From 7234f9ff0376aded832f55ec21887f3cae7c0785 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 26 Jul 2021 17:07:27 +0200 Subject: [PATCH] Added GAMESS files --- Data/CC_cc-pvdz.txt | 75 + Manuscript/Ec.bib | 26 + Manuscript/Ec.tex | 2 +- output/CRCC/benzene.inp | 51 + output/CRCC/benzene.out | 4041 ++++++++++++++++ output/CRCC/cyclopentadiene.inp | 48 + output/CRCC/cyclopentadiene.out | 3308 +++++++++++++ output/CRCC/furan.inp | 46 + output/CRCC/furan.out | 2832 +++++++++++ output/CRCC/imidazole.inp | 46 + output/CRCC/imidazole.out | 2831 +++++++++++ output/CRCC/pyrazine.inp | 47 + output/CRCC/pyrazine.out | 3511 ++++++++++++++ output/CRCC/pyridazine.inp | 47 + output/CRCC/pyridazine.out | 3515 ++++++++++++++ output/CRCC/pyridine.inp | 48 + output/CRCC/pyridine.out | 3783 +++++++++++++++ output/CRCC/pyrimidine.inp | 47 + output/CRCC/pyrimidine.out | 3513 ++++++++++++++ output/CRCC/pyrrole.inp | 47 + output/CRCC/pyrrole.out | 3061 ++++++++++++ output/CRCC/tetrazine.inp | 45 + output/CRCC/tetrazine.out | 3039 ++++++++++++ output/CRCC/thiophene.inp | 274 ++ output/CRCC/thiophene.out | 3072 ++++++++++++ output/CRCC/triazine.inp | 46 + output/CRCC/triazine.out | 3270 +++++++++++++ output/CRCC23/benzene.inp | 51 + output/CRCC23/benzene.out | 7234 +++++++++++++++++++++++++++++ output/CRCC23/cyclopentadiene.inp | 48 + output/CRCC23/cyclopentadiene.out | 5819 +++++++++++++++++++++++ output/CRCC23/furan.inp | 46 + output/CRCC23/furan.out | 4918 ++++++++++++++++++++ output/CRCC23/imidazole.inp | 46 + output/CRCC23/imidazole.out | 4918 ++++++++++++++++++++ output/CRCC23/pyrazine.inp | 47 + output/CRCC23/pyrazine.out | 6230 +++++++++++++++++++++++++ output/CRCC23/pyridazine.inp | 47 + output/CRCC23/pyridazine.out | 6238 +++++++++++++++++++++++++ output/CRCC23/pyridine.inp | 48 + output/CRCC23/pyridine.out | 6731 +++++++++++++++++++++++++++ output/CRCC23/pyrimidine.inp | 47 + output/CRCC23/pyrimidine.out | 6232 +++++++++++++++++++++++++ output/CRCC23/pyrrole.inp | 47 + output/CRCC23/pyrrole.out | 5351 +++++++++++++++++++++ output/CRCC23/tetrazine.inp | 45 + output/CRCC23/tetrazine.out | 5320 +++++++++++++++++++++ output/CRCC23/thiophene.inp | 274 ++ output/CRCC23/thiophene.out | 5337 +++++++++++++++++++++ output/CRCC23/triazine.inp | 46 + output/CRCC23/triazine.out | 5765 +++++++++++++++++++++++ 51 files changed, 111555 insertions(+), 1 deletion(-) create mode 100644 output/CRCC/benzene.inp create mode 100644 output/CRCC/benzene.out create mode 100644 output/CRCC/cyclopentadiene.inp create mode 100644 output/CRCC/cyclopentadiene.out create mode 100644 output/CRCC/furan.inp create mode 100644 output/CRCC/furan.out create mode 100644 output/CRCC/imidazole.inp create mode 100644 output/CRCC/imidazole.out create mode 100644 output/CRCC/pyrazine.inp create mode 100644 output/CRCC/pyrazine.out create mode 100644 output/CRCC/pyridazine.inp create mode 100644 output/CRCC/pyridazine.out create mode 100644 output/CRCC/pyridine.inp create mode 100644 output/CRCC/pyridine.out create mode 100644 output/CRCC/pyrimidine.inp create mode 100644 output/CRCC/pyrimidine.out create mode 100644 output/CRCC/pyrrole.inp create mode 100644 output/CRCC/pyrrole.out create mode 100644 output/CRCC/tetrazine.inp create mode 100644 output/CRCC/tetrazine.out create mode 100644 output/CRCC/thiophene.inp create mode 100644 output/CRCC/thiophene.out create mode 100644 output/CRCC/triazine.inp create mode 100644 output/CRCC/triazine.out create mode 100644 output/CRCC23/benzene.inp create mode 100644 output/CRCC23/benzene.out create mode 100644 output/CRCC23/cyclopentadiene.inp create mode 100644 output/CRCC23/cyclopentadiene.out create mode 100644 output/CRCC23/furan.inp create mode 100644 output/CRCC23/furan.out create mode 100644 output/CRCC23/imidazole.inp create mode 100644 output/CRCC23/imidazole.out create mode 100644 output/CRCC23/pyrazine.inp create mode 100644 output/CRCC23/pyrazine.out create mode 100644 output/CRCC23/pyridazine.inp create mode 100644 output/CRCC23/pyridazine.out create mode 100644 output/CRCC23/pyridine.inp create mode 100644 output/CRCC23/pyridine.out create mode 100644 output/CRCC23/pyrimidine.inp create mode 100644 output/CRCC23/pyrimidine.out create mode 100644 output/CRCC23/pyrrole.inp create mode 100644 output/CRCC23/pyrrole.out create mode 100644 output/CRCC23/tetrazine.inp create mode 100644 output/CRCC23/tetrazine.out create mode 100644 output/CRCC23/thiophene.inp create mode 100644 output/CRCC23/thiophene.out create mode 100644 output/CRCC23/triazine.inp create mode 100644 output/CRCC23/triazine.out diff --git a/Data/CC_cc-pvdz.txt b/Data/CC_cc-pvdz.txt index 86b2c9d..20a28a7 100644 --- a/Data/CC_cc-pvdz.txt +++ b/Data/CC_cc-pvdz.txt @@ -31,11 +31,17 @@ CCSD[T] -193.5445243262 -0.7362045408 CCSD(T) -193.5438903507 -0.7355705652 R-CCSD[T] -193.5378570028 -0.7295372174 R-CCSD(T) -193.5373549904 -0.7290352049 +CR-CCSD[T] -193.5357596466 -0.7274398611 +CR-CCSD(T) -193.5352812197 -0.7269614343 CCSD(TQ),B -193.5443570505 -0.7360372650 R1-CCSD(TQ),A -193.5371158817 -0.7287960963 R1-CCSD(TQ),B -193.5370960385 -0.7287762531 R2-CCSD(TQ),A -193.5373606574 -0.7290408720 R2-CCSD(TQ),B -193.5373095301 -0.7289897447 +CR-CCSD(TQ),A -193.5373607357 -0.7290409503 +CR-CCSD(TQ),B -193.5373354953 -0.7290157099 +CR-CC(2,3),A -193.5402062615 -0.7318864761 +CR-CC(2,3) -193.5439476033 -0.7356278178 ===== @@ -69,11 +75,17 @@ CCSD[T] -229.4086105533 -0.7652979707 CCSD(T) -229.4073470629 -0.7640344803 R-CCSD[T] -229.4019528090 -0.7586402265 R-CCSD(T) -229.4009408311 -0.7576282485 +CR-CCSD[T] -229.3995940322 -0.7562814496 +CR-CCSD(T) -229.3986918231 -0.7553792406 CCSD(TQ),B -229.4077927640 -0.7644801815 R1-CCSD(TQ),A -229.4007307328 -0.7574181502 R1-CCSD(TQ),B -229.4007277896 -0.7574152071 R2-CCSD(TQ),A -229.4012711927 -0.7579586102 R2-CCSD(TQ),B -229.4011607715 -0.7578481889 +CR-CCSD(TQ),A -229.4013521348 -0.7580395522 +CR-CCSD(TQ),B -229.4012648895 -0.7579523069 +CR-CC(2,3),A -229.4036412228 -0.7603286403 +CR-CC(2,3) -229.4074963565 -0.7641837740 ========= @@ -107,11 +119,17 @@ CCSD[T] -225.6108278651 -0.7754711401 CCSD(T) -225.6098793518 -0.7745226269 R-CCSD[T] -225.6039712374 -0.7686145124 R-CCSD(T) -225.6032078455 -0.7678511205 +CR-CCSD[T] -225.6014738193 -0.7661170944 +CR-CCSD(T) -225.6007786664 -0.7654219414 CCSD(TQ),B -225.6104275857 -0.7750708607 R1-CCSD(TQ),A -225.6030313956 -0.7676746706 R1-CCSD(TQ),B -225.6030424564 -0.7676857314 R2-CCSD(TQ),A -225.6035079574 -0.7681512324 R2-CCSD(TQ),B -225.6033739243 -0.7680171993 +CR-CCSD(TQ),A -225.6035072311 -0.7681505061 +CR-CCSD(TQ),B -225.6034011970 -0.7680444720 +CR-CC(2,3),A -225.6058165987 -0.7704598738 +CR-CC(2,3) -225.6098254290 -0.7744687040 ======= @@ -146,11 +164,17 @@ CCSD[T] -209.5842802107 -0.7556655107 CCSD(T) -209.5835546200 -0.7549399199 R-CCSD[T] -209.5776642284 -0.7490495283 R-CCSD(T) -209.5770820626 -0.7484673625 +CR-CCSD[T] -209.5753343077 -0.7467196077 +CR-CCSD(T) -209.5747964783 -0.7461817782 CCSD(TQ),B -209.5840448744 -0.7554301744 R1-CCSD(TQ),A -209.5768727045 -0.7482580045 R1-CCSD(TQ),B -209.5768771835 -0.7482624835 R2-CCSD(TQ),A -209.5772338327 -0.7486191326 R2-CCSD(TQ),B -209.5771293561 -0.7485146561 +CR-CCSD(TQ),A -209.5772279583 -0.7486132582 +CR-CCSD(TQ),B -209.5771493668 -0.7485346667 +CR-CC(2,3),A -209.5796802181 -0.7510655180 +CR-CC(2,3) -209.5835387709 -0.7549240708 ========= @@ -184,11 +208,18 @@ CCSD[T] -552.0466471061 -0.7256446632 CCSD(T) -552.0458123011 -0.7248098582 R-CCSD[T] -552.0393229199 -0.7183204770 R-CCSD(T) -552.0386602703 -0.7176578274 +CR-CCSD[T] -552.0369110307 -0.7159085879 +CR-CCSD(T) -552.0362989736 -0.7152965307 CCSD(TQ),B -552.0462260016 -0.7252235587 R1-CCSD(TQ),A -552.0382928991 -0.7172904562 R1-CCSD(TQ),B -552.0383031587 -0.7173007158 R2-CCSD(TQ),A -552.0386771706 -0.7176747277 R2-CCSD(TQ),B -552.0385749619 -0.7175725190 +CR-CCSD(TQ),A -552.0387322148 -0.7177297719 +CR-CCSD(TQ),B -552.0386585491 -0.7176561063 +CR-CC(2,3),A -552.0416483694 -0.7206459265 +CR-CC(2,3) Y: -552.0458620548 -0.7248596119 + ======= Benzene @@ -224,11 +255,17 @@ CCSD[T] -231.5804698197 -0.8582248386 CCSD(T) -231.5797739196 -0.8575289386 R-CCSD[T] -231.5711846669 -0.8489396858 R-CCSD(T) -231.5706457581 -0.8484007771 +CR-CCSD[T] -231.5684663994 -0.8462214183 +CR-CCSD(T) -231.5679510449 -0.8457060638 CCSD(TQ),B -231.5800226873 -0.8577777063 R1-CCSD(TQ),A -231.5698779665 -0.8476329854 R1-CCSD(TQ),B -231.5698721480 -0.8476271670 R2-CCSD(TQ),A -231.5702396056 -0.8479946246 R2-CCSD(TQ),B -231.5700968675 -0.8478518864 +CR-CCSD(TQ),A -231.5702513530 -0.8480063720 +CR-CCSD(TQ),B -231.5701400000 -0.8478950189 +CR-CC(2,3),A -231.5748534344 -0.8526084534 +CR-CC(2,3) -231.5791787233 -0.8569337423 ======== @@ -263,11 +300,17 @@ CCSD[T] -263.6034413070 -0.9004303611 CCSD(T) -263.6024317808 -0.8994208348 R-CCSD[T] -263.5934869966 -0.8904760506 R-CCSD(T) -263.5927036682 -0.8896927223 +CR-CCSD[T] -263.5904282802 -0.8874173342 +CR-CCSD(T) -263.5896914486 -0.8866805026 CCSD(TQ),B -263.6028552873 -0.8998443413 R1-CCSD(TQ),A -263.5920040986 -0.8889931526 R1-CCSD(TQ),B -263.5920165738 -0.8890056278 R2-CCSD(TQ),A -263.5925816541 -0.8895707081 R2-CCSD(TQ),B -263.5923704825 -0.8893595365 +CR-CCSD(TQ),A -263.5925928754 -0.8895819294 +CR-CCSD(TQ),B -263.5924198168 -0.8894088709 +CR-CC(2,3),A -263.5970059328 -0.8939949868 +CR-CC(2,3) -263.6017227985 -0.8987118525 ========== @@ -302,11 +345,17 @@ CCSD[T] -263.5750081022 -0.9051346468 CCSD(T) -263.5739685173 -0.9040950620 R-CCSD[T] -263.5647306034 -0.8948571481 R-CCSD(T) -263.5639261215 -0.8940526661 +CR-CCSD[T] -263.5616048918 -0.8917314365 +CR-CCSD(T) -263.5608473759 -0.8909739205 CCSD(TQ),B -263.5744545990 -0.9045811436 R1-CCSD(TQ),A -263.5632356454 -0.8933621901 R1-CCSD(TQ),B -263.5632427278 -0.8933692724 R2-CCSD(TQ),A -263.5638313386 -0.8939578832 R2-CCSD(TQ),B -263.5636020954 -0.8937286400 +CR-CCSD(TQ),A -263.5638428171 -0.8939693617 +CR-CCSD(TQ),B -263.5636548399 -0.8937813845 +CR-CC(2,3),A -263.5683698364 -0.8984963810 +CR-CC(2,3) -263.5731733265 -0.9032998712 ======== @@ -342,11 +391,17 @@ CCSD[T] -247.5938457563 -0.8786610490 CCSD(T) -247.5929169946 -0.8777322873 R-CCSD[T] -247.5842095725 -0.8690248653 R-CCSD(T) -247.5834864199 -0.8683017127 +CR-CCSD[T] -247.5813079083 -0.8661232011 +CR-CCSD(T) -247.5806342383 -0.8654495310 CCSD(TQ),B -247.5932141222 -0.8780294149 R1-CCSD(TQ),A -247.5827278301 -0.8675431229 R1-CCSD(TQ),B -247.5827345106 -0.8675498034 R2-CCSD(TQ),A -247.5832042324 -0.8680195252 R2-CCSD(TQ),B -247.5830339582 -0.8678492510 +CR-CCSD(TQ),A -247.5832172062 -0.8680324990 +CR-CCSD(TQ),B -247.5830798484 -0.8678951412 +CR-CC(2,3),A -247.5877458871 -0.8725611799 +CR-CC(2,3) -247.5922426320 -0.8770579247 ========== @@ -381,11 +436,17 @@ CCSD[T] -263.6111505052 -0.8974977037 CCSD(T) -263.6098781612 -0.8962253597 R-CCSD[T] -263.6011437775 -0.8874909761 R-CCSD(T) -263.6001444137 -0.8864916123 +CR-CCSD[T] -263.5980410067 -0.8843882053 +CR-CCSD(T) -263.5971390054 -0.8834862040 CCSD(TQ),B -263.6101607033 -0.8965079019 R1-CCSD(TQ),A -263.5993553459 -0.8857025445 R1-CCSD(TQ),B -263.5993805319 -0.8857277305 R2-CCSD(TQ),A -263.5999432875 -0.8862904860 R2-CCSD(TQ),B -263.5997605561 -0.8861077546 +CR-CCSD(TQ),A -263.5999591562 -0.8863063548 +CR-CCSD(TQ),B -263.5998076365 -0.8861548350 +CR-CC(2,3),A -263.6044505288 -0.8907977274 +CR-CC(2,3) -263.6091410336 -0.8954882322 ========= @@ -417,11 +478,17 @@ CCSD[T] -295.5693130530 -0.9535699581 CCSD(T) -295.5679912846 -0.9522481897 R-CCSD[T] -295.5578922308 -0.9421491360 R-CCSD(T) -295.5568707452 -0.9411276503 +CR-CCSD[T] -295.5543222037 -0.9385791089 +CR-CCSD(T) -295.5533583992 -0.9376153043 CCSD(TQ),B -295.5686908730 -0.9529477782 R1-CCSD(TQ),A -295.5562110279 -0.9404679331 R1-CCSD(TQ),B -295.5562385916 -0.9404954968 R2-CCSD(TQ),A -295.5570183181 -0.9412752232 R2-CCSD(TQ),B -295.5567022411 -0.9409591463 +CR-CCSD(TQ),A -295.5570211657 -0.9412780709 +CR-CCSD(TQ),B -295.5567570668 -0.9410139720 +CR-CC(2,3),A -295.5615743352 -0.9458312403 +CR-CC(2,3) -295.5670472404 -0.9513041455 ======== @@ -456,8 +523,16 @@ CCSD(T) -279.6304634244 -0.9131440209 R-CCSD[T] -279.6217917658 -0.9044723623 R-CCSD(T) -279.6204733160 -0.9031539125 CCSD(TQ),B -279.6306801581 -0.9133607546 +CR-CCSD[T] -279.6184952490 -0.9011758455 +CR-CCSD(T) -279.6173314147 -0.9000120112 R1-CCSD(TQ),A -279.6196264635 -0.9023070600 R1-CCSD(TQ),B -279.6196713075 -0.9023519040 R2-CCSD(TQ),A -279.6203171109 -0.9029977074 R2-CCSD(TQ),B -279.6201338439 -0.9028144404 +CR-CCSD(TQ),A -279.6203442050 -0.9030248015 +CR-CCSD(TQ),B -279.6201880655 -0.9028686620 +CR-CC(2,3),A -279.6248119636 -0.9074925601 +CR-CC(2,3) -279.6297873340 -0.9124679305 + + diff --git a/Manuscript/Ec.bib b/Manuscript/Ec.bib index 7e4811e..3d62c0c 100644 --- a/Manuscript/Ec.bib +++ b/Manuscript/Ec.bib @@ -2488,3 +2488,29 @@ pages = {154102} publisher = {American Institute of Physics}, doi = {10.1063/1.1290609} } +@article{piecuch_2002, + author = {Piecuch, Piotr and Kucharski, Stanis{\l}aw A. and Kowalski, Karol and Musia{\l}, Monika}, + title = {{Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches}}, + journal = {Comput. Phys. Commun.}, + volume = {149}, + number = {2}, + pages = {71--96}, + year = {2002}, + month = {Dec}, + issn = {0010-4655}, + publisher = {North-Holland}, + doi = {10.1016/S0010-4655(02)00598-2} +} +@article{piecuch_2005, + author = {Piecuch, Piotr and W{\l}och, Marta}, + title = {{Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian}}, + journal = {J. Chem. Phys.}, + volume = {123}, + number = {22}, + pages = {224105}, + year = {2005}, + month = {Dec}, + issn = {0021-9606}, + publisher = {American Institute of Physics}, + doi = {10.1063/1.2137318} +} diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index a2b5c09..abb7e72 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -317,7 +317,7 @@ More detail can be found in Ref.~\onlinecite{Nocedal_1999}. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The geometries of the twelve systems considered in the present study were all obtained at the \toto{frozen-core?} CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020a} Note that, for the sake of consistency, the geometry of benzene considered here is different from one of Ref.~\onlinecite{Loos_2020e} which was obtained at a lower level of theory [MP2/6-31G(d)]. \cite{Schreiber_2008} -The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T), CCSD(TQ), CCSD[T], R-CCSD[T] and R-CCSD(T) calculations were made with GAMESS 2014R1, \cite{gamess,kowalski_2000a,kowalski_2000b} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} +The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T), CCSD(TQ), CCSD[T], R-CCSD[T] and R-CCSD(T) calculations were made with GAMESS 2014R1, \cite{gamess,kowalski_2000a,kowalski_2000b,piecuch_2002,piecuch_2005} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} The CIPSI calculations were performed with QUANTUM PACKAGE. \cite{Garniron_2019} In the current implementation, the selection step and the PT2 correction are computed simultaneously via a hybrid semistochastic algorithm.\cite{Garniron_2017,Garniron_2019} %(which explains the statistical error associated with the PT2 correction in the following). Here, we employ the renormalized version of the PT2 correction which was recently implemented and tested for a more efficient extrapolation to the FCI limit thanks to a partial resummation of the higher orders of perturbation. \cite{Garniron_2019} diff --git a/output/CRCC/benzene.inp b/output/CRCC/benzene.inp new file mode 100644 index 0000000..b41f508 --- /dev/null +++ b/output/CRCC/benzene.inp @@ -0,0 +1,51 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +benzene +C1 0 +C 6.0 0.00000000 1.39250319 0.00000000 +C 6.0 -1.20594314 0.69625160 0.00000000 +C 6.0 -1.20594314 -0.69625160 0.00000000 +C 6.0 0.00000000 -1.39250319 0.00000000 +C 6.0 1.20594314 -0.69625160 0.00000000 +C 6.0 1.20594314 0.69625160 0.00000000 +H 1.0 -2.14171677 1.23652075 0.00000000 +H 1.0 -2.14171677 -1.23652075 0.00000000 +H 1.0 0.00000000 -2.47304151 0.00000000 +H 1.0 2.14171677 -1.23652075 0.00000000 +H 1.0 2.14171677 1.23652075 0.00000000 +H 1.0 0.00000000 2.47304151 0.00000000 + $END + + diff --git a/output/CRCC/benzene.out b/output/CRCC/benzene.out new file mode 100644 index 0000000..1344f91 --- /dev/null +++ b/output/CRCC/benzene.out @@ -0,0 +1,4041 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-9.local +under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-9 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174820 +GAMESS supplementary output files will be written to /state/partition1/1174820 +Copying input file benzene.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x benzene + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:27 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>benzene + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.39250319 0.00000000 + INPUT CARD>C 6.0 -1.20594314 0.69625160 0.00000000 + INPUT CARD>C 6.0 -1.20594314 -0.69625160 0.00000000 + INPUT CARD>C 6.0 0.00000000 -1.39250319 0.00000000 + INPUT CARD>C 6.0 1.20594314 -0.69625160 0.00000000 + INPUT CARD>C 6.0 1.20594314 0.69625160 0.00000000 + INPUT CARD>H 1.0 -2.14171677 1.23652075 0.00000000 + INPUT CARD>H 1.0 -2.14171677 -1.23652075 0.00000000 + INPUT CARD>H 1.0 0.00000000 -2.47304151 0.00000000 + INPUT CARD>H 1.0 2.14171677 -1.23652075 0.00000000 + INPUT CARD>H 1.0 2.14171677 1.23652075 0.00000000 + INPUT CARD>H 1.0 0.00000000 2.47304151 0.00000000 + INPUT CARD> $END + INPUT CARD> + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + benzene + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.6314494661 0.0000000000 + C 6.0 -2.2789020914 1.3157247425 0.0000000000 + C 6.0 -2.2789020914 -1.3157247425 0.0000000000 + C 6.0 0.0000000000 -2.6314494661 0.0000000000 + C 6.0 2.2789020914 -1.3157247425 0.0000000000 + C 6.0 2.2789020914 1.3157247425 0.0000000000 + H 1.0 -4.0472578386 2.3366853956 0.0000000000 + H 1.0 -4.0472578386 -2.3366853956 0.0000000000 + H 1.0 0.0000000000 -4.6733708102 0.0000000000 + H 1.0 4.0472578386 -2.3366853956 0.0000000000 + H 1.0 4.0472578386 2.3366853956 0.0000000000 + H 1.0 0.0000000000 4.6733708102 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * + 2 C 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * + 3 C 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * + 4 C 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * + 5 C 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 + 6 C 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * + 7 H 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447 + 8 H 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 + 9 H 3.8655447 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * + 10 H 3.3909759 3.8655447 3.3909759 2.1473894 * 1.0805383 * + 11 H 2.1473894 * 3.3909759 3.8655447 3.3909759 2.1473894 * + 12 H 1.0805383 * 2.1473894 * 3.3909759 3.8655447 3.3909759 + + 6 C 7 H 8 H 9 H 10 H + + 1 C 1.3925032 * 2.1473894 * 3.3909759 3.8655447 3.3909759 + 2 C 2.4118863 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447 + 3 C 2.7850064 * 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 + 4 C 2.4118863 * 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * + 5 C 1.3925032 * 3.8655447 3.3909759 2.1473894 * 1.0805383 * + 6 C 0.0000000 3.3909759 3.8655447 3.3909759 2.1473894 * + 7 H 3.3909759 0.0000000 2.4730415 * 4.2834335 4.9460830 + 8 H 3.8655447 2.4730415 * 0.0000000 2.4730415 * 4.2834335 + 9 H 3.3909759 4.2834335 2.4730415 * 0.0000000 2.4730415 * + 10 H 2.1473894 * 4.9460830 4.2834335 2.4730415 * 0.0000000 + 11 H 1.0805383 * 4.2834335 4.9460830 4.2834335 2.4730415 * + 12 H 2.1473894 * 2.4730415 * 4.2834335 4.9460830 4.2834335 + + 11 H 12 H + + 1 C 2.1473894 * 1.0805383 * + 2 C 3.3909759 2.1473894 * + 3 C 3.8655447 3.3909759 + 4 C 3.3909759 3.8655447 + 5 C 2.1473894 * 3.3909759 + 6 C 1.0805383 * 2.1473894 * + 7 H 4.2834335 2.4730415 * + 8 H 4.9460830 4.2834335 + 9 H 4.2834335 4.9460830 + 10 H 2.4730415 * 4.2834335 + 11 H 0.0000000 2.4730415 * + 12 H 2.4730415 * 0.0000000 + + * ... 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0.813682957883 + + 50 S 156 0.1220000 1.000000000000 + + 51 P 157 0.7270000 1.000000000000 + + H + + 52 S 158 13.0100000 0.033498726390 + 52 S 159 1.9620000 0.234800801174 + 52 S 160 0.4446000 0.813682957883 + + 53 S 161 0.1220000 1.000000000000 + + 54 P 162 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 54 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 120 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 12 + THE NUCLEAR REPULSION ENERGY IS 203.8798333247 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 120 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 114 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 114 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 118512 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 120 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 114 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91881 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 7260 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14880 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8584 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3991 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12458 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11546 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7885 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6406 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6983 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =11854 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3700 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14164 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 20 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 5669 + II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14989 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 201 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 98 + II,JST,KST,LST = 31 1 1 1 NREC = 137 INTLOC = 4248 + II,JST,KST,LST = 32 1 1 1 NREC = 145 INTLOC = 2335 + II,JST,KST,LST = 33 1 1 1 NREC = 153 INTLOC = 7908 + II,JST,KST,LST = 34 1 1 1 NREC = 162 INTLOC = 4067 + II,JST,KST,LST = 35 1 1 1 NREC = 188 INTLOC = 5980 + II,JST,KST,LST = 36 1 1 1 NREC = 217 INTLOC = 6783 + II,JST,KST,LST = 37 1 1 1 NREC = 284 INTLOC =10622 + II,JST,KST,LST = 38 1 1 1 NREC = 298 INTLOC = 3337 + II,JST,KST,LST = 39 1 1 1 NREC = 312 INTLOC = 9687 + II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC = 522 + II,JST,KST,LST = 41 1 1 1 NREC = 367 INTLOC =11976 + II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =10527 + II,JST,KST,LST = 43 1 1 1 NREC = 430 INTLOC = 5065 + II,JST,KST,LST = 44 1 1 1 NREC = 447 INTLOC =12543 + II,JST,KST,LST = 45 1 1 1 NREC = 467 INTLOC = 2600 + II,JST,KST,LST = 46 1 1 1 NREC = 515 INTLOC =10797 + II,JST,KST,LST = 47 1 1 1 NREC = 535 INTLOC = 3985 + II,JST,KST,LST = 48 1 1 1 NREC = 557 INTLOC =11382 + II,JST,KST,LST = 49 1 1 1 NREC = 612 INTLOC =11048 + II,JST,KST,LST = 50 1 1 1 NREC = 634 INTLOC = 7431 + II,JST,KST,LST = 51 1 1 1 NREC = 660 INTLOC = 1921 + II,JST,KST,LST = 52 1 1 1 NREC = 720 INTLOC = 1682 + II,JST,KST,LST = 53 1 1 1 NREC = 744 INTLOC = 7877 + II,JST,KST,LST = 54 1 1 1 NREC = 773 INTLOC = 3134 + SCHWARZ INEQUALITY TEST SKIPPED 60516 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 12571452 + 839 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 3.34 TOTAL CPU TIME = 3.4 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 98.54% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 203.8798333247 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1953 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 140292 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -230.2071863644 -230.2071863644 0.178450840 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -230.6890921557 -0.4819057913 0.053548684 0.059215544 0.000000000 0.000000000 + 3 2 0 -230.7175946207 -0.0285024649 0.012697033 0.020006284 0.000000000 0.000000000 + 4 3 0 -230.7221414546 -0.0045468339 0.002970304 0.002857716 0.000000000 0.000000000 + 5 4 0 -230.7222425925 -0.0001011379 0.000732290 0.000352123 0.000000000 0.000000000 + 6 5 0 -230.7222449039 -0.0000023114 0.000134177 0.000075893 0.000000000 0.000000000 + 7 6 0 -230.7222449797 -0.0000000758 0.000013504 0.000007103 0.000000000 0.000000000 + 8 7 0 -230.7222449810 -0.0000000013 0.000001862 0.000001029 0.000000000 0.000000000 + 9 8 0 -230.7222449811 -0.0000000000 0.000000305 0.000000157 0.000000000 0.000000000 + 10 9 0 -230.7222449811 -0.0000000000 0.000000057 0.000000023 0.000000000 0.000000000 + + RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX + FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -230.7222449811 AFTER 10 ITERATIONS + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -11.2379 -11.2373 -11.2373 -11.2361 -11.2361 + A A A A A + 1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976 + 2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449 + 3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467 + 4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058 + 5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025 + 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603 + 8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807 + 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110 + 11 C 1 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.90 TOTAL CPU TIME = 5.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 96.17% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00430 1.86686 + 2 C 1 S 0.66229 0.47734 + 3 C 1 S 0.43192 0.26752 + 4 C 1 X 0.75699 0.66410 + 5 C 1 Y 0.72294 0.63829 + 6 C 1 Z 0.52789 0.47358 + 7 C 1 X 0.19284 0.29438 + 8 C 1 Y 0.19624 0.35561 + 9 C 1 Z 0.44556 0.46436 + 10 C 1 XX 0.00423 0.19591 + 11 C 1 YY 0.03222 0.19060 + 12 C 1 ZZ 0.02396 0.08468 + 13 C 1 XY 0.01527 0.05673 + 14 C 1 XZ 0.00551 0.03534 + 15 C 1 YZ 0.00000 0.00897 + 16 C 2 S 2.00430 1.86792 + 17 C 2 S 0.66229 0.47842 + 18 C 2 S 0.43192 0.26798 + 19 C 2 X 0.73145 0.64226 + 20 C 2 Y 0.74848 0.66231 + 21 C 2 Z 0.52789 0.47358 + 22 C 2 X 0.19539 0.33934 + 23 C 2 Y 0.19369 0.30916 + 24 C 2 Z 0.44556 0.46436 + 25 C 2 XX 0.00423 0.18384 + 26 C 2 YY 0.02603 0.18895 + 27 C 2 ZZ 0.03015 0.08492 + 28 C 2 XY 0.00795 0.07731 + 29 C 2 XZ 0.01283 0.01556 + 30 C 2 YZ 0.00000 0.02875 + 31 C 3 S 2.00430 1.86792 + 32 C 3 S 0.66229 0.47842 + 33 C 3 S 0.43192 0.26798 + 34 C 3 X 0.73145 0.64226 + 35 C 3 Y 0.74848 0.66231 + 36 C 3 Z 0.52789 0.47358 + 37 C 3 X 0.19539 0.33934 + 38 C 3 Y 0.19369 0.30916 + 39 C 3 Z 0.44556 0.46436 + 40 C 3 XX 0.00423 0.18384 + 41 C 3 YY 0.02603 0.18895 + 42 C 3 ZZ 0.03015 0.08492 + 43 C 3 XY 0.00795 0.07731 + 44 C 3 XZ 0.01283 0.01556 + 45 C 3 YZ 0.00000 0.02875 + 46 C 4 S 2.00430 1.86686 + 47 C 4 S 0.66229 0.47734 + 48 C 4 S 0.43192 0.26752 + 49 C 4 X 0.75699 0.66410 + 50 C 4 Y 0.72294 0.63829 + 51 C 4 Z 0.52789 0.47358 + 52 C 4 X 0.19284 0.29438 + 53 C 4 Y 0.19624 0.35561 + 54 C 4 Z 0.44556 0.46436 + 55 C 4 XX 0.00423 0.19591 + 56 C 4 YY 0.03222 0.19060 + 57 C 4 ZZ 0.02396 0.08468 + 58 C 4 XY 0.01527 0.05673 + 59 C 4 XZ 0.00551 0.03534 + 60 C 4 YZ 0.00000 0.00897 + 61 C 5 S 2.00430 1.86792 + 62 C 5 S 0.66229 0.47842 + 63 C 5 S 0.43192 0.26798 + 64 C 5 X 0.73145 0.64226 + 65 C 5 Y 0.74848 0.66231 + 66 C 5 Z 0.52789 0.47358 + 67 C 5 X 0.19539 0.33934 + 68 C 5 Y 0.19369 0.30916 + 69 C 5 Z 0.44556 0.46436 + 70 C 5 XX 0.00423 0.18384 + 71 C 5 YY 0.02603 0.18895 + 72 C 5 ZZ 0.03015 0.08492 + 73 C 5 XY 0.00795 0.07731 + 74 C 5 XZ 0.01283 0.01556 + 75 C 5 YZ 0.00000 0.02875 + 76 C 6 S 2.00430 1.86792 + 77 C 6 S 0.66229 0.47842 + 78 C 6 S 0.43192 0.26798 + 79 C 6 X 0.73145 0.64226 + 80 C 6 Y 0.74848 0.66231 + 81 C 6 Z 0.52789 0.47358 + 82 C 6 X 0.19539 0.33934 + 83 C 6 Y 0.19369 0.30916 + 84 C 6 Z 0.44556 0.46436 + 85 C 6 XX 0.00423 0.18384 + 86 C 6 YY 0.02603 0.18895 + 87 C 6 ZZ 0.03015 0.08492 + 88 C 6 XY 0.00795 0.07731 + 89 C 6 XZ 0.01283 0.01556 + 90 C 6 YZ 0.00000 0.02875 + 91 H 7 S 0.76347 0.59969 + 92 H 7 S 0.18254 0.24420 + 93 H 7 X 0.01763 0.03386 + 94 H 7 Y 0.00844 0.02087 + 95 H 7 Z 0.00576 0.01775 + 96 H 8 S 0.76347 0.59969 + 97 H 8 S 0.18254 0.24420 + 98 H 8 X 0.01763 0.03386 + 99 H 8 Y 0.00844 0.02087 + 100 H 8 Z 0.00576 0.01775 + 101 H 9 S 0.76347 0.60554 + 102 H 9 S 0.18254 0.24467 + 103 H 9 X 0.00385 0.01492 + 104 H 9 Y 0.02223 0.04078 + 105 H 9 Z 0.00576 0.01775 + 106 H 10 S 0.76347 0.59969 + 107 H 10 S 0.18254 0.24420 + 108 H 10 X 0.01763 0.03386 + 109 H 10 Y 0.00844 0.02087 + 110 H 10 Z 0.00576 0.01775 + 111 H 11 S 0.76347 0.59969 + 112 H 11 S 0.18254 0.24420 + 113 H 11 X 0.01763 0.03386 + 114 H 11 Y 0.00844 0.02087 + 115 H 11 Z 0.00576 0.01775 + 116 H 12 S 0.76347 0.60554 + 117 H 12 S 0.18254 0.24467 + 118 H 12 X 0.00385 0.01492 + 119 H 12 Y 0.02223 0.04078 + 120 H 12 Z 0.00576 0.01775 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6866582 + 2 0.5573714 4.6866582 + 3 -0.0518010 0.5573714 4.6866582 + 4 -0.0374340 -0.0518010 0.5573714 4.6866582 + 5 -0.0518010 -0.0374340 -0.0518010 0.5573714 4.6866582 + 6 0.5573714 -0.0518010 -0.0374340 -0.0518010 0.5573714 + 7 -0.0359499 0.4219617 -0.0359499 0.0060834 -0.0004303 + 8 0.0060835 -0.0359499 0.4219617 -0.0359499 0.0060835 + 9 -0.0004303 0.0060835 -0.0359499 0.4219617 -0.0359499 + 10 0.0060834 -0.0004303 0.0060835 -0.0359499 0.4219617 + 11 -0.0359499 0.0060835 -0.0004303 0.0060835 -0.0359499 + 12 0.4219617 -0.0359499 0.0060835 -0.0004303 0.0060835 + + 6 7 8 9 10 + + 6 4.6866582 + 7 0.0060835 0.6343552 + 8 -0.0004303 -0.0090019 0.6343552 + 9 0.0060835 -0.0001767 -0.0090019 0.6343552 + 10 -0.0359499 0.0000400 -0.0001767 -0.0090019 0.6343552 + 11 0.4219617 -0.0001767 0.0000400 -0.0001767 -0.0090019 + 12 -0.0359499 -0.0090019 -0.0001767 0.0000400 -0.0001767 + + 11 12 + + 11 0.6343552 + 12 -0.0090019 0.6343552 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.022163 -0.022163 6.074270 -0.074270 + 2 C 6.022163 -0.022163 6.084661 -0.084661 + 3 C 6.022163 -0.022163 6.084661 -0.084661 + 4 C 6.022163 -0.022163 6.074270 -0.074270 + 5 C 6.022163 -0.022163 6.084661 -0.084661 + 6 C 6.022163 -0.022163 6.084661 -0.084661 + 7 H 0.977837 0.022163 0.916376 0.083624 + 8 H 0.977837 0.022163 0.916376 0.083624 + 9 H 0.977837 0.022163 0.923655 0.076345 + 10 H 0.977837 0.022163 0.916376 0.083624 + 11 H 0.977837 0.022163 0.916376 0.083624 + 12 H 0.977837 0.022163 0.923655 0.076345 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 2 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 3 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 4 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 5 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 6 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 7 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 12 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.393 1.461 1 4 2.785 0.085 1 6 1.393 1.461 + 1 12 1.081 0.977 2 3 1.393 1.461 2 5 2.785 0.085 + 2 7 1.081 0.977 3 4 1.393 1.461 3 6 2.785 0.085 + 3 8 1.081 0.977 4 5 1.393 1.461 4 9 1.081 0.977 + 5 6 1.393 1.461 5 10 1.081 0.977 6 11 1.081 0.977 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.986 3.986 -0.000 + 2 C 3.986 3.986 0.000 + 3 C 3.986 3.986 -0.000 + 4 C 3.986 3.986 -0.000 + 5 C 3.986 3.986 0.000 + 6 C 3.986 3.986 -0.000 + 7 H 0.981 0.981 0.000 + 8 H 0.981 0.981 -0.000 + 9 H 0.981 0.981 -0.000 + 10 H 0.981 0.981 0.000 + 11 H 0.981 0.981 -0.000 + 12 H 0.981 0.981 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 -0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 95.32% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 114 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 114 + TOTAL NUMBER OF MOLECULAR ORBITALS = 114 + TOTAL NUMBER OF ATOMIC ORBITALS = 120 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -294.6611328257 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 94221842 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 1003442 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 94221842 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 871200 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 31495442 WORDS, + DISTRIBUTING 3 PASSES EACH CONTAINING 36 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.83 SECONDS. + PASS # 2 TOOK 3.68 SECONDS. + PASS # 3 TOOK 3.82 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4177297 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 10.53 TOTAL CPU TIME = 15.8 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 16.2 SECONDS, CPU UTILIZATION IS 97.96% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39443493 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 12899712 WORDS. + 4177297 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1900 [IJ|KL] TYPE, 40861 [AJ|KL] TYPE, + 128129 [AB|IJ] TYPE, 235040 [IA|BJ] TYPE, + 1468554 [AB|CI] TYPE, 2302813 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 2.45 TOTAL CPU TIME = 18.3 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 98.23% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 21031371 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7942213866 CONV.: 1.3744E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8121737297 CONV.: -9.1477E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8142282229 CONV.: -2.6293E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8162367003 CONV.: 1.8573E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8163241970 CONV.: 1.8268E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8179137319 CONV.: 1.3075E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8215864644 CONV.: 6.4706E-04 + ITER: 8 CCSD CORR. ENERGY: -0.8218266718 CONV.: 1.0433E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8217870574 CONV.: -1.4609E-05 + ITER: 10 CCSD CORR. ENERGY: -0.8217885883 CONV.: -7.3651E-06 + ITER: 11 CCSD CORR. ENERGY: -0.8217880275 CONV.: -1.9079E-06 + ITER: 12 CCSD CORR. ENERGY: -0.8217885434 CONV.: -7.2058E-07 + ITER: 13 CCSD CORR. ENERGY: -0.8217886923 CONV.: -1.4701E-07 + ITER: 14 CCSD CORR. ENERGY: -0.8217887427 CONV.: -4.1904E-08 + ITER: 15 CCSD CORR. ENERGY: -0.8217887538 CONV.: -4.1904E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.7823320521 + CCSD CORRELATION ENERGY: -0.8217887538 + + T1 DIAGNOSTIC = 0.00980750 + NORM OF THE T1 VECTOR= 0.05371787 + NORM OF THE T2 VECTOR= 0.52039455 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.023684 FOR I= 21 -> A= 41 + T1 AMPLITUDE IS -0.023684 FOR I= 20 -> A= 40 + T1 AMPLITUDE IS -0.017158 FOR I= 17 -> A= 38 + T1 AMPLITUDE IS 0.009219 FOR I= 14 -> A= 35 + T1 AMPLITUDE IS 0.009036 FOR I= 12 -> A= 36 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.088372 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS -0.088372 FOR I,J= 20 20 -> A,B= 23 23 + T2 AMPLITUDE IS 0.052501 FOR I,J= 20 21 -> A,B= 22 23 + T2 AMPLITUDE IS -0.039070 FOR I,J= 17 21 -> A,B= 22 30 + T2 AMPLITUDE IS 0.039070 FOR I,J= 20 17 -> A,B= 30 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 81.21 TOTAL CPU TIME = 99.5 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.30% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 17882784 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 14817132 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 26882487 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15131007 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15444882 WORDS. + MEMORY USAGE BY WDEX: 14817132 NEEDED, 39999892 AVAILABLE + MEMORY USAGE BY INTQUAT2: 18709182 NEEDED, 39999892 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15129612 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15443487 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 4697802 WORDS. + MEMORY USAGE BY RANK1: 6642432 NEEDED, 39999892 AVAILABLE + MEMORY USAGE BY T2HPT2: 17514225 NEEDED, 39999892 AVAILABLE + MEMORY USAGE BY T2PPT2: 15568200 NEEDED, 39999892 AVAILABLE + MEMORY USAGE BY T2HHT3: 9840750 NEEDED, 39999892 AVAILABLE + MEMORY USAGE BY T2WWT3: 19709182 NEEDED, 39999892 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.29190375 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -230.7222449811 + MBPT(2) ENERGY: -231.5045770331 CORR.E= -0.7823320521 + CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538 + CCSD[T] ENERGY: -231.5804698197 CORR.E= -0.8582248386 + CCSD(T) ENERGY: -231.5797739196 CORR.E= -0.8575289386 + R-CCSD[T] ENERGY: -231.5711846669 CORR.E= -0.8489396858 + R-CCSD(T) ENERGY: -231.5706457581 CORR.E= -0.8484007771 + CR-CCSD[T] ENERGY: -231.5684663994 CORR.E= -0.8462214183 + CR-CCSD(T) ENERGY: -231.5679510449 CORR.E= -0.8457060638 + + R-CCSD[T] DENOMINATOR 1.3419828379 + R-CCSD(T) DENOMINATOR 1.3430089273 + + CCSD(TQ),B ENERGY: -231.5800226873 CORR.E= -0.8577777063 + R1-CCSD(TQ),A ENERGY: -231.5698779665 CORR.E= -0.8476329854 + R1-CCSD(TQ),B ENERGY: -231.5698721480 CORR.E= -0.8476271670 + R2-CCSD(TQ),A ENERGY: -231.5702396056 CORR.E= -0.8479946246 + R2-CCSD(TQ),B ENERGY: -231.5700968675 CORR.E= -0.8478518864 + CR-CCSD(TQ),A ENERGY: -231.5702513530 CORR.E= -0.8480063720 + CR-CCSD(TQ),B ENERGY: -231.5701400000 CORR.E= -0.8478950189 + + CCSD(TQ),A DENOMINATOR 1.3890085061 + CCSD(TQ),B DENOMINATOR 1.3928468528 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -231.5701400000 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 2390.38 TOTAL CPU TIME = 2489.9 ( 41.5 MIN) + TOTAL WALL CLOCK TIME= 2507.1 SECONDS, CPU UTILIZATION IS 99.31% + 39443601 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:37:14 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 2388.895 + 100.989 = 2489.885 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-9.local were: +-rw-rw-r-- 1 scemama scemama 223801 Jul 26 15:55 /state/partition1/1174820/benzene.dat +-rw-rw-r-- 1 scemama scemama 1176 Jul 26 15:55 /state/partition1/1174820/benzene.F05 +-rw-rw-r-- 1 scemama scemama 151033424 Jul 26 15:55 /state/partition1/1174820/benzene.F08 +-rw-rw-r-- 1 scemama scemama 50271560 Jul 26 15:55 /state/partition1/1174820/benzene.F09 +-rw-rw-r-- 1 scemama scemama 2388560 Jul 26 16:37 /state/partition1/1174820/benzene.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:20 /state/partition1/1174820/benzene.F41 +-rw-rw-r-- 1 scemama scemama 69192 Jul 26 16:20 /state/partition1/1174820/benzene.F42 +-rw-rw-r-- 1 scemama scemama 7005690000 Jul 26 16:36 /state/partition1/1174820/benzene.F43 +-rw-rw-r-- 1 scemama scemama 307524000 Jul 26 16:20 /state/partition1/1174820/benzene.F61 +-rw-rw-r-- 1 scemama scemama 8549376 Jul 26 15:57 /state/partition1/1174820/benzene.F70 +-rw-rw-r-- 1 scemama scemama 155793600 Jul 26 15:57 /state/partition1/1174820/benzene.F71 +-rw-rw-r-- 1 scemama scemama 1698801984 Jul 26 15:55 /state/partition1/1174820/benzene.F72 +-rw-rw-r-- 1 scemama scemama 44640 Jul 26 15:58 /state/partition1/1174820/benzene.F73 +-rw-rw-r-- 1 scemama scemama 108977400 Jul 26 15:58 /state/partition1/1174820/benzene.F74 +-rw-rw-r-- 1 scemama scemama 8558358480 Jul 26 15:59 /state/partition1/1174820/benzene.F75 +-rw-rw-r-- 1 scemama scemama 10044000 Jul 26 15:59 /state/partition1/1174820/benzene.F76 +-rw-rw-r-- 1 scemama scemama 386091360 Jul 26 15:59 /state/partition1/1174820/benzene.F77 +-rw-rw-r-- 1 scemama scemama 124545600 Jul 26 16:20 /state/partition1/1174820/benzene.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:57 /state/partition1/1174820/benzene.F85 +-rw-rw-r-- 1 scemama scemama 598441608 Jul 26 16:20 /state/partition1/1174820/benzene.F86 diff --git a/output/CRCC/cyclopentadiene.inp b/output/CRCC/cyclopentadiene.inp new file mode 100644 index 0000000..0b788ae --- /dev/null +++ b/output/CRCC/cyclopentadiene.inp @@ -0,0 +1,48 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 -1.23358114 +C 6.0 0.00000000 1.17587987 -0.30094937 +C 6.0 0.00000000 -1.17587987 -0.30094937 +C 6.0 0.00000000 0.73298691 0.97248442 +C 6.0 0.00000000 -0.73298691 0.97248442 +H 1.0 0.87912477 0.00000000 -1.88606325 +H 1.0 -0.87912477 0.00000000 -1.88606325 +H 1.0 0.00000000 2.20428981 -0.62504626 +H 1.0 0.00000000 -2.20428981 -0.62504626 +H 1.0 0.00000000 1.34683318 1.85927632 +H 1.0 0.00000000 -1.34683318 1.85927632 + $END diff --git a/output/CRCC/cyclopentadiene.out b/output/CRCC/cyclopentadiene.out new file mode 100644 index 0000000..d3328f1 --- /dev/null +++ b/output/CRCC/cyclopentadiene.out @@ -0,0 +1,3308 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-8.local +under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-8 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174821 +GAMESS supplementary output files will be written to /state/partition1/1174821 +Copying input file cyclopentadiene.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x cyclopentadiene + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:27 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.23358114 + INPUT CARD>C 6.0 0.00000000 1.17587987 -0.30094937 + INPUT CARD>C 6.0 0.00000000 -1.17587987 -0.30094937 + INPUT CARD>C 6.0 0.00000000 0.73298691 0.97248442 + INPUT CARD>C 6.0 0.00000000 -0.73298691 0.97248442 + INPUT CARD>H 1.0 0.87912477 0.00000000 -1.88606325 + INPUT CARD>H 1.0 -0.87912477 0.00000000 -1.88606325 + INPUT CARD>H 1.0 0.00000000 2.20428981 -0.62504626 + INPUT CARD>H 1.0 0.00000000 -2.20428981 -0.62504626 + INPUT CARD>H 1.0 0.00000000 1.34683318 1.85927632 + INPUT CARD>H 1.0 0.00000000 -1.34683318 1.85927632 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 -2.3311303382 + C 6.0 0.0000000000 2.2220907488 -0.5687118455 + C 6.0 0.0000000000 -2.2220907488 -0.5687118455 + C 6.0 0.0000000000 1.3851444125 1.8377290811 + C 6.0 0.0000000000 -1.3851444125 1.8377290811 + H 1.0 1.6613049243 0.0000000000 -3.5641427380 + H 1.0 -1.6613049243 0.0000000000 -3.5641427380 + H 1.0 0.0000000000 4.1655037384 -1.1811661611 + H 1.0 0.0000000000 -4.1655037384 -1.1811661611 + H 1.0 0.0000000000 2.5451456614 3.5135227803 + H 1.0 0.0000000000 -2.5451456614 3.5135227803 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 1.5008316 * 1.5008316 * 2.3246494 * 2.3246494 * + 2 C 1.5008316 * 0.0000000 2.3517597 * 1.3482536 * 2.2946472 * + 3 C 1.5008316 * 2.3517597 * 0.0000000 2.2946472 * 1.3482536 * + 4 C 2.3246494 * 1.3482536 * 2.2946472 * 0.0000000 1.4659738 * + 5 C 2.3246494 * 2.2946472 * 1.3482536 * 1.4659738 * 0.0000000 + 6 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923 + 7 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923 + 8 H 2.2867462 * 1.0782698 * 3.3956716 2.1718279 * 3.3436057 + 9 H 2.2867462 * 3.3956716 1.0782698 * 3.3436057 2.1718279 * + 10 H 3.3733851 2.1669795 * 3.3212432 1.0785208 * 2.2609846 * + 11 H 3.3733851 3.3212432 2.1669795 * 2.2609846 * 1.0785208 * + + 6 H 7 H 8 H 9 H 10 H + + 1 C 1.0948028 * 1.0948028 * 2.2867462 * 2.2867462 * 3.3733851 + 2 C 2.1605878 * 2.1605878 * 1.0782698 * 3.3956716 2.1669795 * + 3 C 2.1605878 * 2.1605878 * 3.3956716 1.0782698 * 3.3212432 + 4 C 3.0791923 3.0791923 2.1718279 * 3.3436057 1.0785208 * + 5 C 3.0791923 3.0791923 3.3436057 2.1718279 * 2.2609846 * + 6 H 0.0000000 1.7582495 * 2.6873626 * 2.6873626 * 4.0760751 + 7 H 1.7582495 * 0.0000000 2.6873626 * 2.6873626 * 4.0760751 + 8 H 2.6873626 * 2.6873626 * 0.0000000 4.4085796 2.6281344 * + 9 H 2.6873626 * 2.6873626 * 4.4085796 0.0000000 4.3338589 + 10 H 4.0760751 4.0760751 2.6281344 * 4.3338589 0.0000000 + 11 H 4.0760751 4.0760751 4.3338589 2.6281344 * 2.6936664 * + + 11 H + + 1 C 3.3733851 + 2 C 3.3212432 + 3 C 2.1669795 * + 4 C 2.2609846 * + 5 C 1.0785208 * + 6 H 4.0760751 + 7 H 4.0760751 + 8 H 4.3338589 + 9 H 2.6281344 * + 10 H 2.6936664 * + 11 H 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + C + + 25 S 89 6665.0000000 0.000691583963 + 25 S 90 1000.0000000 0.005325796153 + 25 S 91 228.0000000 0.027060721042 + 25 S 92 64.7100000 0.101656846141 + 25 S 93 21.0600000 0.274574823617 + 25 S 94 7.4950000 0.448294318924 + 25 S 95 2.7970000 0.284902610715 + 25 S 96 0.5215000 0.015194859206 + + 26 S 97 6665.0000000 -0.000293269653 + 26 S 98 1000.0000000 -0.002318035474 + 26 S 99 228.0000000 -0.011499786039 + 26 S 100 64.7100000 -0.046826727010 + 26 S 101 21.0600000 -0.128466168750 + 26 S 102 7.4950000 -0.301266272463 + 26 S 103 2.7970000 -0.255630702330 + 26 S 104 0.5215000 1.093793361012 + + 27 S 105 0.1596000 1.000000000000 + + 28 P 106 9.4390000 0.056979251590 + 28 P 107 2.0020000 0.313207211501 + 28 P 108 0.5456000 0.760376741738 + + 29 P 109 0.1517000 1.000000000000 + + 30 D 110 0.5500000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + H + + 43 S 131 13.0100000 0.033498726390 + 43 S 132 1.9620000 0.234800801174 + 43 S 133 0.4446000 0.813682957883 + + 44 S 134 0.1220000 1.000000000000 + + 45 P 135 0.7270000 1.000000000000 + + H + + 46 S 136 13.0100000 0.033498726390 + 46 S 137 1.9620000 0.234800801174 + 46 S 138 0.4446000 0.813682957883 + + 47 S 139 0.1220000 1.000000000000 + + 48 P 140 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 11 + THE NUCLEAR REPULSION ENERGY IS 156.8900274119 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 105 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 100 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 100 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 91931 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 105 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 100 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14853 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8530 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3107 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3792 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12144 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10916 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7927 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 7078 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8350 + II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1357 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12616 + II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7534 + II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 9876 + II,JST,KST,LST = 27 1 1 1 NREC = 66 INTLOC = 849 + II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC =10368 + II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =12002 + II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =12768 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5484 + II,JST,KST,LST = 32 1 1 1 NREC = 153 INTLOC =13037 + II,JST,KST,LST = 33 1 1 1 NREC = 169 INTLOC = 52 + II,JST,KST,LST = 34 1 1 1 NREC = 217 INTLOC = 6934 + II,JST,KST,LST = 35 1 1 1 NREC = 234 INTLOC =13031 + II,JST,KST,LST = 36 1 1 1 NREC = 253 INTLOC = 89 + II,JST,KST,LST = 37 1 1 1 NREC = 310 INTLOC = 7764 + II,JST,KST,LST = 38 1 1 1 NREC = 324 INTLOC =14861 + II,JST,KST,LST = 39 1 1 1 NREC = 340 INTLOC = 2754 + II,JST,KST,LST = 40 1 1 1 NREC = 384 INTLOC =14052 + II,JST,KST,LST = 41 1 1 1 NREC = 401 INTLOC = 5134 + II,JST,KST,LST = 42 1 1 1 NREC = 419 INTLOC = 1833 + II,JST,KST,LST = 43 1 1 1 NREC = 468 INTLOC =11930 + II,JST,KST,LST = 44 1 1 1 NREC = 486 INTLOC =13772 + II,JST,KST,LST = 45 1 1 1 NREC = 507 INTLOC = 7782 + II,JST,KST,LST = 46 1 1 1 NREC = 558 INTLOC = 5466 + II,JST,KST,LST = 47 1 1 1 NREC = 579 INTLOC = 1213 + II,JST,KST,LST = 48 1 1 1 NREC = 602 INTLOC = 9924 + SCHWARZ INEQUALITY TEST SKIPPED 16328 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9893894 + 660 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.13 TOTAL CPU TIME = 2.2 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 96.43% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 156.8900274119 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1476 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 114549 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -192.3458535296 -192.3458535296 0.189870747 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -192.7735788815 -0.4277253519 0.066165098 0.062056201 0.000000000 0.000000000 + 3 2 0 -192.8022982337 -0.0287193522 0.021772790 0.016519214 0.000000000 0.000000000 + 4 3 0 -192.8080734237 -0.0057751900 0.005590718 0.002545068 0.000000000 0.000000000 + 5 4 0 -192.8082913692 -0.0002179455 0.002466244 0.001831274 0.000000000 0.000000000 + 6 5 0 -192.8083153807 -0.0000240115 0.000730711 0.000592113 0.000000000 0.000000000 + 7 6 0 -192.8083194896 -0.0000041088 0.000289216 0.000139928 0.000000000 0.000000000 + 8 7 0 -192.8083197635 -0.0000002740 0.000086360 0.000039968 0.000000000 0.000000000 + 9 8 0 -192.8083197842 -0.0000000207 0.000015859 0.000007217 0.000000000 0.000000000 + 10 9 0 -192.8083197854 -0.0000000012 0.000003798 0.000001166 0.000000000 0.000000000 + 11 10 0 -192.8083197854 -0.0000000000 0.000000982 0.000000286 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1.401752 -1.081568 -3.168968 + 64 C 5 X 0.042024 0.000000 0.000000 0.000000 0.000000 + 65 C 5 Y 0.000000 -0.386502 0.455103 0.005268 0.274739 + 66 C 5 Z 0.000000 0.383878 0.433430 -0.342573 -0.306751 + 67 C 5 X 0.025375 0.000000 0.000000 0.000000 0.000000 + 68 C 5 Y 0.000000 0.072470 -0.374522 0.160551 -0.430730 + 69 C 5 Z 0.000000 0.282532 -1.051042 0.132322 0.570879 + 70 C 5 XX 0.000000 -0.246034 -0.074120 0.330742 0.575117 + 71 C 5 YY 0.000000 -0.067208 1.007813 0.250531 0.229467 + 72 C 5 ZZ 0.000000 0.313241 -0.933693 -0.581273 -0.804584 + 73 C 5 XY 0.033242 0.000000 0.000000 0.000000 0.000000 + 74 C 5 XZ -0.163819 0.000000 0.000000 0.000000 0.000000 + 75 C 5 YZ 0.000000 -0.312143 -0.461998 0.597932 1.568848 + 76 H 6 S 1.392224 0.000000 0.000000 0.186188 0.000000 + 77 H 6 S 0.575206 0.000000 0.000000 0.027025 0.000000 + 78 H 6 X -0.888237 0.000000 0.000000 -0.245389 0.000000 + 79 H 6 Y 0.000000 0.029691 -0.137774 0.000000 0.079075 + 80 H 6 Z 0.626054 0.000000 0.000000 -0.140129 0.000000 + 81 H 7 S -1.392224 0.000000 0.000000 0.186188 0.000000 + 82 H 7 S -0.575206 0.000000 0.000000 0.027025 0.000000 + 83 H 7 X -0.888237 0.000000 0.000000 0.245389 0.000000 + 84 H 7 Y 0.000000 0.029691 -0.137774 0.000000 0.079075 + 85 H 7 Z -0.626054 0.000000 0.000000 -0.140129 0.000000 + 86 H 8 S 0.000000 1.073536 0.049522 -1.273032 0.946076 + 87 H 8 S 0.000000 0.389988 0.098708 -0.241582 0.033770 + 88 H 8 X -0.225788 0.000000 0.000000 0.000000 0.000000 + 89 H 8 Y 0.000000 -0.908343 -0.162154 0.797815 -0.609616 + 90 H 8 Z 0.000000 0.289820 -0.396106 -0.296846 0.052582 + 91 H 9 S 0.000000 -1.073536 -0.049522 -1.273032 -0.946076 + 92 H 9 S 0.000000 -0.389988 -0.098708 -0.241582 -0.033770 + 93 H 9 X -0.225788 0.000000 0.000000 0.000000 0.000000 + 94 H 9 Y 0.000000 -0.908343 -0.162154 -0.797815 -0.609616 + 95 H 9 Z 0.000000 -0.289820 0.396106 -0.296846 -0.052582 + 96 H 10 S 0.000000 0.658458 0.096850 0.770369 -1.503959 + 97 H 10 S 0.000000 0.254073 -0.105676 0.136011 -0.068893 + 98 H 10 X 0.059476 0.000000 0.000000 0.000000 0.000000 + 99 H 10 Y 0.000000 -0.364658 0.449266 -0.426137 0.532427 + 100 H 10 Z 0.000000 -0.471694 -0.468557 -0.336000 0.785344 + 101 H 11 S 0.000000 -0.658458 -0.096850 0.770369 1.503959 + 102 H 11 S 0.000000 -0.254073 0.105676 0.136011 0.068893 + 103 H 11 X 0.059476 0.000000 0.000000 0.000000 0.000000 + 104 H 11 Y 0.000000 -0.364658 0.449266 0.426137 0.532427 + 105 H 11 Z 0.000000 0.471694 0.468557 -0.336000 -0.785344 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.77 TOTAL CPU TIME = 3.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 94.47% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00532 1.87264 + 2 C 1 S 0.65506 0.46091 + 3 C 1 S 0.32664 0.26958 + 4 C 1 X 0.67665 0.60364 + 5 C 1 Y 0.67496 0.60044 + 6 C 1 Z 0.70253 0.62110 + 7 C 1 X 0.30459 0.42819 + 8 C 1 Y 0.24716 0.33118 + 9 C 1 Z 0.27655 0.34875 + 10 C 1 XX 0.00807 0.14365 + 11 C 1 YY 0.01947 0.15316 + 12 C 1 ZZ 0.01243 0.14072 + 13 C 1 XY 0.01896 0.02879 + 14 C 1 XZ 0.02427 0.05334 + 15 C 1 YZ 0.00000 0.04944 + 16 C 2 S 2.00427 1.87012 + 17 C 2 S 0.65792 0.48092 + 18 C 2 S 0.51015 0.27635 + 19 C 2 X 0.53340 0.48879 + 20 C 2 Y 0.70906 0.62484 + 21 C 2 Z 0.74310 0.66391 + 22 C 2 X 0.45780 0.46180 + 23 C 2 Y 0.21801 0.34901 + 24 C 2 Z 0.19135 0.30858 + 25 C 2 XX 0.01881 0.08805 + 26 C 2 YY 0.01042 0.18968 + 27 C 2 ZZ 0.00470 0.18282 + 28 C 2 XY 0.01719 0.00883 + 29 C 2 XZ 0.02823 0.03332 + 30 C 2 YZ 0.00000 0.06815 + 31 C 3 S 2.00427 1.87012 + 32 C 3 S 0.65792 0.48092 + 33 C 3 S 0.51015 0.27635 + 34 C 3 X 0.53340 0.48879 + 35 C 3 Y 0.70906 0.62484 + 36 C 3 Z 0.74310 0.66391 + 37 C 3 X 0.45780 0.46180 + 38 C 3 Y 0.21801 0.34901 + 39 C 3 Z 0.19135 0.30858 + 40 C 3 XX 0.01881 0.08805 + 41 C 3 YY 0.01042 0.18968 + 42 C 3 ZZ 0.00470 0.18282 + 43 C 3 XY 0.01719 0.00883 + 44 C 3 XZ 0.02823 0.03332 + 45 C 3 YZ 0.00000 0.06815 + 46 C 4 S 2.00420 1.86891 + 47 C 4 S 0.66108 0.48151 + 48 C 4 S 0.46850 0.27470 + 49 C 4 X 0.53428 0.48246 + 50 C 4 Y 0.71150 0.63036 + 51 C 4 Z 0.74920 0.66181 + 52 C 4 X 0.44597 0.46348 + 53 C 4 Y 0.19595 0.31977 + 54 C 4 Z 0.16439 0.33356 + 55 C 4 XX 0.02077 0.08771 + 56 C 4 YY 0.01130 0.17947 + 57 C 4 ZZ 0.01012 0.19725 + 58 C 4 XY 0.01238 0.02449 + 59 C 4 XZ 0.02672 0.02173 + 60 C 4 YZ 0.00000 0.07116 + 61 C 5 S 2.00420 1.86891 + 62 C 5 S 0.66108 0.48151 + 63 C 5 S 0.46850 0.27470 + 64 C 5 X 0.53428 0.48246 + 65 C 5 Y 0.71150 0.63036 + 66 C 5 Z 0.74920 0.66181 + 67 C 5 X 0.44597 0.46348 + 68 C 5 Y 0.19595 0.31977 + 69 C 5 Z 0.16439 0.33356 + 70 C 5 XX 0.02077 0.08771 + 71 C 5 YY 0.01130 0.17947 + 72 C 5 ZZ 0.01012 0.19725 + 73 C 5 XY 0.01238 0.02449 + 74 C 5 XZ 0.02672 0.02173 + 75 C 5 YZ 0.00000 0.07116 + 76 H 6 S 0.74681 0.59718 + 77 H 6 S 0.16243 0.24282 + 78 H 6 X 0.01610 0.03081 + 79 H 6 Y 0.00428 0.01648 + 80 H 6 Z 0.01057 0.02371 + 81 H 7 S 0.74681 0.59718 + 82 H 7 S 0.16243 0.24282 + 83 H 7 X 0.01610 0.03081 + 84 H 7 Y 0.00428 0.01648 + 85 H 7 Z 0.01057 0.02371 + 86 H 8 S 0.75738 0.59710 + 87 H 8 S 0.18993 0.25083 + 88 H 8 X 0.00610 0.01966 + 89 H 8 Y 0.02077 0.03950 + 90 H 8 Z 0.00574 0.01721 + 91 H 9 S 0.75738 0.59710 + 92 H 9 S 0.18993 0.25083 + 93 H 9 X 0.00610 0.01966 + 94 H 9 Y 0.02077 0.03950 + 95 H 9 Z 0.00574 0.01721 + 96 H 10 S 0.75984 0.59441 + 97 H 10 S 0.19060 0.25060 + 98 H 10 X 0.00591 0.01803 + 99 H 10 Y 0.01010 0.02398 + 100 H 10 Z 0.01636 0.03135 + 101 H 11 S 0.75984 0.59441 + 102 H 11 S 0.19060 0.25060 + 103 H 11 X 0.00591 0.01803 + 104 H 11 Y 0.01010 0.02398 + 105 H 11 Z 0.01636 0.03135 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.5705314 + 2 0.4217171 4.8741645 + 3 0.4217171 -0.1166534 4.8741645 + 4 -0.0937936 0.6410975 -0.0721496 4.7521167 + 5 -0.0937936 -0.0721496 0.6410975 0.4193778 4.7521167 + 6 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619 + 7 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619 + 8 -0.0308851 0.4233843 0.0037370 -0.0260481 0.0049321 + 9 -0.0308851 0.0037370 0.4233843 0.0049321 -0.0260481 + 10 0.0062395 -0.0336929 0.0051159 0.4282261 -0.0385285 + 11 0.0062395 0.0051159 -0.0336929 -0.0385285 0.4282261 + + 6 7 8 9 10 + + 6 0.6200276 + 7 -0.0255014 0.6200276 + 8 -0.0002707 -0.0002707 0.6105430 + 9 -0.0002707 -0.0002707 -0.0001006 0.6105430 + 10 -0.0001971 -0.0001971 -0.0049540 -0.0001532 0.6240440 + 11 -0.0001971 -0.0001971 -0.0001532 -0.0049540 -0.0030992 + + 11 + + 11 0.6240440 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.952674 0.047326 6.105536 -0.105536 + 2 C 6.104402 -0.104402 6.095201 -0.095201 + 3 C 6.104402 -0.104402 6.095201 -0.095201 + 4 C 6.016354 -0.016354 6.098370 -0.098370 + 5 C 6.016354 -0.016354 6.098370 -0.098370 + 6 H 0.940189 0.059811 0.910990 0.089010 + 7 H 0.940189 0.059811 0.910990 0.089010 + 8 H 0.979914 0.020086 0.924294 0.075706 + 9 H 0.979914 0.020086 0.924294 0.075706 + 10 H 0.982804 0.017196 0.918378 0.081622 + 11 H 0.982804 0.017196 0.918378 0.081622 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 2.99 2.88 0.08 0.00 0.00 0.00 0.00 5.95 + 2 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10 + 3 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10 + 4 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02 + 5 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02 + 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.501 1.059 1 3 1.501 1.059 1 6 1.095 0.942 + 1 7 1.095 0.942 2 3 2.352 0.050 2 4 1.348 1.845 + 2 8 1.078 0.990 3 5 1.348 1.845 3 9 1.078 0.990 + 4 5 1.466 1.102 4 10 1.079 0.991 5 11 1.079 0.991 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.953 3.953 -0.000 + 2 C 3.945 3.945 0.000 + 3 C 3.945 3.945 -0.000 + 4 C 3.920 3.920 -0.000 + 5 C 3.920 3.920 0.000 + 6 H 0.966 0.966 0.000 + 7 H 0.966 0.966 -0.000 + 8 H 0.999 0.999 0.000 + 9 H 0.999 0.999 -0.000 + 10 H 0.990 0.990 -0.000 + 11 H 0.990 0.990 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.362318 0.362318 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 94.05% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 100 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 100 + TOTAL NUMBER OF MOLECULAR ORBITALS = 100 + TOTAL NUMBER OF ATOMIC ORBITALS = 105 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -237.1730628926 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 55626212 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 55626212 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 28162937 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 48 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.60 SECONDS. + PASS # 2 TOOK 3.45 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2670199 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.20 TOTAL CPU TIME = 10.2 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 97.22% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39728496 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7749152 WORDS. + 2670199 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 25945 [AJ|KL] TYPE, + 81496 [AB|IJ] TYPE, 148162 [IA|BJ] TYPE, + 933113 [AB|CI] TYPE, 1480261 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.59 TOTAL CPU TIME = 11.7 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 97.35% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 12483382 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.6841928581 CONV.: 8.9376E-03 + ITER: 2 CCSD CORR. ENERGY: -0.6977182320 CONV.: -9.9486E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7010104423 CONV.: -3.6158E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7022502306 CONV.: -1.9196E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7023106708 CONV.: -1.8954E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7035998052 CONV.: -1.4197E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7062981146 CONV.: -3.6580E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7071143800 CONV.: -5.0153E-04 + ITER: 9 CCSD CORR. ENERGY: -0.7072305336 CONV.: -1.0397E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7072361621 CONV.: -4.7551E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7072361347 CONV.: -1.0257E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7072373856 CONV.: 5.2510E-06 + ITER: 13 CCSD CORR. ENERGY: -0.7072374124 CONV.: -1.4933E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7072375229 CONV.: -5.6572E-07 + ITER: 15 CCSD CORR. ENERGY: -0.7072375426 CONV.: -2.0602E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7072375523 CONV.: -8.9154E-08 + ITER: 17 CCSD CORR. ENERGY: -0.7072375553 CONV.: -8.9154E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.6633747792 + CCSD CORRELATION ENERGY: -0.7072375553 + + T1 DIAGNOSTIC = 0.01031809 + NORM OF THE T1 VECTOR= 0.05261216 + NORM OF THE T2 VECTOR= 0.49241772 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.025235 FOR I= 18 -> A= 36 + T1 AMPLITUDE IS 0.015766 FOR I= 17 -> A= 34 + T1 AMPLITUDE IS -0.014180 FOR I= 18 -> A= 58 + T1 AMPLITUDE IS -0.012040 FOR I= 17 -> A= 53 + T1 AMPLITUDE IS -0.011365 FOR I= 17 -> A= 19 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.097474 FOR I,J= 18 18 -> A,B= 19 19 + T2 AMPLITUDE IS 0.062851 FOR I,J= 17 18 -> A,B= 19 23 + T2 AMPLITUDE IS -0.056108 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS -0.054263 FOR I,J= 17 17 -> A,B= 19 19 + T2 AMPLITUDE IS -0.043875 FOR I,J= 17 17 -> A,B= 23 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 42.53 TOTAL CPU TIME = 54.3 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 55.3 SECONDS, CPU UTILIZATION IS 98.21% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 10725518 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 8856574 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 16024358 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9036728 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9216882 WORDS. + MEMORY USAGE BY WDEX: 8856574 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY INTQUAT2: 11129286 NEEDED, 39999905 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 10724452 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9035662 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9215816 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 10724452 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2825146 WORDS. + MEMORY USAGE BY RANK1: 3960436 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY T2HPT2: 10227204 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY T2PPT2: 9090848 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY T2HHT3: 5770341 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY T2WWT3: 12129286 NEEDED, 39999905 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.14772628 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -192.8083197854 + MBPT(2) ENERGY: -193.4716945646 CORR.E= -0.6633747792 + CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553 + CCSD[T] ENERGY: -193.5445243262 CORR.E= -0.7362045408 + CCSD(T) ENERGY: -193.5438903507 CORR.E= -0.7355705652 + R-CCSD[T] ENERGY: -193.5378570028 CORR.E= -0.7295372174 + R-CCSD(T) ENERGY: -193.5373549904 CORR.E= -0.7290352049 + CR-CCSD[T] ENERGY: -193.5357596466 CORR.E= -0.7274398611 + CR-CCSD(T) ENERGY: -193.5352812197 CORR.E= -0.7269614343 + + R-CCSD[T] DENOMINATOR 1.2989876419 + R-CCSD(T) DENOMINATOR 1.2998194955 + + CCSD(TQ),B ENERGY: -193.5443570505 CORR.E= -0.7360372650 + R1-CCSD(TQ),A ENERGY: -193.5371158817 CORR.E= -0.7287960963 + R1-CCSD(TQ),B ENERGY: -193.5370960385 CORR.E= -0.7287762531 + R2-CCSD(TQ),A ENERGY: -193.5373606574 CORR.E= -0.7290408720 + R2-CCSD(TQ),B ENERGY: -193.5373095301 CORR.E= -0.7289897447 + CR-CCSD(TQ),A ENERGY: -193.5373607357 CORR.E= -0.7290409503 + CR-CCSD(TQ),B ENERGY: -193.5373354953 CORR.E= -0.7290157099 + + CCSD(TQ),A DENOMINATOR 1.3335118673 + CCSD(TQ),B DENOMINATOR 1.3371147158 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -193.5373354953 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 947.64 TOTAL CPU TIME = 1001.9 ( 16.7 MIN) + TOTAL WALL CLOCK TIME= 1007.8 SECONDS, CPU UTILIZATION IS 99.42% + 39728591 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:12:15 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 957.672 + 44.241 = 1001.914 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-8.local were: +-rw-rw-r-- 1 scemama scemama 172142 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.dat +-rw-rw-r-- 1 scemama scemama 1103 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F05 +-rw-rw-r-- 1 scemama scemama 118810560 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F08 +-rw-rw-r-- 1 scemama scemama 32259352 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:12 /state/partition1/1174821/cyclopentadiene.F10 +-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F41 +-rw-rw-r-- 1 scemama scemama 53792 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F42 +-rw-rw-r-- 1 scemama scemama 3072706624 Jul 26 16:11 /state/partition1/1174821/cyclopentadiene.F43 +-rw-rw-r-- 1 scemama scemama 189190400 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F61 +-rw-rw-r-- 1 scemama scemama 5051904 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F70 +-rw-rw-r-- 1 scemama scemama 90993760 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F71 +-rw-rw-r-- 1 scemama scemama 1023339008 Jul 26 15:55 /state/partition1/1174821/cyclopentadiene.F72 +-rw-rw-r-- 1 scemama scemama 34112 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F73 +-rw-rw-r-- 1 scemama scemama 63635936 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F74 +-rw-rw-r-- 1 scemama scemama 3899274496 Jul 26 15:57 /state/partition1/1174821/cyclopentadiene.F75 +-rw-rw-r-- 1 scemama scemama 5764928 Jul 26 15:57 /state/partition1/1174821/cyclopentadiene.F76 +-rw-rw-r-- 1 scemama scemama 229369088 Jul 26 15:57 /state/partition1/1174821/cyclopentadiene.F77 +-rw-rw-r-- 1 scemama scemama 72726784 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F79 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174821/cyclopentadiene.F85 +-rw-rw-r-- 1 scemama scemama 361697408 Jul 26 16:05 /state/partition1/1174821/cyclopentadiene.F86 diff --git a/output/CRCC/furan.inp b/output/CRCC/furan.inp new file mode 100644 index 0000000..67dd5b0 --- /dev/null +++ b/output/CRCC/furan.inp @@ -0,0 +1,46 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.09204092 -0.31777753 +C 6.0 0.00000000 -1.09204092 -0.31777753 +C 6.0 0.00000000 0.71623383 0.98604985 +C 6.0 0.00000000 -0.71623383 0.98604985 +O 8.0 0.00000000 0.00000000 -1.13214994 +H 1.0 0.00000000 2.04440888 -0.81369302 +H 1.0 0.00000000 -2.04440888 -0.81369302 +H 1.0 0.00000000 1.37146217 1.83713421 +H 1.0 0.00000000 -1.37146217 1.83713421 + $END diff --git a/output/CRCC/furan.out b/output/CRCC/furan.out new file mode 100644 index 0000000..7c2d9af --- /dev/null +++ b/output/CRCC/furan.out @@ -0,0 +1,2832 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-7.local +under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-7 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 550373256 73756 522319008 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174822 +GAMESS supplementary output files will be written to /state/partition1/1174822 +Copying input file furan.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x furan + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:27 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753 + INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753 + INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985 + INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985 + INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994 + INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302 + INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302 + INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421 + INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.0636581062 -0.6005124568 + C 6.0 0.0000000000 -2.0636581062 -0.6005124568 + C 6.0 0.0000000000 1.3534856818 1.8633640267 + C 6.0 0.0000000000 -1.3534856818 1.8633640267 + O 8.0 0.0000000000 0.0000000000 -2.1394531636 + H 1.0 0.0000000000 3.8633725901 -1.5376568459 + H 1.0 0.0000000000 -3.8633725901 -1.5376568459 + H 1.0 0.0000000000 2.5916877038 3.4716802596 + H 1.0 0.0000000000 -2.5916877038 3.4716802596 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 O + + 1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 * + 2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 * + 3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 * + 4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 * + 5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000 + 6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 * + 7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 * + 8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120 + 9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120 + + 6 H 7 H 8 H 9 H + + 1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944 + 2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 * + 3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 * + 4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 * + 5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120 + 6 H 0.0000000 4.0888178 2.7349117 * 4.3237784 + 7 H 4.0888178 0.0000000 4.3237784 2.7349117 * + 8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 * + 9 H 4.3237784 2.7349117 * 2.7429243 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 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0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 42 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 161.1082415055 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 95 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 90 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 75675 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 95 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 90 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1864 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2710 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3754 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7131 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12128 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7044 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 431 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11550 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8180 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6747 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7326 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12376 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4235 + II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 38 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2793 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9369 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4604 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9041 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14040 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5056 + II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6360 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =13554 + II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 819 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 9244 + II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =13262 + II,JST,KST,LST = 37 1 1 1 NREC = 229 INTLOC = 8866 + II,JST,KST,LST = 38 1 1 1 NREC = 240 INTLOC =12492 + II,JST,KST,LST = 39 1 1 1 NREC = 253 INTLOC = 1496 + II,JST,KST,LST = 40 1 1 1 NREC = 285 INTLOC = 7420 + II,JST,KST,LST = 41 1 1 1 NREC = 298 INTLOC =10898 + II,JST,KST,LST = 42 1 1 1 NREC = 313 INTLOC = 2966 + SCHWARZ INEQUALITY TEST SKIPPED 8095 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5250405 + 351 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.48% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 161.1082415055 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1296 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -227.9899140544 -227.9899140544 0.196775467 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -228.5839926937 -0.5940786392 0.148785726 0.068005695 0.000000000 0.000000000 + 3 2 0 -228.6269715772 -0.0429788835 0.052496817 0.031719680 0.000000000 0.000000000 + 4 3 0 -228.6425043183 -0.0155327411 0.010585412 0.004777095 0.000000000 0.000000000 + 5 4 0 -228.6431616969 -0.0006573786 0.003193178 0.003397246 0.000000000 0.000000000 + 6 5 0 -228.6432965722 -0.0001348752 0.002043577 0.000747848 0.000000000 0.000000000 + 7 6 0 -228.6433096784 -0.0000131062 0.001180346 0.000292438 0.000000000 0.000000000 + 8 7 0 -228.6433123386 -0.0000026602 0.000273965 0.000102719 0.000000000 0.000000000 + 9 8 0 -228.6433125572 -0.0000002186 0.000102108 0.000037626 0.000000000 0.000000000 + 10 9 0 -228.6433125802 -0.0000000231 0.000021467 0.000010751 0.000000000 0.000000000 + 11 10 0 -228.6433125825 -0.0000000023 0.000003283 0.000001748 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 91.58% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00383 1.87008 + 2 C 1 S 0.66648 0.48718 + 3 C 1 S 0.41734 0.27517 + 4 C 1 X 0.58416 0.53787 + 5 C 1 Y 0.64565 0.57813 + 6 C 1 Z 0.71600 0.63672 + 7 C 1 X 0.42909 0.45882 + 8 C 1 Y 0.11040 0.28892 + 9 C 1 Z 0.11321 0.27701 + 10 C 1 XX 0.02407 0.08567 + 11 C 1 YY 0.01519 0.19554 + 12 C 1 ZZ 0.01260 0.19611 + 13 C 1 XY 0.02391 0.02527 + 14 C 1 XZ 0.05187 0.05254 + 15 C 1 YZ 0.00000 0.10461 + 16 C 2 S 2.00383 1.87008 + 17 C 2 S 0.66648 0.48718 + 18 C 2 S 0.41734 0.27517 + 19 C 2 X 0.58416 0.53787 + 20 C 2 Y 0.64565 0.57813 + 21 C 2 Z 0.71600 0.63672 + 22 C 2 X 0.42909 0.45882 + 23 C 2 Y 0.11040 0.28892 + 24 C 2 Z 0.11321 0.27701 + 25 C 2 XX 0.02407 0.08567 + 26 C 2 YY 0.01519 0.19554 + 27 C 2 ZZ 0.01260 0.19611 + 28 C 2 XY 0.02391 0.02527 + 29 C 2 XZ 0.05187 0.05254 + 30 C 2 YZ 0.00000 0.10461 + 31 C 3 S 2.00441 1.86708 + 32 C 3 S 0.65026 0.47503 + 33 C 3 S 0.47592 0.27509 + 34 C 3 X 0.57546 0.51976 + 35 C 3 Y 0.71726 0.63445 + 36 C 3 Z 0.73800 0.65144 + 37 C 3 X 0.47596 0.48569 + 38 C 3 Y 0.20045 0.32003 + 39 C 3 Z 0.17562 0.33157 + 40 C 3 XX 0.01854 0.08501 + 41 C 3 YY 0.01047 0.17831 + 42 C 3 ZZ 0.01194 0.19537 + 43 C 3 XY 0.01257 0.02820 + 44 C 3 XZ 0.02368 0.02296 + 45 C 3 YZ 0.00000 0.06818 + 46 C 4 S 2.00441 1.86708 + 47 C 4 S 0.65026 0.47503 + 48 C 4 S 0.47592 0.27509 + 49 C 4 X 0.57546 0.51976 + 50 C 4 Y 0.71726 0.63445 + 51 C 4 Z 0.73800 0.65144 + 52 C 4 X 0.47596 0.48569 + 53 C 4 Y 0.20045 0.32003 + 54 C 4 Z 0.17562 0.33157 + 55 C 4 XX 0.01854 0.08501 + 56 C 4 YY 0.01047 0.17831 + 57 C 4 ZZ 0.01194 0.19537 + 58 C 4 XY 0.01257 0.02820 + 59 C 4 XZ 0.02368 0.02296 + 60 C 4 YZ 0.00000 0.06818 + 61 O 5 S 2.00277 1.90396 + 62 O 5 S 0.83628 0.60317 + 63 O 5 S 0.91692 0.44769 + 64 O 5 X 1.01527 0.96942 + 65 O 5 Y 0.80501 0.73040 + 66 O 5 Z 1.00911 0.95879 + 67 O 5 X 0.69942 0.67592 + 68 O 5 Y 0.41388 0.46515 + 69 O 5 Z 0.61597 0.62524 + 70 O 5 XX 0.00297 0.17182 + 71 O 5 YY 0.00270 0.18638 + 72 O 5 ZZ 0.00413 0.17854 + 73 O 5 XY 0.00266 0.00833 + 74 O 5 XZ 0.01053 0.00247 + 75 O 5 YZ 0.00000 0.01526 + 76 H 6 S 0.75575 0.59311 + 77 H 6 S 0.16543 0.24312 + 78 H 6 X 0.00692 0.02074 + 79 H 6 Y 0.01955 0.03744 + 80 H 6 Z 0.00737 0.01755 + 81 H 7 S 0.75575 0.59311 + 82 H 7 S 0.16543 0.24312 + 83 H 7 X 0.00692 0.02074 + 84 H 7 Y 0.01955 0.03744 + 85 H 7 Z 0.00737 0.01755 + 86 H 8 S 0.75503 0.58623 + 87 H 8 S 0.18341 0.24694 + 88 H 8 X 0.00664 0.02007 + 89 H 8 Y 0.01091 0.02488 + 90 H 8 Z 0.01584 0.03083 + 91 H 9 S 0.75503 0.58623 + 92 H 9 S 0.18341 0.24694 + 93 H 9 X 0.00664 0.02007 + 94 H 9 Y 0.01091 0.02488 + 95 H 9 Z 0.01584 0.03083 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6782893 + 2 -0.1742653 4.6782893 + 3 0.6173349 -0.0829972 4.7794243 + 4 -0.0829972 0.6173349 0.4820254 4.7794243 + 5 0.3666514 0.3666514 -0.0678261 -0.0678261 7.7671938 + 6 0.4337988 0.0014912 -0.0367774 0.0046799 -0.0165331 + 7 0.0014912 0.4337988 0.0046799 -0.0367774 -0.0165331 + 8 -0.0335471 0.0070427 0.4285451 -0.0338699 0.0029228 + 9 0.0070427 -0.0335471 -0.0338699 0.4285451 0.0029228 + + 6 7 8 9 + + 6 0.5707470 + 7 -0.0002884 0.5707470 + 8 -0.0020269 -0.0000732 0.6064199 + 9 -0.0000732 -0.0020269 -0.0035806 0.6064199 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.813799 0.186201 6.069656 -0.069656 + 2 C 5.813799 0.186201 6.069656 -0.069656 + 3 C 6.090539 -0.090539 6.138164 -0.138164 + 4 C 6.090539 -0.090539 6.138164 -0.138164 + 5 O 8.337624 -0.337624 7.942536 0.057464 + 6 H 0.955018 0.044982 0.911964 0.088036 + 7 H 0.955018 0.044982 0.911964 0.088036 + 8 H 0.971833 0.028167 0.908949 0.091051 + 9 H 0.971833 0.028167 0.908949 0.091051 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 + 2 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 + 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 5 O 3.76 4.56 0.02 0.00 0.00 0.00 0.00 8.34 + 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.184 0.063 1 3 1.357 1.703 1 5 1.362 1.085 + 1 6 1.074 1.001 2 4 1.357 1.703 2 5 1.362 1.085 + 2 7 1.074 1.001 3 4 1.432 1.247 3 8 1.074 0.991 + 4 9 1.074 0.991 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.844 3.844 -0.000 + 2 C 3.844 3.844 0.000 + 3 C 3.952 3.952 -0.000 + 4 C 3.952 3.952 -0.000 + 5 O 2.260 2.260 0.000 + 6 H 1.002 1.002 0.000 + 7 H 1.002 1.002 -0.000 + 8 H 0.994 0.994 -0.000 + 9 H 0.994 0.994 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000200 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.758214 0.758214 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.97% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 90 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF ATOMIC ORBITALS = 95 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -266.3012331276 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 36927317 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738380 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.16 TOTAL CPU TIME = 5.7 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 95.46% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. + 1738380 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE, + 63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE, + 640523 [AB|CI] TYPE, 894479 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.87 TOTAL CPU TIME = 6.6 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 95.90% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7106064973 CONV.: 9.8969E-03 + ITER: 2 CCSD CORR. ENERGY: -0.7256460090 CONV.: -8.3953E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7274274114 CONV.: -2.7242E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7287263831 CONV.: -2.0680E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7287682624 CONV.: -2.0539E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7295952186 CONV.: -1.8193E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7320624654 CONV.: -9.9772E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7344007307 CONV.: -2.2596E-03 + ITER: 9 CCSD CORR. ENERGY: -0.7349390902 CONV.: -1.9330E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7349697948 CONV.: -6.6302E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7349697378 CONV.: -2.8461E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7349737111 CONV.: 1.4598E-05 + ITER: 13 CCSD CORR. ENERGY: -0.7349724748 CONV.: -3.7827E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7349725775 CONV.: -1.4838E-06 + ITER: 15 CCSD CORR. ENERGY: -0.7349726073 CONV.: -6.7179E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7349726380 CONV.: -2.8093E-07 + ITER: 17 CCSD CORR. ENERGY: -0.7349726573 CONV.: -1.0142E-07 + ITER: 18 CCSD CORR. ENERGY: -0.7349726572 CONV.: -7.0109E-08 + ITER: 19 CCSD CORR. ENERGY: -0.7349726589 CONV.: -7.0109E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.7074503598 + CCSD CORRELATION ENERGY: -0.7349726589 + + T1 DIAGNOSTIC = 0.01344521 + NORM OF THE T1 VECTOR= 0.06855739 + NORM OF THE T2 VECTOR= 0.47006635 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.031112 FOR I= 12 -> A= 19 + T1 AMPLITUDE IS -0.031078 FOR I= 17 -> A= 19 + T1 AMPLITUDE IS 0.023379 FOR I= 18 -> A= 34 + T1 AMPLITUDE IS -0.013899 FOR I= 18 -> A= 23 + T1 AMPLITUDE IS 0.013389 FOR I= 18 -> A= 51 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.086770 FOR I,J= 18 18 -> A,B= 19 19 + T2 AMPLITUDE IS -0.053077 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS 0.052113 FOR I,J= 17 18 -> A,B= 19 23 + T2 AMPLITUDE IS -0.050141 FOR I,J= 17 17 -> A,B= 23 23 + T2 AMPLITUDE IS -0.048187 FOR I,J= 17 17 -> A,B= 19 19 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 31.46 TOTAL CPU TIME = 38.0 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.40% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS. + MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS. + MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -228.6433125825 + MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598 + CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589 + CCSD[T] ENERGY: -229.4086105533 CORR.E= -0.7652979707 + CCSD(T) ENERGY: -229.4073470629 CORR.E= -0.7640344803 + R-CCSD[T] ENERGY: -229.4019528090 CORR.E= -0.7586402265 + R-CCSD(T) ENERGY: -229.4009408311 CORR.E= -0.7576282485 + CR-CCSD[T] ENERGY: -229.3995940322 CORR.E= -0.7562814496 + CR-CCSD(T) ENERGY: -229.3986918231 CORR.E= -0.7553792406 + + R-CCSD[T] DENOMINATOR 1.2813024266 + R-CCSD(T) DENOMINATOR 1.2827660575 + + CCSD(TQ),B ENERGY: -229.4077927640 CORR.E= -0.7644801815 + R1-CCSD(TQ),A ENERGY: -229.4007307328 CORR.E= -0.7574181502 + R1-CCSD(TQ),B ENERGY: -229.4007277896 CORR.E= -0.7574152071 + R2-CCSD(TQ),A ENERGY: -229.4012711927 CORR.E= -0.7579586102 + R2-CCSD(TQ),B ENERGY: -229.4011607715 CORR.E= -0.7578481889 + CR-CCSD(TQ),A ENERGY: -229.4013521348 CORR.E= -0.7580395522 + CR-CCSD(TQ),B ENERGY: -229.4012648895 CORR.E= -0.7579523069 + + CCSD(TQ),A DENOMINATOR 1.3126856487 + CCSD(TQ),B DENOMINATOR 1.3148026852 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -229.4012648895 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 526.24 TOTAL CPU TIME = 564.2 ( 9.4 MIN) + TOTAL WALL CLOCK TIME= 565.7 SECONDS, CPU UTILIZATION IS 99.74% + 36927317 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:04:53 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 535.869 + 28.399 = 564.268 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-7.local were: +-rw-rw-r-- 1 scemama scemama 140266 Jul 26 15:55 /state/partition1/1174822/furan.dat +-rw-rw-r-- 1 scemama scemama 995 Jul 26 15:55 /state/partition1/1174822/furan.F05 +-rw-rw-r-- 1 scemama scemama 63185616 Jul 26 15:55 /state/partition1/1174822/furan.F08 +-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 15:55 /state/partition1/1174822/furan.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:04 /state/partition1/1174822/furan.F10 +-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:01 /state/partition1/1174822/furan.F41 +-rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:01 /state/partition1/1174822/furan.F42 +-rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:04 /state/partition1/1174822/furan.F43 +-rw-rw-r-- 1 scemama scemama 113836800 Jul 26 16:01 /state/partition1/1174822/furan.F61 +-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 15:56 /state/partition1/1174822/furan.F70 +-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 15:56 /state/partition1/1174822/furan.F71 +-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 15:55 /state/partition1/1174822/furan.F72 +-rw-rw-r-- 1 scemama scemama 29952 Jul 26 15:56 /state/partition1/1174822/furan.F73 +-rw-rw-r-- 1 scemama scemama 49061376 Jul 26 15:56 /state/partition1/1174822/furan.F74 +-rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 15:56 /state/partition1/1174822/furan.F75 +-rw-rw-r-- 1 scemama scemama 5061888 Jul 26 15:56 /state/partition1/1174822/furan.F76 +-rw-rw-r-- 1 scemama scemama 155271168 Jul 26 15:56 /state/partition1/1174822/furan.F77 +-rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:01 /state/partition1/1174822/furan.F79 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174822/furan.F85 +-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:01 /state/partition1/1174822/furan.F86 diff --git a/output/CRCC/imidazole.inp b/output/CRCC/imidazole.inp new file mode 100644 index 0000000..0331a5f --- /dev/null +++ b/output/CRCC/imidazole.inp @@ -0,0 +1,46 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.22047002 1.09013818 0.00000000 +C 6.0 -0.80762172 -0.85908302 0.00000000 +C 6.0 0.55119348 -1.02135132 0.00000000 +N 7.0 -1.00726640 0.50226832 0.00000000 +N 7.0 1.18649703 0.20152884 0.00000000 +H 1.0 0.34661972 2.15771096 0.00000000 +H 1.0 -1.89181141 0.97423200 0.00000000 +H 1.0 -1.62120791 -1.55873998 0.00000000 +H 1.0 1.10425494 -1.94208619 0.00000000 + $END diff --git a/output/CRCC/imidazole.out b/output/CRCC/imidazole.out new file mode 100644 index 0000000..91a4c2f --- /dev/null +++ b/output/CRCC/imidazole.out @@ -0,0 +1,2831 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-6.local +under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-6 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174823 +GAMESS supplementary output files will be written to /state/partition1/1174823 +Copying input file imidazole.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x imidazole + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:28 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.22047002 1.09013818 0.00000000 + INPUT CARD>C 6.0 -0.80762172 -0.85908302 0.00000000 + INPUT CARD>C 6.0 0.55119348 -1.02135132 0.00000000 + INPUT CARD>N 7.0 -1.00726640 0.50226832 0.00000000 + INPUT CARD>N 7.0 1.18649703 0.20152884 0.00000000 + INPUT CARD>H 1.0 0.34661972 2.15771096 0.00000000 + INPUT CARD>H 1.0 -1.89181141 0.97423200 0.00000000 + INPUT CARD>H 1.0 -1.62120791 -1.55873998 0.00000000 + INPUT CARD>H 1.0 1.10425494 -1.94208619 0.00000000 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.4166279263 2.0600624490 0.0000000000 + C 6.0 -1.5261837525 -1.6234315085 0.0000000000 + C 6.0 1.0416046434 -1.9300741320 0.0000000000 + N 7.0 -1.9034574926 0.9491494971 0.0000000000 + N 7.0 2.2421542719 0.3808342862 0.0000000000 + H 1.0 0.6550162927 4.0774824751 0.0000000000 + H 1.0 -3.5750051853 1.8410315285 0.0000000000 + H 1.0 -3.0636387190 -2.9455914483 0.0000000000 + H 1.0 2.0867392572 -3.6700107436 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 N 5 N + + 1 C 0.0000000 2.2037323 * 2.1372332 * 1.3612229 * 1.3125680 * + 2 C 2.2037323 * 0.0000000 1.3684699 * 1.3759126 * 2.2586295 * + 3 C 2.1372332 * 1.3684699 * 0.0000000 2.1794986 * 1.3780590 * + 4 N 1.3612229 * 1.3759126 * 2.1794986 * 0.0000000 2.2142814 * + 5 N 1.3125680 * 2.2586295 * 1.3780590 * 2.2142814 * 0.0000000 + 6 H 1.0750002 * 3.2300649 3.1856377 2.1385738 * 2.1288594 * + 7 H 2.1154591 * 2.1299087 * 3.1544612 1.0025815 * 3.1738073 + 8 H 3.2261948 1.0730528 * 2.2378817 * 2.1505068 * 3.3138729 + 9 H 3.1583952 2.1973093 * 1.0740715 * 3.2300761 2.1451921 * + + 6 H 7 H 8 H 9 H + + 1 C 1.0750002 * 2.1154591 * 3.2261948 3.1583952 + 2 C 3.2300649 2.1299087 * 1.0730528 * 2.1973093 * + 3 C 3.1856377 3.1544612 2.2378817 * 1.0740715 * + 4 N 2.1385738 * 1.0025815 * 2.1505068 * 3.2300761 + 5 N 2.1288594 * 3.1738073 3.3138729 2.1451921 * + 6 H 0.0000000 2.5320340 * 4.2052768 4.1692143 + 7 H 2.5320340 * 0.0000000 2.5473856 * 4.1810675 + 8 H 4.2052768 2.5473856 * 0.0000000 2.7522903 * + 9 H 4.1692143 4.1810675 2.7522903 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + N + + 19 S 67 9046.0000000 0.000699617413 + 19 S 68 1357.0000000 0.005386054630 + 19 S 69 309.3000000 0.027391021189 + 19 S 70 87.7300000 0.103150591982 + 19 S 71 28.5600000 0.278570663317 + 19 S 72 10.2100000 0.448294849454 + 19 S 73 3.8380000 0.278085928395 + 19 S 74 0.7466000 0.015431561233 + + 20 S 75 9046.0000000 -0.000304990096 + 20 S 76 1357.0000000 -0.002408026379 + 20 S 77 309.3000000 -0.011944448725 + 20 S 78 87.7300000 -0.048925992909 + 20 S 79 28.5600000 -0.134472724725 + 20 S 80 10.2100000 -0.315112577700 + 20 S 81 3.8380000 -0.242857832550 + 20 S 82 0.7466000 1.094382206854 + + 21 S 83 0.2248000 1.000000000000 + + 22 P 84 13.5500000 0.058905676772 + 22 P 85 2.9170000 0.320461106714 + 22 P 86 0.7973000 0.753042061792 + + 23 P 87 0.2185000 1.000000000000 + + 24 D 88 0.8170000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 42 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 163.5043614881 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 95 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 90 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 20.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 75675 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 95 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 90 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2363 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023 + II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 374 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 9670 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4966 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 8759 + II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 6624 + II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 4873 + II,JST,KST,LST = 20 1 1 1 NREC = 21 INTLOC = 1984 + II,JST,KST,LST = 21 1 1 1 NREC = 23 INTLOC = 1140 + II,JST,KST,LST = 22 1 1 1 NREC = 25 INTLOC = 2412 + II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC =10437 + II,JST,KST,LST = 24 1 1 1 NREC = 39 INTLOC = 6694 + II,JST,KST,LST = 25 1 1 1 NREC = 59 INTLOC = 1647 + II,JST,KST,LST = 26 1 1 1 NREC = 63 INTLOC = 4384 + II,JST,KST,LST = 27 1 1 1 NREC = 67 INTLOC =10955 + II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC = 6193 + II,JST,KST,LST = 29 1 1 1 NREC = 86 INTLOC =10795 + II,JST,KST,LST = 30 1 1 1 NREC = 103 INTLOC = 1054 + II,JST,KST,LST = 31 1 1 1 NREC = 142 INTLOC = 7867 + II,JST,KST,LST = 32 1 1 1 NREC = 150 INTLOC = 9204 + II,JST,KST,LST = 33 1 1 1 NREC = 159 INTLOC = 1401 + II,JST,KST,LST = 34 1 1 1 NREC = 184 INTLOC = 3292 + II,JST,KST,LST = 35 1 1 1 NREC = 194 INTLOC = 82 + II,JST,KST,LST = 36 1 1 1 NREC = 204 INTLOC = 4297 + II,JST,KST,LST = 37 1 1 1 NREC = 234 INTLOC = 2785 + II,JST,KST,LST = 38 1 1 1 NREC = 245 INTLOC = 9031 + II,JST,KST,LST = 39 1 1 1 NREC = 257 INTLOC =13553 + II,JST,KST,LST = 40 1 1 1 NREC = 291 INTLOC = 6070 + II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 9637 + II,JST,KST,LST = 42 1 1 1 NREC = 319 INTLOC = 2549 + SCHWARZ INEQUALITY TEST SKIPPED 6267 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5339848 + 356 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.47 TOTAL CPU TIME = 1.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 93.75% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 163.5043614881 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1296 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -224.1005426146 -224.1005426146 0.275922782 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -224.7180664007 -0.6175237860 0.257280727 0.083920448 0.000000000 0.000000000 + 3 2 0 -224.7722956599 -0.0542292593 0.080200935 0.064008596 0.000000000 0.000000000 + 4 3 0 -224.8341643748 -0.0618687148 0.009952379 0.005143059 0.000000000 0.000000000 + 5 4 0 -224.8352137417 -0.0010493670 0.005600337 0.003063818 0.000000000 0.000000000 + 6 5 0 -224.8353471250 -0.0001333832 0.001094957 0.000940142 0.000000000 0.000000000 + 7 6 0 -224.8353553893 -0.0000082644 0.000425958 0.000191599 0.000000000 0.000000000 + 8 7 0 -224.8353564176 -0.0000010283 0.000324426 0.000125552 0.000000000 0.000000000 + 9 8 0 -224.8353566890 -0.0000002714 0.000080367 0.000040524 0.000000000 0.000000000 + 10 9 0 -224.8353567208 -0.0000000318 0.000030396 0.000010015 0.000000000 0.000000000 + 11 10 0 -224.8353567246 -0.0000000038 0.000008309 0.000003449 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.03 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 88.77% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00368 1.87052 + 2 C 1 S 0.67479 0.48739 + 3 C 1 S 0.33665 0.27018 + 4 C 1 X 0.66305 0.59219 + 5 C 1 Y 0.74601 0.65681 + 6 C 1 Z 0.55855 0.51736 + 7 C 1 X 0.09649 0.25308 + 8 C 1 Y 0.12254 0.31774 + 9 C 1 Z 0.39741 0.43414 + 10 C 1 XX 0.00661 0.20700 + 11 C 1 YY 0.05734 0.21984 + 12 C 1 ZZ 0.03886 0.08140 + 13 C 1 XY 0.03166 0.07684 + 14 C 1 XZ 0.01223 0.07255 + 15 C 1 YZ 0.00000 0.01902 + 16 C 2 S 2.00396 1.86974 + 17 C 2 S 0.65658 0.47952 + 18 C 2 S 0.40779 0.27617 + 19 C 2 X 0.76378 0.67479 + 20 C 2 Y 0.63632 0.56846 + 21 C 2 Z 0.60386 0.55530 + 22 C 2 X 0.18715 0.32644 + 23 C 2 Y 0.11794 0.27226 + 24 C 2 Z 0.47828 0.49370 + 25 C 2 XX 0.00581 0.20125 + 26 C 2 YY 0.03584 0.18816 + 27 C 2 ZZ 0.02955 0.08571 + 28 C 2 XY 0.01421 0.07543 + 29 C 2 XZ 0.01705 0.02888 + 30 C 2 YZ 0.00000 0.04247 + 31 C 3 S 2.00402 1.86984 + 32 C 3 S 0.65838 0.48145 + 33 C 3 S 0.42666 0.27511 + 34 C 3 X 0.72335 0.64376 + 35 C 3 Y 0.69937 0.61907 + 36 C 3 Z 0.57570 0.52556 + 37 C 3 X 0.13024 0.30214 + 38 C 3 Y 0.17052 0.31006 + 39 C 3 Z 0.45602 0.47906 + 40 C 3 XX 0.00544 0.19526 + 41 C 3 YY 0.03532 0.19963 + 42 C 3 ZZ 0.03462 0.08457 + 43 C 3 XY 0.01713 0.08252 + 44 C 3 XZ 0.01300 0.03785 + 45 C 3 YZ 0.00000 0.02425 + 46 N 4 S 2.00376 1.88825 + 47 N 4 S 0.72563 0.51931 + 48 N 4 S 0.67184 0.32286 + 49 N 4 X 0.77372 0.68455 + 50 N 4 Y 0.77433 0.69465 + 51 N 4 Z 0.88555 0.82722 + 52 N 4 X 0.30625 0.41896 + 53 N 4 Y 0.35772 0.41315 + 54 N 4 Z 0.69537 0.63811 + 55 N 4 XX 0.00277 0.18029 + 56 N 4 YY 0.01245 0.17063 + 57 N 4 ZZ 0.01362 0.11394 + 58 N 4 XY 0.00392 0.03513 + 59 N 4 XZ 0.00902 0.00750 + 60 N 4 YZ 0.00000 0.01914 + 61 N 5 S 2.00363 1.89458 + 62 N 5 S 0.77328 0.56319 + 63 N 5 S 0.78536 0.40434 + 64 N 5 X 0.92510 0.87357 + 65 N 5 Y 0.71960 0.64869 + 66 N 5 Z 0.64136 0.58930 + 67 N 5 X 0.60621 0.60187 + 68 N 5 Y 0.30928 0.40316 + 69 N 5 Z 0.53906 0.55643 + 70 N 5 XX 0.00541 0.16959 + 71 N 5 YY 0.00751 0.18478 + 72 N 5 ZZ 0.01982 0.14692 + 73 N 5 XY 0.00871 0.03779 + 74 N 5 XZ 0.00753 0.00906 + 75 N 5 YZ 0.00000 0.01738 + 76 H 6 S 0.75906 0.60203 + 77 H 6 S 0.15879 0.24558 + 78 H 6 X 0.00346 0.01120 + 79 H 6 Y 0.02341 0.04451 + 80 H 6 Z 0.00610 0.01903 + 81 H 7 S 0.72302 0.55914 + 82 H 7 S 0.09465 0.18208 + 83 H 7 X 0.03113 0.05264 + 84 H 7 Y 0.01296 0.03078 + 85 H 7 Z 0.01421 0.04435 + 86 H 8 S 0.75376 0.58670 + 87 H 8 S 0.16997 0.24740 + 88 H 8 X 0.01433 0.02906 + 89 H 8 Y 0.01233 0.02575 + 90 H 8 Z 0.00739 0.02245 + 91 H 9 S 0.76167 0.59625 + 92 H 9 S 0.17895 0.24840 + 93 H 9 X 0.00898 0.02024 + 94 H 9 Y 0.01759 0.03371 + 95 H 9 Z 0.00668 0.01989 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.5637683 + 2 -0.1295318 4.7913316 + 3 -0.1659506 0.6264028 4.6346753 + 4 0.4604715 0.4079883 -0.0809772 6.1857435 + 5 0.6087449 -0.0932167 0.5175522 -0.0816289 6.4280603 + 6 0.4250768 0.0035562 0.0031309 -0.0290207 -0.0170414 + 7 -0.0254522 -0.0270774 0.0068390 0.3954154 0.0044003 + 8 0.0038985 0.4198639 -0.0235292 -0.0249205 0.0035809 + 9 0.0048318 -0.0412020 0.4316174 0.0028867 -0.0185761 + + 6 7 8 9 + + 6 0.5679321 + 7 -0.0024487 0.5272638 + 8 -0.0001455 -0.0028260 0.5829006 + 9 -0.0002169 -0.0001514 -0.0010494 0.5957347 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.745857 0.254143 6.076065 -0.076065 + 2 C 5.958115 0.041885 6.138270 -0.138270 + 3 C 5.949761 0.050239 6.130133 -0.130133 + 4 N 7.235958 -0.235958 6.933690 0.066310 + 5 N 7.351875 -0.351875 7.100656 -0.100656 + 6 H 0.950823 0.049177 0.922346 0.077654 + 7 H 0.875963 0.124037 0.868984 0.131016 + 8 H 0.957773 0.042227 0.911362 0.088638 + 9 H 0.973875 0.026125 0.918494 0.081506 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.02 2.58 0.15 0.00 0.00 0.00 0.00 5.75 + 2 C 3.07 2.79 0.10 0.00 0.00 0.00 0.00 5.96 + 3 C 3.09 2.76 0.11 0.00 0.00 0.00 0.00 5.95 + 4 N 3.40 3.79 0.04 0.00 0.00 0.00 0.00 7.24 + 5 N 3.56 3.74 0.05 0.00 0.00 0.00 0.00 7.35 + 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 7 H 0.82 0.06 0.00 0.00 0.00 0.00 0.00 0.88 + 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.204 0.062 1 4 1.361 1.230 1 5 1.313 1.678 + 1 6 1.075 0.988 2 3 1.368 1.653 2 4 1.376 1.152 + 2 8 1.073 0.987 3 5 1.378 1.335 3 9 1.074 0.998 + 4 7 1.003 0.969 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.956 3.956 0.000 + 2 C 3.860 3.860 0.000 + 3 C 4.013 4.013 0.000 + 4 N 3.430 3.430 -0.000 + 5 N 3.086 3.086 0.000 + 6 H 0.998 0.998 0.000 + 7 H 1.002 1.002 0.000 + 8 H 0.995 0.995 0.000 + 9 H 1.002 1.002 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.000000 -0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -3.742935 0.779573 0.000000 3.823257 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 87.59% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 90 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF ATOMIC ORBITALS = 95 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -265.1721525118 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 36927317 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3473715 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.22 TOTAL CPU TIME = 5.8 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 93.66% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. + 3473715 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2356 [IJ|KL] TYPE, 45843 [AJ|KL] TYPE, + 127107 [AB|IJ] TYPE, 230517 [IA|BJ] TYPE, + 1280934 [AB|CI] TYPE, 1786958 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.97 TOTAL CPU TIME = 6.7 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 94.39% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7198541651 CONV.: 1.0353E-02 + ITER: 2 CCSD CORR. ENERGY: -0.7356051232 CONV.: -7.0705E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7370704740 CONV.: -1.8645E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7384948127 CONV.: -1.7490E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7385340711 CONV.: -1.7366E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7392449602 CONV.: -1.5200E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7420218436 CONV.: -6.5066E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7439425423 CONV.: -7.8623E-04 + ITER: 9 CCSD CORR. ENERGY: -0.7441742602 CONV.: 1.4551E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7441983339 CONV.: -5.7068E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7441964684 CONV.: 2.5846E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7441997494 CONV.: -1.0046E-05 + ITER: 13 CCSD CORR. ENERGY: -0.7441987585 CONV.: -4.9462E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7441987103 CONV.: -1.4222E-06 + ITER: 15 CCSD CORR. ENERGY: -0.7441988147 CONV.: -7.6107E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7441988315 CONV.: -2.8237E-07 + ITER: 17 CCSD CORR. ENERGY: -0.7441988554 CONV.: -9.9282E-08 + ITER: 18 CCSD CORR. ENERGY: -0.7441988555 CONV.: -9.9282E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.7204299201 + CCSD CORRELATION ENERGY: -0.7441988555 + + T1 DIAGNOSTIC = 0.01235675 + NORM OF THE T1 VECTOR= 0.06300730 + NORM OF THE T2 VECTOR= 0.46922215 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.022301 FOR I= 18 -> A= 34 + T1 AMPLITUDE IS -0.019236 FOR I= 18 -> A= 20 + T1 AMPLITUDE IS 0.018968 FOR I= 14 -> A= 20 + T1 AMPLITUDE IS 0.015835 FOR I= 17 -> A= 20 + T1 AMPLITUDE IS 0.014117 FOR I= 16 -> A= 19 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.076488 FOR I,J= 18 18 -> A,B= 20 20 + T2 AMPLITUDE IS -0.054129 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS -0.053419 FOR I,J= 17 17 -> A,B= 23 23 + T2 AMPLITUDE IS -0.046136 FOR I,J= 17 17 -> A,B= 20 20 + T2 AMPLITUDE IS -0.035388 FOR I,J= 17 18 -> A,B= 20 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 29.95 TOTAL CPU TIME = 36.7 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 37.3 SECONDS, CPU UTILIZATION IS 98.39% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS. + MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS. + MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -224.8353567250 + MBPT(2) ENERGY: -225.5557866451 CORR.E= -0.7204299201 + CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555 + CCSD[T] ENERGY: -225.6108278651 CORR.E= -0.7754711401 + CCSD(T) ENERGY: -225.6098793518 CORR.E= -0.7745226269 + R-CCSD[T] ENERGY: -225.6039712374 CORR.E= -0.7686145124 + R-CCSD(T) ENERGY: -225.6032078455 CORR.E= -0.7678511205 + CR-CCSD[T] ENERGY: -225.6014738193 CORR.E= -0.7661170944 + CR-CCSD(T) ENERGY: -225.6007786664 CORR.E= -0.7654219414 + + R-CCSD[T] DENOMINATOR 1.2808291299 + R-CCSD(T) DENOMINATOR 1.2820662795 + + CCSD(TQ),B ENERGY: -225.6104275857 CORR.E= -0.7750708607 + R1-CCSD(TQ),A ENERGY: -225.6030313956 CORR.E= -0.7676746706 + R1-CCSD(TQ),B ENERGY: -225.6030424564 CORR.E= -0.7676857314 + R2-CCSD(TQ),A ENERGY: -225.6035079574 CORR.E= -0.7681512324 + R2-CCSD(TQ),B ENERGY: -225.6033739243 CORR.E= -0.7680171993 + CR-CCSD(TQ),A ENERGY: -225.6035072311 CORR.E= -0.7681505061 + CR-CCSD(TQ),B ENERGY: -225.6034011970 CORR.E= -0.7680444720 + + CCSD(TQ),A DENOMINATOR 1.3126580337 + CCSD(TQ),B DENOMINATOR 1.3144364231 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -225.6034011970 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 539.23 TOTAL CPU TIME = 575.9 ( 9.6 MIN) + TOTAL WALL CLOCK TIME= 578.1 SECONDS, CPU UTILIZATION IS 99.63% + 36927317 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:05:06 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 544.962 + 30.951 = 575.914 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-6.local were: +-rw-rw-r-- 1 scemama scemama 140266 Jul 26 15:55 /state/partition1/1174823/imidazole.dat +-rw-rw-r-- 1 scemama scemama 1004 Jul 26 15:55 /state/partition1/1174823/imidazole.F05 +-rw-rw-r-- 1 scemama scemama 64085696 Jul 26 15:55 /state/partition1/1174823/imidazole.F08 +-rw-rw-r-- 1 scemama scemama 41792960 Jul 26 15:55 /state/partition1/1174823/imidazole.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:05 /state/partition1/1174823/imidazole.F10 +-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:01 /state/partition1/1174823/imidazole.F41 +-rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:01 /state/partition1/1174823/imidazole.F42 +-rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:04 /state/partition1/1174823/imidazole.F43 +-rw-rw-r-- 1 scemama scemama 227388000 Jul 26 16:01 /state/partition1/1174823/imidazole.F61 +-rw-rw-r-- 1 scemama scemama 7642624 Jul 26 15:56 /state/partition1/1174823/imidazole.F70 +-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 15:56 /state/partition1/1174823/imidazole.F71 +-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 15:55 /state/partition1/1174823/imidazole.F72 +-rw-rw-r-- 1 scemama scemama 29952 Jul 26 15:56 /state/partition1/1174823/imidazole.F73 +-rw-rw-r-- 1 scemama scemama 49061376 Jul 26 15:56 /state/partition1/1174823/imidazole.F74 +-rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 15:56 /state/partition1/1174823/imidazole.F75 +-rw-rw-r-- 1 scemama scemama 5061888 Jul 26 15:56 /state/partition1/1174823/imidazole.F76 +-rw-rw-r-- 1 scemama scemama 155271168 Jul 26 15:56 /state/partition1/1174823/imidazole.F77 +-rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:01 /state/partition1/1174823/imidazole.F79 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174823/imidazole.F85 +-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:01 /state/partition1/1174823/imidazole.F86 diff --git a/output/CRCC/pyrazine.inp b/output/CRCC/pyrazine.inp new file mode 100644 index 0000000..221d465 --- /dev/null +++ b/output/CRCC/pyrazine.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.12814594 0.69592552 +C 6.0 0.00000000 -1.12814594 0.69592552 +C 6.0 0.00000000 1.12814594 -0.69592552 +C 6.0 0.00000000 -1.12814594 -0.69592552 +N 7.0 0.00000000 0.00000000 1.41089287 +N 7.0 0.00000000 0.00000000 -1.41089287 +H 1.0 0.00000000 2.05718388 1.24480592 +H 1.0 0.00000000 -2.05718388 1.24480592 +H 1.0 0.00000000 2.05718388 -1.24480592 +H 1.0 0.00000000 -2.05718388 -1.24480592 + $END diff --git a/output/CRCC/pyrazine.out b/output/CRCC/pyrazine.out new file mode 100644 index 0000000..8f4f274 --- /dev/null +++ b/output/CRCC/pyrazine.out @@ -0,0 +1,3511 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-5.local +under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-5 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174824 +GAMESS supplementary output files will be written to /state/partition1/1174824 +Copying input file pyrazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyrazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:28 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.12814594 0.69592552 + INPUT CARD>C 6.0 0.00000000 -1.12814594 0.69592552 + INPUT CARD>C 6.0 0.00000000 1.12814594 -0.69592552 + INPUT CARD>C 6.0 0.00000000 -1.12814594 -0.69592552 + INPUT CARD>N 7.0 0.00000000 0.00000000 1.41089287 + INPUT CARD>N 7.0 0.00000000 0.00000000 -1.41089287 + INPUT CARD>H 1.0 0.00000000 2.05718388 1.24480592 + INPUT CARD>H 1.0 0.00000000 -2.05718388 1.24480592 + INPUT CARD>H 1.0 0.00000000 2.05718388 -1.24480592 + INPUT CARD>H 1.0 0.00000000 -2.05718388 -1.24480592 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.1318867008 1.3151085407 + C 6.0 0.0000000000 -2.1318867008 1.3151085407 + C 6.0 0.0000000000 2.1318867008 -1.3151085407 + C 6.0 0.0000000000 -2.1318867008 -1.3151085407 + N 7.0 0.0000000000 0.0000000000 2.6662009223 + N 7.0 0.0000000000 0.0000000000 -2.6662009223 + H 1.0 0.0000000000 3.8875138396 2.3523420967 + H 1.0 0.0000000000 -3.8875138396 2.3523420967 + H 1.0 0.0000000000 3.8875138396 -2.3523420967 + H 1.0 0.0000000000 -3.8875138396 -2.3523420967 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 2.2562919 * 1.3918510 * 2.6510568 * 1.3356240 * + 2 C 2.2562919 * 0.0000000 2.6510568 * 1.3918510 * 1.3356240 * + 3 C 1.3918510 * 2.6510568 * 0.0000000 2.2562919 * 2.3898529 * + 4 C 2.6510568 * 1.3918510 * 2.2562919 * 0.0000000 2.3898529 * + 5 N 1.3356240 * 1.3356240 * 2.3898529 * 2.3898529 * 0.0000000 + 6 N 2.3898529 * 2.3898529 * 1.3356240 * 1.3356240 * 2.8217857 * + 7 H 1.0790650 * 3.2322741 2.1516389 * 3.7299818 2.0638775 * + 8 H 3.2322741 1.0790650 * 3.7299818 2.1516389 * 2.0638775 * + 9 H 2.1516389 * 3.7299818 1.0790650 * 3.2322741 3.3592769 + 10 H 3.7299818 2.1516389 * 3.2322741 1.0790650 * 3.3592769 + + 6 N 7 H 8 H 9 H 10 H + + 1 C 2.3898529 * 1.0790650 * 3.2322741 2.1516389 * 3.7299818 + 2 C 2.3898529 * 3.2322741 1.0790650 * 3.7299818 2.1516389 * + 3 C 1.3356240 * 2.1516389 * 3.7299818 1.0790650 * 3.2322741 + 4 C 1.3356240 * 3.7299818 2.1516389 * 3.2322741 1.0790650 * + 5 N 2.8217857 * 2.0638775 * 2.0638775 * 3.3592769 3.3592769 + 6 N 0.0000000 3.3592769 3.3592769 2.0638775 * 2.0638775 * + 7 H 3.3592769 0.0000000 4.1143678 2.4896118 * 4.8089697 + 8 H 3.3592769 4.1143678 0.0000000 4.8089697 2.4896118 * + 9 H 2.0638775 * 2.4896118 * 4.8089697 0.0000000 4.1143678 + 10 H 2.0638775 * 4.8089697 2.4896118 * 4.1143678 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 209.0820594095 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 104 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 100016 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6451 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 145 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 9749 + II,JST,KST,LST = 17 1 1 1 NREC = 6 INTLOC =10523 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC = 3985 + II,JST,KST,LST = 19 1 1 1 NREC = 16 INTLOC = 3019 + II,JST,KST,LST = 20 1 1 1 NREC = 17 INTLOC =13818 + II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC =11766 + II,JST,KST,LST = 22 1 1 1 NREC = 21 INTLOC =11651 + II,JST,KST,LST = 23 1 1 1 NREC = 27 INTLOC =13588 + II,JST,KST,LST = 24 1 1 1 NREC = 35 INTLOC = 1039 + II,JST,KST,LST = 25 1 1 1 NREC = 52 INTLOC =12486 + II,JST,KST,LST = 26 1 1 1 NREC = 56 INTLOC =14734 + II,JST,KST,LST = 27 1 1 1 NREC = 61 INTLOC = 6254 + II,JST,KST,LST = 28 1 1 1 NREC = 66 INTLOC = 1485 + II,JST,KST,LST = 29 1 1 1 NREC = 80 INTLOC = 5728 + II,JST,KST,LST = 30 1 1 1 NREC = 96 INTLOC =10515 + II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 780 + II,JST,KST,LST = 32 1 1 1 NREC = 143 INTLOC = 9128 + II,JST,KST,LST = 33 1 1 1 NREC = 151 INTLOC =13978 + II,JST,KST,LST = 34 1 1 1 NREC = 160 INTLOC =10597 + II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC = 8976 + II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12707 + II,JST,KST,LST = 37 1 1 1 NREC = 283 INTLOC = 2787 + II,JST,KST,LST = 38 1 1 1 NREC = 296 INTLOC = 9438 + II,JST,KST,LST = 39 1 1 1 NREC = 311 INTLOC = 386 + II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 2313 + II,JST,KST,LST = 41 1 1 1 NREC = 365 INTLOC = 6741 + II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC = 4393 + II,JST,KST,LST = 43 1 1 1 NREC = 425 INTLOC =10399 + II,JST,KST,LST = 44 1 1 1 NREC = 443 INTLOC = 1106 + II,JST,KST,LST = 45 1 1 1 NREC = 462 INTLOC = 8940 + II,JST,KST,LST = 46 1 1 1 NREC = 512 INTLOC = 4568 + II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC =12474 + II,JST,KST,LST = 48 1 1 1 NREC = 554 INTLOC = 4116 + SCHWARZ INEQUALITY TEST SKIPPED 25967 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9118307 + 608 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.46 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 95.77% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 209.0820594095 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -261.9511473089 -261.9511473089 0.197868088 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -262.6452424079 -0.6940950990 0.076381307 0.070009548 0.000000000 0.000000000 + 3 2 0 -262.6922485255 -0.0470061176 0.040417335 0.025856448 0.000000000 0.000000000 + 4 3 0 -262.7025959025 -0.0103473770 0.006870587 0.004676624 0.000000000 0.000000000 + 5 4 0 -262.7029501045 -0.0003542020 0.003127014 0.001957898 0.000000000 0.000000000 + 6 5 0 -262.7030093536 -0.0000592491 0.000528059 0.000226553 0.000000000 0.000000000 + 7 6 0 -262.7030107785 -0.0000014249 0.000210457 0.000105620 0.000000000 0.000000000 + 8 7 0 -262.7030109322 -0.0000001537 0.000054046 0.000028420 0.000000000 0.000000000 + 9 8 0 -262.7030109444 -0.0000000123 0.000018583 0.000007105 0.000000000 0.000000000 + 10 9 0 -262.7030109459 -0.0000000015 0.000004730 0.000001344 0.000000000 0.000000000 + 11 10 0 -262.7030109460 -0.0000000001 0.000001306 0.000000369 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.65 TOTAL CPU TIME = 4.1 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 94.74% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00401 1.86996 + 2 C 1 S 0.67152 0.48707 + 3 C 1 S 0.39838 0.27110 + 4 C 1 X 0.52339 0.47398 + 5 C 1 Y 0.71868 0.63601 + 6 C 1 Z 0.74967 0.66259 + 7 C 1 X 0.41603 0.43860 + 8 C 1 Y 0.17752 0.31241 + 9 C 1 Z 0.13026 0.30442 + 10 C 1 XX 0.02997 0.08492 + 11 C 1 YY 0.01431 0.19946 + 12 C 1 ZZ 0.01242 0.20254 + 13 C 1 XY 0.01269 0.02220 + 14 C 1 XZ 0.03960 0.02855 + 15 C 1 YZ 0.00000 0.09119 + 16 C 2 S 2.00401 1.86996 + 17 C 2 S 0.67152 0.48707 + 18 C 2 S 0.39838 0.27110 + 19 C 2 X 0.52339 0.47398 + 20 C 2 Y 0.71868 0.63601 + 21 C 2 Z 0.74967 0.66259 + 22 C 2 X 0.41603 0.43860 + 23 C 2 Y 0.17752 0.31241 + 24 C 2 Z 0.13026 0.30442 + 25 C 2 XX 0.02997 0.08492 + 26 C 2 YY 0.01431 0.19946 + 27 C 2 ZZ 0.01242 0.20254 + 28 C 2 XY 0.01269 0.02220 + 29 C 2 XZ 0.03960 0.02855 + 30 C 2 YZ 0.00000 0.09119 + 31 C 3 S 2.00401 1.86996 + 32 C 3 S 0.67152 0.48707 + 33 C 3 S 0.39838 0.27110 + 34 C 3 X 0.52339 0.47398 + 35 C 3 Y 0.71868 0.63601 + 36 C 3 Z 0.74967 0.66259 + 37 C 3 X 0.41603 0.43860 + 38 C 3 Y 0.17752 0.31241 + 39 C 3 Z 0.13026 0.30442 + 40 C 3 XX 0.02997 0.08492 + 41 C 3 YY 0.01431 0.19946 + 42 C 3 ZZ 0.01242 0.20254 + 43 C 3 XY 0.01269 0.02220 + 44 C 3 XZ 0.03960 0.02855 + 45 C 3 YZ 0.00000 0.09119 + 46 C 4 S 2.00401 1.86996 + 47 C 4 S 0.67152 0.48707 + 48 C 4 S 0.39838 0.27110 + 49 C 4 X 0.52339 0.47398 + 50 C 4 Y 0.71868 0.63601 + 51 C 4 Z 0.74967 0.66259 + 52 C 4 X 0.41603 0.43860 + 53 C 4 Y 0.17752 0.31241 + 54 C 4 Z 0.13026 0.30442 + 55 C 4 XX 0.02997 0.08492 + 56 C 4 YY 0.01431 0.19946 + 57 C 4 ZZ 0.01242 0.20254 + 58 C 4 XY 0.01269 0.02220 + 59 C 4 XZ 0.03960 0.02855 + 60 C 4 YZ 0.00000 0.09119 + 61 N 5 S 2.00376 1.89364 + 62 N 5 S 0.78126 0.56638 + 63 N 5 S 0.77804 0.38904 + 64 N 5 X 0.56218 0.50942 + 65 N 5 Y 0.75056 0.66945 + 66 N 5 Z 0.96511 0.91574 + 67 N 5 X 0.48311 0.50583 + 68 N 5 Y 0.29619 0.38244 + 69 N 5 Z 0.62283 0.61119 + 70 N 5 XX 0.00572 0.14390 + 71 N 5 YY 0.00701 0.19223 + 72 N 5 ZZ 0.00788 0.16374 + 73 N 5 XY 0.00737 0.01732 + 74 N 5 XZ 0.02046 0.00742 + 75 N 5 YZ 0.00000 0.03744 + 76 N 6 S 2.00376 1.89364 + 77 N 6 S 0.78126 0.56638 + 78 N 6 S 0.77804 0.38904 + 79 N 6 X 0.56218 0.50942 + 80 N 6 Y 0.75056 0.66945 + 81 N 6 Z 0.96511 0.91574 + 82 N 6 X 0.48311 0.50583 + 83 N 6 Y 0.29619 0.38244 + 84 N 6 Z 0.62283 0.61119 + 85 N 6 XX 0.00572 0.14390 + 86 N 6 YY 0.00701 0.19223 + 87 N 6 ZZ 0.00788 0.16374 + 88 N 6 XY 0.00737 0.01732 + 89 N 6 XZ 0.02046 0.00742 + 90 N 6 YZ 0.00000 0.03744 + 91 H 7 S 0.76369 0.60293 + 92 H 7 S 0.16052 0.23798 + 93 H 7 X 0.00519 0.01667 + 94 H 7 Y 0.01753 0.03385 + 95 H 7 Z 0.00888 0.02097 + 96 H 8 S 0.76369 0.60293 + 97 H 8 S 0.16052 0.23798 + 98 H 8 X 0.00519 0.01667 + 99 H 8 Y 0.01753 0.03385 + 100 H 8 Z 0.00888 0.02097 + 101 H 9 S 0.76369 0.60293 + 102 H 9 S 0.16052 0.23798 + 103 H 9 X 0.00519 0.01667 + 104 H 9 Y 0.01753 0.03385 + 105 H 9 Z 0.00888 0.02097 + 106 H 10 S 0.76369 0.60293 + 107 H 10 S 0.16052 0.23798 + 108 H 10 X 0.00519 0.01667 + 109 H 10 Y 0.01753 0.03385 + 110 H 10 Z 0.00888 0.02097 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6291585 + 2 -0.1104523 4.6291585 + 3 0.5423651 -0.0251106 4.6291585 + 4 -0.0251106 0.5423651 -0.1104523 4.6291585 + 5 0.5340816 0.5340816 -0.0574253 -0.0574253 6.3853713 + 6 -0.0574253 -0.0574253 0.5340816 0.5340816 -0.0093354 + 7 0.4237315 0.0031480 -0.0411247 0.0000864 -0.0225272 + 8 0.0031480 0.4237315 0.0000864 -0.0411247 -0.0225272 + 9 -0.0411247 0.0000864 0.4237315 0.0031480 0.0035925 + 10 0.0000864 -0.0411247 0.0031480 0.4237315 0.0035925 + + 6 7 8 9 10 + + 6 6.3853713 + 7 0.0035925 0.5928323 + 8 0.0035925 -0.0002431 0.5928323 + 9 -0.0225272 -0.0037593 0.0000660 0.5928323 + 10 -0.0225272 0.0000660 -0.0037593 -0.0002431 0.5928323 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.898458 0.101542 6.084998 -0.084998 + 2 C 5.898458 0.101542 6.084998 -0.084998 + 3 C 5.898458 0.101542 6.084998 -0.084998 + 4 C 5.898458 0.101542 6.084998 -0.084998 + 5 N 7.291479 -0.291479 7.005187 -0.005187 + 6 N 7.291479 -0.291479 7.005187 -0.005187 + 7 H 0.955802 0.044198 0.912409 0.087591 + 8 H 0.955802 0.044198 0.912409 0.087591 + 9 H 0.955802 0.044198 0.912409 0.087591 + 10 H 0.955802 0.044198 0.912409 0.087591 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 2 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 3 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 4 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 5 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29 + 6 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 3 1.392 1.415 1 4 2.651 0.100 1 5 1.336 1.497 + 1 7 1.079 0.986 2 3 2.651 0.100 2 4 1.392 1.415 + 2 5 1.336 1.497 2 8 1.079 0.986 3 6 1.336 1.497 + 3 9 1.079 0.986 4 6 1.336 1.497 4 10 1.079 0.986 + 5 6 2.822 0.076 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.982 3.982 -0.000 + 2 C 3.982 3.982 0.000 + 3 C 3.982 3.982 -0.000 + 4 C 3.982 3.982 0.000 + 5 N 3.086 3.086 -0.000 + 6 N 3.086 3.086 -0.000 + 7 H 0.991 0.991 -0.000 + 8 H 0.991 0.991 -0.000 + 9 H 0.991 0.991 0.000 + 10 H 0.991 0.991 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.2 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 94.12% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 104 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF ATOMIC ORBITALS = 110 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -321.9726354040 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 65932622 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 33026672 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.84 SECONDS. + PASS # 2 TOOK 3.65 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1528736 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.63 TOTAL CPU TIME = 10.8 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 11.1 SECONDS, CPU UTILIZATION IS 96.86% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. + 1528736 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1138 [IJ|KL] TYPE, 20473 [AJ|KL] TYPE, + 56142 [AB|IJ] TYPE, 103045 [IA|BJ] TYPE, + 564375 [AB|CI] TYPE, 783563 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.56 TOTAL CPU TIME = 12.4 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 97.01% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8298968309 CONV.: 1.7240E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8508856781 CONV.: -1.0460E-02 + ITER: 3 CCSD CORR. ENERGY: -0.8519223739 CONV.: -3.2848E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8541557325 CONV.: -1.9589E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8542555313 CONV.: -1.9295E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8557095376 CONV.: -1.5152E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8602468107 CONV.: -2.1066E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8610103444 CONV.: 4.4556E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8610191917 CONV.: 9.5850E-05 + ITER: 10 CCSD CORR. ENERGY: -0.8610298957 CONV.: 4.8623E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8610275331 CONV.: 9.4390E-06 + ITER: 12 CCSD CORR. ENERGY: -0.8610287350 CONV.: -3.4345E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8610284542 CONV.: 1.5055E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8610284742 CONV.: 5.6060E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8610284853 CONV.: 2.0704E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8610284855 CONV.: 7.6005E-08 + ITER: 17 CCSD CORR. ENERGY: -0.8610284885 CONV.: 7.6005E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8346177006 + CCSD CORRELATION ENERGY: -0.8610284885 + + T1 DIAGNOSTIC = 0.01113933 + NORM OF THE T1 VECTOR= 0.06101265 + NORM OF THE T2 VECTOR= 0.51534094 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.024401 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.018067 FOR I= 19 -> A= 56 + T1 AMPLITUDE IS 0.017353 FOR I= 19 -> A= 41 + T1 AMPLITUDE IS 0.014782 FOR I= 20 -> A= 24 + T1 AMPLITUDE IS -0.014305 FOR I= 16 -> A= 37 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.093580 FOR I,J= 19 19 -> A,B= 22 22 + T2 AMPLITUDE IS -0.092306 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS 0.051415 FOR I,J= 19 21 -> A,B= 23 22 + T2 AMPLITUDE IS 0.043344 FOR I,J= 16 19 -> A,B= 22 28 + T2 AMPLITUDE IS -0.041678 FOR I,J= 21 21 -> A,B= 22 22 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 63.68 TOTAL CPU TIME = 76.0 ( 1.3 MIN) + TOTAL WALL CLOCK TIME= 76.6 SECONDS, CPU UTILIZATION IS 99.20% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS. + MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS. + MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -262.7030109460 + MBPT(2) ENERGY: -263.5376286466 CORR.E= -0.8346177006 + CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885 + CCSD[T] ENERGY: -263.6034413070 CORR.E= -0.9004303611 + CCSD(T) ENERGY: -263.6024317808 CORR.E= -0.8994208348 + R-CCSD[T] ENERGY: -263.5934869966 CORR.E= -0.8904760506 + R-CCSD(T) ENERGY: -263.5927036682 CORR.E= -0.8896927223 + CR-CCSD[T] ENERGY: -263.5904282802 CORR.E= -0.8874173342 + CR-CCSD(T) ENERGY: -263.5896914486 CORR.E= -0.8866805026 + + R-CCSD[T] DENOMINATOR 1.3380351295 + R-CCSD(T) DENOMINATOR 1.3393815678 + + CCSD(TQ),B ENERGY: -263.6028552873 CORR.E= -0.8998443413 + R1-CCSD(TQ),A ENERGY: -263.5920040986 CORR.E= -0.8889931526 + R1-CCSD(TQ),B ENERGY: -263.5920165738 CORR.E= -0.8890056278 + R2-CCSD(TQ),A ENERGY: -263.5925816541 CORR.E= -0.8895707081 + R2-CCSD(TQ),B ENERGY: -263.5923704825 CORR.E= -0.8893595365 + CR-CCSD(TQ),A ENERGY: -263.5925928754 CORR.E= -0.8895819294 + CR-CCSD(TQ),B ENERGY: -263.5924198168 CORR.E= -0.8894088709 + + CCSD(TQ),A DENOMINATOR 1.3844844309 + CCSD(TQ),B DENOMINATOR 1.3874132166 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5924198168 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 1481.34 TOTAL CPU TIME = 1557.4 ( 26.0 MIN) + TOTAL WALL CLOCK TIME= 1560.8 SECONDS, CPU UTILIZATION IS 99.78% + 39483401 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:21:28 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 1488.628 + 68.753 = 1557.382 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-5.local were: +-rw-rw-r-- 1 scemama scemama 187227 Jul 26 15:55 /state/partition1/1174824/pyrazine.dat +-rw-rw-r-- 1 scemama scemama 1060 Jul 26 15:55 /state/partition1/1174824/pyrazine.F05 +-rw-rw-r-- 1 scemama scemama 109449728 Jul 26 15:55 /state/partition1/1174824/pyrazine.F08 +-rw-rw-r-- 1 scemama scemama 18400448 Jul 26 15:55 /state/partition1/1174824/pyrazine.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:21 /state/partition1/1174824/pyrazine.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:11 /state/partition1/1174824/pyrazine.F41 +-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:11 /state/partition1/1174824/pyrazine.F42 +-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:20 /state/partition1/1174824/pyrazine.F43 +-rw-rw-r-- 1 scemama scemama 100010400 Jul 26 16:11 /state/partition1/1174824/pyrazine.F61 +-rw-rw-r-- 1 scemama scemama 3627008 Jul 26 15:56 /state/partition1/1174824/pyrazine.F70 +-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 15:56 /state/partition1/1174824/pyrazine.F71 +-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 15:55 /state/partition1/1174824/pyrazine.F72 +-rw-rw-r-- 1 scemama scemama 39840 Jul 26 15:57 /state/partition1/1174824/pyrazine.F73 +-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 15:57 /state/partition1/1174824/pyrazine.F74 +-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 15:58 /state/partition1/1174824/pyrazine.F75 +-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 15:58 /state/partition1/1174824/pyrazine.F76 +-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 15:58 /state/partition1/1174824/pyrazine.F77 +-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:11 /state/partition1/1174824/pyrazine.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:56 /state/partition1/1174824/pyrazine.F85 +-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:11 /state/partition1/1174824/pyrazine.F86 diff --git a/output/CRCC/pyridazine.inp b/output/CRCC/pyridazine.inp new file mode 100644 index 0000000..059f544 --- /dev/null +++ b/output/CRCC/pyridazine.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.68872866 -1.22532499 +C 6.0 0.00000000 -0.68872866 -1.22532499 +C 6.0 0.00000000 1.31909012 0.01859220 +C 6.0 0.00000000 -1.31909012 0.01859220 +N 7.0 0.00000000 0.66797114 1.18061915 +N 7.0 0.00000000 -0.66797114 1.18061915 +H 1.0 0.00000000 2.39613649 0.10212978 +H 1.0 0.00000000 -2.39613649 0.10212978 +H 1.0 0.00000000 1.26479437 -2.13770502 +H 1.0 0.00000000 -1.26479437 -2.13770502 + $END diff --git a/output/CRCC/pyridazine.out b/output/CRCC/pyridazine.out new file mode 100644 index 0000000..9014c9b --- /dev/null +++ b/output/CRCC/pyridazine.out @@ -0,0 +1,3515 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-4.local +under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-4 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174825 +GAMESS supplementary output files will be written to /state/partition1/1174825 +Copying input file pyridazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyridazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:28 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.68872866 -1.22532499 + INPUT CARD>C 6.0 0.00000000 -0.68872866 -1.22532499 + INPUT CARD>C 6.0 0.00000000 1.31909012 0.01859220 + INPUT CARD>C 6.0 0.00000000 -1.31909012 0.01859220 + INPUT CARD>N 7.0 0.00000000 0.66797114 1.18061915 + INPUT CARD>N 7.0 0.00000000 -0.66797114 1.18061915 + INPUT CARD>H 1.0 0.00000000 2.39613649 0.10212978 + INPUT CARD>H 1.0 0.00000000 -2.39613649 0.10212978 + INPUT CARD>H 1.0 0.00000000 1.26479437 -2.13770502 + INPUT CARD>H 1.0 0.00000000 -1.26479437 -2.13770502 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 1.3015084473 -2.3155284770 + C 6.0 0.0000000000 -1.3015084473 -2.3155284770 + C 6.0 0.0000000000 2.4927188799 0.0351341635 + C 6.0 0.0000000000 -2.4927188799 0.0351341635 + N 7.0 0.0000000000 1.2622824223 2.2310466894 + N 7.0 0.0000000000 -1.2622824223 2.2310466894 + H 1.0 0.0000000000 4.5280413953 0.1929972994 + H 1.0 0.0000000000 -4.5280413953 0.1929972994 + H 1.0 0.0000000000 2.3901147901 -4.0396767304 + H 1.0 0.0000000000 -2.3901147901 -4.0396767304 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 1.3774573 * 1.3945198 * 2.3619200 * 2.4060337 * + 2 C 1.3774573 * 0.0000000 2.3619200 * 1.3945198 * 2.7621009 * + 3 C 1.3945198 * 2.3619200 * 0.0000000 2.6381802 * 1.3320145 * + 4 C 2.3619200 * 1.3945198 * 2.6381802 * 0.0000000 2.3018947 * + 5 N 2.4060337 * 2.7621009 * 1.3320145 * 2.3018947 * 0.0000000 + 6 N 2.7621009 * 2.4060337 * 2.3018947 * 1.3320145 * 1.3359423 * + 7 H 2.1627246 * 3.3583521 1.0802812 * 3.7161657 2.0370800 * + 8 H 3.3583521 2.1627246 * 3.7161657 1.0802812 * 3.2483680 + 9 H 1.0790223 * 2.1560820 * 2.1569807 * 3.3654237 3.3715684 + 10 H 2.1560820 * 1.0790223 * 3.3654237 2.1569807 * 3.8401638 + + 6 N 7 H 8 H 9 H 10 H + + 1 C 2.7621009 * 2.1627246 * 3.3583521 1.0790223 * 2.1560820 * + 2 C 2.4060337 * 3.3583521 2.1627246 * 2.1560820 * 1.0790223 * + 3 C 2.3018947 * 1.0802812 * 3.7161657 2.1569807 * 3.3654237 + 4 C 1.3320145 * 3.7161657 1.0802812 * 3.3654237 2.1569807 * + 5 N 1.3359423 * 2.0370800 * 3.2483680 3.3715684 3.8401638 + 6 N 0.0000000 3.2483680 2.0370800 * 3.8401638 3.3715684 + 7 H 3.2483680 0.0000000 4.7922730 2.5093415 * 4.2917682 + 8 H 2.0370800 * 4.7922730 0.0000000 4.2917682 2.5093415 * + 9 H 3.8401638 2.5093415 * 4.2917682 0.0000000 2.5295887 * + 10 H 3.3715684 4.2917682 2.5093415 * 2.5295887 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 208.2703084531 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 104 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 16.67% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 100016 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1867 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7056 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1351 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11648 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 440 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13304 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11558 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8011 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6556 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7135 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12088 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3942 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14595 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 763 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 7034 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 2250 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 5746 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =10874 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 717 + II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =12982 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 3979 + II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 1015 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5405 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =11351 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =14733 + II,JST,KST,LST = 38 1 1 1 NREC = 301 INTLOC = 6671 + II,JST,KST,LST = 39 1 1 1 NREC = 315 INTLOC =12947 + II,JST,KST,LST = 40 1 1 1 NREC = 354 INTLOC = 6571 + II,JST,KST,LST = 41 1 1 1 NREC = 369 INTLOC = 6664 + II,JST,KST,LST = 42 1 1 1 NREC = 386 INTLOC = 3915 + II,JST,KST,LST = 43 1 1 1 NREC = 428 INTLOC =11135 + II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC =12984 + II,JST,KST,LST = 45 1 1 1 NREC = 465 INTLOC = 5609 + II,JST,KST,LST = 46 1 1 1 NREC = 511 INTLOC = 5836 + II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC = 616 + II,JST,KST,LST = 48 1 1 1 NREC = 553 INTLOC = 6483 + SCHWARZ INEQUALITY TEST SKIPPED 27186 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077450 + 606 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.44 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.88% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 208.2703084531 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -261.9355886824 -261.9355886824 0.163592029 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -262.6020283834 -0.6664397010 0.085553437 0.065815753 0.000000000 0.000000000 + 3 2 0 -262.6489146496 -0.0468862663 0.046230696 0.034044504 0.000000000 0.000000000 + 4 3 0 -262.6690329423 -0.0201182927 0.009444920 0.004769674 0.000000000 0.000000000 + 5 4 0 -262.6697424850 -0.0007095427 0.003142913 0.002478743 0.000000000 0.000000000 + 6 5 0 -262.6698638447 -0.0001213596 0.000876637 0.000470747 0.000000000 0.000000000 + 7 6 0 -262.6698713260 -0.0000074813 0.000464642 0.000245808 0.000000000 0.000000000 + 8 7 0 -262.6698730656 -0.0000017396 0.000188475 0.000126246 0.000000000 0.000000000 + 9 8 0 -262.6698733752 -0.0000003096 0.000080433 0.000043388 0.000000000 0.000000000 + 10 9 0 -262.6698734468 -0.0000000717 0.000038896 0.000018376 0.000000000 0.000000000 + 11 10 0 -262.6698734548 -0.0000000080 0.000009960 0.000003943 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0.000000 + 65 N 5 Y 0.146846 -0.117689 0.407045 0.022970 + 66 N 5 Z -0.165452 0.046713 -0.078744 -0.100224 + 67 N 5 X 0.000000 0.000000 0.000000 0.000000 + 68 N 5 Y 0.073216 -1.371817 2.151066 -0.006006 + 69 N 5 Z 0.276640 0.974401 0.458383 -0.207330 + 70 N 5 XX 0.137472 0.171163 0.567296 -0.253469 + 71 N 5 YY 0.152715 0.400146 -1.044178 0.522661 + 72 N 5 ZZ -0.290187 -0.571309 0.476882 -0.269192 + 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 + 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 + 75 N 5 YZ -0.196167 0.773127 0.016725 -0.698998 + 76 N 6 S 0.190776 -0.165548 -0.392955 0.016475 + 77 N 6 S 0.384944 -0.325245 -0.639924 -0.047769 + 78 N 6 S -0.442239 0.949178 4.151041 -1.299744 + 79 N 6 X 0.000000 0.000000 0.000000 0.000000 + 80 N 6 Y -0.146846 -0.117689 0.407045 0.022970 + 81 N 6 Z -0.165452 -0.046713 0.078744 0.100224 + 82 N 6 X 0.000000 0.000000 0.000000 0.000000 + 83 N 6 Y -0.073216 -1.371817 2.151066 -0.006006 + 84 N 6 Z 0.276640 -0.974401 -0.458383 0.207330 + 85 N 6 XX 0.137472 -0.171163 -0.567296 0.253469 + 86 N 6 YY 0.152715 -0.400146 1.044178 -0.522661 + 87 N 6 ZZ -0.290187 0.571309 -0.476882 0.269192 + 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 + 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 + 90 N 6 YZ 0.196167 0.773127 0.016725 -0.698998 + 91 H 7 S -1.129803 -0.141760 -0.390936 -0.814509 + 92 H 7 S -0.233452 -0.013952 0.245883 -0.168248 + 93 H 7 X 0.000000 0.000000 0.000000 0.000000 + 94 H 7 Y 0.804526 0.095559 0.410383 0.433750 + 95 H 7 Z 0.018646 -0.051021 -0.224914 0.063632 + 96 H 8 S -1.129803 0.141760 0.390936 0.814509 + 97 H 8 S -0.233452 0.013952 -0.245883 0.168248 + 98 H 8 X 0.000000 0.000000 0.000000 0.000000 + 99 H 8 Y -0.804526 0.095559 0.410383 0.433750 + 100 H 8 Z 0.018646 0.051021 0.224914 -0.063632 + 101 H 9 S 0.694608 0.615948 0.631163 1.104091 + 102 H 9 S 0.138804 -0.005609 -0.227877 0.184594 + 103 H 9 X 0.000000 0.000000 0.000000 0.000000 + 104 H 9 Y -0.431517 -0.228010 -0.259723 -0.303438 + 105 H 9 Z 0.321706 0.408249 0.383943 0.539649 + 106 H 10 S 0.694608 -0.615948 -0.631163 -1.104091 + 107 H 10 S 0.138804 0.005609 0.227877 -0.184594 + 108 H 10 X 0.000000 0.000000 0.000000 0.000000 + 109 H 10 Y 0.431517 -0.228010 -0.259723 -0.303438 + 110 H 10 Z 0.321706 -0.408249 -0.383943 -0.539649 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.90 TOTAL CPU TIME = 4.4 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 94.40% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00438 1.86672 + 2 C 1 S 0.66524 0.48165 + 3 C 1 S 0.45333 0.27007 + 4 C 1 X 0.51403 0.45844 + 5 C 1 Y 0.75952 0.67279 + 6 C 1 Z 0.74203 0.64947 + 7 C 1 X 0.42686 0.44619 + 8 C 1 Y 0.19172 0.30880 + 9 C 1 Z 0.20532 0.33917 + 10 C 1 XX 0.01829 0.08518 + 11 C 1 YY 0.01002 0.18748 + 12 C 1 ZZ 0.01241 0.18530 + 13 C 1 XY 0.00787 0.02672 + 14 C 1 XZ 0.03101 0.01532 + 15 C 1 YZ 0.00000 0.07984 + 16 C 2 S 2.00438 1.86672 + 17 C 2 S 0.66524 0.48165 + 18 C 2 S 0.45333 0.27007 + 19 C 2 X 0.51403 0.45844 + 20 C 2 Y 0.75952 0.67279 + 21 C 2 Z 0.74203 0.64947 + 22 C 2 X 0.42686 0.44619 + 23 C 2 Y 0.19172 0.30880 + 24 C 2 Z 0.20532 0.33917 + 25 C 2 XX 0.01829 0.08518 + 26 C 2 YY 0.01002 0.18748 + 27 C 2 ZZ 0.01241 0.18530 + 28 C 2 XY 0.00787 0.02672 + 29 C 2 XZ 0.03101 0.01532 + 30 C 2 YZ 0.00000 0.07984 + 31 C 3 S 2.00394 1.86959 + 32 C 3 S 0.67679 0.48872 + 33 C 3 S 0.37805 0.27022 + 34 C 3 X 0.51975 0.46988 + 35 C 3 Y 0.73433 0.65169 + 36 C 3 Z 0.73814 0.65151 + 37 C 3 X 0.40853 0.43391 + 38 C 3 Y 0.17933 0.34151 + 39 C 3 Z 0.11041 0.27864 + 40 C 3 XX 0.03822 0.08422 + 41 C 3 YY 0.01066 0.20022 + 42 C 3 ZZ 0.00725 0.21303 + 43 C 3 XY 0.01797 0.01129 + 44 C 3 XZ 0.03194 0.04030 + 45 C 3 YZ 0.00000 0.07023 + 46 C 4 S 2.00394 1.86959 + 47 C 4 S 0.67679 0.48872 + 48 C 4 S 0.37805 0.27022 + 49 C 4 X 0.51975 0.46988 + 50 C 4 Y 0.73433 0.65169 + 51 C 4 Z 0.73814 0.65151 + 52 C 4 X 0.40853 0.43391 + 53 C 4 Y 0.17933 0.34151 + 54 C 4 Z 0.11041 0.27864 + 55 C 4 XX 0.03822 0.08422 + 56 C 4 YY 0.01066 0.20022 + 57 C 4 ZZ 0.00725 0.21303 + 58 C 4 XY 0.01797 0.01129 + 59 C 4 XZ 0.03194 0.04030 + 60 C 4 YZ 0.00000 0.07023 + 61 N 5 S 2.00339 1.89835 + 62 N 5 S 0.79946 0.58574 + 63 N 5 S 0.79189 0.40664 + 64 N 5 X 0.57156 0.52503 + 65 N 5 Y 0.73109 0.66922 + 66 N 5 Z 0.93140 0.87336 + 67 N 5 X 0.48635 0.51322 + 68 N 5 Y 0.28211 0.39953 + 69 N 5 Z 0.53816 0.56161 + 70 N 5 XX 0.01571 0.15299 + 71 N 5 YY 0.01315 0.20031 + 72 N 5 ZZ 0.00910 0.18067 + 73 N 5 XY 0.00788 0.01714 + 74 N 5 XZ 0.01519 0.00997 + 75 N 5 YZ 0.00000 0.03619 + 76 N 6 S 2.00339 1.89835 + 77 N 6 S 0.79946 0.58574 + 78 N 6 S 0.79189 0.40664 + 79 N 6 X 0.57156 0.52503 + 80 N 6 Y 0.73109 0.66922 + 81 N 6 Z 0.93140 0.87336 + 82 N 6 X 0.48635 0.51322 + 83 N 6 Y 0.28211 0.39953 + 84 N 6 Z 0.53816 0.56161 + 85 N 6 XX 0.01571 0.15299 + 86 N 6 YY 0.01315 0.20031 + 87 N 6 ZZ 0.00910 0.18067 + 88 N 6 XY 0.00788 0.01714 + 89 N 6 XZ 0.01519 0.00997 + 90 N 6 YZ 0.00000 0.03619 + 91 H 7 S 0.76186 0.60838 + 92 H 7 S 0.15620 0.23753 + 93 H 7 X 0.00508 0.01627 + 94 H 7 Y 0.02308 0.04349 + 95 H 7 Z 0.00334 0.01213 + 96 H 8 S 0.76186 0.60838 + 97 H 8 S 0.15620 0.23753 + 98 H 8 X 0.00508 0.01627 + 99 H 8 Y 0.02308 0.04349 + 100 H 8 Z 0.00334 0.01213 + 101 H 9 S 0.75740 0.59331 + 102 H 9 S 0.16700 0.23751 + 103 H 9 X 0.00536 0.01632 + 104 H 9 Y 0.00929 0.02227 + 105 H 9 Z 0.01762 0.03470 + 106 H 10 S 0.75740 0.59331 + 107 H 10 S 0.16700 0.23751 + 108 H 10 X 0.00536 0.01632 + 109 H 10 Y 0.00929 0.02227 + 110 H 10 Z 0.01762 0.03470 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.7733864 + 2 0.5591002 4.7733864 + 3 0.4970215 -0.0626358 4.5707410 + 4 -0.0626358 0.4970215 -0.0244678 4.5707410 + 5 -0.0480009 -0.0216078 0.5614941 -0.0928368 6.4710577 + 6 -0.0216078 -0.0480009 -0.0928368 0.5614941 0.3404951 + 7 -0.0467252 0.0052644 0.4293747 -0.0007536 -0.0214827 + 8 0.0052644 -0.0467252 -0.0007536 0.4293747 0.0035954 + 9 0.4241456 -0.0379131 -0.0272128 0.0045954 0.0041347 + 10 -0.0379131 0.4241456 0.0045954 -0.0272128 -0.0004224 + + 6 7 8 9 10 + + 6 6.4710577 + 7 0.0035954 0.5861324 + 8 -0.0214827 0.0000345 0.5861324 + 9 -0.0004224 -0.0057965 -0.0000895 0.6031288 + 10 0.0041347 -0.0000895 -0.0057965 -0.0079060 0.6031288 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.042035 -0.042035 6.073155 -0.073155 + 2 C 6.042035 -0.042035 6.073155 -0.073155 + 3 C 5.855320 0.144680 6.074957 -0.074957 + 4 C 5.855320 0.144680 6.074957 -0.074957 + 5 N 7.196426 -0.196426 7.029989 -0.029989 + 6 N 7.196426 -0.196426 7.029989 -0.029989 + 7 H 0.949554 0.050446 0.917793 0.082207 + 8 H 0.949554 0.050446 0.917793 0.082207 + 9 H 0.956664 0.043336 0.904106 0.095894 + 10 H 0.956664 0.043336 0.904106 0.095894 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04 + 2 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04 + 3 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86 + 4 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86 + 5 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20 + 6 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.377 1.525 1 3 1.395 1.361 1 6 2.762 0.091 + 1 9 1.079 0.981 2 4 1.395 1.361 2 5 2.762 0.091 + 2 10 1.079 0.981 3 4 2.638 0.084 3 5 1.332 1.567 + 3 7 1.080 0.987 4 6 1.332 1.567 4 8 1.080 0.987 + 5 6 1.336 1.305 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.947 3.947 -0.000 + 2 C 3.947 3.947 -0.000 + 3 C 3.995 3.995 -0.000 + 4 C 3.995 3.995 0.000 + 5 N 2.987 2.987 -0.000 + 6 N 2.987 2.987 0.000 + 7 H 0.989 0.989 -0.000 + 8 H 0.989 0.989 0.000 + 9 H 0.985 0.985 -0.000 + 10 H 0.985 0.985 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -4.289193 4.289193 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.4 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 93.42% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 104 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF ATOMIC ORBITALS = 110 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -321.5059071956 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 65932622 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 33026672 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.81 SECONDS. + PASS # 2 TOOK 3.55 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3052895 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.9 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 96.54% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. + 3052895 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2174 [IJ|KL] TYPE, 40885 [AJ|KL] TYPE, + 111834 [AB|IJ] TYPE, 205412 [IA|BJ] TYPE, + 1128414 [AB|CI] TYPE, 1564176 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.70 TOTAL CPU TIME = 12.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 96.92% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8327984750 CONV.: 1.8587E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8546528180 CONV.: -1.0405E-02 + ITER: 3 CCSD CORR. ENERGY: -0.8555017001 CONV.: -3.1327E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8578220094 CONV.: 1.7087E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8579258751 CONV.: 1.6827E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8593833500 CONV.: 1.3316E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8640540421 CONV.: 1.8426E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8648463885 CONV.: -3.5178E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8648641495 CONV.: -1.0782E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8648774420 CONV.: -5.8230E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8648732918 CONV.: -2.6437E-05 + ITER: 12 CCSD CORR. ENERGY: -0.8648752188 CONV.: -1.1797E-05 + ITER: 13 CCSD CORR. ENERGY: -0.8648742949 CONV.: -7.4383E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8648743306 CONV.: -2.6238E-06 + ITER: 15 CCSD CORR. ENERGY: -0.8648744073 CONV.: -1.1029E-06 + ITER: 16 CCSD CORR. ENERGY: -0.8648744643 CONV.: -1.7349E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8648744940 CONV.: -1.1908E-07 + ITER: 18 CCSD CORR. ENERGY: -0.8648744905 CONV.: -4.0235E-08 + ITER: 19 CCSD CORR. ENERGY: -0.8648744943 CONV.: -4.0235E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8387405420 + CCSD CORRELATION ENERGY: -0.8648744943 + + T1 DIAGNOSTIC = 0.01129173 + NORM OF THE T1 VECTOR= 0.06184733 + NORM OF THE T2 VECTOR= 0.51924980 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.021373 FOR I= 21 -> A= 38 + T1 AMPLITUDE IS 0.016116 FOR I= 20 -> A= 53 + T1 AMPLITUDE IS -0.014211 FOR I= 20 -> A= 36 + T1 AMPLITUDE IS -0.013366 FOR I= 19 -> A= 37 + T1 AMPLITUDE IS -0.013322 FOR I= 19 -> A= 29 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.091779 FOR I,J= 20 20 -> A,B= 22 22 + T2 AMPLITUDE IS -0.083743 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS 0.053923 FOR I,J= 20 21 -> A,B= 23 22 + T2 AMPLITUDE IS -0.042836 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS 0.040387 FOR I,J= 17 21 -> A,B= 23 28 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 70.66 TOTAL CPU TIME = 83.2 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 83.9 SECONDS, CPU UTILIZATION IS 99.20% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS. + MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS. + MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -262.6698734554 + MBPT(2) ENERGY: -263.5086139974 CORR.E= -0.8387405420 + CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943 + CCSD[T] ENERGY: -263.5750081022 CORR.E= -0.9051346468 + CCSD(T) ENERGY: -263.5739685173 CORR.E= -0.9040950620 + R-CCSD[T] ENERGY: -263.5647306034 CORR.E= -0.8948571481 + R-CCSD(T) ENERGY: -263.5639261215 CORR.E= -0.8940526661 + CR-CCSD[T] ENERGY: -263.5616048918 CORR.E= -0.8917314365 + CR-CCSD(T) ENERGY: -263.5608473759 CORR.E= -0.8909739205 + + R-CCSD[T] DENOMINATOR 1.3427814910 + R-CCSD(T) DENOMINATOR 1.3441749490 + + CCSD(TQ),B ENERGY: -263.5744545990 CORR.E= -0.9045811436 + R1-CCSD(TQ),A ENERGY: -263.5632356454 CORR.E= -0.8933621901 + R1-CCSD(TQ),B ENERGY: -263.5632427278 CORR.E= -0.8933692724 + R2-CCSD(TQ),A ENERGY: -263.5638313386 CORR.E= -0.8939578832 + R2-CCSD(TQ),B ENERGY: -263.5636020954 CORR.E= -0.8937286400 + CR-CCSD(TQ),A ENERGY: -263.5638428171 CORR.E= -0.8939693617 + CR-CCSD(TQ),B ENERGY: -263.5636548399 CORR.E= -0.8937813845 + + CCSD(TQ),A DENOMINATOR 1.3904565595 + CCSD(TQ),B DENOMINATOR 1.3934710819 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5636548399 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 1460.10 TOTAL CPU TIME = 1543.3 ( 25.7 MIN) + TOTAL WALL CLOCK TIME= 1552.4 SECONDS, CPU UTILIZATION IS 99.42% + 39483401 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:21:20 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 1475.378 + 67.981 = 1543.359 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-4.local were: +-rw-rw-r-- 1 scemama scemama 187227 Jul 26 15:55 /state/partition1/1174825/pyridazine.dat +-rw-rw-r-- 1 scemama scemama 1040 Jul 26 15:55 /state/partition1/1174825/pyridazine.F05 +-rw-rw-r-- 1 scemama scemama 109089696 Jul 26 15:55 /state/partition1/1174825/pyridazine.F08 +-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 15:55 /state/partition1/1174825/pyridazine.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:21 /state/partition1/1174825/pyridazine.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:11 /state/partition1/1174825/pyridazine.F41 +-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:11 /state/partition1/1174825/pyridazine.F42 +-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:20 /state/partition1/1174825/pyridazine.F43 +-rw-rw-r-- 1 scemama scemama 199880800 Jul 26 16:11 /state/partition1/1174825/pyridazine.F61 +-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 15:56 /state/partition1/1174825/pyridazine.F70 +-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 15:56 /state/partition1/1174825/pyridazine.F71 +-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 15:55 /state/partition1/1174825/pyridazine.F72 +-rw-rw-r-- 1 scemama scemama 39840 Jul 26 15:57 /state/partition1/1174825/pyridazine.F73 +-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 15:57 /state/partition1/1174825/pyridazine.F74 +-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 15:58 /state/partition1/1174825/pyridazine.F75 +-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 15:58 /state/partition1/1174825/pyridazine.F76 +-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 15:58 /state/partition1/1174825/pyridazine.F77 +-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:11 /state/partition1/1174825/pyridazine.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:56 /state/partition1/1174825/pyridazine.F85 +-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:11 /state/partition1/1174825/pyridazine.F86 diff --git a/output/CRCC/pyridine.inp b/output/CRCC/pyridine.inp new file mode 100644 index 0000000..19ffe58 --- /dev/null +++ b/output/CRCC/pyridine.inp @@ -0,0 +1,48 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 -1.40999871 +C 6.0 0.00000000 1.19326807 -0.69888375 +C 6.0 0.00000000 -1.19326807 -0.69888375 +C 6.0 0.00000000 1.13984027 0.69147391 +C 6.0 0.00000000 -1.13984027 0.69147391 +N 7.0 0.00000000 0.00000000 1.39056622 +H 1.0 0.00000000 0.00000000 -2.49052765 +H 1.0 0.00000000 2.14723447 -1.20454196 +H 1.0 0.00000000 -2.14723447 -1.20454196 +H 1.0 0.00000000 2.05352021 1.27183287 +H 1.0 0.00000000 -2.05352021 1.27183287 + $END diff --git a/output/CRCC/pyridine.out b/output/CRCC/pyridine.out new file mode 100644 index 0000000..c1e1f6d --- /dev/null +++ b/output/CRCC/pyridine.out @@ -0,0 +1,3783 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-7.local +under operating system Linux at Mon Jul 26 16:05:06 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-7 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 550373256 73756 522319008 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174826 +GAMESS supplementary output files will be written to /state/partition1/1174826 +Copying input file pyridine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyridine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:05:06 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.40999871 + INPUT CARD>C 6.0 0.00000000 1.19326807 -0.69888375 + INPUT CARD>C 6.0 0.00000000 -1.19326807 -0.69888375 + INPUT CARD>C 6.0 0.00000000 1.13984027 0.69147391 + INPUT CARD>C 6.0 0.00000000 -1.13984027 0.69147391 + INPUT CARD>N 7.0 0.00000000 0.00000000 1.39056622 + INPUT CARD>H 1.0 0.00000000 0.00000000 -2.49052765 + INPUT CARD>H 1.0 0.00000000 2.14723447 -1.20454196 + INPUT CARD>H 1.0 0.00000000 -2.14723447 -1.20454196 + INPUT CARD>H 1.0 0.00000000 2.05352021 1.27183287 + INPUT CARD>H 1.0 0.00000000 -2.05352021 1.27183287 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 -2.6645112049 + C 6.0 0.0000000000 2.2549496822 -1.3206987848 + C 6.0 0.0000000000 -2.2549496822 -1.3206987848 + C 6.0 0.0000000000 2.1539857801 1.3066962176 + C 6.0 0.0000000000 -2.1539857801 1.3066962176 + N 7.0 0.0000000000 0.0000000000 2.6277891236 + H 1.0 0.0000000000 0.0000000000 -4.7064148233 + H 1.0 0.0000000000 4.0576847797 -2.2762542451 + H 1.0 0.0000000000 -4.0576847797 -2.2762542451 + H 1.0 0.0000000000 3.8805905071 2.4034156265 + H 1.0 0.0000000000 -3.8805905071 2.4034156265 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 1.3890908 * 1.3890908 * 2.3906951 * 2.3906951 * + 2 C 1.3890908 * 0.0000000 2.3865361 * 1.3913838 * 2.7159692 * + 3 C 1.3890908 * 2.3865361 * 0.0000000 2.7159692 * 1.3913838 * + 4 C 2.3906951 * 1.3913838 * 2.7159692 * 0.0000000 2.2796805 * + 5 C 2.3906951 * 2.7159692 * 1.3913838 * 2.2796805 * 0.0000000 + 6 N 2.8005649 * 2.4061774 * 2.4061774 * 1.3371484 * 1.3371484 * + 7 H 1.0805289 * 2.1526441 * 2.1526441 * 3.3799955 3.3799955 + 8 H 2.1570416 * 1.0796954 * 3.3785570 2.1470257 * 3.7946985 + 9 H 2.1570416 * 3.3785570 1.0796954 * 3.7946985 2.1470257 * + 10 H 3.3777457 2.1502925 * 3.7980729 1.0824175 * 3.2456691 + 11 H 3.3777457 3.7980729 2.1502925 * 3.2456691 1.0824175 * + + 6 N 7 H 8 H 9 H 10 H + + 1 C 2.8005649 * 1.0805289 * 2.1570416 * 2.1570416 * 3.3777457 + 2 C 2.4061774 * 2.1526441 * 1.0796954 * 3.3785570 2.1502925 * + 3 C 2.4061774 * 2.1526441 * 3.3785570 1.0796954 * 3.7980729 + 4 C 1.3371484 * 3.3799955 2.1470257 * 3.7946985 1.0824175 * + 5 C 1.3371484 * 3.3799955 3.7946985 2.1470257 * 3.2456691 + 6 N 0.0000000 3.8810939 3.3682640 3.3682640 2.0569499 * + 7 H 3.8810939 0.0000000 2.5028734 * 2.5028734 * 4.2862923 + 8 H 3.3682640 2.5028734 * 0.0000000 4.2944689 2.4781474 * + 9 H 3.3682640 2.5028734 * 4.2944689 0.0000000 4.8763482 + 10 H 2.0569499 * 4.2862923 2.4781474 * 4.8763482 0.0000000 + 11 H 2.0569499 * 4.2862923 4.8763482 2.4781474 * 4.1070404 + + 11 H + + 1 C 3.3777457 + 2 C 3.7980729 + 3 C 2.1502925 * + 4 C 3.2456691 + 5 C 1.0824175 * + 6 N 2.0569499 * + 7 H 4.2862923 + 8 H 4.8763482 + 9 H 2.4781474 * + 10 H 4.1070404 + 11 H 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 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-0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + C + + 25 S 89 6665.0000000 0.000691583963 + 25 S 90 1000.0000000 0.005325796153 + 25 S 91 228.0000000 0.027060721042 + 25 S 92 64.7100000 0.101656846141 + 25 S 93 21.0600000 0.274574823617 + 25 S 94 7.4950000 0.448294318924 + 25 S 95 2.7970000 0.284902610715 + 25 S 96 0.5215000 0.015194859206 + + 26 S 97 6665.0000000 -0.000293269653 + 26 S 98 1000.0000000 -0.002318035474 + 26 S 99 228.0000000 -0.011499786039 + 26 S 100 64.7100000 -0.046826727010 + 26 S 101 21.0600000 -0.128466168750 + 26 S 102 7.4950000 -0.301266272463 + 26 S 103 2.7970000 -0.255630702330 + 26 S 104 0.5215000 1.093793361012 + + 27 S 105 0.1596000 1.000000000000 + + 28 P 106 9.4390000 0.056979251590 + 28 P 107 2.0020000 0.313207211501 + 28 P 108 0.5456000 0.760376741738 + + 29 P 109 0.1517000 1.000000000000 + + 30 D 110 0.5500000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + H + + 49 S 153 13.0100000 0.033498726390 + 49 S 154 1.9620000 0.234800801174 + 49 S 155 0.4446000 0.813682957883 + + 50 S 156 0.1220000 1.000000000000 + + 51 P 157 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 51 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 115 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 11 + THE NUCLEAR REPULSION ENERGY IS 206.5219926221 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 115 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 109 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 109 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 109081 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 115 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 109 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 80.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91722 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6670 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14851 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8528 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3105 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3788 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12140 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10908 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7716 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6832 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8103 + II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1031 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12278 + II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7053 + II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 8710 + II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =14600 + II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 9117 + II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =10495 + II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =11233 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 3506 + II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 458 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 6215 + II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 3094 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5904 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =10817 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =10589 + II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 7432 + II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC = 9201 + II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 6479 + II,JST,KST,LST = 41 1 1 1 NREC = 366 INTLOC = 756 + II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC =13002 + II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 9961 + II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC = 3443 + II,JST,KST,LST = 45 1 1 1 NREC = 464 INTLOC =11033 + II,JST,KST,LST = 46 1 1 1 NREC = 514 INTLOC = 1080 + II,JST,KST,LST = 47 1 1 1 NREC = 533 INTLOC =10475 + II,JST,KST,LST = 48 1 1 1 NREC = 556 INTLOC = 1981 + II,JST,KST,LST = 49 1 1 1 NREC = 611 INTLOC =10273 + II,JST,KST,LST = 50 1 1 1 NREC = 633 INTLOC = 9159 + II,JST,KST,LST = 51 1 1 1 NREC = 659 INTLOC = 3172 + SCHWARZ INEQUALITY TEST SKIPPED 40826 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 10785141 + 720 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.87 TOTAL CPU TIME = 2.9 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 99.32% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 206.5219926221 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1848 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 131577 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -246.0741094825 -246.0741094825 0.210968798 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -246.6649802356 -0.5908707531 0.075068038 0.065087335 0.000000000 0.000000000 + 3 2 0 -246.7043410714 -0.0393608358 0.050494742 0.018976157 0.000000000 0.000000000 + 4 3 0 -246.7146828318 -0.0103417604 0.007944806 0.004084655 0.000000000 0.000000000 + 5 4 0 -246.7150761357 -0.0003933039 0.003702093 0.002343844 0.000000000 0.000000000 + 6 5 0 -246.7151780467 -0.0001019110 0.000900994 0.000413920 0.000000000 0.000000000 + 7 6 0 -246.7151824787 -0.0000044320 0.000961065 0.000274353 0.000000000 0.000000000 + 8 7 0 -246.7151843573 -0.0000018786 0.000220824 0.000103043 0.000000000 0.000000000 + 9 8 0 -246.7151846645 -0.0000003072 0.000104152 0.000029106 0.000000000 0.000000000 + 10 9 0 -246.7151847057 -0.0000000412 0.000023526 0.000005946 0.000000000 0.000000000 + 11 10 0 -246.7151847071 -0.0000000014 0.000005907 0.000001854 0.000000000 0.000000000 + 12 11 0 -246.7151847072 -0.0000000001 0.000001777 0.000000851 0.000000000 0.000000000 + 13 12 0 -246.7151847072 -0.0000000000 0.000000472 0.000000242 0.000000000 0.000000000 + + RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX + FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -246.7151847072 AFTER 13 ITERATIONS + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -15.5658 -11.2765 -11.2765 -11.2619 -11.2442 + A A A A A + 1 C 1 S -0.000215 0.000000 0.000559 1.000945 0.000000 + 2 C 1 S -0.000378 0.000000 -0.000316 0.004393 0.000000 + 3 C 1 S 0.005088 0.000000 0.006383 -0.009324 0.000000 + 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 1 Y 0.000000 -0.000025 0.000000 0.000000 0.000091 + 6 C 1 Z -0.000063 0.000000 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END OF RHF CALCULATION ...... + STEP CPU TIME = 2.08 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 86.48% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00423 1.86609 + 2 C 1 S 0.66963 0.48082 + 3 C 1 S 0.41506 0.26737 + 4 C 1 X 0.49353 0.43898 + 5 C 1 Y 0.76840 0.67314 + 6 C 1 Z 0.73278 0.64543 + 7 C 1 X 0.40581 0.43584 + 8 C 1 Y 0.19432 0.29462 + 9 C 1 Z 0.17053 0.35307 + 10 C 1 XX 0.02403 0.08444 + 11 C 1 YY 0.01295 0.19427 + 12 C 1 ZZ 0.01660 0.19242 + 13 C 1 XY 0.00637 0.03821 + 14 C 1 XZ 0.02408 0.01020 + 15 C 1 YZ 0.00000 0.05703 + 16 C 2 S 2.00442 1.86746 + 17 C 2 S 0.65747 0.47812 + 18 C 2 S 0.47223 0.27044 + 19 C 2 X 0.54925 0.49411 + 20 C 2 Y 0.72979 0.64139 + 21 C 2 Z 0.74831 0.66341 + 22 C 2 X 0.46891 0.47733 + 23 C 2 Y 0.21923 0.34014 + 24 C 2 Z 0.19855 0.31039 + 25 C 2 XX 0.02241 0.08576 + 26 C 2 YY 0.00922 0.18647 + 27 C 2 ZZ 0.00770 0.19032 + 28 C 2 XY 0.01061 0.01439 + 29 C 2 XZ 0.02699 0.02425 + 30 C 2 YZ 0.00000 0.07236 + 31 C 3 S 2.00442 1.86746 + 32 C 3 S 0.65747 0.47812 + 33 C 3 S 0.47223 0.27044 + 34 C 3 X 0.54925 0.49411 + 35 C 3 Y 0.72979 0.64139 + 36 C 3 Z 0.74831 0.66341 + 37 C 3 X 0.46891 0.47733 + 38 C 3 Y 0.21923 0.34014 + 39 C 3 Z 0.19855 0.31039 + 40 C 3 XX 0.02241 0.08576 + 41 C 3 YY 0.00922 0.18647 + 42 C 3 ZZ 0.00770 0.19032 + 43 C 3 XY 0.01061 0.01439 + 44 C 3 XZ 0.02699 0.02425 + 45 C 3 YZ 0.00000 0.07236 + 46 C 4 S 2.00400 1.87034 + 47 C 4 S 0.67449 0.48702 + 48 C 4 S 0.36274 0.26788 + 49 C 4 X 0.50157 0.45276 + 50 C 4 Y 0.71834 0.63522 + 51 C 4 Z 0.75110 0.66292 + 52 C 4 X 0.39612 0.42651 + 53 C 4 Y 0.16557 0.31173 + 54 C 4 Z 0.12580 0.30482 + 55 C 4 XX 0.02865 0.08398 + 56 C 4 YY 0.01385 0.19760 + 57 C 4 ZZ 0.01285 0.20016 + 58 C 4 XY 0.01520 0.02383 + 59 C 4 XZ 0.04327 0.03350 + 60 C 4 YZ 0.00000 0.09773 + 61 C 5 S 2.00400 1.87034 + 62 C 5 S 0.67449 0.48702 + 63 C 5 S 0.36274 0.26788 + 64 C 5 X 0.50157 0.45276 + 65 C 5 Y 0.71834 0.63522 + 66 C 5 Z 0.75110 0.66292 + 67 C 5 X 0.39612 0.42651 + 68 C 5 Y 0.16557 0.31173 + 69 C 5 Z 0.12580 0.30482 + 70 C 5 XX 0.02865 0.08398 + 71 C 5 YY 0.01385 0.19760 + 72 C 5 ZZ 0.01285 0.20016 + 73 C 5 XY 0.01520 0.02383 + 74 C 5 XZ 0.04327 0.03350 + 75 C 5 YZ 0.00000 0.09773 + 76 N 6 S 2.00389 1.89390 + 77 N 6 S 0.77318 0.56198 + 78 N 6 S 0.78272 0.38806 + 79 N 6 X 0.59747 0.54489 + 80 N 6 Y 0.73934 0.65982 + 81 N 6 Z 0.95549 0.90783 + 82 N 6 X 0.51490 0.53182 + 83 N 6 Y 0.29730 0.38199 + 84 N 6 Z 0.64294 0.61875 + 85 N 6 XX 0.00545 0.14359 + 86 N 6 YY 0.00709 0.19291 + 87 N 6 ZZ 0.00724 0.16248 + 88 N 6 XY 0.00677 0.01603 + 89 N 6 XZ 0.02021 0.00673 + 90 N 6 YZ 0.00000 0.03729 + 91 H 7 S 0.76110 0.60417 + 92 H 7 S 0.17209 0.24065 + 93 H 7 X 0.00517 0.01541 + 94 H 7 Y 0.00398 0.01517 + 95 H 7 Z 0.02272 0.04192 + 96 H 8 S 0.76005 0.59643 + 97 H 8 S 0.17973 0.24280 + 98 H 8 X 0.00597 0.01874 + 99 H 8 Y 0.01843 0.03494 + 100 H 8 Z 0.00783 0.02048 + 101 H 9 S 0.76005 0.59643 + 102 H 9 S 0.17973 0.24280 + 103 H 9 X 0.00597 0.01874 + 104 H 9 Y 0.01843 0.03494 + 105 H 9 Z 0.00783 0.02048 + 106 H 10 S 0.76547 0.60601 + 107 H 10 S 0.16422 0.24040 + 108 H 10 X 0.00490 0.01553 + 109 H 10 Y 0.01665 0.03230 + 110 H 10 Z 0.00941 0.02140 + 111 H 11 S 0.76547 0.60601 + 112 H 11 S 0.16422 0.24040 + 113 H 11 X 0.00490 0.01553 + 114 H 11 Y 0.01665 0.03230 + 115 H 11 Z 0.00941 0.02140 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6309541 + 2 0.5463853 4.8188504 + 3 0.5463853 -0.0449162 4.8188504 + 4 -0.0605778 0.5447348 -0.0305402 4.5171495 + 5 -0.0605778 -0.0305402 0.5447348 -0.1097098 4.5171495 + 6 -0.0348806 -0.0471196 -0.0471196 0.5449881 0.5449881 + 7 0.4294075 -0.0370384 -0.0370384 0.0052126 0.0052126 + 8 -0.0338128 0.4166134 0.0061176 -0.0292085 -0.0001816 + 9 -0.0338128 0.0061176 0.4166134 -0.0001816 -0.0292085 + 10 0.0044264 -0.0479828 -0.0000256 0.4283910 0.0033135 + 11 0.0044264 -0.0000256 -0.0479828 0.0033135 0.4283910 + + 6 7 8 9 10 + + 6 6.4316184 + 7 -0.0007371 0.6171340 + 8 0.0044881 -0.0083804 0.6222789 + 9 0.0044881 -0.0083804 -0.0001101 0.6222789 + 10 -0.0233615 -0.0001634 -0.0058506 0.0000564 0.6021814 + 11 -0.0233615 -0.0001634 0.0000564 -0.0058506 -0.0003349 + + 11 + + 11 0.6021814 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.938323 0.061677 6.031923 -0.031923 + 2 C 6.125079 -0.125079 6.116330 -0.116330 + 3 C 6.125079 -0.125079 6.116330 -0.116330 + 4 C 5.813572 0.186428 6.055984 -0.055984 + 5 C 5.813572 0.186428 6.055984 -0.055984 + 6 N 7.353991 -0.353991 7.048058 -0.048058 + 7 H 0.965065 0.034935 0.917321 0.082679 + 8 H 0.972010 0.027990 0.913394 0.086606 + 9 H 0.972010 0.027990 0.913394 0.086606 + 10 H 0.960650 0.039350 0.915641 0.084359 + 11 H 0.960650 0.039350 0.915641 0.084359 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.09 2.77 0.08 0.00 0.00 0.00 0.00 5.94 + 2 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13 + 3 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13 + 4 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81 + 5 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81 + 6 N 3.56 3.75 0.05 0.00 0.00 0.00 0.00 7.35 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 11 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.389 1.456 1 3 1.389 1.456 1 6 2.801 0.064 + 1 7 1.081 0.981 2 4 1.391 1.441 2 5 2.716 0.085 + 2 8 1.080 0.977 3 4 2.716 0.085 3 5 1.391 1.441 + 3 9 1.080 0.977 4 6 1.337 1.494 4 10 1.082 0.987 + 5 6 1.337 1.494 5 11 1.082 0.987 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.948 3.948 -0.000 + 2 C 3.979 3.979 -0.000 + 3 C 3.979 3.979 0.000 + 4 C 3.991 3.991 0.000 + 5 C 3.991 3.991 -0.000 + 6 N 3.102 3.102 0.000 + 7 H 0.981 0.981 0.000 + 8 H 0.987 0.987 -0.000 + 9 H 0.987 0.987 0.000 + 10 H 0.987 0.987 -0.000 + 11 H 0.987 0.987 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -2.208720 2.208720 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 86.23% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 109 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 109 + TOTAL NUMBER OF MOLECULAR ORBITALS = 109 + TOTAL NUMBER OF ATOMIC ORBITALS = 115 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -308.3550532768 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 79132507 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 893407 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 79132507 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 767050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 26973107 WORDS, + DISTRIBUTING 3 PASSES EACH CONTAINING 35 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.39 SECONDS. + PASS # 2 TOOK 3.13 SECONDS. + PASS # 3 TOOK 3.15 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3732733 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 8.83 TOTAL CPU TIME = 13.8 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 94.02% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39555376 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 10933552 WORDS. + 3732733 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2174 [IJ|KL] TYPE, 43582 [AJ|KL] TYPE, + 126158 [AB|IJ] TYPE, 231695 [IA|BJ] TYPE, + 1349058 [AB|CI] TYPE, 1980066 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 2.07 TOTAL CPU TIME = 15.9 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 94.76% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 18232706 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8113293656 CONV.: 1.5050E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8305756129 CONV.: -9.3111E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8321242679 CONV.: -2.8614E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8341957750 CONV.: 1.8891E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8342783438 CONV.: 1.8640E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8355121132 CONV.: 1.5075E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8396166999 CONV.: 2.9824E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8406542894 CONV.: -5.8340E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8406849246 CONV.: 1.6490E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8407021589 CONV.: -4.6394E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8406992197 CONV.: 1.7884E-05 + ITER: 12 CCSD CORR. ENERGY: -0.8407014316 CONV.: -4.1910E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8407011548 CONV.: -1.5573E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8407012538 CONV.: -6.3795E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8407013318 CONV.: -3.1790E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8407013481 CONV.: -1.1950E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8407013560 CONV.: -3.2008E-08 + ITER: 18 CCSD CORR. ENERGY: -0.8407013561 CONV.: -3.2008E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8074718221 + CCSD CORRELATION ENERGY: -0.8407013561 + + T1 DIAGNOSTIC = 0.01152755 + NORM OF THE T1 VECTOR= 0.06313901 + NORM OF THE T2 VECTOR= 0.51688161 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.023904 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.019202 FOR I= 20 -> A= 43 + T1 AMPLITUDE IS -0.018876 FOR I= 20 -> A= 22 + T1 AMPLITUDE IS 0.017632 FOR I= 21 -> A= 23 + T1 AMPLITUDE IS -0.015244 FOR I= 17 -> A= 37 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.089796 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS -0.088799 FOR I,J= 20 20 -> A,B= 22 22 + T2 AMPLITUDE IS 0.050352 FOR I,J= 20 21 -> A,B= 23 22 + T2 AMPLITUDE IS -0.039766 FOR I,J= 17 20 -> A,B= 22 29 + T2 AMPLITUDE IS -0.038000 FOR I,J= 21 21 -> A,B= 22 22 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 82.16 TOTAL CPU TIME = 98.1 ( 1.6 MIN) + TOTAL WALL CLOCK TIME= 99.2 SECONDS, CPU UTILIZATION IS 98.90% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 15369464 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 12647272 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 22869352 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 12944272 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 13241272 WORDS. + MEMORY USAGE BY WDEX: 12647272 NEEDED, 39999897 AVAILABLE + MEMORY USAGE BY INTQUAT2: 16132072 NEEDED, 39999897 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 15368144 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 12942952 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 13239952 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 15368144 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 4167592 WORDS. + MEMORY USAGE BY RANK1: 5908672 NEEDED, 39999897 AVAILABLE + MEMORY USAGE BY T2HPT2: 15681600 NEEDED, 39999897 AVAILABLE + MEMORY USAGE BY T2PPT2: 13939200 NEEDED, 39999897 AVAILABLE + MEMORY USAGE BY T2HHT3: 8822625 NEEDED, 39999897 AVAILABLE + MEMORY USAGE BY T2WWT3: 17132072 NEEDED, 39999897 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.26136000 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -246.7151847072 + MBPT(2) ENERGY: -247.5226565293 CORR.E= -0.8074718221 + CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561 + CCSD[T] ENERGY: -247.5938457563 CORR.E= -0.8786610490 + CCSD(T) ENERGY: -247.5929169946 CORR.E= -0.8777322873 + R-CCSD[T] ENERGY: -247.5842095725 CORR.E= -0.8690248653 + R-CCSD(T) ENERGY: -247.5834864199 CORR.E= -0.8683017127 + CR-CCSD[T] ENERGY: -247.5813079083 CORR.E= -0.8661232011 + CR-CCSD(T) ENERGY: -247.5806342383 CORR.E= -0.8654495310 + + R-CCSD[T] DENOMINATOR 1.3402185661 + R-CCSD(T) DENOMINATOR 1.3416830741 + + CCSD(TQ),B ENERGY: -247.5932141222 CORR.E= -0.8780294149 + R1-CCSD(TQ),A ENERGY: -247.5827278301 CORR.E= -0.8675431229 + R1-CCSD(TQ),B ENERGY: -247.5827345106 CORR.E= -0.8675498034 + R2-CCSD(TQ),A ENERGY: -247.5832042324 CORR.E= -0.8680195252 + R2-CCSD(TQ),B ENERGY: -247.5830339582 CORR.E= -0.8678492510 + CR-CCSD(TQ),A ENERGY: -247.5832172062 CORR.E= -0.8680324990 + CR-CCSD(TQ),B ENERGY: -247.5830798484 CORR.E= -0.8678951412 + + CCSD(TQ),A DENOMINATOR 1.3869620583 + CCSD(TQ),B DENOMINATOR 1.3903246772 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -247.5830798484 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 1894.11 TOTAL CPU TIME = 1992.2 ( 33.2 MIN) + TOTAL WALL CLOCK TIME= 1996.3 SECONDS, CPU UTILIZATION IS 99.80% + 39555479 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:38:22 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 1907.731 + 84.456 = 1992.187 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-7.local were: +-rw-rw-r-- 1 scemama scemama 205109 Jul 26 16:05 /state/partition1/1174826/pyridine.dat +-rw-rw-r-- 1 scemama scemama 1103 Jul 26 16:05 /state/partition1/1174826/pyridine.F05 +-rw-rw-r-- 1 scemama scemama 129611520 Jul 26 16:05 /state/partition1/1174826/pyridine.F08 +-rw-rw-r-- 1 scemama scemama 44866840 Jul 26 16:05 /state/partition1/1174826/pyridine.F09 +-rw-rw-r-- 1 scemama scemama 2388560 Jul 26 16:38 /state/partition1/1174826/pyridine.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:25 /state/partition1/1174826/pyridine.F41 +-rw-rw-r-- 1 scemama scemama 61952 Jul 26 16:25 /state/partition1/1174826/pyridine.F42 +-rw-rw-r-- 1 scemama scemama 6272640000 Jul 26 16:37 /state/partition1/1174826/pyridine.F43 +-rw-rw-r-- 1 scemama scemama 253467200 Jul 26 16:25 /state/partition1/1174826/pyridine.F61 +-rw-rw-r-- 1 scemama scemama 7772160 Jul 26 16:06 /state/partition1/1174826/pyridine.F70 +-rw-rw-r-- 1 scemama scemama 139497600 Jul 26 16:06 /state/partition1/1174826/pyridine.F71 +-rw-rw-r-- 1 scemama scemama 1384751104 Jul 26 16:05 /state/partition1/1174826/pyridine.F72 +-rw-rw-r-- 1 scemama scemama 42240 Jul 26 16:07 /state/partition1/1174826/pyridine.F73 +-rw-rw-r-- 1 scemama scemama 97574400 Jul 26 16:07 /state/partition1/1174826/pyridine.F74 +-rw-rw-r-- 1 scemama scemama 7250862080 Jul 26 16:08 /state/partition1/1174826/pyridine.F75 +-rw-rw-r-- 1 scemama scemama 9504000 Jul 26 16:08 /state/partition1/1174826/pyridine.F76 +-rw-rw-r-- 1 scemama scemama 327106560 Jul 26 16:08 /state/partition1/1174826/pyridine.F77 +-rw-rw-r-- 1 scemama scemama 111513600 Jul 26 16:25 /state/partition1/1174826/pyridine.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:06 /state/partition1/1174826/pyridine.F85 +-rw-rw-r-- 1 scemama scemama 479756288 Jul 26 16:25 /state/partition1/1174826/pyridine.F86 diff --git a/output/CRCC/pyrimidine.inp b/output/CRCC/pyrimidine.inp new file mode 100644 index 0000000..9bd9b0c --- /dev/null +++ b/output/CRCC/pyrimidine.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 1.27806007 +C 6.0 0.00000000 0.00000000 -1.37803506 +C 6.0 0.00000000 1.18150751 -0.65019687 +C 6.0 0.00000000 -1.18150751 -0.65019687 +N 7.0 0.00000000 1.19707397 0.68591814 +N 7.0 0.00000000 -1.19707397 0.68591814 +H 1.0 0.00000000 0.00000000 2.35896752 +H 1.0 0.00000000 0.00000000 -2.45602226 +H 1.0 0.00000000 2.14395798 -1.14488415 +H 1.0 0.00000000 -2.14395798 -1.14488415 + $END diff --git a/output/CRCC/pyrimidine.out b/output/CRCC/pyrimidine.out new file mode 100644 index 0000000..caee95b --- /dev/null +++ b/output/CRCC/pyrimidine.out @@ -0,0 +1,3513 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-6.local +under operating system Linux at Mon Jul 26 16:05:15 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-6 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174827 +GAMESS supplementary output files will be written to /state/partition1/1174827 +Copying input file pyrimidine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyrimidine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:05:15 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 1.27806007 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.37803506 + INPUT CARD>C 6.0 0.00000000 1.18150751 -0.65019687 + INPUT CARD>C 6.0 0.00000000 -1.18150751 -0.65019687 + INPUT CARD>N 7.0 0.00000000 1.19707397 0.68591814 + INPUT CARD>N 7.0 0.00000000 -1.19707397 0.68591814 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.35896752 + INPUT CARD>H 1.0 0.00000000 0.00000000 -2.45602226 + INPUT CARD>H 1.0 0.00000000 2.14395798 -1.14488415 + INPUT CARD>H 1.0 0.00000000 -2.14395798 -1.14488415 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 2.4151833281 + C 6.0 0.0000000000 0.0000000000 -2.6041086649 + C 6.0 0.0000000000 2.2327254463 -1.2286939224 + C 6.0 0.0000000000 -2.2327254463 -1.2286939224 + N 7.0 0.0000000000 2.2621417903 1.2961973346 + N 7.0 0.0000000000 -2.2621417903 1.2961973346 + H 1.0 0.0000000000 0.0000000000 4.4578022267 + H 1.0 0.0000000000 0.0000000000 -4.6412090911 + H 1.0 0.0000000000 4.0514931114 -2.1635173312 + H 1.0 0.0000000000 -4.0514931114 -2.1635173312 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 2.6560951 * 2.2614453 * 2.2614453 * 1.3355217 * + 2 C 2.6560951 * 0.0000000 1.3876990 * 1.3876990 * 2.3859776 * + 3 C 2.2614453 * 1.3876990 * 0.0000000 2.3630150 * 1.3362057 * + 4 C 2.2614453 * 1.3876990 * 2.3630150 * 0.0000000 2.7281593 * + 5 N 1.3355217 * 2.3859776 * 1.3362057 * 2.7281593 * 0.0000000 + 6 N 1.3355217 * 2.3859776 * 2.7281593 * 1.3362057 * 2.3941479 * + 7 H 1.0809075 * 3.7370026 3.2328053 3.2328053 2.0572021 * + 8 H 3.7340823 1.0779872 * 2.1580003 * 2.1580003 * 3.3622575 + 9 H 3.2353075 2.1565981 * 1.0821397 * 3.3620583 2.0611711 * + 10 H 3.2353075 2.1565981 * 3.3620583 1.0821397 * 3.8097679 + + 6 N 7 H 8 H 9 H 10 H + + 1 C 1.3355217 * 1.0809075 * 3.7340823 3.2353075 3.2353075 + 2 C 2.3859776 * 3.7370026 1.0779872 * 2.1565981 * 2.1565981 * + 3 C 2.7281593 * 3.2328053 2.1580003 * 1.0821397 * 3.3620583 + 4 C 1.3362057 * 3.2328053 2.1580003 * 3.3620583 1.0821397 * + 5 N 2.3941479 * 2.0572021 * 3.3622575 2.0611711 * 3.8097679 + 6 N 0.0000000 2.0572021 * 3.3622575 3.8097679 2.0611711 * + 7 H 2.0572021 * 0.0000000 4.8149898 4.1077405 4.1077405 + 8 H 3.3622575 4.8149898 0.0000000 2.5130935 * 2.5130935 * + 9 H 3.8097679 4.1077405 2.5130935 * 0.0000000 4.2879160 + 10 H 2.0611711 * 4.1077405 2.5130935 * 4.2879160 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 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3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 209.2515554716 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 104 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 100016 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1843 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2681 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3724 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7078 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12071 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13585 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6878 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1170 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11467 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 247 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13105 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11333 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7505 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5932 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6403 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =10739 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 2128 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =11328 + II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC =13040 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 4425 + II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14650 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 3737 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 8960 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 60 + II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =11311 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 2012 + II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =13935 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 1916 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 7433 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 8148 + II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC =12536 + II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =14572 + II,JST,KST,LST = 40 1 1 1 NREC = 353 INTLOC = 9403 + II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 2175 + II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC = 8502 + II,JST,KST,LST = 43 1 1 1 NREC = 424 INTLOC = 4010 + II,JST,KST,LST = 44 1 1 1 NREC = 441 INTLOC =11268 + II,JST,KST,LST = 45 1 1 1 NREC = 461 INTLOC = 3828 + II,JST,KST,LST = 46 1 1 1 NREC = 509 INTLOC = 8769 + II,JST,KST,LST = 47 1 1 1 NREC = 529 INTLOC = 1783 + II,JST,KST,LST = 48 1 1 1 NREC = 551 INTLOC = 7513 + SCHWARZ INEQUALITY TEST SKIPPED 26166 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053241 + 604 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.46 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.14% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 209.2515554716 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -261.9363463671 -261.9363463671 0.200742667 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -262.6466816178 -0.7103352508 0.093376901 0.062757098 0.000000000 0.000000000 + 3 2 0 -262.6991454953 -0.0524638775 0.035014629 0.026589071 0.000000000 0.000000000 + 4 3 0 -262.7130499476 -0.0139044523 0.008511225 0.004219334 0.000000000 0.000000000 + 5 4 0 -262.7135221589 -0.0004722113 0.004741997 0.003082983 0.000000000 0.000000000 + 6 5 0 -262.7136342830 -0.0001121241 0.001407857 0.000809068 0.000000000 0.000000000 + 7 6 0 -262.7136471044 -0.0000128214 0.001380531 0.000417081 0.000000000 0.000000000 + 8 7 0 -262.7136521317 -0.0000050273 0.000320160 0.000153639 0.000000000 0.000000000 + 9 8 0 -262.7136527527 -0.0000006210 0.000106498 0.000034999 0.000000000 0.000000000 + 10 9 0 -262.7136527984 -0.0000000457 0.000023610 0.000009062 0.000000000 0.000000000 + 11 10 0 -262.7136528012 -0.0000000028 0.000006437 0.000003881 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.76 TOTAL CPU TIME = 4.2 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 93.61% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00381 1.87157 + 2 C 1 S 0.68673 0.49515 + 3 C 1 S 0.33313 0.26566 + 4 C 1 X 0.47357 0.42971 + 5 C 1 Y 0.71552 0.63326 + 6 C 1 Z 0.74395 0.66003 + 7 C 1 X 0.35218 0.38965 + 8 C 1 Y 0.08020 0.27474 + 9 C 1 Z 0.17442 0.32478 + 10 C 1 XX 0.04301 0.08225 + 11 C 1 YY 0.02678 0.23167 + 12 C 1 ZZ 0.02757 0.21057 + 13 C 1 XY 0.00856 0.05846 + 14 C 1 XZ 0.04341 0.01296 + 15 C 1 YZ 0.00000 0.08845 + 16 C 2 S 2.00450 1.86568 + 17 C 2 S 0.65310 0.47629 + 18 C 2 S 0.48866 0.27230 + 19 C 2 X 0.56906 0.51288 + 20 C 2 Y 0.75194 0.66346 + 21 C 2 Z 0.72591 0.64064 + 22 C 2 X 0.48967 0.48889 + 23 C 2 Y 0.17618 0.29624 + 24 C 2 Z 0.24040 0.35755 + 25 C 2 XX 0.02022 0.08597 + 26 C 2 YY 0.01218 0.19014 + 27 C 2 ZZ 0.00965 0.19344 + 28 C 2 XY 0.00630 0.02356 + 29 C 2 XZ 0.02425 0.00980 + 30 C 2 YZ 0.00000 0.05992 + 31 C 3 S 2.00397 1.86918 + 32 C 3 S 0.68097 0.49011 + 33 C 3 S 0.37580 0.26805 + 34 C 3 X 0.46693 0.41796 + 35 C 3 Y 0.75871 0.66561 + 36 C 3 Z 0.73120 0.64844 + 37 C 3 X 0.36209 0.40026 + 38 C 3 Y 0.15126 0.33506 + 39 C 3 Z 0.13838 0.27927 + 40 C 3 XX 0.03258 0.08363 + 41 C 3 YY 0.00873 0.18609 + 42 C 3 ZZ 0.00929 0.19817 + 43 C 3 XY 0.02113 0.01754 + 44 C 3 XZ 0.04528 0.04404 + 45 C 3 YZ 0.00000 0.11204 + 46 C 4 S 2.00397 1.86918 + 47 C 4 S 0.68097 0.49011 + 48 C 4 S 0.37580 0.26805 + 49 C 4 X 0.46693 0.41796 + 50 C 4 Y 0.75871 0.66561 + 51 C 4 Z 0.73120 0.64844 + 52 C 4 X 0.36209 0.40026 + 53 C 4 Y 0.15126 0.33506 + 54 C 4 Z 0.13838 0.27927 + 55 C 4 XX 0.03258 0.08363 + 56 C 4 YY 0.00873 0.18609 + 57 C 4 ZZ 0.00929 0.19817 + 58 C 4 XY 0.02113 0.01754 + 59 C 4 XZ 0.04528 0.04404 + 60 C 4 YZ 0.00000 0.11204 + 61 N 5 S 2.00375 1.89493 + 62 N 5 S 0.77258 0.56550 + 63 N 5 S 0.78315 0.39216 + 64 N 5 X 0.61668 0.56394 + 65 N 5 Y 0.89011 0.82599 + 66 N 5 Z 0.79409 0.72979 + 67 N 5 X 0.53306 0.54304 + 68 N 5 Y 0.53652 0.54841 + 69 N 5 Z 0.38932 0.44575 + 70 N 5 XX 0.01515 0.14594 + 71 N 5 YY 0.00803 0.17843 + 72 N 5 ZZ 0.00671 0.19324 + 73 N 5 XY 0.00629 0.00858 + 74 N 5 XZ 0.00982 0.01165 + 75 N 5 YZ 0.00000 0.02449 + 76 N 6 S 2.00375 1.89493 + 77 N 6 S 0.77258 0.56550 + 78 N 6 S 0.78315 0.39216 + 79 N 6 X 0.61668 0.56394 + 80 N 6 Y 0.89011 0.82599 + 81 N 6 Z 0.79409 0.72979 + 82 N 6 X 0.53306 0.54304 + 83 N 6 Y 0.53652 0.54841 + 84 N 6 Z 0.38932 0.44575 + 85 N 6 XX 0.01515 0.14594 + 86 N 6 YY 0.00803 0.17843 + 87 N 6 ZZ 0.00671 0.19324 + 88 N 6 XY 0.00629 0.00858 + 89 N 6 XZ 0.00982 0.01165 + 90 N 6 YZ 0.00000 0.02449 + 91 H 7 S 0.76688 0.61618 + 92 H 7 S 0.14861 0.23672 + 93 H 7 X 0.00416 0.01361 + 94 H 7 Y 0.00220 0.00938 + 95 H 7 Z 0.02380 0.04576 + 96 H 8 S 0.75706 0.59768 + 97 H 8 S 0.17660 0.24150 + 98 H 8 X 0.00615 0.01963 + 99 H 8 Y 0.00359 0.01529 + 100 H 8 Z 0.02287 0.04195 + 101 H 9 S 0.76336 0.60573 + 102 H 9 S 0.15568 0.23657 + 103 H 9 X 0.00438 0.01341 + 104 H 9 Y 0.01979 0.03821 + 105 H 9 Z 0.00683 0.01712 + 106 H 10 S 0.76336 0.60573 + 107 H 10 S 0.15568 0.23657 + 108 H 10 X 0.00438 0.01341 + 109 H 10 Y 0.01979 0.03821 + 110 H 10 Z 0.00683 0.01712 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.4239820 + 2 -0.0241816 4.9384519 + 3 -0.1043077 0.5201888 4.4950406 + 4 -0.1043077 0.5201888 -0.0530701 4.4950406 + 5 0.5427492 -0.0500699 0.5418414 -0.0245896 6.4668823 + 6 0.5427492 -0.0500699 -0.0245896 0.5418414 -0.0636046 + 7 0.4293707 0.0006578 0.0023676 0.0023676 -0.0291741 + 8 0.0001340 0.4172322 -0.0301690 -0.0301690 0.0041057 + 9 0.0033300 -0.0501807 0.4345008 0.0045122 -0.0223511 + 10 0.0033300 -0.0501807 0.0045122 0.4345008 -0.0005459 + + 6 7 8 9 10 + + 6 6.4668823 + 7 -0.0291741 0.5697411 + 8 0.0041057 0.0000661 0.6124106 + 9 -0.0005459 -0.0002893 -0.0057249 0.5869093 + 10 -0.0223511 -0.0002893 -0.0057249 -0.0001165 0.5869093 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.712848 0.287152 6.028911 -0.028911 + 2 C 6.172037 -0.172037 6.136755 -0.136755 + 3 C 5.786315 0.213685 6.015452 -0.015452 + 4 C 5.786315 0.213685 6.015452 -0.015452 + 5 N 7.365243 -0.365243 7.071839 -0.071839 + 6 N 7.365243 -0.365243 7.071839 -0.071839 + 7 H 0.945644 0.054356 0.921647 0.078353 + 8 H 0.966266 0.033734 0.916043 0.083957 + 9 H 0.950044 0.049956 0.911030 0.088970 + 10 H 0.950044 0.049956 0.911030 0.088970 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.02 2.54 0.15 0.00 0.00 0.00 0.00 5.71 + 2 C 3.15 2.95 0.07 0.00 0.00 0.00 0.00 6.17 + 3 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79 + 4 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79 + 5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.656 0.084 1 5 1.336 1.492 1 6 1.336 1.492 + 1 7 1.081 0.988 2 3 1.388 1.434 2 4 1.388 1.434 + 2 8 1.078 0.979 3 5 1.336 1.491 3 6 2.728 0.066 + 3 9 1.082 0.992 4 5 2.728 0.066 4 6 1.336 1.491 + 4 10 1.082 0.992 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.044 4.044 -0.000 + 2 C 3.932 3.932 0.000 + 3 C 3.981 3.981 -0.000 + 4 C 3.981 3.981 0.000 + 5 N 3.073 3.073 0.000 + 6 N 3.073 3.073 -0.000 + 7 H 0.996 0.996 0.000 + 8 H 0.991 0.991 0.000 + 9 H 0.988 0.988 0.000 + 10 H 0.988 0.988 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -2.296721 2.296721 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.22% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 104 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF ATOMIC ORBITALS = 110 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -322.0598532835 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 65932622 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 33026672 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.81 SECONDS. + PASS # 2 TOOK 3.57 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.52 TOTAL CPU TIME = 10.8 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 95.83% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. + 3056615 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2174 [IJ|KL] TYPE, 41037 [AJ|KL] TYPE, + 112082 [AB|IJ] TYPE, 205593 [IA|BJ] TYPE, + 1129791 [AB|CI] TYPE, 1565938 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.71 TOTAL CPU TIME = 12.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 96.30% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8268088729 CONV.: 1.5938E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8468399690 CONV.: -8.7607E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8480218272 CONV.: -2.7018E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8500192580 CONV.: 2.1126E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8500888317 CONV.: 2.0939E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8508866629 CONV.: 1.9217E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8553854932 CONV.: 7.1112E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8579494507 CONV.: 6.6562E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8579419195 CONV.: -1.7397E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8579744090 CONV.: -3.5022E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8579719255 CONV.: -1.7620E-05 + ITER: 12 CCSD CORR. ENERGY: -0.8579761853 CONV.: 7.7073E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8579759519 CONV.: -1.4665E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8579761294 CONV.: -6.6263E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8579762138 CONV.: -5.6875E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8579762564 CONV.: 1.5801E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8579762731 CONV.: -2.9329E-08 + ITER: 18 CCSD CORR. ENERGY: -0.8579762745 CONV.: -2.9329E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8300574836 + CCSD CORRELATION ENERGY: -0.8579762745 + + T1 DIAGNOSTIC = 0.01428735 + NORM OF THE T1 VECTOR= 0.07825503 + NORM OF THE T2 VECTOR= 0.51211341 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.035538 FOR I= 19 -> A= 22 + T1 AMPLITUDE IS -0.034309 FOR I= 21 -> A= 23 + T1 AMPLITUDE IS 0.021662 FOR I= 21 -> A= 38 + T1 AMPLITUDE IS -0.019550 FOR I= 19 -> A= 40 + T1 AMPLITUDE IS -0.015870 FOR I= 19 -> A= 53 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.084560 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS -0.084217 FOR I,J= 19 19 -> A,B= 22 22 + T2 AMPLITUDE IS 0.052884 FOR I,J= 19 21 -> A,B= 23 22 + T2 AMPLITUDE IS -0.041036 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS -0.040255 FOR I,J= 17 19 -> A,B= 22 28 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 67.91 TOTAL CPU TIME = 80.4 ( 1.3 MIN) + TOTAL WALL CLOCK TIME= 81.2 SECONDS, CPU UTILIZATION IS 99.09% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS. + MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS. + MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -262.7136528014 + MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836 + CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745 + CCSD[T] ENERGY: -263.6111505052 CORR.E= -0.8974977037 + CCSD(T) ENERGY: -263.6098781612 CORR.E= -0.8962253597 + R-CCSD[T] ENERGY: -263.6011437775 CORR.E= -0.8874909761 + R-CCSD(T) ENERGY: -263.6001444137 CORR.E= -0.8864916123 + CR-CCSD[T] ENERGY: -263.5980410067 CORR.E= -0.8843882053 + CR-CCSD(T) ENERGY: -263.5971390054 CORR.E= -0.8834862040 + + R-CCSD[T] DENOMINATOR 1.3390421423 + R-CCSD(T) DENOMINATOR 1.3413512931 + + CCSD(TQ),B ENERGY: -263.6101607033 CORR.E= -0.8965079019 + R1-CCSD(TQ),A ENERGY: -263.5993553459 CORR.E= -0.8857025445 + R1-CCSD(TQ),B ENERGY: -263.5993805319 CORR.E= -0.8857277305 + R2-CCSD(TQ),A ENERGY: -263.5999432875 CORR.E= -0.8862904860 + R2-CCSD(TQ),B ENERGY: -263.5997605561 CORR.E= -0.8861077546 + CR-CCSD(TQ),A ENERGY: -263.5999591562 CORR.E= -0.8863063548 + CR-CCSD(TQ),B ENERGY: -263.5998076365 CORR.E= -0.8861548350 + + CCSD(TQ),A DENOMINATOR 1.3855259056 + CCSD(TQ),B DENOMINATOR 1.3884542617 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5998076365 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 1482.86 TOTAL CPU TIME = 1563.3 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1566.9 SECONDS, CPU UTILIZATION IS 99.77% + 39483401 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:31:22 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 1493.540 + 69.735 = 1563.276 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-6.local were: +-rw-rw-r-- 1 scemama scemama 187227 Jul 26 16:05 /state/partition1/1174827/pyrimidine.dat +-rw-rw-r-- 1 scemama scemama 1040 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F05 +-rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F08 +-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:31 /state/partition1/1174827/pyrimidine.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F41 +-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F42 +-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:30 /state/partition1/1174827/pyrimidine.F43 +-rw-rw-r-- 1 scemama scemama 200082400 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F61 +-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F70 +-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F71 +-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:05 /state/partition1/1174827/pyrimidine.F72 +-rw-rw-r-- 1 scemama scemama 39840 Jul 26 16:07 /state/partition1/1174827/pyrimidine.F73 +-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 16:07 /state/partition1/1174827/pyrimidine.F74 +-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F75 +-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F76 +-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 16:08 /state/partition1/1174827/pyrimidine.F77 +-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:06 /state/partition1/1174827/pyrimidine.F85 +-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:21 /state/partition1/1174827/pyrimidine.F86 diff --git a/output/CRCC/pyrrole.inp b/output/CRCC/pyrrole.inp new file mode 100644 index 0000000..beb6066 --- /dev/null +++ b/output/CRCC/pyrrole.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.12145687 0.33167012 +C 6.0 0.00000000 -1.12145687 0.33167012 +C 6.0 0.00000000 0.71210775 -0.98166028 +C 6.0 0.00000000 -0.71210775 -0.98166028 +N 7.0 0.00000000 0.00000000 1.11621673 +H 1.0 0.00000000 0.00000000 2.11807071 +H 1.0 0.00000000 2.10426476 0.76640842 +H 1.0 0.00000000 -2.10426476 0.76640842 +H 1.0 0.00000000 1.35853844 -1.84067536 +H 1.0 0.00000000 -1.35853844 -1.84067536 + $END diff --git a/output/CRCC/pyrrole.out b/output/CRCC/pyrrole.out new file mode 100644 index 0000000..035d3a8 --- /dev/null +++ b/output/CRCC/pyrrole.out @@ -0,0 +1,3061 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-8.local +under operating system Linux at Mon Jul 26 16:21:30 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-8 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174828 +GAMESS supplementary output files will be written to /state/partition1/1174828 +Copying input file pyrrole.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyrrole + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:21:31 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.12145687 0.33167012 + INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012 + INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028 + INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028 + INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071 + INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842 + INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842 + INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536 + INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.1192461913 0.6267656451 + C 6.0 0.0000000000 -2.1192461913 0.6267656451 + C 6.0 0.0000000000 1.3456885212 -1.8550689422 + C 6.0 0.0000000000 -1.3456885212 -1.8550689422 + N 7.0 0.0000000000 0.0000000000 2.1093437626 + H 1.0 0.0000000000 0.0000000000 4.0025732645 + H 1.0 0.0000000000 3.9764838020 1.4483019085 + H 1.0 0.0000000000 -3.9764838020 1.4483019085 + H 1.0 0.0000000000 2.5672653954 -3.4783720628 + H 1.0 0.0000000000 -2.5672653954 -3.4783720628 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 * + 2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 * + 3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 * + 4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 * + 5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000 + 6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 * + 7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 * + 8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 * + 9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494 + 10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494 + + 6 H 7 H 8 H 9 H 10 H + + 1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867 + 2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 * + 3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 * + 4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 * + 5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494 + 6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670 + 7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002 + 8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 * + 9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 * + 10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 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3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + H + + 43 S 131 13.0100000 0.033498726390 + 43 S 132 1.9620000 0.234800801174 + 43 S 133 0.4446000 0.813682957883 + + 44 S 134 0.1220000 1.000000000000 + + 45 P 135 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 45 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 161.2755876211 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 100 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 95 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 95 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 83620 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 100 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 95 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91431 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202 + II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511 + II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835 + II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197 + II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440 + II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551 + II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680 + II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210 + II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713 + II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236 + II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300 + II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083 + II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546 + II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382 + SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099 + 430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 96.22% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 161.2755876211 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1386 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000 + 3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000 + 4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000 + 5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000 + 6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000 + 7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000 + 8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000 + 9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000 + 10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000 + 11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 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0.000000 0.000000 0.538941 + 70 N 5 XX -0.263663 -0.887008 0.000000 0.000000 -0.486716 + 71 N 5 YY 0.660099 0.449560 0.000000 0.000000 -0.989089 + 72 N 5 ZZ -0.396436 0.437448 0.000000 0.000000 1.475805 + 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 75 N 5 YZ 0.000000 0.000000 1.308935 0.314964 0.000000 + 76 H 6 S 0.634567 -1.001004 0.000000 0.000000 -1.552589 + 77 H 6 S 0.334038 -0.145556 0.000000 0.000000 -0.209171 + 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 79 H 6 Y 0.000000 0.000000 -0.466409 -0.231247 0.000000 + 80 H 6 Z -0.540158 0.763843 0.000000 0.000000 0.964404 + 81 H 7 S 0.792153 -0.240104 0.267181 -0.980105 1.024731 + 82 H 7 S 0.134722 -0.088360 0.030162 -0.055550 0.234458 + 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 84 H 7 Y -0.769180 0.032480 -0.327138 0.560523 -0.522520 + 85 H 7 Z 0.031998 0.226958 0.217780 0.244948 -0.289911 + 86 H 8 S 0.792153 -0.240104 -0.267181 0.980105 1.024731 + 87 H 8 S 0.134722 -0.088360 -0.030162 0.055550 0.234458 + 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520 + 90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911 + 91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380 + 92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570 + 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915 + 95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966 + 96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380 + 97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570 + 98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915 + 100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.26 TOTAL CPU TIME = 3.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.83% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00393 1.86960 + 2 C 1 S 0.65859 0.47765 + 3 C 1 S 0.39317 0.27202 + 4 C 1 X 0.59041 0.54337 + 5 C 1 Y 0.67803 0.59937 + 6 C 1 Z 0.72567 0.64492 + 7 C 1 X 0.46333 0.48618 + 8 C 1 Y 0.11233 0.30751 + 9 C 1 Z 0.17153 0.28951 + 10 C 1 XX 0.02032 0.08428 + 11 C 1 YY 0.01214 0.19148 + 12 C 1 ZZ 0.01116 0.18402 + 13 C 1 XY 0.02210 0.02385 + 14 C 1 XZ 0.04209 0.05122 + 15 C 1 YZ 0.00000 0.08878 + 16 C 2 S 2.00393 1.86960 + 17 C 2 S 0.65859 0.47765 + 18 C 2 S 0.39317 0.27202 + 19 C 2 X 0.59041 0.54337 + 20 C 2 Y 0.67803 0.59937 + 21 C 2 Z 0.72567 0.64492 + 22 C 2 X 0.46333 0.48618 + 23 C 2 Y 0.11233 0.30751 + 24 C 2 Z 0.17153 0.28951 + 25 C 2 XX 0.02032 0.08428 + 26 C 2 YY 0.01214 0.19148 + 27 C 2 ZZ 0.01116 0.18402 + 28 C 2 XY 0.02210 0.02385 + 29 C 2 XZ 0.04209 0.05122 + 30 C 2 YZ 0.00000 0.08878 + 31 C 3 S 2.00437 1.86873 + 32 C 3 S 0.64835 0.47313 + 33 C 3 S 0.47404 0.27455 + 34 C 3 X 0.58220 0.52794 + 35 C 3 Y 0.71745 0.63563 + 36 C 3 Z 0.72463 0.64014 + 37 C 3 X 0.48883 0.50156 + 38 C 3 Y 0.19706 0.32090 + 39 C 3 Z 0.17389 0.33044 + 40 C 3 XX 0.01854 0.08509 + 41 C 3 YY 0.01002 0.17991 + 42 C 3 ZZ 0.01255 0.19175 + 43 C 3 XY 0.01123 0.02928 + 44 C 3 XZ 0.02512 0.02213 + 45 C 3 YZ 0.00000 0.07052 + 46 C 4 S 2.00437 1.86873 + 47 C 4 S 0.64835 0.47313 + 48 C 4 S 0.47404 0.27455 + 49 C 4 X 0.58220 0.52794 + 50 C 4 Y 0.71745 0.63563 + 51 C 4 Z 0.72463 0.64014 + 52 C 4 X 0.48883 0.50156 + 53 C 4 Y 0.19706 0.32090 + 54 C 4 Z 0.17389 0.33044 + 55 C 4 XX 0.01854 0.08509 + 56 C 4 YY 0.01002 0.17991 + 57 C 4 ZZ 0.01255 0.19175 + 58 C 4 XY 0.01123 0.02928 + 59 C 4 XZ 0.02512 0.02213 + 60 C 4 YZ 0.00000 0.07052 + 61 N 5 S 2.00374 1.88753 + 62 N 5 S 0.72498 0.51564 + 63 N 5 S 0.66479 0.31875 + 64 N 5 X 0.88857 0.83082 + 65 N 5 Y 0.77540 0.69104 + 66 N 5 Z 0.76790 0.67974 + 67 N 5 X 0.69065 0.63830 + 68 N 5 Y 0.37204 0.40666 + 69 N 5 Z 0.28653 0.42311 + 70 N 5 XX 0.01135 0.11184 + 71 N 5 YY 0.00580 0.16985 + 72 N 5 ZZ 0.01131 0.18275 + 73 N 5 XY 0.00258 0.02428 + 74 N 5 XZ 0.01289 0.00421 + 75 N 5 YZ 0.00000 0.02867 + 76 H 6 S 0.72873 0.56662 + 77 H 6 S 0.09727 0.18321 + 78 H 6 X 0.01475 0.04541 + 79 H 6 Y 0.00614 0.02249 + 80 H 6 Z 0.03764 0.06053 + 81 H 7 S 0.75726 0.59440 + 82 H 7 S 0.17587 0.24979 + 83 H 7 X 0.00723 0.02199 + 84 H 7 Y 0.02002 0.03787 + 85 H 7 Z 0.00623 0.01674 + 86 H 8 S 0.75726 0.59440 + 87 H 8 S 0.17587 0.24979 + 88 H 8 X 0.00723 0.02199 + 89 H 8 Y 0.02002 0.03787 + 90 H 8 Z 0.00623 0.01674 + 91 H 9 S 0.75883 0.59024 + 92 H 9 S 0.19669 0.25246 + 93 H 9 X 0.00704 0.02097 + 94 H 9 Y 0.01057 0.02391 + 95 H 9 Z 0.01568 0.03043 + 96 H 10 S 0.75883 0.59024 + 97 H 10 S 0.19669 0.25246 + 98 H 10 X 0.00704 0.02097 + 99 H 10 Y 0.01057 0.02391 + 100 H 10 Z 0.01568 0.03043 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.7438173 + 2 -0.1490897 4.7438173 + 3 0.5981569 -0.0972797 4.7452976 + 4 -0.0972797 0.5981569 0.5456268 4.7452976 + 5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926 + 6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630 + 7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032 + 8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032 + 9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011 + 10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011 + + 6 7 8 9 10 + + 6 0.5402537 + 7 -0.0041544 0.5961101 + 8 -0.0041544 -0.0001669 0.5961101 + 9 -0.0001681 -0.0025861 -0.0001007 0.6274954 + 10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.904787 0.095213 6.113767 -0.113767 + 2 C 5.904787 0.095213 6.113767 -0.113767 + 3 C 6.088291 -0.088291 6.151705 -0.151705 + 4 C 6.088291 -0.088291 6.151705 -0.151705 + 5 N 7.218512 -0.218512 6.913210 0.086790 + 6 H 0.884535 0.115465 0.878258 0.121742 + 7 H 0.966602 0.033398 0.920788 0.079212 + 8 H 0.966602 0.033398 0.920788 0.079212 + 9 H 0.988796 0.011204 0.918005 0.081995 + 10 H 0.988796 0.011204 0.918005 0.081995 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90 + 2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90 + 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22 + 6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194 + 1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194 + 2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994 + 4 10 1.075 0.994 5 6 1.002 0.973 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.854 3.854 0.000 + 2 C 3.854 3.854 0.000 + 3 C 3.975 3.975 0.000 + 4 C 3.975 3.975 -0.000 + 5 N 3.453 3.453 0.000 + 6 H 1.003 1.003 0.000 + 7 H 0.993 0.993 -0.000 + 8 H 0.993 0.993 0.000 + 9 H 0.994 0.994 0.000 + 10 H 0.994 0.994 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 1.979453 1.979453 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 92.15% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 95 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95 + TOTAL NUMBER OF MOLECULAR ORBITALS = 95 + TOTAL NUMBER OF ATOMIC ORBITALS = 100 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -251.7078847894 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 45560202 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 22835202 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 1.83 SECONDS. + PASS # 2 TOOK 2.29 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 4.21 TOTAL CPU TIME = 7.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 95.53% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 35639574 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS. + 2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE, + 73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE, + 785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 8.8 SECONDS, CPU UTILIZATION IS 96.14% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02 + ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03 + ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06 + ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07 + ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07 + ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08 + ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.6957219338 + CCSD CORRELATION ENERGY: -0.7257128282 + + T1 DIAGNOSTIC = 0.01090265 + NORM OF THE T1 VECTOR= 0.05559280 + NORM OF THE T2 VECTOR= 0.47354495 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35 + T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20 + T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20 + T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38 + T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20 + T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23 + T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20 + T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 36.86 TOTAL CPU TIME = 45.3 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 45.9 SECONDS, CPU UTILIZATION IS 98.67% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9023168 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7394464 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13329393 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7563633 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7732802 WORDS. + MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9022167 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7562632 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7731801 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9022167 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2461536 WORDS. + MEMORY USAGE BY RANK1: 3462536 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY T2HPT2: 9018009 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY T2PPT2: 8016008 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY T2HHT3: 5098566 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY T2WWT3: 10398466 NEEDED, 39999910 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.13026013 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -208.8286147000 + MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338 + CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282 + CCSD[T] ENERGY: -209.5842802107 CORR.E= -0.7556655107 + CCSD(T) ENERGY: -209.5835546200 CORR.E= -0.7549399199 + R-CCSD[T] ENERGY: -209.5776642284 CORR.E= -0.7490495283 + R-CCSD(T) ENERGY: -209.5770820626 CORR.E= -0.7484673625 + CR-CCSD[T] ENERGY: -209.5753343077 CORR.E= -0.7467196077 + CR-CCSD(T) ENERGY: -209.5747964783 CORR.E= -0.7461817782 + + R-CCSD[T] DENOMINATOR 1.2835011941 + R-CCSD(T) DENOMINATOR 1.2844513237 + + CCSD(TQ),B ENERGY: -209.5840448744 CORR.E= -0.7554301744 + R1-CCSD(TQ),A ENERGY: -209.5768727045 CORR.E= -0.7482580045 + R1-CCSD(TQ),B ENERGY: -209.5768771835 CORR.E= -0.7482624835 + R2-CCSD(TQ),A ENERGY: -209.5772338327 CORR.E= -0.7486191326 + R2-CCSD(TQ),B ENERGY: -209.5771293561 CORR.E= -0.7485146561 + CR-CCSD(TQ),A ENERGY: -209.5772279583 CORR.E= -0.7486132582 + CR-CCSD(TQ),B ENERGY: -209.5771493668 CORR.E= -0.7485346667 + + CCSD(TQ),A DENOMINATOR 1.3156981723 + CCSD(TQ),B DENOMINATOR 1.3178625477 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -209.5771493668 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 748.89 TOTAL CPU TIME = 794.2 ( 13.2 MIN) + TOTAL WALL CLOCK TIME= 806.6 SECONDS, CPU UTILIZATION IS 98.47% + 35639664 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:34:57 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 756.324 + 37.891 = 794.215 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-8.local were: +-rw-rw-r-- 1 scemama scemama 155799 Jul 26 16:21 /state/partition1/1174828/pyrrole.dat +-rw-rw-r-- 1 scemama scemama 1040 Jul 26 16:21 /state/partition1/1174828/pyrrole.F05 +-rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:21 /state/partition1/1174828/pyrrole.F08 +-rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:21 /state/partition1/1174828/pyrrole.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:34 /state/partition1/1174828/pyrrole.F10 +-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:29 /state/partition1/1174828/pyrrole.F41 +-rw-rw-r-- 1 scemama scemama 47432 Jul 26 16:29 /state/partition1/1174828/pyrrole.F42 +-rw-rw-r-- 1 scemama scemama 2709410704 Jul 26 16:34 /state/partition1/1174828/pyrrole.F43 +-rw-rw-r-- 1 scemama scemama 149419200 Jul 26 16:29 /state/partition1/1174828/pyrrole.F61 +-rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:22 /state/partition1/1174828/pyrrole.F70 +-rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:22 /state/partition1/1174828/pyrrole.F71 +-rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:21 /state/partition1/1174828/pyrrole.F72 +-rw-rw-r-- 1 scemama scemama 32032 Jul 26 16:22 /state/partition1/1174828/pyrrole.F73 +-rw-rw-r-- 1 scemama scemama 56112056 Jul 26 16:22 /state/partition1/1174828/pyrrole.F74 +-rw-rw-r-- 1 scemama scemama 3228601376 Jul 26 16:23 /state/partition1/1174828/pyrrole.F75 +-rw-rw-r-- 1 scemama scemama 5413408 Jul 26 16:23 /state/partition1/1174828/pyrrole.F76 +-rw-rw-r-- 1 scemama scemama 189917728 Jul 26 16:23 /state/partition1/1174828/pyrrole.F77 +-rw-rw-r-- 1 scemama scemama 64128064 Jul 26 16:29 /state/partition1/1174828/pyrrole.F79 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:22 /state/partition1/1174828/pyrrole.F85 +-rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:29 /state/partition1/1174828/pyrrole.F86 diff --git a/output/CRCC/tetrazine.inp b/output/CRCC/tetrazine.inp new file mode 100644 index 0000000..1554438 --- /dev/null +++ b/output/CRCC/tetrazine.inp @@ -0,0 +1,45 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 1.26054332 +C 6.0 0.00000000 0.00000000 -1.26054332 +N 7.0 1.19421138 0.00000000 0.66133002 +N 7.0 -1.19421138 0.00000000 0.66133002 +N 7.0 1.19421138 0.00000000 -0.66133002 +N 7.0 -1.19421138 0.00000000 -0.66133002 +H 1.0 0.00000000 0.00000000 2.33817427 +H 1.0 0.00000000 0.00000000 -2.33817427 + $END diff --git a/output/CRCC/tetrazine.out b/output/CRCC/tetrazine.out new file mode 100644 index 0000000..6f92620 --- /dev/null +++ b/output/CRCC/tetrazine.out @@ -0,0 +1,3039 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-3.local +under operating system Linux at Mon Jul 26 16:12:23 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-3 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174829 +GAMESS supplementary output files will be written to /state/partition1/1174829 +Copying input file tetrazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x tetrazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:12:24 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 1.26054332 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.26054332 + INPUT CARD>N 7.0 1.19421138 0.00000000 0.66133002 + INPUT CARD>N 7.0 -1.19421138 0.00000000 0.66133002 + INPUT CARD>N 7.0 1.19421138 0.00000000 -0.66133002 + INPUT CARD>N 7.0 -1.19421138 0.00000000 -0.66133002 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.33817427 + INPUT CARD>H 1.0 0.00000000 0.00000000 -2.33817427 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 2.3820814705 + C 6.0 0.0000000000 0.0000000000 -2.3820814705 + N 7.0 2.2567322796 0.0000000000 1.2497325253 + N 7.0 -2.2567322796 0.0000000000 1.2497325253 + N 7.0 2.2567322796 0.0000000000 -1.2497325253 + N 7.0 -2.2567322796 0.0000000000 -1.2497325253 + H 1.0 0.0000000000 0.0000000000 4.4185086818 + H 1.0 0.0000000000 0.0000000000 -4.4185086818 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 N 4 N 5 N + + 1 C 0.0000000 2.5210866 * 1.3361128 * 1.3361128 * 2.2626838 * + 2 C 2.5210866 * 0.0000000 2.2626838 * 2.2626838 * 1.3361128 * + 3 N 1.3361128 * 2.2626838 * 0.0000000 2.3884228 * 1.3226600 * + 4 N 1.3361128 * 2.2626838 * 2.3884228 * 0.0000000 2.7302002 * + 5 N 2.2626838 * 1.3361128 * 1.3226600 * 2.7302002 * 0.0000000 + 6 N 2.2626838 * 1.3361128 * 2.7302002 * 1.3226600 * 2.3884228 * + 7 H 1.0776310 * 3.5987176 2.0586276 * 2.0586276 * 3.2284930 + 8 H 3.5987176 1.0776310 * 3.2284930 3.2284930 2.0586276 * + + 6 N 7 H 8 H + + 1 C 2.2626838 * 1.0776310 * 3.5987176 + 2 C 1.3361128 * 3.5987176 1.0776310 * + 3 N 2.7302002 * 2.0586276 * 3.2284930 + 4 N 1.3226600 * 2.0586276 * 3.2284930 + 5 N 2.3884228 * 3.2284930 2.0586276 * + 6 N 0.0000000 3.2284930 2.0586276 * + 7 H 3.2284930 0.0000000 4.6763485 + 8 H 2.0586276 * 4.6763485 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + N + + 13 S 45 9046.0000000 0.000699617413 + 13 S 46 1357.0000000 0.005386054630 + 13 S 47 309.3000000 0.027391021189 + 13 S 48 87.7300000 0.103150591982 + 13 S 49 28.5600000 0.278570663317 + 13 S 50 10.2100000 0.448294849454 + 13 S 51 3.8380000 0.278085928395 + 13 S 52 0.7466000 0.015431561233 + + 14 S 53 9046.0000000 -0.000304990096 + 14 S 54 1357.0000000 -0.002408026379 + 14 S 55 309.3000000 -0.011944448725 + 14 S 56 87.7300000 -0.048925992909 + 14 S 57 28.5600000 -0.134472724725 + 14 S 58 10.2100000 -0.315112577700 + 14 S 59 3.8380000 -0.242857832550 + 14 S 60 0.7466000 1.094382206854 + + 15 S 61 0.2248000 1.000000000000 + + 16 P 62 13.5500000 0.058905676772 + 16 P 63 2.9170000 0.320461106714 + 16 P 64 0.7973000 0.753042061792 + + 17 P 65 0.2185000 1.000000000000 + + 18 D 66 0.8170000 1.000000000000 + + N + + 19 S 67 9046.0000000 0.000699617413 + 19 S 68 1357.0000000 0.005386054630 + 19 S 69 309.3000000 0.027391021189 + 19 S 70 87.7300000 0.103150591982 + 19 S 71 28.5600000 0.278570663317 + 19 S 72 10.2100000 0.448294849454 + 19 S 73 3.8380000 0.278085928395 + 19 S 74 0.7466000 0.015431561233 + + 20 S 75 9046.0000000 -0.000304990096 + 20 S 76 1357.0000000 -0.002408026379 + 20 S 77 309.3000000 -0.011944448725 + 20 S 78 87.7300000 -0.048925992909 + 20 S 79 28.5600000 -0.134472724725 + 20 S 80 10.2100000 -0.315112577700 + 20 S 81 3.8380000 -0.242857832550 + 20 S 82 0.7466000 1.094382206854 + + 21 S 83 0.2248000 1.000000000000 + + 22 P 84 13.5500000 0.058905676772 + 22 P 85 2.9170000 0.320461106714 + 22 P 86 0.7973000 0.753042061792 + + 23 P 87 0.2185000 1.000000000000 + + 24 D 88 0.8170000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 42 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 8 + THE NUCLEAR REPULSION ENERGY IS 212.8576898970 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 100 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 94 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 82984 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 100 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 94 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1851 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2692 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3736 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7104 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12101 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13644 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6929 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1216 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11513 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 285 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13147 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11363 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 6902 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5189 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5657 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9462 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 825 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC = 9090 + II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC = 8060 + II,JST,KST,LST = 27 1 1 1 NREC = 63 INTLOC =13210 + II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 7589 + II,JST,KST,LST = 29 1 1 1 NREC = 82 INTLOC = 6547 + II,JST,KST,LST = 30 1 1 1 NREC = 98 INTLOC = 6711 + II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 9182 + II,JST,KST,LST = 32 1 1 1 NREC = 144 INTLOC = 1242 + II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 5225 + II,JST,KST,LST = 34 1 1 1 NREC = 161 INTLOC = 1218 + II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC =12600 + II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12745 + II,JST,KST,LST = 37 1 1 1 NREC = 282 INTLOC = 6915 + II,JST,KST,LST = 38 1 1 1 NREC = 295 INTLOC = 8524 + II,JST,KST,LST = 39 1 1 1 NREC = 309 INTLOC = 9944 + II,JST,KST,LST = 40 1 1 1 NREC = 347 INTLOC = 363 + II,JST,KST,LST = 41 1 1 1 NREC = 361 INTLOC = 9465 + II,JST,KST,LST = 42 1 1 1 NREC = 378 INTLOC = 43 + SCHWARZ INEQUALITY TEST SKIPPED 9892 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6270027 + 419 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.76 TOTAL CPU TIME = 1.8 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 95.72% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 212.8576898970 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1533 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 107532 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -293.6800694852 -293.6800694852 0.159634232 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -294.5429454458 -0.8628759606 0.101419997 0.067635214 0.000000000 0.000000000 + 3 2 0 -294.6040871022 -0.0611416563 0.030828460 0.029784868 0.000000000 0.000000000 + 4 3 0 -294.6152571606 -0.0111700584 0.005866631 0.005291061 0.000000000 0.000000000 + 5 4 0 -294.6156869417 -0.0004297811 0.001828647 0.001869257 0.000000000 0.000000000 + 6 5 0 -294.6157403166 -0.0000533749 0.000438938 0.000386944 0.000000000 0.000000000 + 7 6 0 -294.6157429130 -0.0000025964 0.000156183 0.000075575 0.000000000 0.000000000 + 8 7 0 -294.6157430852 -0.0000001722 0.000043443 0.000018248 0.000000000 0.000000000 + 9 8 0 -294.6157430943 -0.0000000092 0.000011104 0.000003999 0.000000000 0.000000000 + 10 9 0 -294.6157430948 -0.0000000005 0.000002028 0.000001319 0.000000000 0.000000000 + 11 10 0 -294.6157430948 -0.0000000000 0.000000399 0.000000245 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.12 TOTAL CPU TIME = 2.9 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.27% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00357 1.87212 + 2 C 1 S 0.69386 0.49894 + 3 C 1 S 0.31939 0.27210 + 4 C 1 X 0.71086 0.63532 + 5 C 1 Y 0.51841 0.47188 + 6 C 1 Z 0.74891 0.66747 + 7 C 1 X 0.06432 0.27391 + 8 C 1 Y 0.37975 0.41107 + 9 C 1 Z 0.17843 0.32761 + 10 C 1 XX 0.03638 0.22657 + 11 C 1 YY 0.02501 0.08322 + 12 C 1 ZZ 0.01928 0.20715 + 13 C 1 XY 0.04106 0.04264 + 14 C 1 XZ 0.00895 0.08655 + 15 C 1 YZ 0.00000 0.01331 + 16 C 2 S 2.00357 1.87212 + 17 C 2 S 0.69386 0.49894 + 18 C 2 S 0.31939 0.27210 + 19 C 2 X 0.71086 0.63532 + 20 C 2 Y 0.51841 0.47188 + 21 C 2 Z 0.74891 0.66747 + 22 C 2 X 0.06432 0.27391 + 23 C 2 Y 0.37975 0.41107 + 24 C 2 Z 0.17843 0.32761 + 25 C 2 XX 0.03638 0.22657 + 26 C 2 YY 0.02501 0.08322 + 27 C 2 ZZ 0.01928 0.20715 + 28 C 2 XY 0.04106 0.04264 + 29 C 2 XZ 0.00895 0.08655 + 30 C 2 YZ 0.00000 0.01331 + 31 N 3 S 2.00329 1.89829 + 32 N 3 S 0.80720 0.59132 + 33 N 3 S 0.79819 0.40889 + 34 N 3 X 0.93105 0.86920 + 35 N 3 Y 0.54996 0.50326 + 36 N 3 Z 0.74865 0.68636 + 37 N 3 X 0.51506 0.54944 + 38 N 3 Y 0.46709 0.49282 + 39 N 3 Z 0.28502 0.39967 + 40 N 3 XX 0.02129 0.18317 + 41 N 3 YY 0.00882 0.15392 + 42 N 3 ZZ 0.00785 0.20113 + 43 N 3 XY 0.01511 0.00995 + 44 N 3 XZ 0.00953 0.03613 + 45 N 3 YZ 0.00000 0.01685 + 46 N 4 S 2.00329 1.89829 + 47 N 4 S 0.80720 0.59132 + 48 N 4 S 0.79819 0.40889 + 49 N 4 X 0.93105 0.86920 + 50 N 4 Y 0.54996 0.50326 + 51 N 4 Z 0.74865 0.68636 + 52 N 4 X 0.51506 0.54944 + 53 N 4 Y 0.46709 0.49282 + 54 N 4 Z 0.28502 0.39967 + 55 N 4 XX 0.02129 0.18317 + 56 N 4 YY 0.00882 0.15392 + 57 N 4 ZZ 0.00785 0.20113 + 58 N 4 XY 0.01511 0.00995 + 59 N 4 XZ 0.00953 0.03613 + 60 N 4 YZ 0.00000 0.01685 + 61 N 5 S 2.00329 1.89829 + 62 N 5 S 0.80720 0.59132 + 63 N 5 S 0.79819 0.40889 + 64 N 5 X 0.93105 0.86920 + 65 N 5 Y 0.54996 0.50326 + 66 N 5 Z 0.74865 0.68636 + 67 N 5 X 0.51506 0.54944 + 68 N 5 Y 0.46709 0.49282 + 69 N 5 Z 0.28502 0.39967 + 70 N 5 XX 0.02129 0.18317 + 71 N 5 YY 0.00882 0.15392 + 72 N 5 ZZ 0.00785 0.20113 + 73 N 5 XY 0.01511 0.00995 + 74 N 5 XZ 0.00953 0.03613 + 75 N 5 YZ 0.00000 0.01685 + 76 N 6 S 2.00329 1.89829 + 77 N 6 S 0.80720 0.59132 + 78 N 6 S 0.79819 0.40889 + 79 N 6 X 0.93105 0.86920 + 80 N 6 Y 0.54996 0.50326 + 81 N 6 Z 0.74865 0.68636 + 82 N 6 X 0.51506 0.54944 + 83 N 6 Y 0.46709 0.49282 + 84 N 6 Z 0.28502 0.39967 + 85 N 6 XX 0.02129 0.18317 + 86 N 6 YY 0.00882 0.15392 + 87 N 6 ZZ 0.00785 0.20113 + 88 N 6 XY 0.01511 0.00995 + 89 N 6 XZ 0.00953 0.03613 + 90 N 6 YZ 0.00000 0.01685 + 91 H 7 S 0.75790 0.60662 + 92 H 7 S 0.12568 0.23007 + 93 H 7 X 0.00256 0.00947 + 94 H 7 Y 0.00477 0.01533 + 95 H 7 Z 0.02474 0.04782 + 96 H 8 S 0.75790 0.60662 + 97 H 8 S 0.12568 0.23007 + 98 H 8 X 0.00256 0.00947 + 99 H 8 Y 0.00477 0.01533 + 100 H 8 Z 0.02474 0.04782 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.4691822 + 2 -0.0234854 4.4691822 + 3 0.5215605 -0.0825745 6.4615786 + 4 0.5215605 -0.0825745 -0.0487364 6.4615786 + 5 -0.0825745 0.5215605 0.3492633 -0.0111875 6.4615786 + 6 -0.0825745 0.5215605 -0.0111875 0.3492633 -0.0487364 + 7 0.4251086 -0.0006020 -0.0248273 -0.0248273 0.0030085 + 8 -0.0006020 0.4251086 0.0030085 0.0030085 -0.0248273 + + 6 7 8 + + 6 6.4615786 + 7 0.0030085 0.5347645 + 8 -0.0248273 0.0000212 0.5347645 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.748175 0.251825 6.089844 -0.089844 + 2 C 5.748175 0.251825 6.089844 -0.089844 + 3 N 7.168085 -0.168085 7.000420 -0.000420 + 4 N 7.168085 -0.168085 7.000420 -0.000420 + 5 N 7.168085 -0.168085 7.000420 -0.000420 + 6 N 7.168085 -0.168085 7.000420 -0.000420 + 7 H 0.915655 0.084345 0.909316 0.090684 + 8 H 0.915655 0.084345 0.909316 0.090684 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75 + 2 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75 + 3 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 4 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 5 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 6 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 7 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92 + 8 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.521 0.090 1 3 1.336 1.475 1 4 1.336 1.475 + 1 7 1.078 0.981 2 5 1.336 1.475 2 6 1.336 1.475 + 2 8 1.078 0.981 3 5 1.323 1.374 3 6 2.730 0.098 + 4 5 2.730 0.098 4 6 1.323 1.374 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.023 4.023 0.000 + 2 C 4.023 4.023 0.000 + 3 N 2.958 2.958 0.000 + 4 N 2.958 2.958 -0.000 + 5 N 2.958 2.958 0.000 + 6 N 2.958 2.958 -0.000 + 7 H 0.993 0.993 0.000 + 8 H 0.993 0.993 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.9 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.02% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 94 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF ATOMIC ORBITALS = 100 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -348.3440363550 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 44550202 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 44550202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 22330202 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 44 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 1.71 SECONDS. + PASS # 2 TOOK 2.16 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 992829 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.97 TOTAL CPU TIME = 6.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 96.10% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 28817258 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6254272 WORDS. + 992829 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1138 [IJ|KL] TYPE, 17928 [AJ|KL] TYPE, + 43316 [AB|IJ] TYPE, 79278 [IA|BJ] TYPE, + 382425 [AB|CI] TYPE, 468744 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.88 TOTAL CPU TIME = 7.8 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.41% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 11326211 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8721267309 CONV.: 2.5496E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8982635395 CONV.: -1.2789E-02 + ITER: 3 CCSD CORR. ENERGY: -0.8980133318 CONV.: -3.7722E-03 + ITER: 4 CCSD CORR. ENERGY: -0.9006026536 CONV.: 2.1932E-02 + ITER: 5 CCSD CORR. ENERGY: -0.9007426788 CONV.: 2.1572E-02 + ITER: 6 CCSD CORR. ENERGY: -0.9024340464 CONV.: 1.7113E-02 + ITER: 7 CCSD CORR. ENERGY: -0.9081073167 CONV.: 2.3001E-03 + ITER: 8 CCSD CORR. ENERGY: -0.9091200458 CONV.: 4.2159E-04 + ITER: 9 CCSD CORR. ENERGY: -0.9090880531 CONV.: 1.1930E-04 + ITER: 10 CCSD CORR. ENERGY: -0.9091035703 CONV.: 7.1688E-05 + ITER: 11 CCSD CORR. ENERGY: -0.9090995278 CONV.: 1.7840E-05 + ITER: 12 CCSD CORR. ENERGY: -0.9091015101 CONV.: -4.5364E-06 + ITER: 13 CCSD CORR. ENERGY: -0.9091009280 CONV.: 2.1757E-06 + ITER: 14 CCSD CORR. ENERGY: -0.9091009680 CONV.: -6.4572E-07 + ITER: 15 CCSD CORR. ENERGY: -0.9091008842 CONV.: 3.1665E-07 + ITER: 16 CCSD CORR. ENERGY: -0.9091009136 CONV.: -1.0511E-07 + ITER: 17 CCSD CORR. ENERGY: -0.9091009217 CONV.: 4.4808E-08 + ITER: 18 CCSD CORR. ENERGY: -0.9091009252 CONV.: 4.4808E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8959229380 + CCSD CORRELATION ENERGY: -0.9091009252 + + T1 DIAGNOSTIC = 0.01224811 + NORM OF THE T1 VECTOR= 0.06708568 + NORM OF THE T2 VECTOR= 0.52012465 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.027516 FOR I= 19 -> A= 45 + T1 AMPLITUDE IS -0.019864 FOR I= 20 -> A= 34 + T1 AMPLITUDE IS 0.017489 FOR I= 21 -> A= 32 + T1 AMPLITUDE IS -0.016810 FOR I= 16 -> A= 29 + T1 AMPLITUDE IS -0.015043 FOR I= 20 -> A= 53 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.099768 FOR I,J= 19 19 -> A,B= 22 22 + T2 AMPLITUDE IS -0.083737 FOR I,J= 20 20 -> A,B= 23 23 + T2 AMPLITUDE IS -0.061527 FOR I,J= 20 19 -> A,B= 22 23 + T2 AMPLITUDE IS -0.049201 FOR I,J= 20 20 -> A,B= 22 22 + T2 AMPLITUDE IS 0.046916 FOR I,J= 15 19 -> A,B= 22 26 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 42.26 TOTAL CPU TIME = 50.0 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 50.6 SECONDS, CPU UTILIZATION IS 98.95% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 9259904 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 7424392 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 13259647 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7670767 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7917142 WORDS. + MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 7669672 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 7916047 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 9258809 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2788162 WORDS. + MEMORY USAGE BY RANK1: 3986092 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY T2HPT2: 10791225 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY T2PPT2: 9592200 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY T2HHT3: 6105750 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY T2WWT3: 10822442 NEEDED, 39999912 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.17985375 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -294.6157430948 + MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380 + CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252 + CCSD[T] ENERGY: -295.5693130530 CORR.E= -0.9535699581 + CCSD(T) ENERGY: -295.5679912846 CORR.E= -0.9522481897 + R-CCSD[T] ENERGY: -295.5578922308 CORR.E= -0.9421491360 + R-CCSD(T) ENERGY: -295.5568707452 CORR.E= -0.9411276503 + CR-CCSD[T] ENERGY: -295.5543222037 CORR.E= -0.9385791089 + CR-CCSD(T) ENERGY: -295.5533583992 CORR.E= -0.9376153043 + + R-CCSD[T] DENOMINATOR 1.3455806495 + R-CCSD(T) DENOMINATOR 1.3472268670 + + CCSD(TQ),B ENERGY: -295.5686908730 CORR.E= -0.9529477782 + R1-CCSD(TQ),A ENERGY: -295.5562110279 CORR.E= -0.9404679331 + R1-CCSD(TQ),B ENERGY: -295.5562385916 CORR.E= -0.9404954968 + R2-CCSD(TQ),A ENERGY: -295.5570183181 CORR.E= -0.9412752232 + R2-CCSD(TQ),B ENERGY: -295.5567022411 CORR.E= -0.9409591463 + CR-CCSD(TQ),A ENERGY: -295.5570211657 CORR.E= -0.9412780709 + CR-CCSD(TQ),B ENERGY: -295.5567570668 CORR.E= -0.9410139720 + + CCSD(TQ),A DENOMINATOR 1.3943019052 + CCSD(TQ),B DENOMINATOR 1.3966380413 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -295.5567570668 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 834.57 TOTAL CPU TIME = 884.6 ( 14.7 MIN) + TOTAL WALL CLOCK TIME= 891.4 SECONDS, CPU UTILIZATION IS 99.23% + 28817346 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:27:16 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 842.383 + 42.242 = 884.626 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-3.local were: +-rw-rw-r-- 1 scemama scemama 153893 Jul 26 16:12 /state/partition1/1174829/tetrazine.dat +-rw-rw-r-- 1 scemama scemama 914 Jul 26 16:12 /state/partition1/1174829/tetrazine.F05 +-rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:12 /state/partition1/1174829/tetrazine.F08 +-rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:12 /state/partition1/1174829/tetrazine.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:27 /state/partition1/1174829/tetrazine.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F41 +-rw-rw-r-- 1 scemama scemama 42632 Jul 26 16:21 /state/partition1/1174829/tetrazine.F42 +-rw-rw-r-- 1 scemama scemama 4316490000 Jul 26 16:26 /state/partition1/1174829/tetrazine.F43 +-rw-rw-r-- 1 scemama scemama 59651200 Jul 26 16:21 /state/partition1/1174829/tetrazine.F61 +-rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:13 /state/partition1/1174829/tetrazine.F70 +-rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:13 /state/partition1/1174829/tetrazine.F71 +-rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:12 /state/partition1/1174829/tetrazine.F72 +-rw-rw-r-- 1 scemama scemama 35040 Jul 26 16:13 /state/partition1/1174829/tetrazine.F73 +-rw-rw-r-- 1 scemama scemama 67145400 Jul 26 16:13 /state/partition1/1174829/tetrazine.F74 +-rw-rw-r-- 1 scemama scemama 4139140880 Jul 26 16:14 /state/partition1/1174829/tetrazine.F75 +-rw-rw-r-- 1 scemama scemama 7884000 Jul 26 16:14 /state/partition1/1174829/tetrazine.F76 +-rw-rw-r-- 1 scemama scemama 186728160 Jul 26 16:14 /state/partition1/1174829/tetrazine.F77 +-rw-rw-r-- 1 scemama scemama 76737600 Jul 26 16:21 /state/partition1/1174829/tetrazine.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:13 /state/partition1/1174829/tetrazine.F85 +-rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:21 /state/partition1/1174829/tetrazine.F86 diff --git a/output/CRCC/thiophene.inp b/output/CRCC/thiophene.inp new file mode 100644 index 0000000..439a532 --- /dev/null +++ b/output/CRCC/thiophene.inp @@ -0,0 +1,274 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + 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0000000..3cb74da --- /dev/null +++ b/output/CRCC/thiophene.out @@ -0,0 +1,3072 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-5.local +under operating system Linux at Mon Jul 26 16:21:38 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-5 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174830 +GAMESS supplementary output files will be written to /state/partition1/1174830 +Copying input file thiophene.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x thiophene + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:21:38 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.23479556 -0.05216852 + INPUT CARD>S 9 + INPUT CARD>1 6.665000E+03 6.920000E-04 + INPUT CARD>2 1.000000E+03 5.329000E-03 + INPUT CARD>3 2.280000E+02 2.707700E-02 + INPUT CARD>4 6.471000E+01 1.017180E-01 + INPUT CARD>5 2.106000E+01 2.747400E-01 + INPUT CARD>6 7.495000E+00 4.485640E-01 + INPUT CARD>7 2.797000E+00 2.850740E-01 + INPUT CARD>8 5.215000E-01 1.520400E-02 + INPUT CARD>9 1.596000E-01 -3.191000E-03 + INPUT CARD>S 9 + INPUT CARD>1 6.665000E+03 -1.460000E-04 + INPUT CARD>2 1.000000E+03 -1.154000E-03 + INPUT CARD>3 2.280000E+02 -5.725000E-03 + INPUT CARD>4 6.471000E+01 -2.331200E-02 + INPUT CARD>5 2.106000E+01 -6.395500E-02 + INPUT CARD>6 7.495000E+00 -1.499810E-01 + 40000000 WORDS OF MEMORY AVAILABLE + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.3334252593 -0.0985842080 + C 6.0 0.0000000000 -2.3334252593 -0.0985842080 + C 6.0 0.0000000000 1.3437170835 -2.4829770779 + C 6.0 0.0000000000 -1.3437170835 -2.4829770779 + S 16.0 0.0000000000 0.0000000000 2.1725067577 + H 1.0 0.0000000000 4.2902798510 0.4457729246 + H 1.0 0.0000000000 -4.2902798510 0.4457729246 + H 1.0 0.0000000000 2.4876003303 -4.1676836129 + H 1.0 0.0000000000 -2.4876003303 -4.1676836129 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 S + + 1 C 0.0000000 2.4695911 * 1.3661438 * 2.3191434 * 1.7230980 * + 2 C 2.4695911 * 0.0000000 2.3191434 * 1.3661438 * 1.7230980 * + 3 C 1.3661438 * 2.3191434 * 0.0000000 1.4221290 * 2.5641412 * + 4 C 2.3191434 * 1.3661438 * 1.4221290 * 0.0000000 2.5641412 * + 5 S 1.7230980 * 1.7230980 * 2.5641412 * 2.5641412 * 0.0000000 + 6 H 1.0748428 * 3.5169310 2.1984630 * 3.3601504 2.4473009 * + 7 H 3.5169310 1.0748428 * 3.3601504 2.1984630 * 2.4473009 * + 8 H 2.1548199 * 3.3384273 1.0775880 * 2.2147967 * 3.6040883 + 9 H 3.3384273 2.1548199 * 2.2147967 * 1.0775880 * 3.6040883 + + 6 H 7 H 8 H 9 H + + 1 C 1.0748428 * 3.5169310 2.1548199 * 3.3384273 + 2 C 3.5169310 1.0748428 * 3.3384273 2.1548199 * + 3 C 2.1984630 * 3.3601504 1.0775880 * 2.2147967 * + 4 C 3.3601504 2.1984630 * 2.2147967 * 1.0775880 * + 5 S 2.4473009 * 2.4473009 * 3.6040883 3.6040883 + 6 H 0.0000000 4.5406370 2.6210911 * 4.3387256 + 7 H 4.5406370 0.0000000 4.3387256 2.6210911 * + 8 H 2.6210911 * 4.3387256 0.0000000 2.6327630 * + 9 H 4.3387256 2.6210911 * 2.6327630 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000692000179 + 1 S 2 1000.0000000 0.005329001381 + 1 S 3 228.0000000 0.027077007014 + 1 S 4 64.7100000 0.101718026351 + 1 S 5 21.0600000 0.274740071173 + 1 S 6 7.4950000 0.448564116203 + 1 S 7 2.7970000 0.285074073850 + 1 S 8 0.5215000 0.015204003939 + 1 S 9 0.1596000 -0.003191000827 + + 2 S 10 6665.0000000 -0.000146000064 + 2 S 11 1000.0000000 -0.001154000508 + 2 S 12 228.0000000 -0.005725002519 + 2 S 13 64.7100000 -0.023312010255 + 2 S 14 21.0600000 -0.063955028135 + 2 S 15 7.4950000 -0.149981065979 + 2 S 16 2.7970000 -0.127262055984 + 2 S 17 0.5215000 0.544529239546 + 2 S 18 0.1596000 0.580496255368 + + 3 S 19 0.1596000 1.000000000000 + + 4 P 20 9.4390000 0.038109021271 + 4 P 21 2.0020000 0.209480116922 + 4 P 22 0.5456000 0.508557283852 + 4 P 23 0.1517000 0.468842261685 + + 5 P 24 0.1517000 1.000000000000 + + 6 D 25 0.5500000 1.000000000000 + + C + + 7 S 26 6665.0000000 0.000692000179 + 7 S 27 1000.0000000 0.005329001381 + 7 S 28 228.0000000 0.027077007014 + 7 S 29 64.7100000 0.101718026351 + 7 S 30 21.0600000 0.274740071173 + 7 S 31 7.4950000 0.448564116203 + 7 S 32 2.7970000 0.285074073850 + 7 S 33 0.5215000 0.015204003939 + 7 S 34 0.1596000 -0.003191000827 + + 8 S 35 6665.0000000 -0.000146000064 + 8 S 36 1000.0000000 -0.001154000508 + 8 S 37 228.0000000 -0.005725002519 + 8 S 38 64.7100000 -0.023312010255 + 8 S 39 21.0600000 -0.063955028135 + 8 S 40 7.4950000 -0.149981065979 + 8 S 41 2.7970000 -0.127262055984 + 8 S 42 0.5215000 0.544529239546 + 8 S 43 0.1596000 0.580496255368 + + 9 S 44 0.1596000 1.000000000000 + + 10 P 45 9.4390000 0.038109021271 + 10 P 46 2.0020000 0.209480116922 + 10 P 47 0.5456000 0.508557283852 + 10 P 48 0.1517000 0.468842261685 + + 11 P 49 0.1517000 1.000000000000 + + 12 D 50 0.5500000 1.000000000000 + + C + + 13 S 51 6665.0000000 0.000692000179 + 13 S 52 1000.0000000 0.005329001381 + 13 S 53 228.0000000 0.027077007014 + 13 S 54 64.7100000 0.101718026351 + 13 S 55 21.0600000 0.274740071173 + 13 S 56 7.4950000 0.448564116203 + 13 S 57 2.7970000 0.285074073850 + 13 S 58 0.5215000 0.015204003939 + 13 S 59 0.1596000 -0.003191000827 + + 14 S 60 6665.0000000 -0.000146000064 + 14 S 61 1000.0000000 -0.001154000508 + 14 S 62 228.0000000 -0.005725002519 + 14 S 63 64.7100000 -0.023312010255 + 14 S 64 21.0600000 -0.063955028135 + 14 S 65 7.4950000 -0.149981065979 + 14 S 66 2.7970000 -0.127262055984 + 14 S 67 0.5215000 0.544529239546 + 14 S 68 0.1596000 0.580496255368 + + 15 S 69 0.1596000 1.000000000000 + + 16 P 70 9.4390000 0.038109021271 + 16 P 71 2.0020000 0.209480116922 + 16 P 72 0.5456000 0.508557283852 + 16 P 73 0.1517000 0.468842261685 + + 17 P 74 0.1517000 1.000000000000 + + 18 D 75 0.5500000 1.000000000000 + + C + + 19 S 76 6665.0000000 0.000692000179 + 19 S 77 1000.0000000 0.005329001381 + 19 S 78 228.0000000 0.027077007014 + 19 S 79 64.7100000 0.101718026351 + 19 S 80 21.0600000 0.274740071173 + 19 S 81 7.4950000 0.448564116203 + 19 S 82 2.7970000 0.285074073850 + 19 S 83 0.5215000 0.015204003939 + 19 S 84 0.1596000 -0.003191000827 + + 20 S 85 6665.0000000 -0.000146000064 + 20 S 86 1000.0000000 -0.001154000508 + 20 S 87 228.0000000 -0.005725002519 + 20 S 88 64.7100000 -0.023312010255 + 20 S 89 21.0600000 -0.063955028135 + 20 S 90 7.4950000 -0.149981065979 + 20 S 91 2.7970000 -0.127262055984 + 20 S 92 0.5215000 0.544529239546 + 20 S 93 0.1596000 0.580496255368 + + 21 S 94 0.1596000 1.000000000000 + + 22 P 95 9.4390000 0.038109021271 + 22 P 96 2.0020000 0.209480116922 + 22 P 97 0.5456000 0.508557283852 + 22 P 98 0.1517000 0.468842261685 + + 23 P 99 0.1517000 1.000000000000 + + 24 D 100 0.5500000 1.000000000000 + + S + + 25 S 101 110800.0000000 0.000247634979 + 25 S 102 16610.0000000 0.001920259836 + 25 S 103 3781.0000000 0.009961919151 + 25 S 104 1071.0000000 0.040297496565 + 25 S 105 349.8000000 0.128603989037 + 25 S 106 126.3000000 0.303479974129 + 25 S 107 49.2600000 0.421431964074 + 25 S 108 20.1600000 0.230780980326 + 25 S 109 5.7200000 0.017897098474 + 25 S 110 2.1820000 -0.002975159746 + 25 S 111 0.4327000 0.000849521928 + 25 S 112 0.1570000 -0.000367935969 + + 26 S 113 110800.0000000 -0.000068703894 + 26 S 114 16610.0000000 -0.000527680954 + 26 S 115 3781.0000000 -0.002796709757 + 26 S 116 1071.0000000 -0.011265099021 + 26 S 117 349.8000000 -0.038883396621 + 26 S 118 126.3000000 -0.099502491353 + 26 S 119 49.2600000 -0.199739982642 + 26 S 120 20.1600000 -0.123359989280 + 26 S 121 5.7200000 0.513193955401 + 26 S 122 2.1820000 0.607119947239 + 26 S 123 0.4327000 0.039675296552 + 26 S 124 0.1570000 -0.009468639177 + + 27 S 125 110800.0000000 0.000019907703 + 27 S 126 16610.0000000 0.000153483022 + 27 S 127 3781.0000000 0.000809503117 + 27 S 128 1071.0000000 0.003289740477 + 27 S 129 349.8000000 0.011296701637 + 27 S 130 126.3000000 0.029638504294 + 27 S 131 49.2600000 0.059985108691 + 27 S 132 20.1600000 0.041324805988 + 27 S 133 5.7200000 -0.207474030061 + 27 S 134 2.1820000 -0.392889056926 + 27 S 135 0.4327000 0.632840091692 + 27 S 136 0.1570000 0.556924080693 + + 28 S 137 0.1570000 1.000000000000 + + 29 P 138 399.7000000 0.004475409178 + 29 P 139 94.1900000 0.034170793721 + 29 P 140 29.7500000 0.144249973493 + 29 P 141 10.7700000 0.353927934964 + 29 P 142 4.1190000 0.459084915641 + 29 P 143 1.6250000 0.206382962076 + 29 P 144 0.4726000 0.010214098123 + 29 P 145 0.1407000 -0.000060312189 + + 30 P 146 399.7000000 -0.001162510528 + 30 P 147 94.1900000 -0.008656643933 + 30 P 148 29.7500000 -0.039088617759 + 30 P 149 10.7700000 -0.093462542462 + 30 P 150 4.1190000 -0.147994067237 + 30 P 151 1.6250000 0.030190413716 + 30 P 152 0.4726000 0.561573255135 + 30 P 153 0.1407000 0.534776242961 + + 31 P 154 0.1407000 1.000000000000 + + 32 D 155 0.4790000 1.000000000000 + + H + + 33 S 156 13.0100000 0.019684989991 + 33 S 157 1.9620000 0.137976929844 + 33 S 158 0.4446000 0.478147756880 + 33 S 159 0.1220000 0.501239745139 + + 34 S 160 0.1220000 1.000000000000 + + 35 P 161 0.7270000 1.000000000000 + + H + + 36 S 162 13.0100000 0.019684989991 + 36 S 163 1.9620000 0.137976929844 + 36 S 164 0.4446000 0.478147756880 + 36 S 165 0.1220000 0.501239745139 + + 37 S 166 0.1220000 1.000000000000 + + 38 P 167 0.7270000 1.000000000000 + + H + + 39 S 168 13.0100000 0.019684989991 + 39 S 169 1.9620000 0.137976929844 + 39 S 170 0.4446000 0.478147756880 + 39 S 171 0.1220000 0.501239745139 + + 40 S 172 0.1220000 1.000000000000 + + 41 P 173 0.7270000 1.000000000000 + + H + + 42 S 174 13.0100000 0.019684989991 + 42 S 175 1.9620000 0.137976929844 + 42 S 176 0.4446000 0.478147756880 + 42 S 177 0.1220000 0.501239745139 + + 43 S 178 0.1220000 1.000000000000 + + 44 P 179 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 44 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 99 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 44 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 22 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 202.7006654228 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 99 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 94 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 82467 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 99 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 94 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 22 ORBITALS ARE OCCUPIED ( 9 CORE ORBITALS). + 10=A 11=A 12=A 13=A 14=A 15=A 16=A + 17=A 18=A 19=A 20=A 21=A 22=A 23=A + 24=A 25=A 26=A 27=A 28=A 29=A 30=A + 31=A 32=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91386 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4950 INTEGRALS, T= 0.02 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1865 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2711 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3755 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7132 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12129 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7046 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 433 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11545 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8163 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6727 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7306 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12358 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4215 + II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 5 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2184 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 8496 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 3674 + II,JST,KST,LST = 29 1 1 1 NREC = 74 INTLOC = 2690 + II,JST,KST,LST = 30 1 1 1 NREC = 89 INTLOC = 776 + II,JST,KST,LST = 31 1 1 1 NREC = 106 INTLOC = 1946 + II,JST,KST,LST = 32 1 1 1 NREC = 125 INTLOC = 6941 + II,JST,KST,LST = 33 1 1 1 NREC = 171 INTLOC = 8203 + II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 314 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =13430 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =14715 + II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 5502 + II,JST,KST,LST = 38 1 1 1 NREC = 243 INTLOC = 3178 + II,JST,KST,LST = 39 1 1 1 NREC = 276 INTLOC = 6983 + II,JST,KST,LST = 40 1 1 1 NREC = 289 INTLOC =14891 + II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 729 + II,JST,KST,LST = 42 1 1 1 NREC = 342 INTLOC =11657 + II,JST,KST,LST = 43 1 1 1 NREC = 358 INTLOC =10426 + II,JST,KST,LST = 44 1 1 1 NREC = 375 INTLOC = 3101 + SCHWARZ INEQUALITY TEST SKIPPED 3529 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6291126 + 420 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 3.67 TOTAL CPU TIME = 3.7 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 99.20% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 202.7006654228 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1584 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 106329 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -550.6856360241 -550.6856360241 0.573753691 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -551.2678919559 -0.5822559318 0.359821109 0.052407161 0.000000000 0.000000000 + 3 2 0 -551.3078995460 -0.0400075901 0.107316411 0.031474774 0.000000000 0.000000000 + 4 3 0 -551.3197555320 -0.0118559860 0.042448240 0.005720362 0.000000000 0.000000000 + 5 4 0 -551.3207052229 -0.0009496910 0.012516746 0.003319094 0.000000000 0.000000000 + 6 5 0 -551.3209534027 -0.0002481798 0.008523518 0.001330832 0.000000000 0.000000000 + 7 6 0 -551.3209986568 -0.0000452541 0.003689623 0.000349009 0.000000000 0.000000000 + 8 7 0 -551.3210020592 -0.0000034024 0.000482495 0.000136893 0.000000000 0.000000000 + 9 8 0 -551.3210024140 -0.0000003548 0.000172048 0.000033793 0.000000000 0.000000000 + 10 9 0 -551.3210024402 -0.0000000262 0.000044970 0.000010944 0.000000000 0.000000000 + 11 10 0 -551.3210024427 -0.0000000025 0.000009918 0.000003360 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-0.577547 + 84 H 6 Z 0.263600 0.160217 -0.164481 -0.010262 + 85 H 7 S 1.699189 -0.671422 1.990718 -1.582362 + 86 H 7 S -0.402596 0.199077 -0.718361 0.650857 + 87 H 7 X 0.000000 0.000000 0.000000 0.000000 + 88 H 7 Y 0.833490 -0.408175 0.850970 -0.577547 + 89 H 7 Z -0.263600 -0.160217 -0.164481 0.010262 + 90 H 8 S -1.038309 0.450868 -1.617264 -2.572473 + 91 H 8 S 0.333241 -0.168206 0.589243 1.128066 + 92 H 8 X 0.000000 0.000000 0.000000 0.000000 + 93 H 8 Y 0.520528 0.418564 0.531279 0.512126 + 94 H 8 Z -0.350960 0.589696 -0.521822 -0.782633 + 95 H 9 S 1.038309 -0.450868 -1.617264 2.572473 + 96 H 9 S -0.333241 0.168206 0.589243 -1.128066 + 97 H 9 X 0.000000 0.000000 0.000000 0.000000 + 98 H 9 Y 0.520528 0.418564 -0.531279 0.512126 + 99 H 9 Z 0.350960 -0.589696 -0.521822 0.782633 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.31 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 96.35% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00292 1.94925 + 2 C 1 S 1.45208 0.50293 + 3 C 1 S -0.27360 0.21034 + 4 C 1 X 1.02643 0.74279 + 5 C 1 Y 1.14143 0.82481 + 6 C 1 Z 1.10897 0.77493 + 7 C 1 X 0.04211 0.30310 + 8 C 1 Y -0.21937 0.25243 + 9 C 1 Z -0.20441 0.20314 + 10 C 1 XX 0.01535 0.07767 + 11 C 1 YY 0.00790 0.20871 + 12 C 1 ZZ 0.00658 0.18755 + 13 C 1 XY 0.01760 0.01087 + 14 C 1 XZ 0.02827 0.03605 + 15 C 1 YZ 0.00000 0.08145 + 16 C 2 S 2.00292 1.94925 + 17 C 2 S 1.45208 0.50293 + 18 C 2 S -0.27360 0.21034 + 19 C 2 X 1.02643 0.74279 + 20 C 2 Y 1.14143 0.82481 + 21 C 2 Z 1.10897 0.77493 + 22 C 2 X 0.04211 0.30310 + 23 C 2 Y -0.21937 0.25243 + 24 C 2 Z -0.20441 0.20314 + 25 C 2 XX 0.01535 0.07767 + 26 C 2 YY 0.00790 0.20871 + 27 C 2 ZZ 0.00658 0.18755 + 28 C 2 XY 0.01760 0.01087 + 29 C 2 XZ 0.02827 0.03605 + 30 C 2 YZ 0.00000 0.08145 + 31 C 3 S 2.00322 1.94331 + 32 C 3 S 1.43000 0.48003 + 33 C 3 S -0.32247 0.19377 + 34 C 3 X 0.99677 0.70015 + 35 C 3 Y 1.14564 0.79275 + 36 C 3 Z 1.16476 0.82387 + 37 C 3 X 0.00361 0.27401 + 38 C 3 Y -0.22734 0.19535 + 39 C 3 Z -0.27242 0.22365 + 40 C 3 XX 0.01992 0.07165 + 41 C 3 YY 0.01073 0.19461 + 42 C 3 ZZ 0.01239 0.21065 + 43 C 3 XY 0.01141 0.02724 + 44 C 3 XZ 0.02795 0.02153 + 45 C 3 YZ 0.00000 0.08893 + 46 C 4 S 2.00322 1.94331 + 47 C 4 S 1.43000 0.48003 + 48 C 4 S -0.32247 0.19377 + 49 C 4 X 0.99677 0.70015 + 50 C 4 Y 1.14564 0.79275 + 51 C 4 Z 1.16476 0.82387 + 52 C 4 X 0.00361 0.27401 + 53 C 4 Y -0.22734 0.19535 + 54 C 4 Z -0.27242 0.22365 + 55 C 4 XX 0.01992 0.07165 + 56 C 4 YY 0.01073 0.19461 + 57 C 4 ZZ 0.01239 0.21065 + 58 C 4 XY 0.01141 0.02724 + 59 C 4 XZ 0.02795 0.02153 + 60 C 4 YZ 0.00000 0.08893 + 61 S 5 S 2.00005 1.99790 + 62 S 5 S 2.00663 1.90703 + 63 S 5 S 1.82458 0.74226 + 64 S 5 S -0.05622 0.36787 + 65 S 5 X 1.99981 1.99344 + 66 S 5 Y 2.00033 1.99043 + 67 S 5 Z 2.00000 1.99055 + 68 S 5 X 1.70974 1.19053 + 69 S 5 Y 1.17468 0.69598 + 70 S 5 Z 1.50268 0.98121 + 71 S 5 X -0.00894 0.46813 + 72 S 5 Y -0.26735 0.20125 + 73 S 5 Z -0.17045 0.34523 + 74 S 5 XX 0.01468 0.19689 + 75 S 5 YY 0.01776 0.20605 + 76 S 5 ZZ 0.02800 0.20948 + 77 S 5 XY 0.01151 0.03339 + 78 S 5 XZ 0.07094 0.01068 + 79 S 5 YZ 0.00000 0.08079 + 80 H 6 S 1.27083 0.59696 + 81 H 6 S -0.36202 0.11936 + 82 H 6 X 0.00671 0.01910 + 83 H 6 Y 0.02221 0.04655 + 84 H 6 Z 0.00505 0.01433 + 85 H 7 S 1.27083 0.59696 + 86 H 7 S -0.36202 0.11936 + 87 H 7 X 0.00671 0.01910 + 88 H 7 Y 0.02221 0.04655 + 89 H 7 Z 0.00505 0.01433 + 90 H 8 S 1.28198 0.59676 + 91 H 8 S -0.34335 0.12133 + 92 H 8 X 0.00632 0.01708 + 93 H 8 Y 0.00985 0.02280 + 94 H 8 Z 0.01676 0.03367 + 95 H 9 S 1.28198 0.59676 + 96 H 9 S -0.34335 0.12133 + 97 H 9 X 0.00632 0.01708 + 98 H 9 Y 0.00985 0.02280 + 99 H 9 Z 0.01676 0.03367 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.9741200 + 2 -0.1235138 4.9741200 + 3 0.5912470 -0.0684872 4.7049953 + 4 -0.0684872 0.5912470 0.5045724 4.7049953 + 5 0.3881844 0.3881844 -0.1108461 -0.1108461 15.3550714 + 6 0.4180495 0.0025334 -0.0148212 0.0039723 -0.0308147 + 7 0.0025334 0.4180495 0.0039723 -0.0148212 -0.0308147 + 8 -0.0356264 0.0057586 0.4275694 -0.0340166 0.0051568 + 9 0.0057586 -0.0356264 -0.0340166 0.4275694 0.0051568 + + 6 7 8 9 + + 6 0.5690278 + 7 -0.0000663 0.5690278 + 8 -0.0049830 -0.0001258 0.6120372 + 9 -0.0001258 -0.0049830 -0.0042093 0.6120372 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.152266 -0.152266 6.366017 -0.366017 + 2 C 6.152266 -0.152266 6.366017 -0.366017 + 3 C 6.004185 -0.004185 6.241497 -0.241497 + 4 C 6.004185 -0.004185 6.241497 -0.241497 + 5 S 15.858432 0.141568 15.609089 0.390911 + 6 H 0.942772 0.057228 0.796298 0.203702 + 7 H 0.942772 0.057228 0.796298 0.203702 + 8 H 0.971561 0.028439 0.791644 0.208356 + 9 H 0.971561 0.028439 0.791644 0.208356 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15 + 2 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15 + 3 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00 + 4 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00 + 5 S 5.78 9.94 0.14 0.00 0.00 0.00 0.00 15.86 + 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.470 0.071 1 3 1.366 1.664 1 5 1.723 1.178 + 1 6 1.075 0.978 2 4 1.366 1.664 2 5 1.723 1.178 + 2 7 1.075 0.978 3 4 1.422 1.258 3 8 1.078 0.985 + 4 9 1.078 0.985 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.894 3.894 0.000 + 2 C 3.894 3.894 -0.000 + 3 C 3.950 3.950 0.000 + 4 C 3.950 3.950 -0.000 + 5 S 2.446 2.446 -0.000 + 6 H 0.995 0.995 0.000 + 7 H 0.995 0.995 -0.000 + 8 H 0.990 0.990 0.000 + 9 H 0.990 0.990 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.718998 0.718998 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 95.82% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 94 + NUMBER OF OCCUPIED MOS = 22 + NUMBER OF FROZEN CORE MOS = 9 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 9 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF ATOMIC ORBITALS = 99 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -643.2318965761 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 41763455 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 599255 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 41763455 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 490050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 21181355 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 43 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 1.74 SECONDS. + PASS # 2 TOOK 2.13 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738381 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.97 TOTAL CPU TIME = 9.0 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 96.88% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. + 1738381 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE, + 63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE, + 640524 [AB|CI] TYPE, 894479 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.89 TOTAL CPU TIME = 9.9 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 97.06% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.6707660890 CONV.: 9.1034E-03 + ITER: 2 CCSD CORR. ENERGY: -0.6856683117 CONV.: -9.3355E-03 + ITER: 3 CCSD CORR. ENERGY: -0.6875942251 CONV.: -2.7331E-03 + ITER: 4 CCSD CORR. ENERGY: -0.6890032772 CONV.: 1.9312E-02 + ITER: 5 CCSD CORR. ENERGY: -0.6890499581 CONV.: 1.9138E-02 + ITER: 6 CCSD CORR. ENERGY: -0.6898571895 CONV.: 1.6287E-02 + ITER: 7 CCSD CORR. ENERGY: -0.6923531985 CONV.: -7.5135E-03 + ITER: 8 CCSD CORR. ENERGY: -0.6940923798 CONV.: -1.9958E-03 + ITER: 9 CCSD CORR. ENERGY: -0.6944266261 CONV.: -2.1832E-04 + ITER: 10 CCSD CORR. ENERGY: -0.6944536949 CONV.: -7.6247E-05 + ITER: 11 CCSD CORR. ENERGY: -0.6944529841 CONV.: -2.1220E-05 + ITER: 12 CCSD CORR. ENERGY: -0.6944558381 CONV.: 9.2745E-06 + ITER: 13 CCSD CORR. ENERGY: -0.6944550475 CONV.: -3.4462E-06 + ITER: 14 CCSD CORR. ENERGY: -0.6944552551 CONV.: -1.3817E-06 + ITER: 15 CCSD CORR. ENERGY: -0.6944552707 CONV.: -6.7783E-07 + ITER: 16 CCSD CORR. ENERGY: -0.6944553063 CONV.: -2.8313E-07 + ITER: 17 CCSD CORR. ENERGY: -0.6944553202 CONV.: -1.6694E-07 + ITER: 18 CCSD CORR. ENERGY: -0.6944553188 CONV.: -5.0783E-08 + ITER: 19 CCSD CORR. ENERGY: -0.6944553182 CONV.: -5.0783E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.6614876540 + CCSD CORRELATION ENERGY: -0.6944553182 + + T1 DIAGNOSTIC = 0.01255914 + NORM OF THE T1 VECTOR= 0.06403929 + NORM OF THE T2 VECTOR= 0.49078326 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.032263 FOR I= 21 -> A= 23 + T1 AMPLITUDE IS 0.024348 FOR I= 22 -> A= 41 + T1 AMPLITUDE IS -0.013996 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.012862 FOR I= 17 -> A= 30 + T1 AMPLITUDE IS 0.012656 FOR I= 22 -> A= 61 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.090904 FOR I,J= 22 22 -> A,B= 23 23 + T2 AMPLITUDE IS -0.049942 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS -0.046222 FOR I,J= 22 22 -> A,B= 26 26 + T2 AMPLITUDE IS 0.042151 FOR I,J= 21 22 -> A,B= 23 26 + T2 AMPLITUDE IS -0.041562 FOR I,J= 21 21 -> A,B= 26 26 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 31.47 TOTAL CPU TIME = 41.4 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 41.9 SECONDS, CPU UTILIZATION IS 98.66% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS. + MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS. + MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -551.3210024429 + MBPT(2) ENERGY: -551.9824900969 CORR.E= -0.6614876540 + CCSD ENERGY: -552.0154577610 CORR.E= -0.6944553182 + CCSD[T] ENERGY: -552.0466471061 CORR.E= -0.7256446632 + CCSD(T) ENERGY: -552.0458123011 CORR.E= -0.7248098582 + R-CCSD[T] ENERGY: -552.0393229199 CORR.E= -0.7183204770 + R-CCSD(T) ENERGY: -552.0386602703 CORR.E= -0.7176578274 + CR-CCSD[T] ENERGY: -552.0369110307 CORR.E= -0.7159085879 + CR-CCSD(T) ENERGY: -552.0362989736 CORR.E= -0.7152965307 + + R-CCSD[T] DENOMINATOR 1.3068986966 + R-CCSD(T) DENOMINATOR 1.3082438476 + + CCSD(TQ),B ENERGY: -552.0462260016 CORR.E= -0.7252235587 + R1-CCSD(TQ),A ENERGY: -552.0382928991 CORR.E= -0.7172904562 + R1-CCSD(TQ),B ENERGY: -552.0383031587 CORR.E= -0.7173007158 + R2-CCSD(TQ),A ENERGY: -552.0386771706 CORR.E= -0.7176747277 + R2-CCSD(TQ),B ENERGY: -552.0385749619 CORR.E= -0.7175725190 + CR-CCSD(TQ),A ENERGY: -552.0387322148 CORR.E= -0.7177297719 + CR-CCSD(TQ),B ENERGY: -552.0386585491 CORR.E= -0.7176561063 + + CCSD(TQ),A DENOMINATOR 1.3440602228 + CCSD(TQ),B DENOMINATOR 1.3468025854 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -552.0386585491 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 529.73 TOTAL CPU TIME = 571.1 ( 9.5 MIN) + TOTAL WALL CLOCK TIME= 572.5 SECONDS, CPU UTILIZATION IS 99.76% + 27277189 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:31:11 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 540.488 + 30.626 = 571.114 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-5.local were: +-rw-rw-r-- 1 scemama scemama 161136 Jul 26 16:21 /state/partition1/1174830/thiophene.dat +-rw-rw-r-- 1 scemama scemama 9430 Jul 26 16:21 /state/partition1/1174830/thiophene.F05 +-rw-rw-r-- 1 scemama scemama 75606720 Jul 26 16:21 /state/partition1/1174830/thiophene.F08 +-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:21 /state/partition1/1174830/thiophene.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:31 /state/partition1/1174830/thiophene.F10 +-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:27 /state/partition1/1174830/thiophene.F41 +-rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:27 /state/partition1/1174830/thiophene.F42 +-rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:30 /state/partition1/1174830/thiophene.F43 +-rw-rw-r-- 1 scemama scemama 113836800 Jul 26 16:27 /state/partition1/1174830/thiophene.F61 +-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:22 /state/partition1/1174830/thiophene.F70 +-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:22 /state/partition1/1174830/thiophene.F71 +-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:21 /state/partition1/1174830/thiophene.F72 +-rw-rw-r-- 1 scemama scemama 29952 Jul 26 16:22 /state/partition1/1174830/thiophene.F73 +-rw-rw-r-- 1 scemama scemama 49061376 Jul 26 16:22 /state/partition1/1174830/thiophene.F74 +-rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 16:22 /state/partition1/1174830/thiophene.F75 +-rw-rw-r-- 1 scemama scemama 5061888 Jul 26 16:22 /state/partition1/1174830/thiophene.F76 +-rw-rw-r-- 1 scemama scemama 155271168 Jul 26 16:22 /state/partition1/1174830/thiophene.F77 +-rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:27 /state/partition1/1174830/thiophene.F79 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:22 /state/partition1/1174830/thiophene.F85 +-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:27 /state/partition1/1174830/thiophene.F86 diff --git a/output/CRCC/triazine.inp b/output/CRCC/triazine.inp new file mode 100644 index 0000000..6a64929 --- /dev/null +++ b/output/CRCC/triazine.inp @@ -0,0 +1,46 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 -1.11875858 -0.64591557 +C 6.0 0.00000000 0.00000000 1.29183114 +C 6.0 0.00000000 1.11875858 -0.64591557 +N 7.0 0.00000000 -1.18866290 0.68627484 +N 7.0 0.00000000 1.18866290 0.68627484 +N 7.0 0.00000000 0.00000000 -1.37254969 +H 1.0 0.00000000 2.05477770 -1.18632646 +H 1.0 0.00000000 -2.05477770 -1.18632646 +H 1.0 0.00000000 0.00000000 2.37265291 + $END diff --git a/output/CRCC/triazine.out b/output/CRCC/triazine.out new file mode 100644 index 0000000..10dd647 --- /dev/null +++ b/output/CRCC/triazine.out @@ -0,0 +1,3270 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-4.local +under operating system Linux at Mon Jul 26 16:27:24 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-4 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174831 +GAMESS supplementary output files will be written to /state/partition1/1174831 +Copying input file triazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x triazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:27:24 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 -1.11875858 -0.64591557 + INPUT CARD>C 6.0 0.00000000 0.00000000 1.29183114 + INPUT CARD>C 6.0 0.00000000 1.11875858 -0.64591557 + INPUT CARD>N 7.0 0.00000000 -1.18866290 0.68627484 + INPUT CARD>N 7.0 0.00000000 1.18866290 0.68627484 + INPUT CARD>N 7.0 0.00000000 0.00000000 -1.37254969 + INPUT CARD>H 1.0 0.00000000 2.05477770 -1.18632646 + INPUT CARD>H 1.0 0.00000000 -2.05477770 -1.18632646 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.37265291 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 -2.1141471626 -1.2206034385 + C 6.0 0.0000000000 0.0000000000 2.4412068770 + C 6.0 0.0000000000 2.1141471626 -1.2206034385 + N 7.0 0.0000000000 -2.2462471728 1.2968713999 + N 7.0 0.0000000000 2.2462471728 1.2968713999 + N 7.0 0.0000000000 0.0000000000 -2.5937428186 + H 1.0 0.0000000000 3.8829668187 -2.2418319414 + H 1.0 0.0000000000 -3.8829668187 -2.2418319414 + H 1.0 0.0000000000 0.0000000000 4.4836638639 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 N 5 N + + 1 C 0.0000000 2.2375172 * 2.2375172 * 1.3340232 * 2.6643808 * + 2 C 2.2375172 * 0.0000000 2.2375172 * 1.3340232 * 1.3340232 * + 3 C 2.2375172 * 2.2375172 * 0.0000000 2.6643808 * 1.3340232 * + 4 N 1.3340232 * 1.3340232 * 2.6643808 * 0.0000000 2.3773258 * + 5 N 2.6643808 * 1.3340232 * 1.3340232 * 2.3773258 * 0.0000000 + 6 N 1.3340232 * 2.6643808 * 1.3340232 * 2.3773258 * 2.3773258 * + 7 H 3.2192199 3.2192199 1.0808218 * 3.7452026 2.0631991 * + 8 H 1.0808218 * 3.2192199 3.2192199 2.0631991 * 3.7452026 + 9 H 3.2192198 1.0808218 * 3.2192198 2.0631991 * 2.0631991 * + + 6 N 7 H 8 H 9 H + + 1 C 1.3340232 * 3.2192199 1.0808218 * 3.2192198 + 2 C 2.6643808 * 3.2192199 3.2192199 1.0808218 * + 3 C 1.3340232 * 1.0808218 * 3.2192199 3.2192198 + 4 N 2.3773258 * 3.7452026 2.0631991 * 2.0631991 * + 5 N 2.3773258 * 2.0631991 * 3.7452026 2.0631991 * + 6 N 0.0000000 2.0631991 * 2.0631991 * 3.7452026 + 7 H 2.0631991 * 0.0000000 4.1095554 4.1095554 + 8 H 2.0631991 * 4.1095554 0.0000000 4.1095554 + 9 H 3.7452026 4.1095554 4.1095554 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 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0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 45 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 212.1077418743 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 105 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 99 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 99 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 91317 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 105 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 99 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91431 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2363 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14801 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8475 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3052 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3725 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12076 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10828 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7596 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6707 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7976 + II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 845 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12089 + II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 6741 + II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 7438 + II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =13136 + II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 7637 + II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC = 8039 + II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC = 8682 + II,JST,KST,LST = 31 1 1 1 NREC = 138 INTLOC =14216 + II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC = 9439 + II,JST,KST,LST = 33 1 1 1 NREC = 154 INTLOC =14908 + II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =11788 + II,JST,KST,LST = 35 1 1 1 NREC = 189 INTLOC =13581 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 3484 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 1417 + II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 5834 + II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =11984 + II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC =14467 + II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 1495 + II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =13969 + II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 5333 + II,JST,KST,LST = 44 1 1 1 NREC = 444 INTLOC = 4499 + II,JST,KST,LST = 45 1 1 1 NREC = 463 INTLOC = 7669 + SCHWARZ INEQUALITY TEST SKIPPED 15863 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7620370 + 509 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.09 TOTAL CPU TIME = 2.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 98.15% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 212.1077418743 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1638 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 115197 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -277.7930925018 -277.7930925018 0.205854504 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -278.6324395680 -0.8393470662 0.114139289 0.061452321 0.000000000 0.000000000 + 3 2 0 -278.7003209169 -0.0678813489 0.037881759 0.038866182 0.000000000 0.000000000 + 4 3 0 -278.7167314757 -0.0164105588 0.006741733 0.004780280 0.000000000 0.000000000 + 5 4 0 -278.7172209291 -0.0004894533 0.003938812 0.001180722 0.000000000 0.000000000 + 6 5 0 -278.7172981232 -0.0000771941 0.001866807 0.000754071 0.000000000 0.000000000 + 7 6 0 -278.7173154295 -0.0000173063 0.001005957 0.000253234 0.000000000 0.000000000 + 8 7 0 -278.7173191505 -0.0000037210 0.000235385 0.000091576 0.000000000 0.000000000 + 9 8 0 -278.7173193872 -0.0000002367 0.000082106 0.000026301 0.000000000 0.000000000 + 10 9 0 -278.7173194029 -0.0000000157 0.000010899 0.000003656 0.000000000 0.000000000 + 11 10 0 -278.7173194035 -0.0000000006 0.000001617 0.000000857 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-0.000000 -0.082056 -0.141322 -0.072196 + 33 C 3 S -0.000000 -0.306711 -0.528239 -0.056748 + 34 C 3 X 0.000000 0.000000 0.000000 0.000000 + 35 C 3 Y 0.327217 0.331198 0.282327 -0.165920 + 36 C 3 Z 0.566756 0.097680 -0.330744 0.095794 + 37 C 3 X 0.000000 0.000000 0.000000 0.000000 + 38 C 3 Y 0.304814 0.449939 0.320898 -0.044254 + 39 C 3 Z 0.527953 0.195527 -0.449631 0.025550 + 40 C 3 XX 0.000000 0.043316 0.074602 -0.154074 + 41 C 3 YY -0.553805 0.611894 0.023449 -0.376097 + 42 C 3 ZZ 0.553805 -0.655209 -0.098051 0.530170 + 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 + 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 + 45 C 3 YZ -0.369204 -0.073944 -0.814283 0.906267 + 46 N 4 S 0.000000 0.155592 0.267971 -0.223492 + 47 N 4 S 0.000000 0.301377 0.519052 -0.495919 + 48 N 4 S -0.000001 -0.820533 -1.413178 -0.057721 + 49 N 4 X 0.000000 0.000000 0.000000 0.000000 + 50 N 4 Y -0.137213 -0.125266 0.238169 -0.112095 + 51 N 4 Z -0.237660 -0.382870 0.126791 0.064718 + 52 N 4 X 0.000000 0.000000 0.000000 0.000000 + 53 N 4 Y -0.411998 -0.168590 -0.049602 0.264093 + 54 N 4 Z -0.713602 -0.144100 0.168823 -0.152474 + 55 N 4 XX 0.000000 0.136267 0.234689 0.087546 + 56 N 4 YY -0.628243 -0.099491 0.331673 0.332478 + 57 N 4 ZZ 0.628243 -0.036777 -0.566362 -0.420024 + 58 N 4 XY 0.000000 0.000000 0.000000 0.000000 + 59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 + 60 N 4 YZ -0.418829 -0.519766 -0.559828 -0.752502 + 61 N 5 S -0.000000 0.154274 -0.268732 -0.223492 + 62 N 5 S -0.000000 0.298824 -0.520526 -0.495919 + 63 N 5 S 0.000001 -0.813581 1.417191 -0.057721 + 64 N 5 X 0.000000 0.000000 0.000000 0.000000 + 65 N 5 Y -0.137213 0.126434 0.237551 0.112095 + 66 N 5 Z 0.237660 -0.383488 -0.124909 0.064718 + 67 N 5 X 0.000000 0.000000 0.000000 0.000000 + 68 N 5 Y -0.411998 0.168345 -0.050429 -0.264093 + 69 N 5 Z 0.713602 -0.144928 -0.168113 -0.152474 + 70 N 5 XX -0.000000 0.135113 -0.235356 0.087546 + 71 N 5 YY 0.628243 -0.101119 -0.331180 0.332478 + 72 N 5 ZZ -0.628243 -0.033994 0.566535 -0.420024 + 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 + 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 + 75 N 5 YZ -0.418829 0.517010 -0.562375 0.752502 + 76 N 6 S 0.000000 -0.309866 0.000761 -0.223492 + 77 N 6 S 0.000000 -0.600201 0.001474 -0.495919 + 78 N 6 S -0.000000 1.634114 -0.004013 -0.057721 + 79 N 6 X 0.000000 0.000000 0.000000 0.000000 + 80 N 6 Y 0.274426 0.001120 0.455839 -0.000000 + 81 N 6 Z 0.000000 -0.165200 0.000406 -0.129436 + 82 N 6 X 0.000000 0.000000 0.000000 0.000000 + 83 N 6 Y 0.823996 0.000594 0.241778 0.000000 + 84 N 6 Z -0.000000 0.147280 -0.000362 0.304948 + 85 N 6 XX 0.000000 -0.271380 0.000667 0.087546 + 86 N 6 YY 0.000000 0.880813 -0.002163 -0.796275 + 87 N 6 ZZ -0.000000 -0.609432 0.001497 0.708729 + 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 + 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 + 90 N 6 YZ 0.837657 0.000827 0.336772 0.000000 + 91 H 7 S -0.000000 -0.298873 -0.514739 0.538754 + 92 H 7 S -0.000000 -0.115099 -0.198232 0.042247 + 93 H 7 X 0.000000 0.000000 0.000000 0.000000 + 94 H 7 Y 0.133805 -0.038181 0.410142 -0.277471 + 95 H 7 Z 0.231757 -0.455200 0.040306 0.160198 + 96 H 8 S 0.000000 -0.296341 0.516201 0.538754 + 97 H 8 S 0.000000 -0.114124 0.198795 0.042247 + 98 H 8 X 0.000000 0.000000 0.000000 0.000000 + 99 H 8 Y 0.133805 0.040195 0.409949 0.277471 + 100 H 8 Z -0.231757 -0.455393 -0.038070 0.160198 + 101 H 9 S 0.000000 0.595213 -0.001462 0.538754 + 102 H 9 S 0.000000 0.229223 -0.000563 0.042247 + 103 H 9 X 0.000000 0.000000 0.000000 0.000000 + 104 H 9 Y -0.267610 0.001174 0.477922 -0.000000 + 105 H 9 Z -0.000000 -0.387420 0.000952 -0.320396 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.38 TOTAL CPU TIME = 3.5 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 93.58% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00361 1.87152 + 2 C 1 S 0.69514 0.49826 + 3 C 1 S 0.34065 0.26658 + 4 C 1 X 0.44085 0.39679 + 5 C 1 Y 0.74635 0.65979 + 6 C 1 Z 0.73217 0.64925 + 7 C 1 X 0.32439 0.36649 + 8 C 1 Y 0.15508 0.31110 + 9 C 1 Z 0.10711 0.28568 + 10 C 1 XX 0.04095 0.08189 + 11 C 1 YY 0.01387 0.19893 + 12 C 1 ZZ 0.01451 0.20928 + 13 C 1 XY 0.02414 0.02612 + 14 C 1 XZ 0.05895 0.04951 + 15 C 1 YZ 0.00000 0.13103 + 16 C 2 S 2.00361 1.87132 + 17 C 2 S 0.69514 0.49821 + 18 C 2 S 0.34065 0.26646 + 19 C 2 X 0.44085 0.39679 + 20 C 2 Y 0.72508 0.64142 + 21 C 2 Z 0.75344 0.66714 + 22 C 2 X 0.32439 0.36649 + 23 C 2 Y 0.08312 0.27390 + 24 C 2 Z 0.17907 0.32311 + 25 C 2 XX 0.04375 0.08198 + 26 C 2 YY 0.02666 0.22990 + 27 C 2 ZZ 0.02895 0.21180 + 28 C 2 XY 0.00970 0.06121 + 29 C 2 XZ 0.04336 0.01442 + 30 C 2 YZ 0.00000 0.08759 + 31 C 3 S 2.00361 1.87152 + 32 C 3 S 0.69514 0.49826 + 33 C 3 S 0.34065 0.26658 + 34 C 3 X 0.44085 0.39679 + 35 C 3 Y 0.74635 0.65979 + 36 C 3 Z 0.73217 0.64925 + 37 C 3 X 0.32439 0.36649 + 38 C 3 Y 0.15508 0.31110 + 39 C 3 Z 0.10711 0.28568 + 40 C 3 XX 0.04095 0.08189 + 41 C 3 YY 0.01387 0.19893 + 42 C 3 ZZ 0.01451 0.20928 + 43 C 3 XY 0.02414 0.02612 + 44 C 3 XZ 0.05895 0.04951 + 45 C 3 YZ 0.00000 0.13103 + 46 N 4 S 2.00368 1.89472 + 47 N 4 S 0.77197 0.56626 + 48 N 4 S 0.78299 0.39474 + 49 N 4 X 0.63272 0.57964 + 50 N 4 Y 0.88939 0.82637 + 51 N 4 Z 0.78687 0.72280 + 52 N 4 X 0.54747 0.55166 + 53 N 4 Y 0.53829 0.55119 + 54 N 4 Z 0.36966 0.44131 + 55 N 4 XX 0.01491 0.14690 + 56 N 4 YY 0.00809 0.17837 + 57 N 4 ZZ 0.00682 0.19433 + 58 N 4 XY 0.00536 0.00819 + 59 N 4 XZ 0.01034 0.00989 + 60 N 4 YZ 0.00000 0.02484 + 61 N 5 S 2.00368 1.89472 + 62 N 5 S 0.77197 0.56626 + 63 N 5 S 0.78299 0.39474 + 64 N 5 X 0.63272 0.57964 + 65 N 5 Y 0.88939 0.82637 + 66 N 5 Z 0.78687 0.72280 + 67 N 5 X 0.54747 0.55166 + 68 N 5 Y 0.53829 0.55119 + 69 N 5 Z 0.36966 0.44131 + 70 N 5 XX 0.01491 0.14690 + 71 N 5 YY 0.00809 0.17837 + 72 N 5 ZZ 0.00682 0.19433 + 73 N 5 XY 0.00536 0.00819 + 74 N 5 XZ 0.01034 0.00989 + 75 N 5 YZ 0.00000 0.02484 + 76 N 6 S 2.00368 1.89352 + 77 N 6 S 0.77197 0.56346 + 78 N 6 S 0.78299 0.39327 + 79 N 6 X 0.63272 0.57964 + 80 N 6 Y 0.73561 0.65941 + 81 N 6 Z 0.94065 0.89142 + 82 N 6 X 0.54747 0.55166 + 83 N 6 Y 0.28535 0.38338 + 84 N 6 Z 0.62260 0.61455 + 85 N 6 XX 0.00566 0.14562 + 86 N 6 YY 0.00648 0.19130 + 87 N 6 ZZ 0.00463 0.16429 + 88 N 6 XY 0.00755 0.01073 + 89 N 6 XZ 0.02120 0.00734 + 90 N 6 YZ 0.00000 0.03985 + 91 H 7 S 0.76473 0.60826 + 92 H 7 S 0.13859 0.23244 + 93 H 7 X 0.00373 0.01172 + 94 H 7 Y 0.01878 0.03717 + 95 H 7 Z 0.00780 0.01849 + 96 H 8 S 0.76473 0.60826 + 97 H 8 S 0.13859 0.23244 + 98 H 8 X 0.00373 0.01172 + 99 H 8 Y 0.01878 0.03717 + 100 H 8 Z 0.00780 0.01849 + 101 H 9 S 0.76473 0.61460 + 102 H 9 S 0.13859 0.23290 + 103 H 9 X 0.00373 0.01172 + 104 H 9 Y 0.00232 0.00956 + 105 H 9 Z 0.02426 0.04702 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.3895773 + 2 -0.0892527 4.3895773 + 3 -0.0892527 -0.0892527 4.3895773 + 4 0.5327807 0.5327807 -0.0161991 6.5032351 + 5 -0.0161991 0.5327807 0.5327807 -0.0634639 6.5032351 + 6 0.5327807 -0.0161991 0.5327807 -0.0634638 -0.0634638 + 7 0.0031555 0.0031555 0.4310331 -0.0002491 -0.0284162 + 8 0.4310331 0.0031555 0.0031555 -0.0284162 -0.0002491 + 9 0.0031555 0.4310331 0.0031555 -0.0284162 -0.0284162 + + 6 7 8 9 + + 6 6.5032351 + 7 -0.0284162 0.5537783 + 8 -0.0284162 -0.0002037 0.5537783 + 9 -0.0002491 -0.0002037 -0.0002037 0.5537783 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.697778 0.302222 6.002217 -0.002217 + 2 C 5.697778 0.302222 5.991744 0.008256 + 3 C 5.697778 0.302222 6.002217 -0.002217 + 4 N 7.368588 -0.368588 7.091205 -0.091205 + 5 N 7.368588 -0.368588 7.091205 -0.091205 + 6 N 7.368588 -0.368588 7.089438 -0.089438 + 7 H 0.933633 0.066367 0.908081 0.091919 + 8 H 0.933633 0.066367 0.908081 0.091919 + 9 H 0.933634 0.066366 0.915812 0.084188 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 + 2 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 + 3 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 + 4 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 7 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + 8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + 9 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 4 1.334 1.487 1 5 2.664 0.068 1 6 1.334 1.487 + 1 8 1.081 0.988 2 4 1.334 1.487 2 5 1.334 1.487 + 2 6 2.664 0.068 2 9 1.081 0.988 3 4 2.664 0.068 + 3 5 1.334 1.487 3 6 1.334 1.487 3 7 1.081 0.988 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.047 4.047 -0.000 + 2 C 4.047 4.047 -0.000 + 3 C 4.047 4.047 0.000 + 4 N 3.034 3.034 0.000 + 5 N 3.034 3.034 -0.000 + 6 N 3.034 3.034 -0.000 + 7 H 0.995 0.995 0.000 + 8 H 0.995 0.995 -0.000 + 9 H 0.995 0.995 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.5 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 91.67% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CC(Q) + TOTAL NUMBER OF MOS = 99 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 99 + TOTAL NUMBER OF MOLECULAR ORBITALS = 99 + TOTAL NUMBER OF ATOMIC ORBITALS = 105 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -335.7971738208 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 54457562 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 54457562 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 27578612 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 47 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.42 SECONDS. + PASS # 2 TOOK 2.94 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4466636 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 5.48 TOTAL CPU TIME = 9.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.85% + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + CCSD[T] + CCSD(T) + R-CCSD[T] + R-CCSD(T) + CR-CCSD[T] + CR-CCSD(T) + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 37519608 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7622832 WORDS. + 4466636 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 3656 [IJ|KL] TYPE, 67329 [AJ|KL] TYPE, + 175551 [AB|IJ] TYPE, 322424 [IA|BJ] TYPE, + 1683268 [AB|CI] TYPE, 2214408 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.43 TOTAL CPU TIME = 10.4 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 96.22% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 13392126 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8410464215 CONV.: 1.5353E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8614132870 CONV.: -8.1608E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8623505926 CONV.: -2.0590E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8641951024 CONV.: -2.7292E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8642524232 CONV.: -2.7133E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8647272024 CONV.: -2.6019E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8693659991 CONV.: -1.2951E-02 + ITER: 8 CCSD CORR. ENERGY: -0.8739717188 CONV.: 6.5739E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8737718145 CONV.: -1.1751E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8738152334 CONV.: 5.0309E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8738156488 CONV.: -9.6398E-06 + ITER: 12 CCSD CORR. ENERGY: -0.8738201756 CONV.: 5.5098E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8738196621 CONV.: 1.6413E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8738197942 CONV.: -3.9330E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8738198338 CONV.: 2.2181E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8738198571 CONV.: 1.1712E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8738198802 CONV.: 6.5879E-08 + ITER: 18 CCSD CORR. ENERGY: -0.8738198855 CONV.: 6.5879E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8505192640 + CCSD CORRELATION ENERGY: -0.8738198855 + + T1 DIAGNOSTIC = 0.01696429 + NORM OF THE T1 VECTOR= 0.09291723 + NORM OF THE T2 VECTOR= 0.50619208 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.048353 FOR I= 20 -> A= 23 + T1 AMPLITUDE IS 0.048353 FOR I= 21 -> A= 22 + T1 AMPLITUDE IS -0.018462 FOR I= 20 -> A= 38 + T1 AMPLITUDE IS -0.018462 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.017543 FOR I= 16 -> A= 34 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.083286 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS -0.083286 FOR I,J= 20 20 -> A,B= 23 23 + T2 AMPLITUDE IS 0.050121 FOR I,J= 20 21 -> A,B= 22 23 + T2 AMPLITUDE IS 0.038073 FOR I,J= 16 21 -> A,B= 22 27 + T2 AMPLITUDE IS -0.038073 FOR I,J= 16 20 -> A,B= 23 27 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 53.08 TOTAL CPU TIME = 63.5 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 64.1 SECONDS, CPU UTILIZATION IS 99.03% + + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 11070774 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 8962902 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 16081182 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9226152 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9489402 WORDS. + MEMORY USAGE BY WDEX: 8962902 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY INTQUAT2: 11700702 NEEDED, 39999907 AVAILABLE + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 11069604 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 9224982 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 9488232 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 11069604 WORDS. + MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3213522 WORDS. + MEMORY USAGE BY RANK1: 4581252 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY T2HPT2: 12320100 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY T2PPT2: 10951200 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY T2HHT3: 6955125 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY T2WWT3: 12700702 NEEDED, 39999907 AVAILABLE + MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.20533500 WORDS + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -278.7173194035 + MBPT(2) ENERGY: -279.5678386675 CORR.E= -0.8505192640 + CCSD ENERGY: -279.5911392890 CORR.E= -0.8738198855 + CCSD[T] ENERGY: -279.6321303439 CORR.E= -0.9148109404 + CCSD(T) ENERGY: -279.6304634244 CORR.E= -0.9131440209 + R-CCSD[T] ENERGY: -279.6217917658 CORR.E= -0.9044723623 + R-CCSD(T) ENERGY: -279.6204733160 CORR.E= -0.9031539125 + CR-CCSD[T] ENERGY: -279.6184952490 CORR.E= -0.9011758455 + CR-CCSD(T) ENERGY: -279.6173314147 CORR.E= -0.9000120112 + + R-CCSD[T] DENOMINATOR 1.3372836149 + R-CCSD(T) DENOMINATOR 1.3405638197 + + CCSD(TQ),B ENERGY: -279.6306801581 CORR.E= -0.9133607546 + R1-CCSD(TQ),A ENERGY: -279.6196264635 CORR.E= -0.9023070600 + R1-CCSD(TQ),B ENERGY: -279.6196713075 CORR.E= -0.9023519040 + R2-CCSD(TQ),A ENERGY: -279.6203171109 CORR.E= -0.9029977074 + R2-CCSD(TQ),B ENERGY: -279.6201338439 CORR.E= -0.9028144404 + CR-CCSD(TQ),A ENERGY: -279.6203442050 CORR.E= -0.9030248015 + CR-CCSD(TQ),B ENERGY: -279.6201880655 CORR.E= -0.9028686620 + + CCSD(TQ),A DENOMINATOR 1.3833131781 + CCSD(TQ),B DENOMINATOR 1.3858419845 + + THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: + COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -279.6201880655 + + ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... + STEP CPU TIME = 1101.19 TOTAL CPU TIME = 1164.7 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1172.3 SECONDS, CPU UTILIZATION IS 99.35% + 37519701 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:46:57 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 1110.804 + 53.906 = 1164.710 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-4.local were: +-rw-rw-r-- 1 scemama scemama 170155 Jul 26 16:27 /state/partition1/1174831/triazine.dat +-rw-rw-r-- 1 scemama scemama 977 Jul 26 16:27 /state/partition1/1174831/triazine.F05 +-rw-rw-r-- 1 scemama scemama 91628144 Jul 26 16:27 /state/partition1/1174831/triazine.F08 +-rw-rw-r-- 1 scemama scemama 53679744 Jul 26 16:27 /state/partition1/1174831/triazine.F09 +-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:46 /state/partition1/1174831/triazine.F10 +-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:39 /state/partition1/1174831/triazine.F41 +-rw-rw-r-- 1 scemama scemama 48672 Jul 26 16:39 /state/partition1/1174831/triazine.F42 +-rw-rw-r-- 1 scemama scemama 4928040000 Jul 26 16:46 /state/partition1/1174831/triazine.F43 +-rw-rw-r-- 1 scemama scemama 297164000 Jul 26 16:39 /state/partition1/1174831/triazine.F61 +-rw-rw-r-- 1 scemama scemama 11658240 Jul 26 16:28 /state/partition1/1174831/triazine.F70 +-rw-rw-r-- 1 scemama scemama 109605600 Jul 26 16:28 /state/partition1/1174831/triazine.F71 +-rw-rw-r-- 1 scemama scemama 888361344 Jul 26 16:27 /state/partition1/1174831/triazine.F72 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:29 /state/partition1/1174831/triazine.F73 +-rw-rw-r-- 1 scemama scemama 76658400 Jul 26 16:29 /state/partition1/1174831/triazine.F74 +-rw-rw-r-- 1 scemama scemama 5049233280 Jul 26 16:29 /state/partition1/1174831/triazine.F75 +-rw-rw-r-- 1 scemama scemama 8424000 Jul 26 16:29 /state/partition1/1174831/triazine.F76 +-rw-rw-r-- 1 scemama scemama 227784960 Jul 26 16:29 /state/partition1/1174831/triazine.F77 +-rw-rw-r-- 1 scemama scemama 87609600 Jul 26 16:39 /state/partition1/1174831/triazine.F79 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:28 /state/partition1/1174831/triazine.F85 +-rw-rw-r-- 1 scemama scemama 296120448 Jul 26 16:39 /state/partition1/1174831/triazine.F86 diff --git a/output/CRCC23/benzene.inp b/output/CRCC23/benzene.inp new file mode 100644 index 0000000..73aa40b --- /dev/null +++ b/output/CRCC23/benzene.inp @@ -0,0 +1,51 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=400000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +benzene +C1 0 +C 6.0 0.00000000 1.39250319 0.00000000 +C 6.0 -1.20594314 0.69625160 0.00000000 +C 6.0 -1.20594314 -0.69625160 0.00000000 +C 6.0 0.00000000 -1.39250319 0.00000000 +C 6.0 1.20594314 -0.69625160 0.00000000 +C 6.0 1.20594314 0.69625160 0.00000000 +H 1.0 -2.14171677 1.23652075 0.00000000 +H 1.0 -2.14171677 -1.23652075 0.00000000 +H 1.0 0.00000000 -2.47304151 0.00000000 +H 1.0 2.14171677 -1.23652075 0.00000000 +H 1.0 2.14171677 1.23652075 0.00000000 +H 1.0 0.00000000 2.47304151 0.00000000 + $END + + diff --git a/output/CRCC23/benzene.out b/output/CRCC23/benzene.out new file mode 100644 index 0000000..5d8bbf8 --- /dev/null +++ b/output/CRCC23/benzene.out @@ -0,0 +1,7234 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-9.local +under operating system Linux at Mon Jul 26 16:48:05 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-9 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174851 +GAMESS supplementary output files will be written to /state/partition1/1174851 +Copying input file benzene.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x benzene + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:48:06 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=400000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>benzene + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.39250319 0.00000000 + INPUT CARD>C 6.0 -1.20594314 0.69625160 0.00000000 + INPUT CARD>C 6.0 -1.20594314 -0.69625160 0.00000000 + INPUT CARD>C 6.0 0.00000000 -1.39250319 0.00000000 + INPUT CARD>C 6.0 1.20594314 -0.69625160 0.00000000 + INPUT CARD>C 6.0 1.20594314 0.69625160 0.00000000 + INPUT CARD>H 1.0 -2.14171677 1.23652075 0.00000000 + INPUT CARD>H 1.0 -2.14171677 -1.23652075 0.00000000 + INPUT CARD>H 1.0 0.00000000 -2.47304151 0.00000000 + INPUT CARD>H 1.0 2.14171677 -1.23652075 0.00000000 + INPUT CARD>H 1.0 2.14171677 1.23652075 0.00000000 + INPUT CARD>H 1.0 0.00000000 2.47304151 0.00000000 + INPUT CARD> $END + INPUT CARD> + 400000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + benzene + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.6314494661 0.0000000000 + C 6.0 -2.2789020914 1.3157247425 0.0000000000 + C 6.0 -2.2789020914 -1.3157247425 0.0000000000 + C 6.0 0.0000000000 -2.6314494661 0.0000000000 + C 6.0 2.2789020914 -1.3157247425 0.0000000000 + C 6.0 2.2789020914 1.3157247425 0.0000000000 + H 1.0 -4.0472578386 2.3366853956 0.0000000000 + H 1.0 -4.0472578386 -2.3366853956 0.0000000000 + H 1.0 0.0000000000 -4.6733708102 0.0000000000 + H 1.0 4.0472578386 -2.3366853956 0.0000000000 + H 1.0 4.0472578386 2.3366853956 0.0000000000 + H 1.0 0.0000000000 4.6733708102 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * + 2 C 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * + 3 C 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * + 4 C 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * + 5 C 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 + 6 C 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * + 7 H 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447 + 8 H 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 + 9 H 3.8655447 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * + 10 H 3.3909759 3.8655447 3.3909759 2.1473894 * 1.0805383 * + 11 H 2.1473894 * 3.3909759 3.8655447 3.3909759 2.1473894 * + 12 H 1.0805383 * 2.1473894 * 3.3909759 3.8655447 3.3909759 + + 6 C 7 H 8 H 9 H 10 H + + 1 C 1.3925032 * 2.1473894 * 3.3909759 3.8655447 3.3909759 + 2 C 2.4118863 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447 + 3 C 2.7850064 * 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 + 4 C 2.4118863 * 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * + 5 C 1.3925032 * 3.8655447 3.3909759 2.1473894 * 1.0805383 * + 6 C 0.0000000 3.3909759 3.8655447 3.3909759 2.1473894 * + 7 H 3.3909759 0.0000000 2.4730415 * 4.2834335 4.9460830 + 8 H 3.8655447 2.4730415 * 0.0000000 2.4730415 * 4.2834335 + 9 H 3.3909759 4.2834335 2.4730415 * 0.0000000 2.4730415 * + 10 H 2.1473894 * 4.9460830 4.2834335 2.4730415 * 0.0000000 + 11 H 1.0805383 * 4.2834335 4.9460830 4.2834335 2.4730415 * + 12 H 2.1473894 * 2.4730415 * 4.2834335 4.9460830 4.2834335 + + 11 H 12 H + + 1 C 2.1473894 * 1.0805383 * + 2 C 3.3909759 2.1473894 * + 3 C 3.8655447 3.3909759 + 4 C 3.3909759 3.8655447 + 5 C 2.1473894 * 3.3909759 + 6 C 1.0805383 * 2.1473894 * + 7 H 4.2834335 2.4730415 * + 8 H 4.9460830 4.2834335 + 9 H 4.2834335 4.9460830 + 10 H 2.4730415 * 4.2834335 + 11 H 0.0000000 2.4730415 * + 12 H 2.4730415 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 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-0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + C + + 25 S 89 6665.0000000 0.000691583963 + 25 S 90 1000.0000000 0.005325796153 + 25 S 91 228.0000000 0.027060721042 + 25 S 92 64.7100000 0.101656846141 + 25 S 93 21.0600000 0.274574823617 + 25 S 94 7.4950000 0.448294318924 + 25 S 95 2.7970000 0.284902610715 + 25 S 96 0.5215000 0.015194859206 + + 26 S 97 6665.0000000 -0.000293269653 + 26 S 98 1000.0000000 -0.002318035474 + 26 S 99 228.0000000 -0.011499786039 + 26 S 100 64.7100000 -0.046826727010 + 26 S 101 21.0600000 -0.128466168750 + 26 S 102 7.4950000 -0.301266272463 + 26 S 103 2.7970000 -0.255630702330 + 26 S 104 0.5215000 1.093793361012 + + 27 S 105 0.1596000 1.000000000000 + + 28 P 106 9.4390000 0.056979251590 + 28 P 107 2.0020000 0.313207211501 + 28 P 108 0.5456000 0.760376741738 + + 29 P 109 0.1517000 1.000000000000 + + 30 D 110 0.5500000 1.000000000000 + + C + + 31 S 111 6665.0000000 0.000691583963 + 31 S 112 1000.0000000 0.005325796153 + 31 S 113 228.0000000 0.027060721042 + 31 S 114 64.7100000 0.101656846141 + 31 S 115 21.0600000 0.274574823617 + 31 S 116 7.4950000 0.448294318924 + 31 S 117 2.7970000 0.284902610715 + 31 S 118 0.5215000 0.015194859206 + + 32 S 119 6665.0000000 -0.000293269653 + 32 S 120 1000.0000000 -0.002318035474 + 32 S 121 228.0000000 -0.011499786039 + 32 S 122 64.7100000 -0.046826727010 + 32 S 123 21.0600000 -0.128466168750 + 32 S 124 7.4950000 -0.301266272463 + 32 S 125 2.7970000 -0.255630702330 + 32 S 126 0.5215000 1.093793361012 + + 33 S 127 0.1596000 1.000000000000 + + 34 P 128 9.4390000 0.056979251590 + 34 P 129 2.0020000 0.313207211501 + 34 P 130 0.5456000 0.760376741738 + + 35 P 131 0.1517000 1.000000000000 + + 36 D 132 0.5500000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + H + + 49 S 153 13.0100000 0.033498726390 + 49 S 154 1.9620000 0.234800801174 + 49 S 155 0.4446000 0.813682957883 + + 50 S 156 0.1220000 1.000000000000 + + 51 P 157 0.7270000 1.000000000000 + + H + + 52 S 158 13.0100000 0.033498726390 + 52 S 159 1.9620000 0.234800801174 + 52 S 160 0.4446000 0.813682957883 + + 53 S 161 0.1220000 1.000000000000 + + 54 P 162 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 54 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 120 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 12 + THE NUCLEAR REPULSION ENERGY IS 203.8798333247 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 400000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 400000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 120 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 114 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 114 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 11.11% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 16.67% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 118512 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 120 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 114 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91881 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 7260 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14880 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8584 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3991 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12458 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11546 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7885 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6406 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6983 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =11854 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3700 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14164 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 20 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 5669 + II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14989 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 201 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 98 + II,JST,KST,LST = 31 1 1 1 NREC = 137 INTLOC = 4248 + II,JST,KST,LST = 32 1 1 1 NREC = 145 INTLOC = 2335 + II,JST,KST,LST = 33 1 1 1 NREC = 153 INTLOC = 7908 + II,JST,KST,LST = 34 1 1 1 NREC = 162 INTLOC = 4067 + II,JST,KST,LST = 35 1 1 1 NREC = 188 INTLOC = 5980 + II,JST,KST,LST = 36 1 1 1 NREC = 217 INTLOC = 6783 + II,JST,KST,LST = 37 1 1 1 NREC = 284 INTLOC =10622 + II,JST,KST,LST = 38 1 1 1 NREC = 298 INTLOC = 3337 + II,JST,KST,LST = 39 1 1 1 NREC = 312 INTLOC = 9687 + II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC = 522 + II,JST,KST,LST = 41 1 1 1 NREC = 367 INTLOC =11976 + II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =10527 + II,JST,KST,LST = 43 1 1 1 NREC = 430 INTLOC = 5065 + II,JST,KST,LST = 44 1 1 1 NREC = 447 INTLOC =12543 + II,JST,KST,LST = 45 1 1 1 NREC = 467 INTLOC = 2600 + II,JST,KST,LST = 46 1 1 1 NREC = 515 INTLOC =10797 + II,JST,KST,LST = 47 1 1 1 NREC = 535 INTLOC = 3985 + II,JST,KST,LST = 48 1 1 1 NREC = 557 INTLOC =11382 + II,JST,KST,LST = 49 1 1 1 NREC = 612 INTLOC =11048 + II,JST,KST,LST = 50 1 1 1 NREC = 634 INTLOC = 7431 + II,JST,KST,LST = 51 1 1 1 NREC = 660 INTLOC = 1921 + II,JST,KST,LST = 52 1 1 1 NREC = 720 INTLOC = 1682 + II,JST,KST,LST = 53 1 1 1 NREC = 744 INTLOC = 7877 + II,JST,KST,LST = 54 1 1 1 NREC = 773 INTLOC = 3134 + SCHWARZ INEQUALITY TEST SKIPPED 60516 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 12571452 + 839 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 3.33 TOTAL CPU TIME = 3.4 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 97.12% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 203.8798333247 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1953 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 140292 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -230.2071863644 -230.2071863644 0.178450840 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -230.6890921557 -0.4819057913 0.053548684 0.059215544 0.000000000 0.000000000 + 3 2 0 -230.7175946207 -0.0285024649 0.012697033 0.020006284 0.000000000 0.000000000 + 4 3 0 -230.7221414546 -0.0045468339 0.002970304 0.002857716 0.000000000 0.000000000 + 5 4 0 -230.7222425925 -0.0001011379 0.000732290 0.000352123 0.000000000 0.000000000 + 6 5 0 -230.7222449039 -0.0000023114 0.000134177 0.000075893 0.000000000 0.000000000 + 7 6 0 -230.7222449797 -0.0000000758 0.000013504 0.000007103 0.000000000 0.000000000 + 8 7 0 -230.7222449810 -0.0000000013 0.000001862 0.000001029 0.000000000 0.000000000 + 9 8 0 -230.7222449811 -0.0000000000 0.000000305 0.000000157 0.000000000 0.000000000 + 10 9 0 -230.7222449811 -0.0000000000 0.000000057 0.000000023 0.000000000 0.000000000 + + RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX + FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -230.7222449811 AFTER 10 ITERATIONS + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -11.2379 -11.2373 -11.2373 -11.2361 -11.2361 + A A A A A + 1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976 + 2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449 + 3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467 + 4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058 + 5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025 + 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603 + 8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807 + 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110 + 11 C 1 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10 C 1 XX 0.000000 -0.923121 -0.000620 -1.187868 + 11 C 1 YY -0.000000 1.234942 0.000829 1.410990 + 12 C 1 ZZ 0.000000 -0.311821 -0.000209 -0.223122 + 13 C 1 XY 0.952971 -0.000196 0.291789 0.000000 + 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 + 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 + 16 C 2 S -0.000000 -0.048669 -0.084428 0.148281 + 17 C 2 S -0.000000 -0.130526 -0.226429 0.242243 + 18 C 2 S 0.000000 -0.367743 -0.637938 -1.954190 + 19 C 2 X -0.280947 0.359127 0.285824 0.303068 + 20 C 2 Y -0.486613 0.129565 -0.359232 -0.174976 + 21 C 2 Z 0.000000 0.000000 0.000000 0.000000 + 22 C 2 X 0.976867 0.130407 0.255198 -0.438313 + 23 C 2 Y 1.691983 -0.104243 -0.130648 0.253060 + 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 + 25 C 2 XX -0.714728 -0.536905 -0.493197 -0.761275 + 26 C 2 YY 0.714728 0.381176 0.223047 0.538154 + 27 C 2 ZZ -0.000000 0.155729 0.270150 0.223122 + 28 C 2 XY -0.476486 0.412491 1.007693 1.299429 + 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 + 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 + 31 C 3 S 0.000000 -0.048782 0.084362 -0.148281 + 32 C 3 S 0.000000 -0.130830 0.226254 -0.242243 + 33 C 3 S -0.000000 -0.368599 0.637443 1.954190 + 34 C 3 X 0.280947 0.359511 -0.285341 -0.303068 + 35 C 3 Y -0.486613 -0.129082 -0.359406 -0.174976 + 36 C 3 Z 0.000000 0.000000 0.000000 0.000000 + 37 C 3 X -0.976867 0.130750 -0.255022 0.438313 + 38 C 3 Y 1.691983 0.104418 -0.130508 0.253060 + 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 + 40 C 3 XX 0.714728 -0.537567 0.492475 0.761275 + 41 C 3 YY -0.714728 0.381475 -0.222535 -0.538154 + 42 C 3 ZZ 0.000000 0.156092 -0.269940 -0.223122 + 43 C 3 XY -0.476486 -0.413844 1.007138 1.299429 + 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 + 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 + 46 C 4 S 0.000000 0.097451 0.000065 0.148281 + 47 C 4 S 0.000000 0.261357 0.000175 0.242243 + 48 C 4 S -0.000000 0.736342 0.000494 -1.954190 + 49 C 4 X 0.561893 0.000226 -0.336776 0.000000 + 50 C 4 Y 0.000000 -0.493036 -0.000331 0.349953 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0.714728 0.381176 0.223047 -0.538154 + 72 C 5 ZZ -0.000000 0.155729 0.270150 -0.223122 + 73 C 5 XY -0.476486 0.412491 1.007693 -1.299429 + 74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 + 75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 + 76 C 6 S 0.000000 -0.048782 0.084362 0.148281 + 77 C 6 S 0.000000 -0.130830 0.226254 0.242243 + 78 C 6 S -0.000000 -0.368599 0.637443 -1.954190 + 79 C 6 X -0.280947 -0.359511 0.285341 -0.303068 + 80 C 6 Y 0.486613 0.129082 0.359406 -0.174976 + 81 C 6 Z 0.000000 0.000000 0.000000 0.000000 + 82 C 6 X 0.976867 -0.130750 0.255022 0.438313 + 83 C 6 Y -1.691983 -0.104418 0.130508 0.253060 + 84 C 6 Z 0.000000 0.000000 0.000000 0.000000 + 85 C 6 XX 0.714728 -0.537567 0.492475 -0.761275 + 86 C 6 YY -0.714728 0.381475 -0.222535 0.538154 + 87 C 6 ZZ 0.000000 0.156092 -0.269940 0.223122 + 88 C 6 XY -0.476486 -0.413844 1.007138 -1.299429 + 89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 + 90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 + 91 H 7 S -0.000000 0.584512 1.013976 1.041593 + 92 H 7 S 0.000000 0.139751 0.242431 -0.011461 + 93 H 7 X -0.252536 0.247921 0.655590 0.535874 + 94 H 7 Y -0.437405 -0.368474 -0.248609 -0.309387 + 95 H 7 Z 0.000000 0.000000 0.000000 0.000000 + 96 H 8 S 0.000000 0.585873 -1.013190 -1.041593 + 97 H 8 S -0.000000 0.140076 -0.242243 0.011461 + 98 H 8 X 0.252536 0.248801 -0.655256 -0.535874 + 99 H 8 Y -0.437405 0.368807 -0.248114 -0.309387 + 100 H 8 Z 0.000000 0.000000 0.000000 0.000000 + 101 H 9 S 0.000000 -1.170385 -0.000786 1.041592 + 102 H 9 S 0.000000 -0.279827 -0.000188 -0.011461 + 103 H 9 X 0.505072 -0.000151 0.225249 -0.000000 + 104 H 9 Y 0.000000 -0.798814 -0.000536 0.618774 + 105 H 9 Z 0.000000 0.000000 0.000000 0.000000 + 106 H 10 S -0.000000 0.584512 1.013976 -1.041593 + 107 H 10 S 0.000000 0.139751 0.242431 0.011461 + 108 H 10 X 0.252536 -0.247921 -0.655590 0.535874 + 109 H 10 Y 0.437405 0.368474 0.248609 -0.309387 + 110 H 10 Z 0.000000 0.000000 0.000000 0.000000 + 111 H 11 S 0.000000 0.585873 -1.013190 1.041593 + 112 H 11 S -0.000000 0.140076 -0.242243 -0.011461 + 113 H 11 X -0.252536 -0.248801 0.655256 -0.535874 + 114 H 11 Y 0.437405 -0.368807 0.248114 -0.309387 + 115 H 11 Z 0.000000 0.000000 0.000000 0.000000 + 116 H 12 S 0.000000 -1.170385 -0.000786 -1.041592 + 117 H 12 S 0.000000 -0.279827 -0.000188 0.011461 + 118 H 12 X -0.505072 0.000151 -0.225249 -0.000000 + 119 H 12 Y -0.000000 0.798814 0.000536 0.618774 + 120 H 12 Z 0.000000 0.000000 0.000000 0.000000 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.91 TOTAL CPU TIME = 5.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 95.31% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00430 1.86686 + 2 C 1 S 0.66229 0.47734 + 3 C 1 S 0.43192 0.26752 + 4 C 1 X 0.75699 0.66410 + 5 C 1 Y 0.72294 0.63829 + 6 C 1 Z 0.52789 0.47358 + 7 C 1 X 0.19284 0.29438 + 8 C 1 Y 0.19624 0.35561 + 9 C 1 Z 0.44556 0.46436 + 10 C 1 XX 0.00423 0.19591 + 11 C 1 YY 0.03222 0.19060 + 12 C 1 ZZ 0.02396 0.08468 + 13 C 1 XY 0.01527 0.05673 + 14 C 1 XZ 0.00551 0.03534 + 15 C 1 YZ 0.00000 0.00897 + 16 C 2 S 2.00430 1.86792 + 17 C 2 S 0.66229 0.47842 + 18 C 2 S 0.43192 0.26798 + 19 C 2 X 0.73145 0.64226 + 20 C 2 Y 0.74848 0.66231 + 21 C 2 Z 0.52789 0.47358 + 22 C 2 X 0.19539 0.33934 + 23 C 2 Y 0.19369 0.30916 + 24 C 2 Z 0.44556 0.46436 + 25 C 2 XX 0.00423 0.18384 + 26 C 2 YY 0.02603 0.18895 + 27 C 2 ZZ 0.03015 0.08492 + 28 C 2 XY 0.00795 0.07731 + 29 C 2 XZ 0.01283 0.01556 + 30 C 2 YZ 0.00000 0.02875 + 31 C 3 S 2.00430 1.86792 + 32 C 3 S 0.66229 0.47842 + 33 C 3 S 0.43192 0.26798 + 34 C 3 X 0.73145 0.64226 + 35 C 3 Y 0.74848 0.66231 + 36 C 3 Z 0.52789 0.47358 + 37 C 3 X 0.19539 0.33934 + 38 C 3 Y 0.19369 0.30916 + 39 C 3 Z 0.44556 0.46436 + 40 C 3 XX 0.00423 0.18384 + 41 C 3 YY 0.02603 0.18895 + 42 C 3 ZZ 0.03015 0.08492 + 43 C 3 XY 0.00795 0.07731 + 44 C 3 XZ 0.01283 0.01556 + 45 C 3 YZ 0.00000 0.02875 + 46 C 4 S 2.00430 1.86686 + 47 C 4 S 0.66229 0.47734 + 48 C 4 S 0.43192 0.26752 + 49 C 4 X 0.75699 0.66410 + 50 C 4 Y 0.72294 0.63829 + 51 C 4 Z 0.52789 0.47358 + 52 C 4 X 0.19284 0.29438 + 53 C 4 Y 0.19624 0.35561 + 54 C 4 Z 0.44556 0.46436 + 55 C 4 XX 0.00423 0.19591 + 56 C 4 YY 0.03222 0.19060 + 57 C 4 ZZ 0.02396 0.08468 + 58 C 4 XY 0.01527 0.05673 + 59 C 4 XZ 0.00551 0.03534 + 60 C 4 YZ 0.00000 0.00897 + 61 C 5 S 2.00430 1.86792 + 62 C 5 S 0.66229 0.47842 + 63 C 5 S 0.43192 0.26798 + 64 C 5 X 0.73145 0.64226 + 65 C 5 Y 0.74848 0.66231 + 66 C 5 Z 0.52789 0.47358 + 67 C 5 X 0.19539 0.33934 + 68 C 5 Y 0.19369 0.30916 + 69 C 5 Z 0.44556 0.46436 + 70 C 5 XX 0.00423 0.18384 + 71 C 5 YY 0.02603 0.18895 + 72 C 5 ZZ 0.03015 0.08492 + 73 C 5 XY 0.00795 0.07731 + 74 C 5 XZ 0.01283 0.01556 + 75 C 5 YZ 0.00000 0.02875 + 76 C 6 S 2.00430 1.86792 + 77 C 6 S 0.66229 0.47842 + 78 C 6 S 0.43192 0.26798 + 79 C 6 X 0.73145 0.64226 + 80 C 6 Y 0.74848 0.66231 + 81 C 6 Z 0.52789 0.47358 + 82 C 6 X 0.19539 0.33934 + 83 C 6 Y 0.19369 0.30916 + 84 C 6 Z 0.44556 0.46436 + 85 C 6 XX 0.00423 0.18384 + 86 C 6 YY 0.02603 0.18895 + 87 C 6 ZZ 0.03015 0.08492 + 88 C 6 XY 0.00795 0.07731 + 89 C 6 XZ 0.01283 0.01556 + 90 C 6 YZ 0.00000 0.02875 + 91 H 7 S 0.76347 0.59969 + 92 H 7 S 0.18254 0.24420 + 93 H 7 X 0.01763 0.03386 + 94 H 7 Y 0.00844 0.02087 + 95 H 7 Z 0.00576 0.01775 + 96 H 8 S 0.76347 0.59969 + 97 H 8 S 0.18254 0.24420 + 98 H 8 X 0.01763 0.03386 + 99 H 8 Y 0.00844 0.02087 + 100 H 8 Z 0.00576 0.01775 + 101 H 9 S 0.76347 0.60554 + 102 H 9 S 0.18254 0.24467 + 103 H 9 X 0.00385 0.01492 + 104 H 9 Y 0.02223 0.04078 + 105 H 9 Z 0.00576 0.01775 + 106 H 10 S 0.76347 0.59969 + 107 H 10 S 0.18254 0.24420 + 108 H 10 X 0.01763 0.03386 + 109 H 10 Y 0.00844 0.02087 + 110 H 10 Z 0.00576 0.01775 + 111 H 11 S 0.76347 0.59969 + 112 H 11 S 0.18254 0.24420 + 113 H 11 X 0.01763 0.03386 + 114 H 11 Y 0.00844 0.02087 + 115 H 11 Z 0.00576 0.01775 + 116 H 12 S 0.76347 0.60554 + 117 H 12 S 0.18254 0.24467 + 118 H 12 X 0.00385 0.01492 + 119 H 12 Y 0.02223 0.04078 + 120 H 12 Z 0.00576 0.01775 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6866582 + 2 0.5573714 4.6866582 + 3 -0.0518010 0.5573714 4.6866582 + 4 -0.0374340 -0.0518010 0.5573714 4.6866582 + 5 -0.0518010 -0.0374340 -0.0518010 0.5573714 4.6866582 + 6 0.5573714 -0.0518010 -0.0374340 -0.0518010 0.5573714 + 7 -0.0359499 0.4219617 -0.0359499 0.0060834 -0.0004303 + 8 0.0060835 -0.0359499 0.4219617 -0.0359499 0.0060835 + 9 -0.0004303 0.0060835 -0.0359499 0.4219617 -0.0359499 + 10 0.0060834 -0.0004303 0.0060835 -0.0359499 0.4219617 + 11 -0.0359499 0.0060835 -0.0004303 0.0060835 -0.0359499 + 12 0.4219617 -0.0359499 0.0060835 -0.0004303 0.0060835 + + 6 7 8 9 10 + + 6 4.6866582 + 7 0.0060835 0.6343552 + 8 -0.0004303 -0.0090019 0.6343552 + 9 0.0060835 -0.0001767 -0.0090019 0.6343552 + 10 -0.0359499 0.0000400 -0.0001767 -0.0090019 0.6343552 + 11 0.4219617 -0.0001767 0.0000400 -0.0001767 -0.0090019 + 12 -0.0359499 -0.0090019 -0.0001767 0.0000400 -0.0001767 + + 11 12 + + 11 0.6343552 + 12 -0.0090019 0.6343552 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.022163 -0.022163 6.074270 -0.074270 + 2 C 6.022163 -0.022163 6.084661 -0.084661 + 3 C 6.022163 -0.022163 6.084661 -0.084661 + 4 C 6.022163 -0.022163 6.074270 -0.074270 + 5 C 6.022163 -0.022163 6.084661 -0.084661 + 6 C 6.022163 -0.022163 6.084661 -0.084661 + 7 H 0.977837 0.022163 0.916376 0.083624 + 8 H 0.977837 0.022163 0.916376 0.083624 + 9 H 0.977837 0.022163 0.923655 0.076345 + 10 H 0.977837 0.022163 0.916376 0.083624 + 11 H 0.977837 0.022163 0.916376 0.083624 + 12 H 0.977837 0.022163 0.923655 0.076345 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 2 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 3 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 4 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 5 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 6 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02 + 7 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 12 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.393 1.461 1 4 2.785 0.085 1 6 1.393 1.461 + 1 12 1.081 0.977 2 3 1.393 1.461 2 5 2.785 0.085 + 2 7 1.081 0.977 3 4 1.393 1.461 3 6 2.785 0.085 + 3 8 1.081 0.977 4 5 1.393 1.461 4 9 1.081 0.977 + 5 6 1.393 1.461 5 10 1.081 0.977 6 11 1.081 0.977 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.986 3.986 -0.000 + 2 C 3.986 3.986 0.000 + 3 C 3.986 3.986 -0.000 + 4 C 3.986 3.986 -0.000 + 5 C 3.986 3.986 0.000 + 6 C 3.986 3.986 -0.000 + 7 H 0.981 0.981 0.000 + 8 H 0.981 0.981 -0.000 + 9 H 0.981 0.981 -0.000 + 10 H 0.981 0.981 0.000 + 11 H 0.981 0.981 -0.000 + 12 H 0.981 0.981 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 -0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 94.64% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 114 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 114 + TOTAL NUMBER OF MOLECULAR ORBITALS = 114 + TOTAL NUMBER OF ATOMIC ORBITALS = 120 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -294.6611328257 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 400000000 + # OF WORDS NEEDED = 94221842 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4177297 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 8.98 TOTAL CPU TIME = 14.3 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 97.67% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 400000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 75639558 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 12899712 WORDS. + 4177297 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1900 [IJ|KL] TYPE, 40861 [AJ|KL] TYPE, + 128129 [AB|IJ] TYPE, 235040 [IA|BJ] TYPE, + 1468554 [AB|CI] TYPE, 2302813 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 2.47 TOTAL CPU TIME = 16.8 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 17.1 SECONDS, CPU UTILIZATION IS 98.01% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 21031371 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7942213866 CONV.: 1.3744E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8121737297 CONV.: -9.1477E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8142282229 CONV.: -2.6293E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8162367003 CONV.: 1.8573E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8163241970 CONV.: 1.8268E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8179137319 CONV.: 1.3075E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8215864644 CONV.: 6.4706E-04 + ITER: 8 CCSD CORR. ENERGY: -0.8218266718 CONV.: 1.0433E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8217870574 CONV.: -1.4609E-05 + ITER: 10 CCSD CORR. ENERGY: -0.8217885883 CONV.: -7.3651E-06 + ITER: 11 CCSD CORR. ENERGY: -0.8217880275 CONV.: -1.9079E-06 + ITER: 12 CCSD CORR. ENERGY: -0.8217885434 CONV.: -7.2058E-07 + ITER: 13 CCSD CORR. ENERGY: -0.8217886923 CONV.: -1.4701E-07 + ITER: 14 CCSD CORR. ENERGY: -0.8217887427 CONV.: -4.1904E-08 + ITER: 15 CCSD CORR. ENERGY: -0.8217887538 CONV.: -4.1904E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.7823320521 + CCSD CORRELATION ENERGY: -0.8217887538 + + T1 DIAGNOSTIC = 0.00980750 + NORM OF THE T1 VECTOR= 0.05371787 + NORM OF THE T2 VECTOR= 0.52039455 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.023684 FOR I= 21 -> A= 41 + T1 AMPLITUDE IS -0.023684 FOR I= 20 -> A= 40 + T1 AMPLITUDE IS -0.017158 FOR I= 17 -> A= 38 + T1 AMPLITUDE IS 0.009219 FOR I= 14 -> A= 35 + T1 AMPLITUDE IS 0.009036 FOR I= 12 -> A= 36 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.088372 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS -0.088372 FOR I,J= 20 20 -> A,B= 23 23 + T2 AMPLITUDE IS 0.052501 FOR I,J= 20 21 -> A,B= 22 23 + T2 AMPLITUDE IS -0.039070 FOR I,J= 17 21 -> A,B= 22 30 + T2 AMPLITUDE IS 0.039070 FOR I,J= 17 20 -> A,B= 23 30 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 81.56 TOTAL CPU TIME = 98.3 ( 1.6 MIN) + TOTAL WALL CLOCK TIME= 99.3 SECONDS, CPU UTILIZATION IS 98.95% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -230.7222449811 + MBPT(2) ENERGY: -231.5045770331 CORR.E= -0.7823320521 + CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 14817132 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 26882487 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 15131007 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 15444882 WORDS. + MEMORY USAGE BY WDEX: 14817132 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY INTQUAT2: 18709182 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY BAR3: 4323105 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY DENR3: 2830527 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY DENCI3: 2821545 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY EXTIB: 5839470 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 28453603 NEEDED, 399999892 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.027938928 + 2 0.005109444 + 3 0.001354211 + 4 0.000369216 + 5 0.000109197 + 6 0.000050348 + 7 0.000012684 + 8 0.000003148 + 9 0.000000885 + 10 0.000000375 + 11 0.000000084 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= 0.0500327264 FOR I,J -> A,B = 15 14 17 16 + LA2= -0.0835964127 FOR I,J -> A,B = 14 14 17 17 + LA2= -0.0835964151 FOR I,J -> A,B = 15 15 16 16 + LA2= 0.0500327264 FOR I,J -> A,B = 14 15 16 17 + MEMORY USAGE BY DAVPR: 20663857 NEEDED, 399999892 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 8730411 NEEDED, 399999892 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9799 1.9751 1.9751 1.9675 1.9675 1.9645 1.9613 1.9576 1.9594 1.9594 + 1.9458 1.9543 1.9543 1.9157 1.9157 0.0689 0.0689 0.0244 0.0205 0.0205 + 0.0195 0.0195 0.0001 0.0363 0.0257 0.0257 0.0259 0.0259 0.0113 0.0091 + 0.0228 0.0073 0.0114 0.0084 0.0084 0.0083 0.0083 0.0168 0.0078 0.0078 + 0.0010 0.0010 0.0001 0.0001 0.0002 0.0002 0.0005 0.0154 0.0002 0.0085 + 0.0002 0.0002 0.0001 0.0086 0.0036 0.0036 0.0047 0.0047 0.0053 0.0053 + 0.0032 0.0059 0.0059 0.0026 0.0021 0.0021 0.0017 0.0038 0.0038 0.0035 + 0.0020 0.0011 0.0011 0.0020 0.0020 0.0010 0.0009 0.0009 0.0033 0.0033 + 0.0000 0.0016 0.0016 0.0009 0.0011 0.0011 0.0028 0.0007 0.0007 0.0006 + 0.0006 0.0014 0.0014 0.0006 0.0008 0.0004 0.0007 0.0002 0.0002 0.0006 + 0.0006 0.0004 0.0004 0.0010 0.0003 0.0004 0.0004 0.0003 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.35 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.65 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976 + 2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449 + 3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467 + 4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058 + 5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025 + 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603 + 8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807 + 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110 + 11 C 1 YY 0.000107 0.000092 -0.000034 -0.000264 -0.000163 + 12 C 1 ZZ -0.000064 -0.000072 0.000026 0.000441 0.000273 + 13 C 1 XY 0.000000 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END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 61.17 TOTAL CPU TIME = 159.5 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 163.1 SECONDS, CPU UTILIZATION IS 97.80% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 29143782 + MEMORY REQUIRED FOR XINTRIPL= 28831302 + MEMORY REQUIRED FOR XINTRIH= 17706177 + MEMORY REQUIRED FOR DEN12CR= 3894840 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 49608432 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -231.5440337349 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.030820, TOTAL E= -231.5748534344 + GROUND STATE CR-CC(2,3),B CORRECTION -0.029130, TOTAL E= -231.5731641834 + GROUND STATE CR-CC(2,3),C CORRECTION -0.035175, TOTAL E= -231.5792084025 + GROUND STATE CR-CC(2,3),D CORRECTION -0.035145, TOTAL E= -231.5791787233 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.021347, TOTAL E= -231.5653803576 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.020143, TOTAL E= -231.5641771361 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.024451, TOTAL E= -231.5684842469 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.024430, TOTAL E= -231.5684632692 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.022093, TOTAL E= -231.5661265710 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.020888, TOTAL E= -231.5649217839 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.025201, TOTAL E= -231.5692344969 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.025180, TOTAL E= -231.5692134918 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -231.5748534344 CORR.E= -0.8526084534 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -231.5791787233 CORR.E= -0.8569337423 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 220.8 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 220.79 TOTAL CPU TIME = 380.3 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 383.9 SECONDS, CPU UTILIZATION IS 99.04% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00430 1.86696 + 2 C 1 S 0.67274 0.48210 + 3 C 1 S 0.41085 0.26482 + 4 C 1 X 0.75141 0.65755 + 5 C 1 Y 0.72463 0.63571 + 6 C 1 Z 0.55935 0.50031 + 7 C 1 X 0.20473 0.29454 + 8 C 1 Y 0.17600 0.35005 + 9 C 1 Z 0.41124 0.43385 + 10 C 1 XX 0.00756 0.19386 + 11 C 1 YY 0.03465 0.19019 + 12 C 1 ZZ 0.02564 0.08971 + 13 C 1 XY 0.01862 0.06040 + 14 C 1 XZ 0.00918 0.03905 + 15 C 1 YZ 0.00000 0.01285 + 16 C 2 S 2.00430 1.86803 + 17 C 2 S 0.67274 0.48316 + 18 C 2 S 0.41085 0.26527 + 19 C 2 X 0.73132 0.63855 + 20 C 2 Y 0.74471 0.65674 + 21 C 2 Z 0.55935 0.50031 + 22 C 2 X 0.18318 0.33519 + 23 C 2 Y 0.19754 0.30792 + 24 C 2 Z 0.41124 0.43385 + 25 C 2 XX 0.00756 0.18288 + 26 C 2 YY 0.02789 0.18707 + 27 C 2 ZZ 0.03240 0.08995 + 28 C 2 XY 0.01154 0.08098 + 29 C 2 XZ 0.01626 0.01940 + 30 C 2 YZ 0.00000 0.03250 + 31 C 3 S 2.00430 1.86803 + 32 C 3 S 0.67274 0.48316 + 33 C 3 S 0.41085 0.26527 + 34 C 3 X 0.73132 0.63855 + 35 C 3 Y 0.74471 0.65674 + 36 C 3 Z 0.55935 0.50031 + 37 C 3 X 0.18318 0.33519 + 38 C 3 Y 0.19754 0.30792 + 39 C 3 Z 0.41124 0.43385 + 40 C 3 XX 0.00756 0.18288 + 41 C 3 YY 0.02789 0.18707 + 42 C 3 ZZ 0.03240 0.08995 + 43 C 3 XY 0.01154 0.08098 + 44 C 3 XZ 0.01626 0.01940 + 45 C 3 YZ 0.00000 0.03250 + 46 C 4 S 2.00430 1.86696 + 47 C 4 S 0.67274 0.48210 + 48 C 4 S 0.41085 0.26482 + 49 C 4 X 0.75141 0.65755 + 50 C 4 Y 0.72463 0.63571 + 51 C 4 Z 0.55935 0.50031 + 52 C 4 X 0.20473 0.29454 + 53 C 4 Y 0.17600 0.35005 + 54 C 4 Z 0.41124 0.43385 + 55 C 4 XX 0.00756 0.19386 + 56 C 4 YY 0.03465 0.19019 + 57 C 4 ZZ 0.02564 0.08971 + 58 C 4 XY 0.01862 0.06040 + 59 C 4 XZ 0.00918 0.03905 + 60 C 4 YZ 0.00000 0.01285 + 61 C 5 S 2.00430 1.86803 + 62 C 5 S 0.67274 0.48316 + 63 C 5 S 0.41085 0.26527 + 64 C 5 X 0.73132 0.63855 + 65 C 5 Y 0.74471 0.65674 + 66 C 5 Z 0.55935 0.50031 + 67 C 5 X 0.18318 0.33519 + 68 C 5 Y 0.19754 0.30792 + 69 C 5 Z 0.41124 0.43385 + 70 C 5 XX 0.00756 0.18288 + 71 C 5 YY 0.02789 0.18707 + 72 C 5 ZZ 0.03240 0.08995 + 73 C 5 XY 0.01154 0.08098 + 74 C 5 XZ 0.01626 0.01940 + 75 C 5 YZ 0.00000 0.03250 + 76 C 6 S 2.00430 1.86803 + 77 C 6 S 0.67274 0.48316 + 78 C 6 S 0.41085 0.26527 + 79 C 6 X 0.73132 0.63855 + 80 C 6 Y 0.74471 0.65674 + 81 C 6 Z 0.55935 0.50031 + 82 C 6 X 0.18318 0.33519 + 83 C 6 Y 0.19754 0.30792 + 84 C 6 Z 0.41124 0.43385 + 85 C 6 XX 0.00756 0.18288 + 86 C 6 YY 0.02789 0.18707 + 87 C 6 ZZ 0.03240 0.08995 + 88 C 6 XY 0.01154 0.08098 + 89 C 6 XZ 0.01626 0.01940 + 90 C 6 YZ 0.00000 0.03250 + 91 H 7 S 0.75527 0.59141 + 92 H 7 S 0.20025 0.24776 + 93 H 7 X 0.01672 0.03644 + 94 H 7 Y 0.00934 0.02369 + 95 H 7 Z 0.00755 0.01988 + 96 H 8 S 0.75527 0.59141 + 97 H 8 S 0.20025 0.24776 + 98 H 8 X 0.01672 0.03644 + 99 H 8 Y 0.00934 0.02369 + 100 H 8 Z 0.00755 0.01988 + 101 H 9 S 0.75527 0.59710 + 102 H 9 S 0.20025 0.24822 + 103 H 9 X 0.00564 0.01771 + 104 H 9 Y 0.02041 0.04315 + 105 H 9 Z 0.00755 0.01988 + 106 H 10 S 0.75527 0.59141 + 107 H 10 S 0.20025 0.24776 + 108 H 10 X 0.01672 0.03644 + 109 H 10 Y 0.00934 0.02369 + 110 H 10 Z 0.00755 0.01988 + 111 H 11 S 0.75527 0.59141 + 112 H 11 S 0.20025 0.24776 + 113 H 11 X 0.01672 0.03644 + 114 H 11 Y 0.00934 0.02369 + 115 H 11 Z 0.00755 0.01988 + 116 H 12 S 0.75527 0.59710 + 117 H 12 S 0.20025 0.24822 + 118 H 12 X 0.00564 0.01771 + 119 H 12 Y 0.02041 0.04315 + 120 H 12 Z 0.00755 0.01988 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.8837073 + 2 0.4576465 4.8837073 + 3 -0.0300890 0.4576465 4.8837073 + 4 -0.0477436 -0.0300890 0.4576465 4.8837073 + 5 -0.0300890 -0.0477436 -0.0300890 0.4576465 4.8837073 + 6 0.4576465 -0.0300890 -0.0477436 -0.0300890 0.4576465 + 7 -0.0391309 0.3842359 -0.0391309 0.0069612 -0.0000935 + 8 0.0069612 -0.0391309 0.3842359 -0.0391309 0.0069612 + 9 -0.0000935 0.0069612 -0.0391309 0.3842359 -0.0391309 + 10 0.0069612 -0.0000935 0.0069612 -0.0391309 0.3842359 + 11 -0.0391309 0.0069612 -0.0000935 0.0069612 -0.0391309 + 12 0.3842359 -0.0391309 0.0069612 -0.0000935 0.0069612 + + 6 7 8 9 10 + + 6 4.8837073 + 7 0.0069612 0.6910692 + 8 -0.0000935 -0.0106535 0.6910692 + 9 0.0069612 -0.0002514 -0.0106535 0.6910692 + 10 -0.0391309 0.0000554 -0.0002514 -0.0106535 0.6910692 + 11 0.3842359 -0.0002514 0.0000554 -0.0002514 -0.0106535 + 12 -0.0391309 -0.0106535 -0.0002514 0.0000554 -0.0002514 + + 11 12 + + 11 0.6910692 + 12 -0.0106535 0.6910692 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.010882 -0.010882 6.071966 -0.071966 + 2 C 6.010882 -0.010882 6.081823 -0.081823 + 3 C 6.010882 -0.010882 6.081823 -0.081823 + 4 C 6.010882 -0.010882 6.071966 -0.071966 + 5 C 6.010882 -0.010882 6.081823 -0.081823 + 6 C 6.010882 -0.010882 6.081823 -0.081823 + 7 H 0.989118 0.010882 0.919169 0.080831 + 8 H 0.989118 0.010882 0.919169 0.080831 + 9 H 0.989118 0.010882 0.926049 0.073951 + 10 H 0.989118 0.010882 0.919169 0.080831 + 11 H 0.989118 0.010882 0.919169 0.080831 + 12 H 0.989118 0.010882 0.926049 0.073951 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01 + 2 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01 + 3 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01 + 4 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01 + 5 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01 + 6 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01 + 7 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 8 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 11 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 12 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.393 1.363 1 4 2.785 0.066 1 6 1.393 1.363 + 1 12 1.081 0.917 2 3 1.393 1.363 2 5 2.785 0.066 + 2 7 1.081 0.917 3 4 1.393 1.363 3 6 2.785 0.066 + 3 8 1.081 0.917 4 5 1.393 1.363 4 9 1.081 0.917 + 5 6 1.393 1.363 5 10 1.081 0.917 6 11 1.081 0.917 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.087 3.730 0.357 + 2 C 4.087 3.730 0.357 + 3 C 4.087 3.730 0.357 + 4 C 4.087 3.730 0.357 + 5 C 4.087 3.730 0.357 + 6 C 4.087 3.730 0.357 + 7 H 0.993 0.927 0.066 + 8 H 0.993 0.927 0.066 + 9 H 0.993 0.927 0.066 + 10 H 0.993 0.927 0.066 + 11 H 0.993 0.927 0.066 + 12 H 0.993 0.927 0.066 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 -0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 380.3 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 384.0 SECONDS, CPU UTILIZATION IS 99.04% + 94221842 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:54:29 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 363.873 + 16.429 = 380.302 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-9.local were: +-rw-rw-r-- 1 scemama scemama 788054 Jul 26 16:54 /state/partition1/1174851/benzene.dat +-rw-rw-r-- 1 scemama scemama 1175 Jul 26 16:48 /state/partition1/1174851/benzene.F05 +-rw-rw-r-- 1 scemama scemama 151033424 Jul 26 16:48 /state/partition1/1174851/benzene.F08 +-rw-rw-r-- 1 scemama scemama 50271560 Jul 26 16:48 /state/partition1/1174851/benzene.F09 +-rw-rw-r-- 1 scemama scemama 2552160 Jul 26 16:54 /state/partition1/1174851/benzene.F10 +-rw-rw-r-- 1 scemama scemama 8549376 Jul 26 16:49 /state/partition1/1174851/benzene.F70 +-rw-rw-r-- 1 scemama scemama 155793600 Jul 26 16:49 /state/partition1/1174851/benzene.F71 +-rw-rw-r-- 1 scemama scemama 1698801984 Jul 26 16:48 /state/partition1/1174851/benzene.F72 +-rw-rw-r-- 1 scemama scemama 78120 Jul 26 16:50 /state/partition1/1174851/benzene.F73 +-rw-rw-r-- 1 scemama scemama 217954800 Jul 26 16:50 /state/partition1/1174851/benzene.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:48 /state/partition1/1174851/benzene.F75 +-rw-rw-r-- 1 scemama scemama 12555000 Jul 26 16:51 /state/partition1/1174851/benzene.F76 +-rw-rw-r-- 1 scemama scemama 482614200 Jul 26 16:51 /state/partition1/1174851/benzene.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F81 +-rw-rw-r-- 1 scemama scemama 15568200 Jul 26 16:50 /state/partition1/1174851/benzene.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:49 /state/partition1/1174851/benzene.F85 +-rw-rw-r-- 1 scemama scemama 598441608 Jul 26 16:50 /state/partition1/1174851/benzene.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F88 +-rw-rw-r-- 1 scemama scemama 15579360 Jul 26 16:50 /state/partition1/1174851/benzene.F89 +-rw-rw-r-- 1 scemama scemama 1107072 Jul 26 16:50 /state/partition1/1174851/benzene.F90 +-rw-rw-r-- 1 scemama scemama 4151520 Jul 26 16:50 /state/partition1/1174851/benzene.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:50 /state/partition1/1174851/benzene.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:50 /state/partition1/1174851/benzene.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:50 /state/partition1/1174851/benzene.F94 +-rw-rw-r-- 1 scemama scemama 55800 Jul 26 16:50 /state/partition1/1174851/benzene.F95 +-rw-rw-r-- 1 scemama scemama 77841000 Jul 26 16:50 /state/partition1/1174851/benzene.F96 +-rw-rw-r-- 1 scemama scemama 31158720 Jul 26 16:50 /state/partition1/1174851/benzene.F97 +-rw-rw-r-- 1 scemama scemama 55800 Jul 26 16:50 /state/partition1/1174851/benzene.F98 +-rw-rw-r-- 1 scemama scemama 77841000 Jul 26 16:50 /state/partition1/1174851/benzene.F99 diff --git a/output/CRCC23/cyclopentadiene.inp b/output/CRCC23/cyclopentadiene.inp new file mode 100644 index 0000000..cc626c5 --- /dev/null +++ b/output/CRCC23/cyclopentadiene.inp @@ -0,0 +1,48 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 -1.23358114 +C 6.0 0.00000000 1.17587987 -0.30094937 +C 6.0 0.00000000 -1.17587987 -0.30094937 +C 6.0 0.00000000 0.73298691 0.97248442 +C 6.0 0.00000000 -0.73298691 0.97248442 +H 1.0 0.87912477 0.00000000 -1.88606325 +H 1.0 -0.87912477 0.00000000 -1.88606325 +H 1.0 0.00000000 2.20428981 -0.62504626 +H 1.0 0.00000000 -2.20428981 -0.62504626 +H 1.0 0.00000000 1.34683318 1.85927632 +H 1.0 0.00000000 -1.34683318 1.85927632 + $END diff --git a/output/CRCC23/cyclopentadiene.out b/output/CRCC23/cyclopentadiene.out new file mode 100644 index 0000000..5a6babf --- /dev/null +++ b/output/CRCC23/cyclopentadiene.out @@ -0,0 +1,5819 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-6.local +under operating system Linux at Mon Jul 26 16:31:32 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-6 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174833 +GAMESS supplementary output files will be written to /state/partition1/1174833 +Copying input file cyclopentadiene.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x cyclopentadiene + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:31:33 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.23358114 + INPUT CARD>C 6.0 0.00000000 1.17587987 -0.30094937 + INPUT CARD>C 6.0 0.00000000 -1.17587987 -0.30094937 + INPUT CARD>C 6.0 0.00000000 0.73298691 0.97248442 + INPUT CARD>C 6.0 0.00000000 -0.73298691 0.97248442 + INPUT CARD>H 1.0 0.87912477 0.00000000 -1.88606325 + INPUT CARD>H 1.0 -0.87912477 0.00000000 -1.88606325 + INPUT CARD>H 1.0 0.00000000 2.20428981 -0.62504626 + INPUT CARD>H 1.0 0.00000000 -2.20428981 -0.62504626 + INPUT CARD>H 1.0 0.00000000 1.34683318 1.85927632 + INPUT CARD>H 1.0 0.00000000 -1.34683318 1.85927632 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 -2.3311303382 + C 6.0 0.0000000000 2.2220907488 -0.5687118455 + C 6.0 0.0000000000 -2.2220907488 -0.5687118455 + C 6.0 0.0000000000 1.3851444125 1.8377290811 + C 6.0 0.0000000000 -1.3851444125 1.8377290811 + H 1.0 1.6613049243 0.0000000000 -3.5641427380 + H 1.0 -1.6613049243 0.0000000000 -3.5641427380 + H 1.0 0.0000000000 4.1655037384 -1.1811661611 + H 1.0 0.0000000000 -4.1655037384 -1.1811661611 + H 1.0 0.0000000000 2.5451456614 3.5135227803 + H 1.0 0.0000000000 -2.5451456614 3.5135227803 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 1.5008316 * 1.5008316 * 2.3246494 * 2.3246494 * + 2 C 1.5008316 * 0.0000000 2.3517597 * 1.3482536 * 2.2946472 * + 3 C 1.5008316 * 2.3517597 * 0.0000000 2.2946472 * 1.3482536 * + 4 C 2.3246494 * 1.3482536 * 2.2946472 * 0.0000000 1.4659738 * + 5 C 2.3246494 * 2.2946472 * 1.3482536 * 1.4659738 * 0.0000000 + 6 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923 + 7 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923 + 8 H 2.2867462 * 1.0782698 * 3.3956716 2.1718279 * 3.3436057 + 9 H 2.2867462 * 3.3956716 1.0782698 * 3.3436057 2.1718279 * + 10 H 3.3733851 2.1669795 * 3.3212432 1.0785208 * 2.2609846 * + 11 H 3.3733851 3.3212432 2.1669795 * 2.2609846 * 1.0785208 * + + 6 H 7 H 8 H 9 H 10 H + + 1 C 1.0948028 * 1.0948028 * 2.2867462 * 2.2867462 * 3.3733851 + 2 C 2.1605878 * 2.1605878 * 1.0782698 * 3.3956716 2.1669795 * + 3 C 2.1605878 * 2.1605878 * 3.3956716 1.0782698 * 3.3212432 + 4 C 3.0791923 3.0791923 2.1718279 * 3.3436057 1.0785208 * + 5 C 3.0791923 3.0791923 3.3436057 2.1718279 * 2.2609846 * + 6 H 0.0000000 1.7582495 * 2.6873626 * 2.6873626 * 4.0760751 + 7 H 1.7582495 * 0.0000000 2.6873626 * 2.6873626 * 4.0760751 + 8 H 2.6873626 * 2.6873626 * 0.0000000 4.4085796 2.6281344 * + 9 H 2.6873626 * 2.6873626 * 4.4085796 0.0000000 4.3338589 + 10 H 4.0760751 4.0760751 2.6281344 * 4.3338589 0.0000000 + 11 H 4.0760751 4.0760751 4.3338589 2.6281344 * 2.6936664 * + + 11 H + + 1 C 3.3733851 + 2 C 3.3212432 + 3 C 2.1669795 * + 4 C 2.2609846 * + 5 C 1.0785208 * + 6 H 4.0760751 + 7 H 4.0760751 + 8 H 4.3338589 + 9 H 2.6281344 * + 10 H 2.6936664 * + 11 H 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + C + + 25 S 89 6665.0000000 0.000691583963 + 25 S 90 1000.0000000 0.005325796153 + 25 S 91 228.0000000 0.027060721042 + 25 S 92 64.7100000 0.101656846141 + 25 S 93 21.0600000 0.274574823617 + 25 S 94 7.4950000 0.448294318924 + 25 S 95 2.7970000 0.284902610715 + 25 S 96 0.5215000 0.015194859206 + + 26 S 97 6665.0000000 -0.000293269653 + 26 S 98 1000.0000000 -0.002318035474 + 26 S 99 228.0000000 -0.011499786039 + 26 S 100 64.7100000 -0.046826727010 + 26 S 101 21.0600000 -0.128466168750 + 26 S 102 7.4950000 -0.301266272463 + 26 S 103 2.7970000 -0.255630702330 + 26 S 104 0.5215000 1.093793361012 + + 27 S 105 0.1596000 1.000000000000 + + 28 P 106 9.4390000 0.056979251590 + 28 P 107 2.0020000 0.313207211501 + 28 P 108 0.5456000 0.760376741738 + + 29 P 109 0.1517000 1.000000000000 + + 30 D 110 0.5500000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + H + + 43 S 131 13.0100000 0.033498726390 + 43 S 132 1.9620000 0.234800801174 + 43 S 133 0.4446000 0.813682957883 + + 44 S 134 0.1220000 1.000000000000 + + 45 P 135 0.7270000 1.000000000000 + + H + + 46 S 136 13.0100000 0.033498726390 + 46 S 137 1.9620000 0.234800801174 + 46 S 138 0.4446000 0.813682957883 + + 47 S 139 0.1220000 1.000000000000 + + 48 P 140 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 11 + THE NUCLEAR REPULSION ENERGY IS 156.8900274119 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 105 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 100 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 100 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 91931 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 105 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 100 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14853 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8530 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3107 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3792 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12144 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10916 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7927 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 7078 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8350 + II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1357 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12616 + II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7534 + II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 9876 + II,JST,KST,LST = 27 1 1 1 NREC = 66 INTLOC = 849 + II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC =10368 + II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =12002 + II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =12768 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5484 + II,JST,KST,LST = 32 1 1 1 NREC = 153 INTLOC =13037 + II,JST,KST,LST = 33 1 1 1 NREC = 169 INTLOC = 52 + II,JST,KST,LST = 34 1 1 1 NREC = 217 INTLOC = 6934 + II,JST,KST,LST = 35 1 1 1 NREC = 234 INTLOC =13031 + II,JST,KST,LST = 36 1 1 1 NREC = 253 INTLOC = 89 + II,JST,KST,LST = 37 1 1 1 NREC = 310 INTLOC = 7764 + II,JST,KST,LST = 38 1 1 1 NREC = 324 INTLOC =14861 + II,JST,KST,LST = 39 1 1 1 NREC = 340 INTLOC = 2754 + II,JST,KST,LST = 40 1 1 1 NREC = 384 INTLOC =14052 + II,JST,KST,LST = 41 1 1 1 NREC = 401 INTLOC = 5134 + II,JST,KST,LST = 42 1 1 1 NREC = 419 INTLOC = 1833 + II,JST,KST,LST = 43 1 1 1 NREC = 468 INTLOC =11930 + II,JST,KST,LST = 44 1 1 1 NREC = 486 INTLOC =13772 + II,JST,KST,LST = 45 1 1 1 NREC = 507 INTLOC = 7782 + II,JST,KST,LST = 46 1 1 1 NREC = 558 INTLOC = 5466 + II,JST,KST,LST = 47 1 1 1 NREC = 579 INTLOC = 1213 + II,JST,KST,LST = 48 1 1 1 NREC = 602 INTLOC = 9924 + SCHWARZ INEQUALITY TEST SKIPPED 16328 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9893894 + 660 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.13 TOTAL CPU TIME = 2.2 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 96.43% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 156.8900274119 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1476 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 114549 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -192.3458535296 -192.3458535296 0.189870747 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -192.7735788815 -0.4277253519 0.066165098 0.062056201 0.000000000 0.000000000 + 3 2 0 -192.8022982337 -0.0287193522 0.021772790 0.016519214 0.000000000 0.000000000 + 4 3 0 -192.8080734237 -0.0057751900 0.005590718 0.002545068 0.000000000 0.000000000 + 5 4 0 -192.8082913692 -0.0002179455 0.002466244 0.001831274 0.000000000 0.000000000 + 6 5 0 -192.8083153807 -0.0000240115 0.000730711 0.000592113 0.000000000 0.000000000 + 7 6 0 -192.8083194896 -0.0000041088 0.000289216 0.000139928 0.000000000 0.000000000 + 8 7 0 -192.8083197635 -0.0000002740 0.000086360 0.000039968 0.000000000 0.000000000 + 9 8 0 -192.8083197842 -0.0000000207 0.000015859 0.000007217 0.000000000 0.000000000 + 10 9 0 -192.8083197854 -0.0000000012 0.000003798 0.000001166 0.000000000 0.000000000 + 11 10 0 -192.8083197854 -0.0000000000 0.000000982 0.000000286 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.76 TOTAL CPU TIME = 3.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 94.46% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00532 1.87264 + 2 C 1 S 0.65506 0.46091 + 3 C 1 S 0.32664 0.26958 + 4 C 1 X 0.67665 0.60364 + 5 C 1 Y 0.67496 0.60044 + 6 C 1 Z 0.70253 0.62110 + 7 C 1 X 0.30459 0.42819 + 8 C 1 Y 0.24716 0.33118 + 9 C 1 Z 0.27655 0.34875 + 10 C 1 XX 0.00807 0.14365 + 11 C 1 YY 0.01947 0.15316 + 12 C 1 ZZ 0.01243 0.14072 + 13 C 1 XY 0.01896 0.02879 + 14 C 1 XZ 0.02427 0.05334 + 15 C 1 YZ 0.00000 0.04944 + 16 C 2 S 2.00427 1.87012 + 17 C 2 S 0.65792 0.48092 + 18 C 2 S 0.51015 0.27635 + 19 C 2 X 0.53340 0.48879 + 20 C 2 Y 0.70906 0.62484 + 21 C 2 Z 0.74310 0.66391 + 22 C 2 X 0.45780 0.46180 + 23 C 2 Y 0.21801 0.34901 + 24 C 2 Z 0.19135 0.30858 + 25 C 2 XX 0.01881 0.08805 + 26 C 2 YY 0.01042 0.18968 + 27 C 2 ZZ 0.00470 0.18282 + 28 C 2 XY 0.01719 0.00883 + 29 C 2 XZ 0.02823 0.03332 + 30 C 2 YZ 0.00000 0.06815 + 31 C 3 S 2.00427 1.87012 + 32 C 3 S 0.65792 0.48092 + 33 C 3 S 0.51015 0.27635 + 34 C 3 X 0.53340 0.48879 + 35 C 3 Y 0.70906 0.62484 + 36 C 3 Z 0.74310 0.66391 + 37 C 3 X 0.45780 0.46180 + 38 C 3 Y 0.21801 0.34901 + 39 C 3 Z 0.19135 0.30858 + 40 C 3 XX 0.01881 0.08805 + 41 C 3 YY 0.01042 0.18968 + 42 C 3 ZZ 0.00470 0.18282 + 43 C 3 XY 0.01719 0.00883 + 44 C 3 XZ 0.02823 0.03332 + 45 C 3 YZ 0.00000 0.06815 + 46 C 4 S 2.00420 1.86891 + 47 C 4 S 0.66108 0.48151 + 48 C 4 S 0.46850 0.27470 + 49 C 4 X 0.53428 0.48246 + 50 C 4 Y 0.71150 0.63036 + 51 C 4 Z 0.74920 0.66181 + 52 C 4 X 0.44597 0.46348 + 53 C 4 Y 0.19595 0.31977 + 54 C 4 Z 0.16439 0.33356 + 55 C 4 XX 0.02077 0.08771 + 56 C 4 YY 0.01130 0.17947 + 57 C 4 ZZ 0.01012 0.19725 + 58 C 4 XY 0.01238 0.02449 + 59 C 4 XZ 0.02672 0.02173 + 60 C 4 YZ 0.00000 0.07116 + 61 C 5 S 2.00420 1.86891 + 62 C 5 S 0.66108 0.48151 + 63 C 5 S 0.46850 0.27470 + 64 C 5 X 0.53428 0.48246 + 65 C 5 Y 0.71150 0.63036 + 66 C 5 Z 0.74920 0.66181 + 67 C 5 X 0.44597 0.46348 + 68 C 5 Y 0.19595 0.31977 + 69 C 5 Z 0.16439 0.33356 + 70 C 5 XX 0.02077 0.08771 + 71 C 5 YY 0.01130 0.17947 + 72 C 5 ZZ 0.01012 0.19725 + 73 C 5 XY 0.01238 0.02449 + 74 C 5 XZ 0.02672 0.02173 + 75 C 5 YZ 0.00000 0.07116 + 76 H 6 S 0.74681 0.59718 + 77 H 6 S 0.16243 0.24282 + 78 H 6 X 0.01610 0.03081 + 79 H 6 Y 0.00428 0.01648 + 80 H 6 Z 0.01057 0.02371 + 81 H 7 S 0.74681 0.59718 + 82 H 7 S 0.16243 0.24282 + 83 H 7 X 0.01610 0.03081 + 84 H 7 Y 0.00428 0.01648 + 85 H 7 Z 0.01057 0.02371 + 86 H 8 S 0.75738 0.59710 + 87 H 8 S 0.18993 0.25083 + 88 H 8 X 0.00610 0.01966 + 89 H 8 Y 0.02077 0.03950 + 90 H 8 Z 0.00574 0.01721 + 91 H 9 S 0.75738 0.59710 + 92 H 9 S 0.18993 0.25083 + 93 H 9 X 0.00610 0.01966 + 94 H 9 Y 0.02077 0.03950 + 95 H 9 Z 0.00574 0.01721 + 96 H 10 S 0.75984 0.59441 + 97 H 10 S 0.19060 0.25060 + 98 H 10 X 0.00591 0.01803 + 99 H 10 Y 0.01010 0.02398 + 100 H 10 Z 0.01636 0.03135 + 101 H 11 S 0.75984 0.59441 + 102 H 11 S 0.19060 0.25060 + 103 H 11 X 0.00591 0.01803 + 104 H 11 Y 0.01010 0.02398 + 105 H 11 Z 0.01636 0.03135 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.5705314 + 2 0.4217171 4.8741645 + 3 0.4217171 -0.1166534 4.8741645 + 4 -0.0937936 0.6410975 -0.0721496 4.7521167 + 5 -0.0937936 -0.0721496 0.6410975 0.4193778 4.7521167 + 6 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619 + 7 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619 + 8 -0.0308851 0.4233843 0.0037370 -0.0260481 0.0049321 + 9 -0.0308851 0.0037370 0.4233843 0.0049321 -0.0260481 + 10 0.0062395 -0.0336929 0.0051159 0.4282261 -0.0385285 + 11 0.0062395 0.0051159 -0.0336929 -0.0385285 0.4282261 + + 6 7 8 9 10 + + 6 0.6200276 + 7 -0.0255014 0.6200276 + 8 -0.0002707 -0.0002707 0.6105430 + 9 -0.0002707 -0.0002707 -0.0001006 0.6105430 + 10 -0.0001971 -0.0001971 -0.0049540 -0.0001532 0.6240440 + 11 -0.0001971 -0.0001971 -0.0001532 -0.0049540 -0.0030992 + + 11 + + 11 0.6240440 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.952674 0.047326 6.105536 -0.105536 + 2 C 6.104402 -0.104402 6.095201 -0.095201 + 3 C 6.104402 -0.104402 6.095201 -0.095201 + 4 C 6.016354 -0.016354 6.098370 -0.098370 + 5 C 6.016354 -0.016354 6.098370 -0.098370 + 6 H 0.940189 0.059811 0.910990 0.089010 + 7 H 0.940189 0.059811 0.910990 0.089010 + 8 H 0.979914 0.020086 0.924294 0.075706 + 9 H 0.979914 0.020086 0.924294 0.075706 + 10 H 0.982804 0.017196 0.918378 0.081622 + 11 H 0.982804 0.017196 0.918378 0.081622 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 2.99 2.88 0.08 0.00 0.00 0.00 0.00 5.95 + 2 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10 + 3 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10 + 4 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02 + 5 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02 + 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.501 1.059 1 3 1.501 1.059 1 6 1.095 0.942 + 1 7 1.095 0.942 2 3 2.352 0.050 2 4 1.348 1.845 + 2 8 1.078 0.990 3 5 1.348 1.845 3 9 1.078 0.990 + 4 5 1.466 1.102 4 10 1.079 0.991 5 11 1.079 0.991 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.953 3.953 -0.000 + 2 C 3.945 3.945 0.000 + 3 C 3.945 3.945 -0.000 + 4 C 3.920 3.920 -0.000 + 5 C 3.920 3.920 0.000 + 6 H 0.966 0.966 0.000 + 7 H 0.966 0.966 -0.000 + 8 H 0.999 0.999 0.000 + 9 H 0.999 0.999 -0.000 + 10 H 0.990 0.990 -0.000 + 11 H 0.990 0.990 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.362318 0.362318 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 93.59% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 100 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 100 + TOTAL NUMBER OF MOLECULAR ORBITALS = 100 + TOTAL NUMBER OF ATOMIC ORBITALS = 105 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -237.1730628926 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 55626212 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 55626212 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 28162937 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 48 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.65 SECONDS. + PASS # 2 TOOK 3.49 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2670199 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.29 TOTAL CPU TIME = 10.2 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 96.97% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39728496 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7749152 WORDS. + 2670199 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 25945 [AJ|KL] TYPE, + 81496 [AB|IJ] TYPE, 148162 [IA|BJ] TYPE, + 933113 [AB|CI] TYPE, 1480261 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.64 TOTAL CPU TIME = 11.9 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 97.37% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 12483382 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.6841928581 CONV.: 8.9376E-03 + ITER: 2 CCSD CORR. ENERGY: -0.6977182320 CONV.: -9.9486E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7010104423 CONV.: -3.6158E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7022502306 CONV.: -1.9196E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7023106708 CONV.: -1.8954E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7035998052 CONV.: -1.4197E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7062981146 CONV.: -3.6580E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7071143800 CONV.: -5.0153E-04 + ITER: 9 CCSD CORR. ENERGY: -0.7072305336 CONV.: -1.0397E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7072361621 CONV.: -4.7551E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7072361347 CONV.: -1.0257E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7072373856 CONV.: 5.2510E-06 + ITER: 13 CCSD CORR. ENERGY: -0.7072374124 CONV.: -1.4933E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7072375229 CONV.: -5.6572E-07 + ITER: 15 CCSD CORR. ENERGY: -0.7072375426 CONV.: -2.0602E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7072375523 CONV.: -8.9154E-08 + ITER: 17 CCSD CORR. ENERGY: -0.7072375553 CONV.: -8.9154E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.6633747792 + CCSD CORRELATION ENERGY: -0.7072375553 + + T1 DIAGNOSTIC = 0.01031809 + NORM OF THE T1 VECTOR= 0.05261216 + NORM OF THE T2 VECTOR= 0.49241772 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.025235 FOR I= 18 -> A= 36 + T1 AMPLITUDE IS 0.015766 FOR I= 17 -> A= 34 + T1 AMPLITUDE IS -0.014180 FOR I= 18 -> A= 58 + T1 AMPLITUDE IS -0.012040 FOR I= 17 -> A= 53 + T1 AMPLITUDE IS -0.011365 FOR I= 17 -> A= 19 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.097474 FOR I,J= 18 18 -> A,B= 19 19 + T2 AMPLITUDE IS 0.062851 FOR I,J= 17 18 -> A,B= 19 23 + T2 AMPLITUDE IS -0.056108 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS -0.054263 FOR I,J= 17 17 -> A,B= 19 19 + T2 AMPLITUDE IS -0.043875 FOR I,J= 17 17 -> A,B= 23 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 43.21 TOTAL CPU TIME = 55.1 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 55.7 SECONDS, CPU UTILIZATION IS 98.94% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -192.8083197854 + MBPT(2) ENERGY: -193.4716945646 CORR.E= -0.6633747792 + CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 8856574 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 16024358 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 9036728 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 9216882 WORDS. + MEMORY USAGE BY WDEX: 8856574 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY INTQUAT2: 11129286 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY BAR3: 2562664 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY DENR3: 1739191 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY DENCI3: 1732203 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY EXTIB: 3410134 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 16822121 NEEDED, 39999905 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.024790077 + 2 0.004629576 + 3 0.001484623 + 4 0.000569998 + 5 0.000184088 + 6 0.000117287 + 7 0.000036167 + 8 0.000014321 + 9 0.000004067 + 10 0.000001832 + 11 0.000000666 + 12 0.000000239 + 13 0.000000097 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0500986291 FOR I,J -> A,B = 12 12 14 14 + LA2= 0.0590655823 FOR I,J -> A,B = 13 12 18 14 + LA2= -0.0908829871 FOR I,J -> A,B = 13 13 14 14 + LA2= 0.0590655823 FOR I,J -> A,B = 12 13 14 18 + LA2= -0.0517917224 FOR I,J -> A,B = 13 13 18 18 + MEMORY USAGE BY DAVPR: 12272367 NEEDED, 39999905 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 5206095 NEEDED, 39999905 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.147319685 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9794 1.9737 1.9735 1.9652 1.9642 1.9638 1.9591 1.9587 1.9533 1.9544 + 1.9516 1.9303 1.9083 0.0768 0.0232 0.0199 0.0212 0.0542 0.0184 0.0248 + 0.0221 0.0301 0.0282 0.0077 0.0093 0.0094 0.0198 0.0096 0.0087 0.0085 + 0.0094 0.0001 0.0244 0.0097 0.0111 0.0041 0.0002 0.0008 0.0001 0.0001 + 0.0058 0.0002 0.0170 0.0006 0.0002 0.0036 0.0080 0.0054 0.0031 0.0049 + 0.0064 0.0034 0.0043 0.0038 0.0023 0.0014 0.0028 0.0020 0.0028 0.0019 + 0.0037 0.0014 0.0017 0.0014 0.0010 0.0012 0.0019 0.0013 0.0009 0.0007 + 0.0011 0.0009 0.0004 0.0010 0.0013 0.0029 0.0004 0.0002 0.0006 0.0002 + 0.0006 0.0008 0.0006 0.0007 0.0004 0.0004 0.0001 0.0001 0.0005 0.0003 + 0.0014 0.0002 0.0004 0.0015 0.0003 + THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 25.44 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.56 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. 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0.000000 1.848369 0.000000 + 83 H 7 X -0.345623 0.688915 0.000000 0.775220 0.000000 + 84 H 7 Y 0.000000 0.000000 -0.138326 -0.000000 -0.259078 + 85 H 7 Z -0.093970 0.702041 0.000000 0.155386 0.000000 + 86 H 8 S -0.618292 0.000000 0.462742 -0.366881 -0.352719 + 87 H 8 S -0.904266 -0.000000 0.940687 -1.076132 0.039090 + 88 H 8 X 0.000000 0.084525 0.000000 -0.000000 0.000000 + 89 H 8 Y 0.771843 -0.000000 -0.584949 0.375703 0.247226 + 90 H 8 Z -0.161656 0.000000 -0.088317 -0.153371 -0.510507 + 91 H 9 S -0.618292 -0.000000 -0.462742 -0.366881 0.352719 + 92 H 9 S -0.904266 -0.000000 -0.940687 -1.076132 -0.039090 + 93 H 9 X 0.000000 0.084525 0.000000 -0.000000 0.000000 + 94 H 9 Y -0.771843 -0.000000 -0.584949 -0.375703 0.247226 + 95 H 9 Z -0.161656 -0.000000 0.088317 -0.153371 0.510507 + 96 H 10 S 0.400189 -0.000000 -0.735221 0.148135 0.494117 + 97 H 10 S 0.594116 0.000000 -1.313192 0.258785 -0.028733 + 98 H 10 X -0.000000 -0.030345 -0.000000 0.000000 -0.000000 + 99 H 10 Y -0.159198 0.000000 0.699204 -0.088973 -0.048918 + 100 H 10 Z -0.424628 0.000000 0.417047 -0.099385 -0.700328 + 101 H 11 S 0.400189 0.000000 0.735221 0.148135 -0.494117 + 102 H 11 S 0.594116 -0.000000 1.313192 0.258785 0.028733 + 103 H 11 X -0.000000 -0.030345 -0.000000 0.000000 -0.000000 + 104 H 11 Y 0.159198 0.000000 0.699204 0.088973 -0.048918 + 105 H 11 Z -0.424628 -0.000000 -0.417047 -0.099385 0.700328 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 32.56 TOTAL CPU TIME = 87.6 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.7 SECONDS, CPU UTILIZATION IS 98.85% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 17341934 + MEMORY REQUIRED FOR XINTRIPL= 17162846 + MEMORY REQUIRED FOR XINTRIH= 10534458 + MEMORY REQUIRED FOR DEN12CR= 2274844 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 29602515 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -193.5155573407 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.024649, TOTAL E= -193.5402062615 + GROUND STATE CR-CC(2,3),B CORRECTION -0.023402, TOTAL E= -193.5389593153 + GROUND STATE CR-CC(2,3),C CORRECTION -0.028413, TOTAL E= -193.5439701899 + GROUND STATE CR-CC(2,3),D CORRECTION -0.028390, TOTAL E= -193.5439476033 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.017683, TOTAL E= -193.5332399478 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.016754, TOTAL E= -193.5323110005 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.020483, TOTAL E= -193.5360406046 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.020466, TOTAL E= -193.5360235817 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.018390, TOTAL E= -193.5339477187 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.017460, TOTAL E= -193.5330177603 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021194, TOTAL E= -193.5367514224 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.021177, TOTAL E= -193.5367343809 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -193.5402062615 CORR.E= -0.7318864761 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -193.5439476033 CORR.E= -0.7356278178 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 91.1 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 91.08 TOTAL CPU TIME = 178.7 ( 3.0 MIN) + TOTAL WALL CLOCK TIME= 179.9 SECONDS, CPU UTILIZATION IS 99.37% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00532 1.87275 + 2 C 1 S 0.66862 0.46746 + 3 C 1 S 0.30444 0.26641 + 4 C 1 X 0.68550 0.60714 + 5 C 1 Y 0.68068 0.60268 + 6 C 1 Z 0.70630 0.62187 + 7 C 1 X 0.28983 0.41883 + 8 C 1 Y 0.25963 0.33097 + 9 C 1 Z 0.28150 0.34508 + 10 C 1 XX 0.01356 0.14481 + 11 C 1 YY 0.02085 0.15193 + 12 C 1 ZZ 0.01722 0.14198 + 13 C 1 XY 0.02168 0.03328 + 14 C 1 XZ 0.02462 0.05693 + 15 C 1 YZ 0.00000 0.05130 + 16 C 2 S 2.00426 1.87024 + 17 C 2 S 0.66918 0.48545 + 18 C 2 S 0.47957 0.27288 + 19 C 2 X 0.57064 0.52016 + 20 C 2 Y 0.70897 0.62079 + 21 C 2 Z 0.73799 0.65726 + 22 C 2 X 0.42141 0.43104 + 23 C 2 Y 0.19711 0.34304 + 24 C 2 Z 0.19986 0.30761 + 25 C 2 XX 0.02157 0.09305 + 26 C 2 YY 0.01382 0.18858 + 27 C 2 ZZ 0.00923 0.18134 + 28 C 2 XY 0.01833 0.01353 + 29 C 2 XZ 0.02990 0.03481 + 30 C 2 YZ 0.00000 0.07164 + 31 C 3 S 2.00426 1.87024 + 32 C 3 S 0.66918 0.48545 + 33 C 3 S 0.47957 0.27288 + 34 C 3 X 0.57064 0.52016 + 35 C 3 Y 0.70897 0.62079 + 36 C 3 Z 0.73799 0.65726 + 37 C 3 X 0.42141 0.43104 + 38 C 3 Y 0.19711 0.34304 + 39 C 3 Z 0.19986 0.30761 + 40 C 3 XX 0.02157 0.09305 + 41 C 3 YY 0.01382 0.18858 + 42 C 3 ZZ 0.00923 0.18134 + 43 C 3 XY 0.01833 0.01353 + 44 C 3 XZ 0.02990 0.03481 + 45 C 3 YZ 0.00000 0.07164 + 46 C 4 S 2.00419 1.86902 + 47 C 4 S 0.67259 0.48657 + 48 C 4 S 0.44370 0.27166 + 49 C 4 X 0.56728 0.51045 + 50 C 4 Y 0.71080 0.62683 + 51 C 4 Z 0.74699 0.65635 + 52 C 4 X 0.41190 0.43360 + 53 C 4 Y 0.19891 0.31768 + 54 C 4 Z 0.15394 0.32963 + 55 C 4 XX 0.02296 0.09279 + 56 C 4 YY 0.01370 0.17751 + 57 C 4 ZZ 0.01401 0.19559 + 58 C 4 XY 0.01388 0.02815 + 59 C 4 XZ 0.02966 0.02406 + 60 C 4 YZ 0.00000 0.07493 + 61 C 5 S 2.00419 1.86902 + 62 C 5 S 0.67259 0.48657 + 63 C 5 S 0.44370 0.27166 + 64 C 5 X 0.56728 0.51045 + 65 C 5 Y 0.71080 0.62683 + 66 C 5 Z 0.74699 0.65635 + 67 C 5 X 0.41190 0.43360 + 68 C 5 Y 0.19891 0.31768 + 69 C 5 Z 0.15394 0.32963 + 70 C 5 XX 0.02296 0.09279 + 71 C 5 YY 0.01370 0.17751 + 72 C 5 ZZ 0.01401 0.19559 + 73 C 5 XY 0.01388 0.02815 + 74 C 5 XZ 0.02966 0.02406 + 75 C 5 YZ 0.00000 0.07493 + 76 H 6 S 0.73612 0.58703 + 77 H 6 S 0.16942 0.24276 + 78 H 6 X 0.01582 0.03338 + 79 H 6 Y 0.00630 0.01910 + 80 H 6 Z 0.01145 0.02656 + 81 H 7 S 0.73612 0.58703 + 82 H 7 S 0.16942 0.24276 + 83 H 7 X 0.01582 0.03338 + 84 H 7 Y 0.00630 0.01910 + 85 H 7 Z 0.01145 0.02656 + 86 H 8 S 0.74922 0.58900 + 87 H 8 S 0.20764 0.25454 + 88 H 8 X 0.00787 0.02181 + 89 H 8 Y 0.01923 0.04164 + 90 H 8 Z 0.00720 0.01997 + 91 H 9 S 0.74922 0.58900 + 92 H 9 S 0.20764 0.25454 + 93 H 9 X 0.00787 0.02181 + 94 H 9 Y 0.01923 0.04164 + 95 H 9 Z 0.00720 0.01997 + 96 H 10 S 0.75155 0.58628 + 97 H 10 S 0.20784 0.25414 + 98 H 10 X 0.00769 0.02022 + 99 H 10 Y 0.01059 0.02652 + 100 H 10 Z 0.01582 0.03409 + 101 H 11 S 0.75155 0.58628 + 102 H 11 S 0.20784 0.25414 + 103 H 11 X 0.00769 0.02022 + 104 H 11 Y 0.01059 0.02652 + 105 H 11 Z 0.01582 0.03409 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.7850004 + 2 0.3528553 5.0192634 + 3 0.3528553 -0.0984045 5.0192634 + 4 -0.0795001 0.5349674 -0.0473568 4.9267063 + 5 -0.0795001 -0.0473568 0.5349674 0.3424217 4.9267063 + 6 0.3521251 -0.0181291 -0.0181291 0.0007664 0.0007664 + 7 0.3521251 -0.0181291 -0.0181291 0.0007664 0.0007664 + 8 -0.0364324 0.3881283 0.0043146 -0.0316507 0.0066935 + 9 -0.0364324 0.0043146 0.3881283 0.0066935 -0.0316507 + 10 0.0083269 -0.0415978 0.0059287 0.3937628 -0.0430700 + 11 0.0083269 0.0059287 -0.0415978 -0.0430700 0.3937628 + + 6 7 8 9 10 + + 6 0.6492639 + 7 -0.0265042 0.6492639 + 8 -0.0002832 -0.0002832 0.6673592 + 9 -0.0002832 -0.0002832 -0.0001386 0.6673592 + 10 -0.0002394 -0.0002394 -0.0063405 -0.0002046 0.6810876 + 11 -0.0002394 -0.0002394 -0.0002046 -0.0063405 -0.0039131 + + 11 + + 11 0.6810876 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.979750 0.020250 6.113437 -0.113437 + 2 C 6.081840 -0.081840 6.091423 -0.091423 + 3 C 6.081840 -0.081840 6.091423 -0.091423 + 4 C 6.004507 -0.004507 6.094802 -0.094802 + 5 C 6.004507 -0.004507 6.094802 -0.094802 + 6 H 0.939114 0.060886 0.908836 0.091164 + 7 H 0.939114 0.060886 0.908836 0.091164 + 8 H 0.991162 0.008838 0.926968 0.073032 + 9 H 0.991162 0.008838 0.926968 0.073032 + 10 H 0.993501 0.006499 0.921253 0.078747 + 11 H 0.993501 0.006499 0.921253 0.078747 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 2.98 2.90 0.10 0.00 0.00 0.00 0.00 5.98 + 2 C 3.15 2.84 0.09 0.00 0.00 0.00 0.00 6.08 + 3 C 3.15 2.84 0.09 0.00 0.00 0.00 0.00 6.08 + 4 C 3.12 2.79 0.09 0.00 0.00 0.00 0.00 6.00 + 5 C 3.12 2.79 0.09 0.00 0.00 0.00 0.00 6.00 + 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 8 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 11 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.501 1.003 1 3 1.501 1.003 1 6 1.095 0.884 + 1 7 1.095 0.884 2 3 2.352 0.050 2 4 1.348 1.681 + 2 8 1.078 0.932 3 5 1.348 1.681 3 9 1.078 0.932 + 4 5 1.466 1.049 4 10 1.079 0.933 5 11 1.079 0.933 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.063 3.749 0.314 + 2 C 4.065 3.683 0.382 + 3 C 4.065 3.683 0.382 + 4 C 4.034 3.668 0.366 + 5 C 4.034 3.668 0.366 + 6 H 0.982 0.913 0.069 + 7 H 0.982 0.913 0.069 + 8 H 1.009 0.943 0.066 + 9 H 1.009 0.943 0.066 + 10 H 1.000 0.934 0.066 + 11 H 1.000 0.934 0.066 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.000000 -0.000000 -0.374452 0.374452 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 178.7 ( 3.0 MIN) + TOTAL WALL CLOCK TIME= 179.9 SECONDS, CPU UTILIZATION IS 99.36% + 39728591 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:34:33 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 168.697 + 10.50 = 178.747 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-6.local were: +-rw-rw-r-- 1 scemama scemama 607894 Jul 26 16:34 /state/partition1/1174833/cyclopentadiene.dat +-rw-rw-r-- 1 scemama scemama 1101 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F05 +-rw-rw-r-- 1 scemama scemama 118810560 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F08 +-rw-rw-r-- 1 scemama scemama 32259352 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F09 +-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:34 /state/partition1/1174833/cyclopentadiene.F10 +-rw-rw-r-- 1 scemama scemama 5051904 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F70 +-rw-rw-r-- 1 scemama scemama 90993760 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F71 +-rw-rw-r-- 1 scemama scemama 1023339008 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F72 +-rw-rw-r-- 1 scemama scemama 59696 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F73 +-rw-rw-r-- 1 scemama scemama 127271872 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F75 +-rw-rw-r-- 1 scemama scemama 7206160 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F76 +-rw-rw-r-- 1 scemama scemama 286711360 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F81 +-rw-rw-r-- 1 scemama scemama 9090848 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F84 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F85 +-rw-rw-r-- 1 scemama scemama 361697408 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F88 +-rw-rw-r-- 1 scemama scemama 9099376 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F89 +-rw-rw-r-- 1 scemama scemama 860672 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F90 +-rw-rw-r-- 1 scemama scemama 2797184 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F94 +-rw-rw-r-- 1 scemama scemama 42640 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F95 +-rw-rw-r-- 1 scemama scemama 45454240 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F96 +-rw-rw-r-- 1 scemama scemama 18198752 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F97 +-rw-rw-r-- 1 scemama scemama 42640 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F98 +-rw-rw-r-- 1 scemama scemama 45454240 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F99 diff --git a/output/CRCC23/furan.inp b/output/CRCC23/furan.inp new file mode 100644 index 0000000..8d1f560 --- /dev/null +++ b/output/CRCC23/furan.inp @@ -0,0 +1,46 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.09204092 -0.31777753 +C 6.0 0.00000000 -1.09204092 -0.31777753 +C 6.0 0.00000000 0.71623383 0.98604985 +C 6.0 0.00000000 -0.71623383 0.98604985 +O 8.0 0.00000000 0.00000000 -1.13214994 +H 1.0 0.00000000 2.04440888 -0.81369302 +H 1.0 0.00000000 -2.04440888 -0.81369302 +H 1.0 0.00000000 1.37146217 1.83713421 +H 1.0 0.00000000 -1.37146217 1.83713421 + $END diff --git a/output/CRCC23/furan.out b/output/CRCC23/furan.out new file mode 100644 index 0000000..b4691b9 --- /dev/null +++ b/output/CRCC23/furan.out @@ -0,0 +1,4918 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-5.local +under operating system Linux at Mon Jul 26 16:34:34 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-5 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174834 +GAMESS supplementary output files will be written to /state/partition1/1174834 +Copying input file furan.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x furan + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:34:35 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753 + INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753 + INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985 + INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985 + INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994 + INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302 + INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302 + INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421 + INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.0636581062 -0.6005124568 + C 6.0 0.0000000000 -2.0636581062 -0.6005124568 + C 6.0 0.0000000000 1.3534856818 1.8633640267 + C 6.0 0.0000000000 -1.3534856818 1.8633640267 + O 8.0 0.0000000000 0.0000000000 -2.1394531636 + H 1.0 0.0000000000 3.8633725901 -1.5376568459 + H 1.0 0.0000000000 -3.8633725901 -1.5376568459 + H 1.0 0.0000000000 2.5916877038 3.4716802596 + H 1.0 0.0000000000 -2.5916877038 3.4716802596 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 O + + 1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 * + 2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 * + 3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 * + 4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 * + 5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000 + 6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 * + 7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 * + 8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120 + 9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120 + + 6 H 7 H 8 H 9 H + + 1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944 + 2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 * + 3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 * + 4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 * + 5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120 + 6 H 0.0000000 4.0888178 2.7349117 * 4.3237784 + 7 H 4.0888178 0.0000000 4.3237784 2.7349117 * + 8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 * + 9 H 4.3237784 2.7349117 * 2.7429243 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + O + + 25 S 89 11720.0000000 0.000709645947 + 25 S 90 1759.0000000 0.005467272292 + 25 S 91 400.8000000 0.027823118610 + 25 S 92 113.7000000 0.104747739711 + 25 S 93 37.0300000 0.282920846357 + 25 S 94 13.2700000 0.448495238698 + 25 S 95 5.0250000 0.270816885213 + 25 S 96 1.0130000 0.015450291607 + + 26 S 97 11720.0000000 -0.000314443412 + 26 S 98 1759.0000000 -0.002482137681 + 26 S 99 400.8000000 -0.012316355382 + 26 S 100 113.7000000 -0.050538917344 + 26 S 101 37.0300000 -0.139384903316 + 26 S 102 13.2700000 -0.325077494818 + 26 S 103 5.0250000 -0.229848307588 + 26 S 104 1.0130000 1.095379346788 + + 27 S 105 0.3023000 1.000000000000 + + 28 P 106 17.7000000 0.062679166282 + 28 P 107 3.8540000 0.333536565879 + 28 P 108 1.0460000 0.741239641640 + + 29 P 109 0.2753000 1.000000000000 + + 30 D 110 1.1850000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 42 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 161.1082415055 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 95 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 90 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 75675 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 95 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 90 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1864 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2710 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3754 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7131 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12128 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7044 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 431 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11550 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8180 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6747 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7326 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12376 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4235 + II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 38 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2793 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9369 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4604 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9041 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14040 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5056 + II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6360 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =13554 + II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 819 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 9244 + II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =13262 + II,JST,KST,LST = 37 1 1 1 NREC = 229 INTLOC = 8866 + II,JST,KST,LST = 38 1 1 1 NREC = 240 INTLOC =12492 + II,JST,KST,LST = 39 1 1 1 NREC = 253 INTLOC = 1496 + II,JST,KST,LST = 40 1 1 1 NREC = 285 INTLOC = 7420 + II,JST,KST,LST = 41 1 1 1 NREC = 298 INTLOC =10898 + II,JST,KST,LST = 42 1 1 1 NREC = 313 INTLOC = 2966 + SCHWARZ INEQUALITY TEST SKIPPED 8095 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5250405 + 351 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.48% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 161.1082415055 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1296 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -227.9899140544 -227.9899140544 0.196775467 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -228.5839926937 -0.5940786392 0.148785726 0.068005695 0.000000000 0.000000000 + 3 2 0 -228.6269715772 -0.0429788835 0.052496817 0.031719680 0.000000000 0.000000000 + 4 3 0 -228.6425043183 -0.0155327411 0.010585412 0.004777095 0.000000000 0.000000000 + 5 4 0 -228.6431616969 -0.0006573786 0.003193178 0.003397246 0.000000000 0.000000000 + 6 5 0 -228.6432965722 -0.0001348752 0.002043577 0.000747848 0.000000000 0.000000000 + 7 6 0 -228.6433096784 -0.0000131062 0.001180346 0.000292438 0.000000000 0.000000000 + 8 7 0 -228.6433123386 -0.0000026602 0.000273965 0.000102719 0.000000000 0.000000000 + 9 8 0 -228.6433125572 -0.0000002186 0.000102108 0.000037626 0.000000000 0.000000000 + 10 9 0 -228.6433125802 -0.0000000231 0.000021467 0.000010751 0.000000000 0.000000000 + 11 10 0 -228.6433125825 -0.0000000023 0.000003283 0.000001748 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 92.99% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00383 1.87008 + 2 C 1 S 0.66648 0.48718 + 3 C 1 S 0.41734 0.27517 + 4 C 1 X 0.58416 0.53787 + 5 C 1 Y 0.64565 0.57813 + 6 C 1 Z 0.71600 0.63672 + 7 C 1 X 0.42909 0.45882 + 8 C 1 Y 0.11040 0.28892 + 9 C 1 Z 0.11321 0.27701 + 10 C 1 XX 0.02407 0.08567 + 11 C 1 YY 0.01519 0.19554 + 12 C 1 ZZ 0.01260 0.19611 + 13 C 1 XY 0.02391 0.02527 + 14 C 1 XZ 0.05187 0.05254 + 15 C 1 YZ 0.00000 0.10461 + 16 C 2 S 2.00383 1.87008 + 17 C 2 S 0.66648 0.48718 + 18 C 2 S 0.41734 0.27517 + 19 C 2 X 0.58416 0.53787 + 20 C 2 Y 0.64565 0.57813 + 21 C 2 Z 0.71600 0.63672 + 22 C 2 X 0.42909 0.45882 + 23 C 2 Y 0.11040 0.28892 + 24 C 2 Z 0.11321 0.27701 + 25 C 2 XX 0.02407 0.08567 + 26 C 2 YY 0.01519 0.19554 + 27 C 2 ZZ 0.01260 0.19611 + 28 C 2 XY 0.02391 0.02527 + 29 C 2 XZ 0.05187 0.05254 + 30 C 2 YZ 0.00000 0.10461 + 31 C 3 S 2.00441 1.86708 + 32 C 3 S 0.65026 0.47503 + 33 C 3 S 0.47592 0.27509 + 34 C 3 X 0.57546 0.51976 + 35 C 3 Y 0.71726 0.63445 + 36 C 3 Z 0.73800 0.65144 + 37 C 3 X 0.47596 0.48569 + 38 C 3 Y 0.20045 0.32003 + 39 C 3 Z 0.17562 0.33157 + 40 C 3 XX 0.01854 0.08501 + 41 C 3 YY 0.01047 0.17831 + 42 C 3 ZZ 0.01194 0.19537 + 43 C 3 XY 0.01257 0.02820 + 44 C 3 XZ 0.02368 0.02296 + 45 C 3 YZ 0.00000 0.06818 + 46 C 4 S 2.00441 1.86708 + 47 C 4 S 0.65026 0.47503 + 48 C 4 S 0.47592 0.27509 + 49 C 4 X 0.57546 0.51976 + 50 C 4 Y 0.71726 0.63445 + 51 C 4 Z 0.73800 0.65144 + 52 C 4 X 0.47596 0.48569 + 53 C 4 Y 0.20045 0.32003 + 54 C 4 Z 0.17562 0.33157 + 55 C 4 XX 0.01854 0.08501 + 56 C 4 YY 0.01047 0.17831 + 57 C 4 ZZ 0.01194 0.19537 + 58 C 4 XY 0.01257 0.02820 + 59 C 4 XZ 0.02368 0.02296 + 60 C 4 YZ 0.00000 0.06818 + 61 O 5 S 2.00277 1.90396 + 62 O 5 S 0.83628 0.60317 + 63 O 5 S 0.91692 0.44769 + 64 O 5 X 1.01527 0.96942 + 65 O 5 Y 0.80501 0.73040 + 66 O 5 Z 1.00911 0.95879 + 67 O 5 X 0.69942 0.67592 + 68 O 5 Y 0.41388 0.46515 + 69 O 5 Z 0.61597 0.62524 + 70 O 5 XX 0.00297 0.17182 + 71 O 5 YY 0.00270 0.18638 + 72 O 5 ZZ 0.00413 0.17854 + 73 O 5 XY 0.00266 0.00833 + 74 O 5 XZ 0.01053 0.00247 + 75 O 5 YZ 0.00000 0.01526 + 76 H 6 S 0.75575 0.59311 + 77 H 6 S 0.16543 0.24312 + 78 H 6 X 0.00692 0.02074 + 79 H 6 Y 0.01955 0.03744 + 80 H 6 Z 0.00737 0.01755 + 81 H 7 S 0.75575 0.59311 + 82 H 7 S 0.16543 0.24312 + 83 H 7 X 0.00692 0.02074 + 84 H 7 Y 0.01955 0.03744 + 85 H 7 Z 0.00737 0.01755 + 86 H 8 S 0.75503 0.58623 + 87 H 8 S 0.18341 0.24694 + 88 H 8 X 0.00664 0.02007 + 89 H 8 Y 0.01091 0.02488 + 90 H 8 Z 0.01584 0.03083 + 91 H 9 S 0.75503 0.58623 + 92 H 9 S 0.18341 0.24694 + 93 H 9 X 0.00664 0.02007 + 94 H 9 Y 0.01091 0.02488 + 95 H 9 Z 0.01584 0.03083 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6782893 + 2 -0.1742653 4.6782893 + 3 0.6173349 -0.0829972 4.7794243 + 4 -0.0829972 0.6173349 0.4820254 4.7794243 + 5 0.3666514 0.3666514 -0.0678261 -0.0678261 7.7671938 + 6 0.4337988 0.0014912 -0.0367774 0.0046799 -0.0165331 + 7 0.0014912 0.4337988 0.0046799 -0.0367774 -0.0165331 + 8 -0.0335471 0.0070427 0.4285451 -0.0338699 0.0029228 + 9 0.0070427 -0.0335471 -0.0338699 0.4285451 0.0029228 + + 6 7 8 9 + + 6 0.5707470 + 7 -0.0002884 0.5707470 + 8 -0.0020269 -0.0000732 0.6064199 + 9 -0.0000732 -0.0020269 -0.0035806 0.6064199 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.813799 0.186201 6.069656 -0.069656 + 2 C 5.813799 0.186201 6.069656 -0.069656 + 3 C 6.090539 -0.090539 6.138164 -0.138164 + 4 C 6.090539 -0.090539 6.138164 -0.138164 + 5 O 8.337624 -0.337624 7.942536 0.057464 + 6 H 0.955018 0.044982 0.911964 0.088036 + 7 H 0.955018 0.044982 0.911964 0.088036 + 8 H 0.971833 0.028167 0.908949 0.091051 + 9 H 0.971833 0.028167 0.908949 0.091051 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 + 2 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 + 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 5 O 3.76 4.56 0.02 0.00 0.00 0.00 0.00 8.34 + 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.184 0.063 1 3 1.357 1.703 1 5 1.362 1.085 + 1 6 1.074 1.001 2 4 1.357 1.703 2 5 1.362 1.085 + 2 7 1.074 1.001 3 4 1.432 1.247 3 8 1.074 0.991 + 4 9 1.074 0.991 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.844 3.844 -0.000 + 2 C 3.844 3.844 0.000 + 3 C 3.952 3.952 -0.000 + 4 C 3.952 3.952 -0.000 + 5 O 2.260 2.260 0.000 + 6 H 1.002 1.002 0.000 + 7 H 1.002 1.002 -0.000 + 8 H 0.994 0.994 -0.000 + 9 H 0.994 0.994 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000200 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.758214 0.758214 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 90 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF ATOMIC ORBITALS = 95 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -266.3012331276 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 36927317 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738380 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 5.7 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 95.17% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. + 1738380 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE, + 63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE, + 640523 [AB|CI] TYPE, 894479 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.87 TOTAL CPU TIME = 6.6 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 95.51% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7106064973 CONV.: 9.8969E-03 + ITER: 2 CCSD CORR. ENERGY: -0.7256460090 CONV.: -8.3953E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7274274114 CONV.: -2.7242E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7287263831 CONV.: -2.0680E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7287682624 CONV.: -2.0539E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7295952186 CONV.: -1.8193E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7320624654 CONV.: -9.9772E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7344007307 CONV.: -2.2596E-03 + ITER: 9 CCSD CORR. ENERGY: -0.7349390902 CONV.: -1.9330E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7349697948 CONV.: -6.6302E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7349697378 CONV.: -2.8461E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7349737111 CONV.: 1.4598E-05 + ITER: 13 CCSD CORR. ENERGY: -0.7349724748 CONV.: -3.7827E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7349725775 CONV.: -1.4838E-06 + ITER: 15 CCSD CORR. ENERGY: -0.7349726073 CONV.: -6.7179E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7349726380 CONV.: -2.8093E-07 + ITER: 17 CCSD CORR. ENERGY: -0.7349726573 CONV.: -1.0142E-07 + ITER: 18 CCSD CORR. ENERGY: -0.7349726572 CONV.: -7.0109E-08 + ITER: 19 CCSD CORR. ENERGY: -0.7349726589 CONV.: -7.0109E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.7074503598 + CCSD CORRELATION ENERGY: -0.7349726589 + + T1 DIAGNOSTIC = 0.01344521 + NORM OF THE T1 VECTOR= 0.06855739 + NORM OF THE T2 VECTOR= 0.47006635 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.031112 FOR I= 12 -> A= 19 + T1 AMPLITUDE IS -0.031078 FOR I= 17 -> A= 19 + T1 AMPLITUDE IS 0.023379 FOR I= 18 -> A= 34 + T1 AMPLITUDE IS -0.013899 FOR I= 18 -> A= 23 + T1 AMPLITUDE IS 0.013389 FOR I= 18 -> A= 51 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.086770 FOR I,J= 18 18 -> A,B= 19 19 + T2 AMPLITUDE IS -0.053077 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS 0.052113 FOR I,J= 17 18 -> A,B= 19 23 + T2 AMPLITUDE IS -0.050141 FOR I,J= 17 17 -> A,B= 23 23 + T2 AMPLITUDE IS -0.048187 FOR I,J= 17 17 -> A,B= 19 19 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 31.48 TOTAL CPU TIME = 38.1 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.58% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -228.6433125825 + MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598 + CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS. + MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.034871986 + 2 0.007275660 + 3 0.003488687 + 4 0.001194820 + 5 0.000448671 + 6 0.000226092 + 7 0.000090706 + 8 0.000025190 + 9 0.000009228 + 10 0.000005023 + 11 0.000001653 + 12 0.000000547 + 13 0.000000225 + 14 0.000000127 + 15 0.000000043 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0810232857 FOR I,J -> A,B = 13 13 14 14 + MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 0.000000000 0.197696360 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9843 1.9779 1.9738 1.9657 1.9655 1.9672 1.9616 1.9544 1.9591 1.9590 + 1.9545 1.9351 1.9182 0.0733 0.0222 0.0204 0.0185 0.0527 0.0245 0.0321 + 0.0342 0.0253 0.0201 0.0091 0.0001 0.0089 0.0096 0.0083 0.0088 0.0074 + 0.0033 0.0124 0.0085 0.0007 0.0002 0.0002 0.0006 0.0155 0.0004 0.0066 + 0.0057 0.0046 0.0047 0.0070 0.0036 0.0044 0.0034 0.0129 0.0067 0.0053 + 0.0023 0.0013 0.0002 0.0014 0.0027 0.0037 0.0020 0.0009 0.0003 0.0010 + 0.0019 0.0011 0.0008 0.0013 0.0011 0.0007 0.0032 0.0006 0.0031 0.0006 + 0.0002 0.0005 0.0007 0.0015 0.0005 0.0001 0.0003 0.0003 0.0003 0.0015 + 0.0022 0.0017 0.0001 0.0001 0.0012 + THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 25.48 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.52 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.000150 -0.708499 0.708329 -0.009437 0.009417 + 2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265 + 3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333 + 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073 + 6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010 + 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 C 1 Y -0.001583 -0.001378 -0.001558 -0.000879 0.000906 + 9 C 1 Z 0.000266 0.002491 0.000559 0.001262 -0.000786 + 10 C 1 XX -0.000104 0.000468 -0.000637 0.000194 -0.000285 + 11 C 1 YY 0.000051 -0.000298 0.000524 -0.000128 0.000279 + 12 C 1 ZZ 0.000052 -0.000170 0.000112 -0.000066 0.000006 + 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 C 1 YZ -0.000343 0.000354 -0.000207 0.000259 -0.000335 + 16 C 2 S 0.000150 0.708499 0.708329 -0.009437 -0.009417 + 17 C 2 S 0.000283 0.002949 0.002678 -0.000360 -0.000265 + 18 C 2 S 0.002525 -0.006625 -0.002240 0.002451 0.002333 + 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 C 2 Y 0.000229 0.000533 0.000692 0.000032 -0.000073 + 21 C 2 Z -0.000207 -0.000636 -0.000704 -0.000101 0.000010 + 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 C 2 Y 0.001583 -0.001378 0.001558 0.000879 0.000906 + 24 C 2 Z 0.000266 -0.002491 0.000559 0.001262 0.000786 + 25 C 2 XX -0.000104 -0.000468 -0.000637 0.000194 0.000285 + 26 C 2 YY 0.000051 0.000298 0.000524 -0.000128 -0.000279 + 27 C 2 ZZ 0.000052 0.000170 0.000112 -0.000066 -0.000006 + 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 30 C 2 YZ 0.000343 0.000354 0.000207 -0.000259 -0.000335 + 31 C 3 S -0.000030 -0.008823 0.008952 0.708469 -0.708780 + 32 C 3 S -0.000070 0.000361 -0.000042 0.003139 -0.003484 + 33 C 3 S -0.000988 -0.003355 -0.000447 -0.005506 0.008542 + 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 35 C 3 Y -0.000052 -0.000027 -0.000128 -0.000012 0.000050 + 36 C 3 Z 0.000191 -0.000044 0.000016 0.000013 0.000040 + 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 38 C 3 Y 0.000482 -0.000775 0.000512 -0.000086 -0.001972 + 39 C 3 Z 0.000906 0.002380 0.000434 0.001161 -0.001400 + 40 C 3 XX -0.000027 -0.000217 0.000268 -0.000213 0.000751 + 41 C 3 YY 0.000112 0.000071 0.000003 -0.000191 -0.000309 + 42 C 3 ZZ -0.000085 0.000146 -0.000271 0.000404 -0.000443 + 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 45 C 3 YZ 0.000013 0.000421 -0.000233 0.000213 -0.000757 + 46 C 4 S -0.000030 0.008823 0.008952 0.708469 0.708780 + 47 C 4 S -0.000070 -0.000361 -0.000042 0.003139 0.003484 + 48 C 4 S -0.000988 0.003355 -0.000447 -0.005506 -0.008542 + 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 50 C 4 Y 0.000052 -0.000027 0.000128 0.000012 0.000050 + 51 C 4 Z 0.000191 0.000044 0.000016 0.000013 -0.000040 + 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 53 C 4 Y -0.000482 -0.000775 -0.000512 0.000086 -0.001972 + 54 C 4 Z 0.000906 -0.002380 0.000434 0.001161 0.001400 + 55 C 4 XX -0.000027 0.000217 0.000268 -0.000213 -0.000751 + 56 C 4 YY 0.000112 -0.000071 0.000003 -0.000191 0.000309 + 57 C 4 ZZ -0.000085 -0.000146 -0.000271 0.000404 0.000443 + 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 60 C 4 YZ -0.000013 0.000421 0.000233 -0.000213 -0.000757 + 61 O 5 S 1.001399 0.000000 0.000433 0.000066 0.000000 + 62 O 5 S 0.002086 0.000000 0.001195 0.000103 0.000000 + 63 O 5 S -0.006725 0.000000 -0.003080 -0.000685 0.000000 + 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 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0.063051 -0.186271 0.753806 + 46 C 4 S 0.303146 0.364482 -0.416762 0.158535 0.358955 + 47 C 4 S 0.569054 0.614544 -0.710004 0.250432 0.522484 + 48 C 4 S -2.939468 -10.639311 8.993960 -2.748101 -10.256320 + 49 C 4 X -0.000000 -0.000000 0.000000 0.000000 0.000000 + 50 C 4 Y 0.029526 -0.065475 0.025600 0.185365 0.123737 + 51 C 4 Z 0.322839 -0.000761 -0.042440 -0.028347 -0.143848 + 52 C 4 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 53 C 4 Y -0.283167 -2.436979 7.393507 0.478687 -1.781000 + 54 C 4 Z 3.151401 7.618039 -1.694076 0.862913 3.334536 + 55 C 4 XX 0.171743 0.269617 -0.354504 0.321056 0.740880 + 56 C 4 YY -0.023732 -0.110363 0.307725 0.006015 -0.157158 + 57 C 4 ZZ -0.148011 -0.159254 0.046779 -0.327071 -0.583723 + 58 C 4 XY -0.000000 -0.000000 0.000000 -0.000000 0.000000 + 59 C 4 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 60 C 4 YZ -0.348204 -0.063642 0.063051 0.186271 0.753806 + 61 O 5 S 0.011944 -0.000000 -0.000000 0.352715 -0.000000 + 62 O 5 S 0.009972 -0.000000 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0.283745 0.771095 -0.625126 + 80 H 6 Z -0.217031 0.149469 0.188218 -0.395461 0.405724 + 81 H 7 S -0.023057 0.241615 -0.207259 -0.643662 -0.597255 + 82 H 7 S 0.717690 2.458411 -0.870871 -1.438930 -0.163916 + 83 H 7 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 84 H 7 Y -0.013065 0.239345 0.283745 -0.771095 -0.625126 + 85 H 7 Z -0.217031 -0.149469 -0.188218 -0.395461 -0.405724 + 86 H 8 S -0.228620 0.300378 -0.136337 0.382676 -0.851572 + 87 H 8 S -1.960952 2.747280 -2.038825 0.434043 -0.159889 + 88 H 8 X -0.000000 0.000000 0.000000 0.000000 -0.000000 + 89 H 8 Y 0.544108 -0.207350 -0.380524 -0.173207 0.595209 + 90 H 8 Z 0.358652 0.107872 0.313928 -0.364247 0.769328 + 91 H 9 S -0.228620 -0.300378 0.136337 0.382676 0.851572 + 92 H 9 S -1.960952 -2.747280 2.038825 0.434043 0.159889 + 93 H 9 X -0.000000 -0.000000 0.000000 0.000000 0.000000 + 94 H 9 Y -0.544108 -0.207350 -0.380524 0.173207 0.595209 + 95 H 9 Z 0.358652 -0.107872 -0.313928 -0.364247 -0.769328 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 22.91 TOTAL CPU TIME = 61.0 ( 1.0 MIN) + TOTAL WALL CLOCK TIME= 61.8 SECONDS, CPU UTILIZATION IS 98.63% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 11989944 + MEMORY REQUIRED FOR XINTRIPL= 11832696 + MEMORY REQUIRED FOR XINTRIH= 7454088 + MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -229.3782852414 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.025356, TOTAL E= -229.4036412228 + GROUND STATE CR-CC(2,3),B CORRECTION -0.024007, TOTAL E= -229.4022919444 + GROUND STATE CR-CC(2,3),C CORRECTION -0.029238, TOTAL E= -229.4075232310 + GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -229.4074963565 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.018022, TOTAL E= -229.3963072618 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.016991, TOTAL E= -229.3952763911 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.020974, TOTAL E= -229.3992591241 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.020953, TOTAL E= -229.3992383353 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019288, TOTAL E= -229.3975727516 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018255, TOTAL E= -229.3965400882 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022244, TOTAL E= -229.4005297335 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.022224, TOTAL E= -229.4005089082 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -229.4036412228 CORR.E= -0.7603286403 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -229.4074963565 CORR.E= -0.7641837740 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 56.79 TOTAL CPU TIME = 117.8 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.22% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00382 1.87022 + 2 C 1 S 0.67695 0.49258 + 3 C 1 S 0.41152 0.27361 + 4 C 1 X 0.62867 0.57692 + 5 C 1 Y 0.65268 0.58010 + 6 C 1 Z 0.71494 0.63378 + 7 C 1 X 0.41437 0.44165 + 8 C 1 Y 0.10910 0.28704 + 9 C 1 Z 0.12675 0.27926 + 10 C 1 XX 0.02626 0.09076 + 11 C 1 YY 0.01812 0.19365 + 12 C 1 ZZ 0.01688 0.19426 + 13 C 1 XY 0.02510 0.02827 + 14 C 1 XZ 0.05167 0.05316 + 15 C 1 YZ 0.00000 0.10586 + 16 C 2 S 2.00382 1.87022 + 17 C 2 S 0.67695 0.49258 + 18 C 2 S 0.41152 0.27361 + 19 C 2 X 0.62867 0.57692 + 20 C 2 Y 0.65268 0.58010 + 21 C 2 Z 0.71494 0.63378 + 22 C 2 X 0.41437 0.44165 + 23 C 2 Y 0.10910 0.28704 + 24 C 2 Z 0.12675 0.27926 + 25 C 2 XX 0.02626 0.09076 + 26 C 2 YY 0.01812 0.19365 + 27 C 2 ZZ 0.01688 0.19426 + 28 C 2 XY 0.02510 0.02827 + 29 C 2 XZ 0.05167 0.05316 + 30 C 2 YZ 0.00000 0.10586 + 31 C 3 S 2.00440 1.86718 + 32 C 3 S 0.66256 0.48038 + 33 C 3 S 0.45084 0.27218 + 34 C 3 X 0.60427 0.54427 + 35 C 3 Y 0.71519 0.62978 + 36 C 3 Z 0.73717 0.64716 + 37 C 3 X 0.44114 0.45709 + 38 C 3 Y 0.20012 0.31775 + 39 C 3 Z 0.16283 0.32854 + 40 C 3 XX 0.02054 0.09002 + 41 C 3 YY 0.01322 0.17685 + 42 C 3 ZZ 0.01593 0.19370 + 43 C 3 XY 0.01493 0.03183 + 44 C 3 XZ 0.02717 0.02658 + 45 C 3 YZ 0.00000 0.07239 + 46 C 4 S 2.00440 1.86718 + 47 C 4 S 0.66256 0.48038 + 48 C 4 S 0.45084 0.27218 + 49 C 4 X 0.60427 0.54427 + 50 C 4 Y 0.71519 0.62978 + 51 C 4 Z 0.73717 0.64716 + 52 C 4 X 0.44114 0.45709 + 53 C 4 Y 0.20012 0.31775 + 54 C 4 Z 0.16283 0.32854 + 55 C 4 XX 0.02054 0.09002 + 56 C 4 YY 0.01322 0.17685 + 57 C 4 ZZ 0.01593 0.19370 + 58 C 4 XY 0.01493 0.03183 + 59 C 4 XZ 0.02717 0.02658 + 60 C 4 YZ 0.00000 0.07239 + 61 O 5 S 2.00278 1.90420 + 62 O 5 S 0.85152 0.61017 + 63 O 5 S 0.87582 0.44197 + 64 O 5 X 0.99272 0.94428 + 65 O 5 Y 0.81435 0.73612 + 66 O 5 Z 0.99901 0.94710 + 67 O 5 X 0.65389 0.64419 + 68 O 5 Y 0.37914 0.44893 + 69 O 5 Z 0.59409 0.61448 + 70 O 5 XX 0.00690 0.17375 + 71 O 5 YY 0.00640 0.18656 + 72 O 5 ZZ 0.00805 0.17923 + 73 O 5 XY 0.00654 0.01238 + 74 O 5 XZ 0.01321 0.00654 + 75 O 5 YZ 0.00000 0.01934 + 76 H 6 S 0.74892 0.58626 + 77 H 6 S 0.18388 0.24787 + 78 H 6 X 0.00872 0.02335 + 79 H 6 Y 0.01801 0.03920 + 80 H 6 Z 0.00823 0.02002 + 81 H 7 S 0.74892 0.58626 + 82 H 7 S 0.18388 0.24787 + 83 H 7 X 0.00872 0.02335 + 84 H 7 Y 0.01801 0.03920 + 85 H 7 Z 0.00823 0.02002 + 86 H 8 S 0.74717 0.57854 + 87 H 8 S 0.20090 0.25045 + 88 H 8 X 0.00837 0.02216 + 89 H 8 Y 0.01118 0.02732 + 90 H 8 Z 0.01528 0.03338 + 91 H 9 S 0.74717 0.57854 + 92 H 9 S 0.20090 0.25045 + 93 H 9 X 0.00837 0.02216 + 94 H 9 Y 0.01118 0.02732 + 95 H 9 Z 0.01528 0.03338 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.8859064 + 2 -0.1880491 4.8859064 + 3 0.4898293 -0.0452466 4.9709279 + 4 -0.0452466 0.4898293 0.3984589 4.9709279 + 5 0.3640904 0.3640904 -0.0654573 -0.0654573 7.6358302 + 6 0.3987123 0.0017922 -0.0399206 0.0057419 -0.0177298 + 7 0.0017922 0.3987123 0.0057419 -0.0399206 -0.0177298 + 8 -0.0387427 0.0085297 0.3935020 -0.0375421 0.0033943 + 9 0.0085297 -0.0387427 -0.0375421 0.3935020 0.0033943 + + 6 7 8 9 + + 6 0.6221778 + 7 -0.0003717 0.6221778 + 8 -0.0025190 -0.0001137 0.6607245 + 9 -0.0001137 -0.0025190 -0.0043302 0.6607245 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.876822 0.123178 6.101124 -0.101124 + 2 C 5.876822 0.123178 6.101124 -0.101124 + 3 C 6.070293 -0.070293 6.135693 -0.135693 + 4 C 6.070293 -0.070293 6.135693 -0.135693 + 5 O 8.204425 -0.204425 7.869235 0.130765 + 6 H 0.967769 0.032231 0.916707 0.083293 + 7 H 0.967769 0.032231 0.916707 0.083293 + 8 H 0.982903 0.017097 0.911858 0.088142 + 9 H 0.982903 0.017097 0.911858 0.088142 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88 + 2 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88 + 3 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07 + 4 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07 + 5 O 3.73 4.43 0.04 0.00 0.00 0.00 0.00 8.20 + 6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.184 0.050 1 3 1.357 1.534 1 5 1.362 1.076 + 1 6 1.074 0.947 2 4 1.357 1.534 2 5 1.362 1.076 + 2 7 1.074 0.947 3 4 1.432 1.199 3 8 1.074 0.935 + 4 9 1.074 0.935 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.971 3.613 0.358 + 2 C 3.971 3.613 0.358 + 3 C 4.055 3.698 0.356 + 4 C 4.055 3.698 0.356 + 5 O 2.626 2.254 0.372 + 6 H 1.014 0.951 0.063 + 7 H 1.014 0.951 0.063 + 8 H 1.004 0.940 0.064 + 9 H 1.004 0.940 0.064 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000200 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 0.502498 0.502498 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 117.8 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.19% + 36927317 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:34 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 110.644 + 7.142 = 117.786 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-5.local were: +-rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174834/furan.dat +-rw-rw-r-- 1 scemama scemama 993 Jul 26 16:34 /state/partition1/1174834/furan.F05 +-rw-rw-r-- 1 scemama scemama 63185616 Jul 26 16:34 /state/partition1/1174834/furan.F08 +-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:34 /state/partition1/1174834/furan.F09 +-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174834/furan.F10 +-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:35 /state/partition1/1174834/furan.F70 +-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174834/furan.F71 +-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174834/furan.F72 +-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174834/furan.F73 +-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174834/furan.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174834/furan.F75 +-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174834/furan.F76 +-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174834/furan.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F81 +-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174834/furan.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F84 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174834/furan.F85 +-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174834/furan.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F88 +-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174834/furan.F89 +-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174834/furan.F90 +-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174834/furan.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F94 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F95 +-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F96 +-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174834/furan.F97 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F98 +-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F99 diff --git a/output/CRCC23/imidazole.inp b/output/CRCC23/imidazole.inp new file mode 100644 index 0000000..cbca9e3 --- /dev/null +++ b/output/CRCC23/imidazole.inp @@ -0,0 +1,46 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.22047002 1.09013818 0.00000000 +C 6.0 -0.80762172 -0.85908302 0.00000000 +C 6.0 0.55119348 -1.02135132 0.00000000 +N 7.0 -1.00726640 0.50226832 0.00000000 +N 7.0 1.18649703 0.20152884 0.00000000 +H 1.0 0.34661972 2.15771096 0.00000000 +H 1.0 -1.89181141 0.97423200 0.00000000 +H 1.0 -1.62120791 -1.55873998 0.00000000 +H 1.0 1.10425494 -1.94208619 0.00000000 + $END diff --git a/output/CRCC23/imidazole.out b/output/CRCC23/imidazole.out new file mode 100644 index 0000000..5f8f690 --- /dev/null +++ b/output/CRCC23/imidazole.out @@ -0,0 +1,4918 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-6.local +under operating system Linux at Mon Jul 26 16:34:41 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-6 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174835 +GAMESS supplementary output files will be written to /state/partition1/1174835 +Copying input file imidazole.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x imidazole + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:34:42 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.22047002 1.09013818 0.00000000 + INPUT CARD>C 6.0 -0.80762172 -0.85908302 0.00000000 + INPUT CARD>C 6.0 0.55119348 -1.02135132 0.00000000 + INPUT CARD>N 7.0 -1.00726640 0.50226832 0.00000000 + INPUT CARD>N 7.0 1.18649703 0.20152884 0.00000000 + INPUT CARD>H 1.0 0.34661972 2.15771096 0.00000000 + INPUT CARD>H 1.0 -1.89181141 0.97423200 0.00000000 + INPUT CARD>H 1.0 -1.62120791 -1.55873998 0.00000000 + INPUT CARD>H 1.0 1.10425494 -1.94208619 0.00000000 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.4166279263 2.0600624490 0.0000000000 + C 6.0 -1.5261837525 -1.6234315085 0.0000000000 + C 6.0 1.0416046434 -1.9300741320 0.0000000000 + N 7.0 -1.9034574926 0.9491494971 0.0000000000 + N 7.0 2.2421542719 0.3808342862 0.0000000000 + H 1.0 0.6550162927 4.0774824751 0.0000000000 + H 1.0 -3.5750051853 1.8410315285 0.0000000000 + H 1.0 -3.0636387190 -2.9455914483 0.0000000000 + H 1.0 2.0867392572 -3.6700107436 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 N 5 N + + 1 C 0.0000000 2.2037323 * 2.1372332 * 1.3612229 * 1.3125680 * + 2 C 2.2037323 * 0.0000000 1.3684699 * 1.3759126 * 2.2586295 * + 3 C 2.1372332 * 1.3684699 * 0.0000000 2.1794986 * 1.3780590 * + 4 N 1.3612229 * 1.3759126 * 2.1794986 * 0.0000000 2.2142814 * + 5 N 1.3125680 * 2.2586295 * 1.3780590 * 2.2142814 * 0.0000000 + 6 H 1.0750002 * 3.2300649 3.1856377 2.1385738 * 2.1288594 * + 7 H 2.1154591 * 2.1299087 * 3.1544612 1.0025815 * 3.1738073 + 8 H 3.2261948 1.0730528 * 2.2378817 * 2.1505068 * 3.3138729 + 9 H 3.1583952 2.1973093 * 1.0740715 * 3.2300761 2.1451921 * + + 6 H 7 H 8 H 9 H + + 1 C 1.0750002 * 2.1154591 * 3.2261948 3.1583952 + 2 C 3.2300649 2.1299087 * 1.0730528 * 2.1973093 * + 3 C 3.1856377 3.1544612 2.2378817 * 1.0740715 * + 4 N 2.1385738 * 1.0025815 * 2.1505068 * 3.2300761 + 5 N 2.1288594 * 3.1738073 3.3138729 2.1451921 * + 6 H 0.0000000 2.5320340 * 4.2052768 4.1692143 + 7 H 2.5320340 * 0.0000000 2.5473856 * 4.1810675 + 8 H 4.2052768 2.5473856 * 0.0000000 2.7522903 * + 9 H 4.1692143 4.1810675 2.7522903 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + N + + 19 S 67 9046.0000000 0.000699617413 + 19 S 68 1357.0000000 0.005386054630 + 19 S 69 309.3000000 0.027391021189 + 19 S 70 87.7300000 0.103150591982 + 19 S 71 28.5600000 0.278570663317 + 19 S 72 10.2100000 0.448294849454 + 19 S 73 3.8380000 0.278085928395 + 19 S 74 0.7466000 0.015431561233 + + 20 S 75 9046.0000000 -0.000304990096 + 20 S 76 1357.0000000 -0.002408026379 + 20 S 77 309.3000000 -0.011944448725 + 20 S 78 87.7300000 -0.048925992909 + 20 S 79 28.5600000 -0.134472724725 + 20 S 80 10.2100000 -0.315112577700 + 20 S 81 3.8380000 -0.242857832550 + 20 S 82 0.7466000 1.094382206854 + + 21 S 83 0.2248000 1.000000000000 + + 22 P 84 13.5500000 0.058905676772 + 22 P 85 2.9170000 0.320461106714 + 22 P 86 0.7973000 0.753042061792 + + 23 P 87 0.2185000 1.000000000000 + + 24 D 88 0.8170000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 42 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 163.5043614881 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 95 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 90 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 75675 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 95 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 90 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2363 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023 + II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 374 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 9670 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4966 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 8759 + II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 6624 + II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 4873 + II,JST,KST,LST = 20 1 1 1 NREC = 21 INTLOC = 1984 + II,JST,KST,LST = 21 1 1 1 NREC = 23 INTLOC = 1140 + II,JST,KST,LST = 22 1 1 1 NREC = 25 INTLOC = 2412 + II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC =10437 + II,JST,KST,LST = 24 1 1 1 NREC = 39 INTLOC = 6694 + II,JST,KST,LST = 25 1 1 1 NREC = 59 INTLOC = 1647 + II,JST,KST,LST = 26 1 1 1 NREC = 63 INTLOC = 4384 + II,JST,KST,LST = 27 1 1 1 NREC = 67 INTLOC =10955 + II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC = 6193 + II,JST,KST,LST = 29 1 1 1 NREC = 86 INTLOC =10795 + II,JST,KST,LST = 30 1 1 1 NREC = 103 INTLOC = 1054 + II,JST,KST,LST = 31 1 1 1 NREC = 142 INTLOC = 7867 + II,JST,KST,LST = 32 1 1 1 NREC = 150 INTLOC = 9204 + II,JST,KST,LST = 33 1 1 1 NREC = 159 INTLOC = 1401 + II,JST,KST,LST = 34 1 1 1 NREC = 184 INTLOC = 3292 + II,JST,KST,LST = 35 1 1 1 NREC = 194 INTLOC = 82 + II,JST,KST,LST = 36 1 1 1 NREC = 204 INTLOC = 4297 + II,JST,KST,LST = 37 1 1 1 NREC = 234 INTLOC = 2785 + II,JST,KST,LST = 38 1 1 1 NREC = 245 INTLOC = 9031 + II,JST,KST,LST = 39 1 1 1 NREC = 257 INTLOC =13553 + II,JST,KST,LST = 40 1 1 1 NREC = 291 INTLOC = 6070 + II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 9637 + II,JST,KST,LST = 42 1 1 1 NREC = 319 INTLOC = 2549 + SCHWARZ INEQUALITY TEST SKIPPED 6267 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5339848 + 356 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.46 TOTAL CPU TIME = 1.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 94.30% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 163.5043614881 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1296 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -224.1005426146 -224.1005426146 0.275922782 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -224.7180664007 -0.6175237860 0.257280727 0.083920448 0.000000000 0.000000000 + 3 2 0 -224.7722956599 -0.0542292593 0.080200935 0.064008596 0.000000000 0.000000000 + 4 3 0 -224.8341643748 -0.0618687148 0.009952379 0.005143059 0.000000000 0.000000000 + 5 4 0 -224.8352137417 -0.0010493670 0.005600337 0.003063818 0.000000000 0.000000000 + 6 5 0 -224.8353471250 -0.0001333832 0.001094957 0.000940142 0.000000000 0.000000000 + 7 6 0 -224.8353553893 -0.0000082644 0.000425958 0.000191599 0.000000000 0.000000000 + 8 7 0 -224.8353564176 -0.0000010283 0.000324426 0.000125552 0.000000000 0.000000000 + 9 8 0 -224.8353566890 -0.0000002714 0.000080367 0.000040524 0.000000000 0.000000000 + 10 9 0 -224.8353567208 -0.0000000318 0.000030396 0.000010015 0.000000000 0.000000000 + 11 10 0 -224.8353567246 -0.0000000038 0.000008309 0.000003449 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00368 1.87052 + 2 C 1 S 0.67479 0.48739 + 3 C 1 S 0.33665 0.27018 + 4 C 1 X 0.66305 0.59219 + 5 C 1 Y 0.74601 0.65681 + 6 C 1 Z 0.55855 0.51736 + 7 C 1 X 0.09649 0.25308 + 8 C 1 Y 0.12254 0.31774 + 9 C 1 Z 0.39741 0.43414 + 10 C 1 XX 0.00661 0.20700 + 11 C 1 YY 0.05734 0.21984 + 12 C 1 ZZ 0.03886 0.08140 + 13 C 1 XY 0.03166 0.07684 + 14 C 1 XZ 0.01223 0.07255 + 15 C 1 YZ 0.00000 0.01902 + 16 C 2 S 2.00396 1.86974 + 17 C 2 S 0.65658 0.47952 + 18 C 2 S 0.40779 0.27617 + 19 C 2 X 0.76378 0.67479 + 20 C 2 Y 0.63632 0.56846 + 21 C 2 Z 0.60386 0.55530 + 22 C 2 X 0.18715 0.32644 + 23 C 2 Y 0.11794 0.27226 + 24 C 2 Z 0.47828 0.49370 + 25 C 2 XX 0.00581 0.20125 + 26 C 2 YY 0.03584 0.18816 + 27 C 2 ZZ 0.02955 0.08571 + 28 C 2 XY 0.01421 0.07543 + 29 C 2 XZ 0.01705 0.02888 + 30 C 2 YZ 0.00000 0.04247 + 31 C 3 S 2.00402 1.86984 + 32 C 3 S 0.65838 0.48145 + 33 C 3 S 0.42666 0.27511 + 34 C 3 X 0.72335 0.64376 + 35 C 3 Y 0.69937 0.61907 + 36 C 3 Z 0.57570 0.52556 + 37 C 3 X 0.13024 0.30214 + 38 C 3 Y 0.17052 0.31006 + 39 C 3 Z 0.45602 0.47906 + 40 C 3 XX 0.00544 0.19526 + 41 C 3 YY 0.03532 0.19963 + 42 C 3 ZZ 0.03462 0.08457 + 43 C 3 XY 0.01713 0.08252 + 44 C 3 XZ 0.01300 0.03785 + 45 C 3 YZ 0.00000 0.02425 + 46 N 4 S 2.00376 1.88825 + 47 N 4 S 0.72563 0.51931 + 48 N 4 S 0.67184 0.32286 + 49 N 4 X 0.77372 0.68455 + 50 N 4 Y 0.77433 0.69465 + 51 N 4 Z 0.88555 0.82722 + 52 N 4 X 0.30625 0.41896 + 53 N 4 Y 0.35772 0.41315 + 54 N 4 Z 0.69537 0.63811 + 55 N 4 XX 0.00277 0.18029 + 56 N 4 YY 0.01245 0.17063 + 57 N 4 ZZ 0.01362 0.11394 + 58 N 4 XY 0.00392 0.03513 + 59 N 4 XZ 0.00902 0.00750 + 60 N 4 YZ 0.00000 0.01914 + 61 N 5 S 2.00363 1.89458 + 62 N 5 S 0.77328 0.56319 + 63 N 5 S 0.78536 0.40434 + 64 N 5 X 0.92510 0.87357 + 65 N 5 Y 0.71960 0.64869 + 66 N 5 Z 0.64136 0.58930 + 67 N 5 X 0.60621 0.60187 + 68 N 5 Y 0.30928 0.40316 + 69 N 5 Z 0.53906 0.55643 + 70 N 5 XX 0.00541 0.16959 + 71 N 5 YY 0.00751 0.18478 + 72 N 5 ZZ 0.01982 0.14692 + 73 N 5 XY 0.00871 0.03779 + 74 N 5 XZ 0.00753 0.00906 + 75 N 5 YZ 0.00000 0.01738 + 76 H 6 S 0.75906 0.60203 + 77 H 6 S 0.15879 0.24558 + 78 H 6 X 0.00346 0.01120 + 79 H 6 Y 0.02341 0.04451 + 80 H 6 Z 0.00610 0.01903 + 81 H 7 S 0.72302 0.55914 + 82 H 7 S 0.09465 0.18208 + 83 H 7 X 0.03113 0.05264 + 84 H 7 Y 0.01296 0.03078 + 85 H 7 Z 0.01421 0.04435 + 86 H 8 S 0.75376 0.58670 + 87 H 8 S 0.16997 0.24740 + 88 H 8 X 0.01433 0.02906 + 89 H 8 Y 0.01233 0.02575 + 90 H 8 Z 0.00739 0.02245 + 91 H 9 S 0.76167 0.59625 + 92 H 9 S 0.17895 0.24840 + 93 H 9 X 0.00898 0.02024 + 94 H 9 Y 0.01759 0.03371 + 95 H 9 Z 0.00668 0.01989 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.5637683 + 2 -0.1295318 4.7913316 + 3 -0.1659506 0.6264028 4.6346753 + 4 0.4604715 0.4079883 -0.0809772 6.1857435 + 5 0.6087449 -0.0932167 0.5175522 -0.0816289 6.4280603 + 6 0.4250768 0.0035562 0.0031309 -0.0290207 -0.0170414 + 7 -0.0254522 -0.0270774 0.0068390 0.3954154 0.0044003 + 8 0.0038985 0.4198639 -0.0235292 -0.0249205 0.0035809 + 9 0.0048318 -0.0412020 0.4316174 0.0028867 -0.0185761 + + 6 7 8 9 + + 6 0.5679321 + 7 -0.0024487 0.5272638 + 8 -0.0001455 -0.0028260 0.5829006 + 9 -0.0002169 -0.0001514 -0.0010494 0.5957347 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.745857 0.254143 6.076065 -0.076065 + 2 C 5.958115 0.041885 6.138270 -0.138270 + 3 C 5.949761 0.050239 6.130133 -0.130133 + 4 N 7.235958 -0.235958 6.933690 0.066310 + 5 N 7.351875 -0.351875 7.100656 -0.100656 + 6 H 0.950823 0.049177 0.922346 0.077654 + 7 H 0.875963 0.124037 0.868984 0.131016 + 8 H 0.957773 0.042227 0.911362 0.088638 + 9 H 0.973875 0.026125 0.918494 0.081506 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.02 2.58 0.15 0.00 0.00 0.00 0.00 5.75 + 2 C 3.07 2.79 0.10 0.00 0.00 0.00 0.00 5.96 + 3 C 3.09 2.76 0.11 0.00 0.00 0.00 0.00 5.95 + 4 N 3.40 3.79 0.04 0.00 0.00 0.00 0.00 7.24 + 5 N 3.56 3.74 0.05 0.00 0.00 0.00 0.00 7.35 + 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 7 H 0.82 0.06 0.00 0.00 0.00 0.00 0.00 0.88 + 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.204 0.062 1 4 1.361 1.230 1 5 1.313 1.678 + 1 6 1.075 0.988 2 3 1.368 1.653 2 4 1.376 1.152 + 2 8 1.073 0.987 3 5 1.378 1.335 3 9 1.074 0.998 + 4 7 1.003 0.969 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.956 3.956 0.000 + 2 C 3.860 3.860 0.000 + 3 C 4.013 4.013 0.000 + 4 N 3.430 3.430 -0.000 + 5 N 3.086 3.086 0.000 + 6 H 0.998 0.998 0.000 + 7 H 1.002 1.002 0.000 + 8 H 0.995 0.995 0.000 + 9 H 1.002 1.002 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.000000 -0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -3.742935 0.779573 0.000000 3.823257 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 89.12% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 90 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF MOLECULAR ORBITALS = 90 + TOTAL NUMBER OF ATOMIC ORBITALS = 95 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -265.1721525118 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 36927317 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3473715 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.23 TOTAL CPU TIME = 5.8 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 94.28% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. + 3473715 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2356 [IJ|KL] TYPE, 45843 [AJ|KL] TYPE, + 127107 [AB|IJ] TYPE, 230517 [IA|BJ] TYPE, + 1280934 [AB|CI] TYPE, 1786958 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.96 TOTAL CPU TIME = 6.7 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 94.92% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7198541651 CONV.: 1.0353E-02 + ITER: 2 CCSD CORR. ENERGY: -0.7356051232 CONV.: -7.0705E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7370704740 CONV.: -1.8645E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7384948127 CONV.: -1.7490E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7385340711 CONV.: -1.7366E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7392449602 CONV.: -1.5200E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7420218436 CONV.: -6.5066E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7439425423 CONV.: -7.8623E-04 + ITER: 9 CCSD CORR. ENERGY: -0.7441742602 CONV.: 1.4551E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7441983339 CONV.: -5.7068E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7441964684 CONV.: 2.5846E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7441997494 CONV.: -1.0046E-05 + ITER: 13 CCSD CORR. ENERGY: -0.7441987585 CONV.: -4.9462E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7441987103 CONV.: -1.4222E-06 + ITER: 15 CCSD CORR. ENERGY: -0.7441988147 CONV.: -7.6107E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7441988315 CONV.: -2.8237E-07 + ITER: 17 CCSD CORR. ENERGY: -0.7441988554 CONV.: -9.9282E-08 + ITER: 18 CCSD CORR. ENERGY: -0.7441988555 CONV.: -9.9282E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.7204299201 + CCSD CORRELATION ENERGY: -0.7441988555 + + T1 DIAGNOSTIC = 0.01235675 + NORM OF THE T1 VECTOR= 0.06300730 + NORM OF THE T2 VECTOR= 0.46922215 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.022301 FOR I= 18 -> A= 34 + T1 AMPLITUDE IS -0.019236 FOR I= 18 -> A= 20 + T1 AMPLITUDE IS 0.018968 FOR I= 14 -> A= 20 + T1 AMPLITUDE IS 0.015835 FOR I= 17 -> A= 20 + T1 AMPLITUDE IS 0.014117 FOR I= 16 -> A= 19 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.076488 FOR I,J= 18 18 -> A,B= 20 20 + T2 AMPLITUDE IS -0.054129 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS -0.053419 FOR I,J= 17 17 -> A,B= 23 23 + T2 AMPLITUDE IS -0.046136 FOR I,J= 17 17 -> A,B= 20 20 + T2 AMPLITUDE IS -0.035388 FOR I,J= 17 18 -> A,B= 20 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 30.16 TOTAL CPU TIME = 36.9 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 37.4 SECONDS, CPU UTILIZATION IS 98.58% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -224.8353567250 + MBPT(2) ENERGY: -225.5557866451 CORR.E= -0.7204299201 + CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS. + MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.027511350 + 2 0.005263655 + 3 0.002209840 + 4 0.000707143 + 5 0.000311833 + 6 0.000158890 + 7 0.000050222 + 8 0.000016854 + 9 0.000006769 + 10 0.000003667 + 11 0.000001137 + 12 0.000000428 + 13 0.000000190 + 14 0.000000104 + 15 0.000000030 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0504296072 FOR I,J -> A,B = 12 12 18 18 + LA2= -0.0711827922 FOR I,J -> A,B = 13 13 15 15 + MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. -1.429314551 0.286433110 -0.000000000 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9820 1.9778 1.9743 1.9668 1.9658 1.9657 1.9591 1.9552 1.9568 1.9589 + 1.9536 1.9354 1.9226 0.0234 0.0673 0.0210 0.0188 0.0587 0.0168 0.0322 + 0.0259 0.0085 0.0080 0.0261 0.0091 0.0104 0.0089 0.0077 0.0078 0.0284 + 0.0036 0.0207 0.0124 0.0002 0.0003 0.0002 0.0001 0.0113 0.0067 0.0002 + 0.0085 0.0033 0.0001 0.0032 0.0067 0.0075 0.0047 0.0047 0.0044 0.0035 + 0.0060 0.0024 0.0019 0.0015 0.0026 0.0005 0.0031 0.0003 0.0009 0.0010 + 0.0016 0.0014 0.0007 0.0011 0.0001 0.0006 0.0006 0.0015 0.0008 0.0022 + 0.0007 0.0015 0.0004 0.0008 0.0012 0.0003 0.0009 0.0005 0.0017 0.0004 + 0.0013 0.0033 0.0007 0.0004 0.0001 + THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.53 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211 + 2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069 + 3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296 + 4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029 + 5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157 + 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666 + 8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375 + 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120 + 11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002 + 12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122 + 13 C 1 XY -0.000208 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END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 22.88 TOTAL CPU TIME = 59.8 ( 1.0 MIN) + TOTAL WALL CLOCK TIME= 60.6 SECONDS, CPU UTILIZATION IS 98.66% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 11989944 + MEMORY REQUIRED FOR XINTRIPL= 11832696 + MEMORY REQUIRED FOR XINTRIH= 7454088 + MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -225.5795555805 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.026261, TOTAL E= -225.6058165987 + GROUND STATE CR-CC(2,3),B CORRECTION -0.024870, TOTAL E= -225.6044256592 + GROUND STATE CR-CC(2,3),C CORRECTION -0.030298, TOTAL E= -225.6098536335 + GROUND STATE CR-CC(2,3),D CORRECTION -0.030270, TOTAL E= -225.6098254290 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.018773, TOTAL E= -225.5983288239 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.017724, TOTAL E= -225.5972799695 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.021803, TOTAL E= -225.6013590430 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.021782, TOTAL E= -225.6013375822 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019778, TOTAL E= -225.5993339370 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018728, TOTAL E= -225.5982835410 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022813, TOTAL E= -225.6023685987 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.022792, TOTAL E= -225.6023471061 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -225.6058165987 CORR.E= -0.7704598738 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -225.6098254290 CORR.E= -0.7744687040 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 65.4 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 65.42 TOTAL CPU TIME = 125.2 ( 2.1 MIN) + TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.29% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00367 1.87068 + 2 C 1 S 0.68278 0.49183 + 3 C 1 S 0.34062 0.26945 + 4 C 1 X 0.66355 0.58925 + 5 C 1 Y 0.74369 0.65168 + 6 C 1 Z 0.61432 0.56697 + 7 C 1 X 0.12308 0.25752 + 8 C 1 Y 0.12077 0.31480 + 9 C 1 Z 0.40066 0.42980 + 10 C 1 XX 0.01008 0.20515 + 11 C 1 YY 0.05871 0.21773 + 12 C 1 ZZ 0.03901 0.08698 + 13 C 1 XY 0.03221 0.07901 + 14 C 1 XZ 0.01536 0.07049 + 15 C 1 YZ 0.00000 0.02176 + 16 C 2 S 2.00395 1.86987 + 17 C 2 S 0.66842 0.48527 + 18 C 2 S 0.39593 0.27399 + 19 C 2 X 0.75982 0.66883 + 20 C 2 Y 0.64374 0.57096 + 21 C 2 Z 0.63554 0.58216 + 22 C 2 X 0.18503 0.32509 + 23 C 2 Y 0.12534 0.27178 + 24 C 2 Z 0.44992 0.46770 + 25 C 2 XX 0.00954 0.19923 + 26 C 2 YY 0.03576 0.18638 + 27 C 2 ZZ 0.03278 0.09092 + 28 C 2 XY 0.01677 0.07886 + 29 C 2 XZ 0.02059 0.03204 + 30 C 2 YZ 0.00000 0.04397 + 31 C 3 S 2.00402 1.86997 + 32 C 3 S 0.67012 0.48719 + 33 C 3 S 0.41946 0.27323 + 34 C 3 X 0.72186 0.63992 + 35 C 3 Y 0.70253 0.61777 + 36 C 3 Z 0.61024 0.55565 + 37 C 3 X 0.14219 0.30283 + 38 C 3 Y 0.16734 0.30785 + 39 C 3 Z 0.43195 0.45487 + 40 C 3 XX 0.00903 0.19355 + 41 C 3 YY 0.03605 0.19768 + 42 C 3 ZZ 0.03721 0.08981 + 43 C 3 XY 0.01912 0.08596 + 44 C 3 XZ 0.01667 0.03986 + 45 C 3 YZ 0.00000 0.02692 + 46 N 4 S 2.00376 1.88847 + 47 N 4 S 0.74192 0.52724 + 48 N 4 S 0.62933 0.31798 + 49 N 4 X 0.77953 0.68592 + 50 N 4 Y 0.77783 0.69470 + 51 N 4 Z 0.87585 0.81573 + 52 N 4 X 0.27936 0.40969 + 53 N 4 Y 0.33115 0.40335 + 54 N 4 Z 0.64620 0.60484 + 55 N 4 XX 0.00760 0.18052 + 56 N 4 YY 0.01574 0.17059 + 57 N 4 ZZ 0.01720 0.11757 + 58 N 4 XY 0.00869 0.03971 + 59 N 4 XZ 0.01344 0.01265 + 60 N 4 YZ 0.00000 0.02353 + 61 N 5 S 2.00363 1.89481 + 62 N 5 S 0.78745 0.56866 + 63 N 5 S 0.73124 0.39819 + 64 N 5 X 0.90785 0.85493 + 65 N 5 Y 0.72528 0.65072 + 66 N 5 Z 0.66277 0.60682 + 67 N 5 X 0.59156 0.59355 + 68 N 5 Y 0.28463 0.39373 + 69 N 5 Z 0.48319 0.51442 + 70 N 5 XX 0.00908 0.16890 + 71 N 5 YY 0.01209 0.18416 + 72 N 5 ZZ 0.02193 0.14976 + 73 N 5 XY 0.01235 0.04198 + 74 N 5 XZ 0.01154 0.01363 + 75 N 5 YZ 0.00000 0.02179 + 76 H 6 S 0.75096 0.59436 + 77 H 6 S 0.17868 0.25093 + 78 H 6 X 0.00493 0.01379 + 79 H 6 Y 0.02113 0.04590 + 80 H 6 Z 0.00823 0.02248 + 81 H 7 S 0.72424 0.55691 + 82 H 7 S 0.10787 0.18719 + 83 H 7 X 0.02860 0.05333 + 84 H 7 Y 0.01372 0.03233 + 85 H 7 Z 0.01535 0.04362 + 86 H 8 S 0.74633 0.57956 + 87 H 8 S 0.18840 0.25150 + 88 H 8 X 0.01398 0.03178 + 89 H 8 Y 0.01221 0.02811 + 90 H 8 Z 0.00902 0.02444 + 91 H 9 S 0.75341 0.58867 + 92 H 9 S 0.19675 0.25229 + 93 H 9 X 0.00964 0.02278 + 94 H 9 Y 0.01648 0.03600 + 95 H 9 Z 0.00844 0.02228 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.7859350 + 2 -0.1215970 5.0012552 + 3 -0.1670468 0.4939377 4.8525393 + 4 0.4207655 0.3848245 -0.0663293 6.1576305 + 5 0.5587345 -0.0850411 0.4917359 -0.0788116 6.3847607 + 6 0.3875983 0.0043450 0.0036347 -0.0298090 -0.0175742 + 7 -0.0257291 -0.0291660 0.0080202 0.3625819 0.0054556 + 8 0.0045360 0.3811837 -0.0261841 -0.0264609 0.0045677 + 9 0.0053045 -0.0466069 0.3974769 0.0032254 -0.0192336 + + 6 7 8 9 + + 6 0.6189261 + 7 -0.0026741 0.5744014 + 8 -0.0002073 -0.0029273 0.6367919 + 9 -0.0003107 -0.0001813 -0.0013712 0.6464269 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.848501 0.151499 6.123075 -0.123075 + 2 C 5.983135 0.016865 6.147036 -0.147036 + 3 C 5.987785 0.012215 6.143066 -0.143066 + 4 N 7.127617 -0.127617 6.892487 0.107513 + 5 N 7.244594 -0.244594 7.056071 -0.056071 + 6 H 0.963929 0.036071 0.927464 0.072536 + 7 H 0.889781 0.110219 0.873374 0.126626 + 8 H 0.969928 0.030072 0.915395 0.084605 + 9 H 0.984730 0.015270 0.922032 0.077968 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.03 2.67 0.16 0.00 0.00 0.00 0.00 5.85 + 2 C 3.07 2.80 0.12 0.00 0.00 0.00 0.00 5.98 + 3 C 3.09 2.78 0.12 0.00 0.00 0.00 0.00 5.99 + 4 N 3.38 3.69 0.06 0.00 0.00 0.00 0.00 7.13 + 5 N 3.52 3.66 0.07 0.00 0.00 0.00 0.00 7.24 + 6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 7 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.89 + 8 H 0.93 0.04 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.204 0.054 1 4 1.361 1.176 1 5 1.313 1.566 + 1 6 1.075 0.934 2 3 1.368 1.493 2 4 1.376 1.127 + 2 8 1.073 0.931 3 5 1.378 1.295 3 9 1.074 0.944 + 4 7 1.003 0.920 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.085 3.736 0.349 + 2 C 3.970 3.614 0.355 + 3 C 4.124 3.769 0.355 + 4 N 3.670 3.308 0.363 + 5 N 3.340 2.947 0.394 + 6 H 1.011 0.949 0.063 + 7 H 1.016 0.957 0.059 + 8 H 1.007 0.943 0.063 + 9 H 1.014 0.950 0.064 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.000000 -0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -3.632983 0.728046 0.000000 3.705215 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 125.2 ( 2.1 MIN) + TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.28% + 36927317 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:48 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 117.925 + 7.289 = 125.214 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-6.local were: +-rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174835/imidazole.dat +-rw-rw-r-- 1 scemama scemama 1002 Jul 26 16:34 /state/partition1/1174835/imidazole.F05 +-rw-rw-r-- 1 scemama scemama 64085696 Jul 26 16:34 /state/partition1/1174835/imidazole.F08 +-rw-rw-r-- 1 scemama scemama 41792960 Jul 26 16:34 /state/partition1/1174835/imidazole.F09 +-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174835/imidazole.F10 +-rw-rw-r-- 1 scemama scemama 7642624 Jul 26 16:35 /state/partition1/1174835/imidazole.F70 +-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174835/imidazole.F71 +-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174835/imidazole.F72 +-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174835/imidazole.F73 +-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174835/imidazole.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174835/imidazole.F75 +-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174835/imidazole.F76 +-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174835/imidazole.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F81 +-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174835/imidazole.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F84 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174835/imidazole.F85 +-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174835/imidazole.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F88 +-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174835/imidazole.F89 +-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174835/imidazole.F90 +-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174835/imidazole.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F94 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174835/imidazole.F95 +-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F96 +-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174835/imidazole.F97 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174835/imidazole.F98 +-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F99 diff --git a/output/CRCC23/pyrazine.inp b/output/CRCC23/pyrazine.inp new file mode 100644 index 0000000..e28f759 --- /dev/null +++ b/output/CRCC23/pyrazine.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.12814594 0.69592552 +C 6.0 0.00000000 -1.12814594 0.69592552 +C 6.0 0.00000000 1.12814594 -0.69592552 +C 6.0 0.00000000 -1.12814594 -0.69592552 +N 7.0 0.00000000 0.00000000 1.41089287 +N 7.0 0.00000000 0.00000000 -1.41089287 +H 1.0 0.00000000 2.05718388 1.24480592 +H 1.0 0.00000000 -2.05718388 1.24480592 +H 1.0 0.00000000 2.05718388 -1.24480592 +H 1.0 0.00000000 -2.05718388 -1.24480592 + $END diff --git a/output/CRCC23/pyrazine.out b/output/CRCC23/pyrazine.out new file mode 100644 index 0000000..8b2878f --- /dev/null +++ b/output/CRCC23/pyrazine.out @@ -0,0 +1,6230 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-8.local +under operating system Linux at Mon Jul 26 16:35:07 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-8 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174836 +GAMESS supplementary output files will be written to /state/partition1/1174836 +Copying input file pyrazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyrazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:35:07 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.12814594 0.69592552 + INPUT CARD>C 6.0 0.00000000 -1.12814594 0.69592552 + INPUT CARD>C 6.0 0.00000000 1.12814594 -0.69592552 + INPUT CARD>C 6.0 0.00000000 -1.12814594 -0.69592552 + INPUT CARD>N 7.0 0.00000000 0.00000000 1.41089287 + INPUT CARD>N 7.0 0.00000000 0.00000000 -1.41089287 + INPUT CARD>H 1.0 0.00000000 2.05718388 1.24480592 + INPUT CARD>H 1.0 0.00000000 -2.05718388 1.24480592 + INPUT CARD>H 1.0 0.00000000 2.05718388 -1.24480592 + INPUT CARD>H 1.0 0.00000000 -2.05718388 -1.24480592 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.1318867008 1.3151085407 + C 6.0 0.0000000000 -2.1318867008 1.3151085407 + C 6.0 0.0000000000 2.1318867008 -1.3151085407 + C 6.0 0.0000000000 -2.1318867008 -1.3151085407 + N 7.0 0.0000000000 0.0000000000 2.6662009223 + N 7.0 0.0000000000 0.0000000000 -2.6662009223 + H 1.0 0.0000000000 3.8875138396 2.3523420967 + H 1.0 0.0000000000 -3.8875138396 2.3523420967 + H 1.0 0.0000000000 3.8875138396 -2.3523420967 + H 1.0 0.0000000000 -3.8875138396 -2.3523420967 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 2.2562919 * 1.3918510 * 2.6510568 * 1.3356240 * + 2 C 2.2562919 * 0.0000000 2.6510568 * 1.3918510 * 1.3356240 * + 3 C 1.3918510 * 2.6510568 * 0.0000000 2.2562919 * 2.3898529 * + 4 C 2.6510568 * 1.3918510 * 2.2562919 * 0.0000000 2.3898529 * + 5 N 1.3356240 * 1.3356240 * 2.3898529 * 2.3898529 * 0.0000000 + 6 N 2.3898529 * 2.3898529 * 1.3356240 * 1.3356240 * 2.8217857 * + 7 H 1.0790650 * 3.2322741 2.1516389 * 3.7299818 2.0638775 * + 8 H 3.2322741 1.0790650 * 3.7299818 2.1516389 * 2.0638775 * + 9 H 2.1516389 * 3.7299818 1.0790650 * 3.2322741 3.3592769 + 10 H 3.7299818 2.1516389 * 3.2322741 1.0790650 * 3.3592769 + + 6 N 7 H 8 H 9 H 10 H + + 1 C 2.3898529 * 1.0790650 * 3.2322741 2.1516389 * 3.7299818 + 2 C 2.3898529 * 3.2322741 1.0790650 * 3.7299818 2.1516389 * + 3 C 1.3356240 * 2.1516389 * 3.7299818 1.0790650 * 3.2322741 + 4 C 1.3356240 * 3.7299818 2.1516389 * 3.2322741 1.0790650 * + 5 N 2.8217857 * 2.0638775 * 2.0638775 * 3.3592769 3.3592769 + 6 N 0.0000000 3.3592769 3.3592769 2.0638775 * 2.0638775 * + 7 H 3.3592769 0.0000000 4.1143678 2.4896118 * 4.8089697 + 8 H 3.3592769 4.1143678 0.0000000 4.8089697 2.4896118 * + 9 H 2.0638775 * 2.4896118 * 4.8089697 0.0000000 4.1143678 + 10 H 2.0638775 * 4.8089697 2.4896118 * 4.1143678 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 209.0820594095 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 104 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 20.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 100016 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6451 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 145 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 9749 + II,JST,KST,LST = 17 1 1 1 NREC = 6 INTLOC =10523 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC = 3985 + II,JST,KST,LST = 19 1 1 1 NREC = 16 INTLOC = 3019 + II,JST,KST,LST = 20 1 1 1 NREC = 17 INTLOC =13818 + II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC =11766 + II,JST,KST,LST = 22 1 1 1 NREC = 21 INTLOC =11651 + II,JST,KST,LST = 23 1 1 1 NREC = 27 INTLOC =13588 + II,JST,KST,LST = 24 1 1 1 NREC = 35 INTLOC = 1039 + II,JST,KST,LST = 25 1 1 1 NREC = 52 INTLOC =12486 + II,JST,KST,LST = 26 1 1 1 NREC = 56 INTLOC =14734 + II,JST,KST,LST = 27 1 1 1 NREC = 61 INTLOC = 6254 + II,JST,KST,LST = 28 1 1 1 NREC = 66 INTLOC = 1485 + II,JST,KST,LST = 29 1 1 1 NREC = 80 INTLOC = 5728 + II,JST,KST,LST = 30 1 1 1 NREC = 96 INTLOC =10515 + II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 780 + II,JST,KST,LST = 32 1 1 1 NREC = 143 INTLOC = 9128 + II,JST,KST,LST = 33 1 1 1 NREC = 151 INTLOC =13978 + II,JST,KST,LST = 34 1 1 1 NREC = 160 INTLOC =10597 + II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC = 8976 + II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12707 + II,JST,KST,LST = 37 1 1 1 NREC = 283 INTLOC = 2787 + II,JST,KST,LST = 38 1 1 1 NREC = 296 INTLOC = 9438 + II,JST,KST,LST = 39 1 1 1 NREC = 311 INTLOC = 386 + II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 2313 + II,JST,KST,LST = 41 1 1 1 NREC = 365 INTLOC = 6741 + II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC = 4393 + II,JST,KST,LST = 43 1 1 1 NREC = 425 INTLOC =10399 + II,JST,KST,LST = 44 1 1 1 NREC = 443 INTLOC = 1106 + II,JST,KST,LST = 45 1 1 1 NREC = 462 INTLOC = 8940 + II,JST,KST,LST = 46 1 1 1 NREC = 512 INTLOC = 4568 + II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC =12474 + II,JST,KST,LST = 48 1 1 1 NREC = 554 INTLOC = 4116 + SCHWARZ INEQUALITY TEST SKIPPED 25967 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9118307 + 608 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 97.27% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 209.0820594095 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -261.9511473089 -261.9511473089 0.197868088 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -262.6452424079 -0.6940950990 0.076381307 0.070009548 0.000000000 0.000000000 + 3 2 0 -262.6922485255 -0.0470061176 0.040417335 0.025856448 0.000000000 0.000000000 + 4 3 0 -262.7025959025 -0.0103473770 0.006870587 0.004676624 0.000000000 0.000000000 + 5 4 0 -262.7029501045 -0.0003542020 0.003127014 0.001957898 0.000000000 0.000000000 + 6 5 0 -262.7030093536 -0.0000592491 0.000528059 0.000226553 0.000000000 0.000000000 + 7 6 0 -262.7030107785 -0.0000014249 0.000210457 0.000105620 0.000000000 0.000000000 + 8 7 0 -262.7030109322 -0.0000001537 0.000054046 0.000028420 0.000000000 0.000000000 + 9 8 0 -262.7030109444 -0.0000000123 0.000018583 0.000007105 0.000000000 0.000000000 + 10 9 0 -262.7030109459 -0.0000000015 0.000004730 0.000001344 0.000000000 0.000000000 + 11 10 0 -262.7030109460 -0.0000000001 0.000001306 0.000000369 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.65 TOTAL CPU TIME = 4.1 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 95.83% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00401 1.86996 + 2 C 1 S 0.67152 0.48707 + 3 C 1 S 0.39838 0.27110 + 4 C 1 X 0.52339 0.47398 + 5 C 1 Y 0.71868 0.63601 + 6 C 1 Z 0.74967 0.66259 + 7 C 1 X 0.41603 0.43860 + 8 C 1 Y 0.17752 0.31241 + 9 C 1 Z 0.13026 0.30442 + 10 C 1 XX 0.02997 0.08492 + 11 C 1 YY 0.01431 0.19946 + 12 C 1 ZZ 0.01242 0.20254 + 13 C 1 XY 0.01269 0.02220 + 14 C 1 XZ 0.03960 0.02855 + 15 C 1 YZ 0.00000 0.09119 + 16 C 2 S 2.00401 1.86996 + 17 C 2 S 0.67152 0.48707 + 18 C 2 S 0.39838 0.27110 + 19 C 2 X 0.52339 0.47398 + 20 C 2 Y 0.71868 0.63601 + 21 C 2 Z 0.74967 0.66259 + 22 C 2 X 0.41603 0.43860 + 23 C 2 Y 0.17752 0.31241 + 24 C 2 Z 0.13026 0.30442 + 25 C 2 XX 0.02997 0.08492 + 26 C 2 YY 0.01431 0.19946 + 27 C 2 ZZ 0.01242 0.20254 + 28 C 2 XY 0.01269 0.02220 + 29 C 2 XZ 0.03960 0.02855 + 30 C 2 YZ 0.00000 0.09119 + 31 C 3 S 2.00401 1.86996 + 32 C 3 S 0.67152 0.48707 + 33 C 3 S 0.39838 0.27110 + 34 C 3 X 0.52339 0.47398 + 35 C 3 Y 0.71868 0.63601 + 36 C 3 Z 0.74967 0.66259 + 37 C 3 X 0.41603 0.43860 + 38 C 3 Y 0.17752 0.31241 + 39 C 3 Z 0.13026 0.30442 + 40 C 3 XX 0.02997 0.08492 + 41 C 3 YY 0.01431 0.19946 + 42 C 3 ZZ 0.01242 0.20254 + 43 C 3 XY 0.01269 0.02220 + 44 C 3 XZ 0.03960 0.02855 + 45 C 3 YZ 0.00000 0.09119 + 46 C 4 S 2.00401 1.86996 + 47 C 4 S 0.67152 0.48707 + 48 C 4 S 0.39838 0.27110 + 49 C 4 X 0.52339 0.47398 + 50 C 4 Y 0.71868 0.63601 + 51 C 4 Z 0.74967 0.66259 + 52 C 4 X 0.41603 0.43860 + 53 C 4 Y 0.17752 0.31241 + 54 C 4 Z 0.13026 0.30442 + 55 C 4 XX 0.02997 0.08492 + 56 C 4 YY 0.01431 0.19946 + 57 C 4 ZZ 0.01242 0.20254 + 58 C 4 XY 0.01269 0.02220 + 59 C 4 XZ 0.03960 0.02855 + 60 C 4 YZ 0.00000 0.09119 + 61 N 5 S 2.00376 1.89364 + 62 N 5 S 0.78126 0.56638 + 63 N 5 S 0.77804 0.38904 + 64 N 5 X 0.56218 0.50942 + 65 N 5 Y 0.75056 0.66945 + 66 N 5 Z 0.96511 0.91574 + 67 N 5 X 0.48311 0.50583 + 68 N 5 Y 0.29619 0.38244 + 69 N 5 Z 0.62283 0.61119 + 70 N 5 XX 0.00572 0.14390 + 71 N 5 YY 0.00701 0.19223 + 72 N 5 ZZ 0.00788 0.16374 + 73 N 5 XY 0.00737 0.01732 + 74 N 5 XZ 0.02046 0.00742 + 75 N 5 YZ 0.00000 0.03744 + 76 N 6 S 2.00376 1.89364 + 77 N 6 S 0.78126 0.56638 + 78 N 6 S 0.77804 0.38904 + 79 N 6 X 0.56218 0.50942 + 80 N 6 Y 0.75056 0.66945 + 81 N 6 Z 0.96511 0.91574 + 82 N 6 X 0.48311 0.50583 + 83 N 6 Y 0.29619 0.38244 + 84 N 6 Z 0.62283 0.61119 + 85 N 6 XX 0.00572 0.14390 + 86 N 6 YY 0.00701 0.19223 + 87 N 6 ZZ 0.00788 0.16374 + 88 N 6 XY 0.00737 0.01732 + 89 N 6 XZ 0.02046 0.00742 + 90 N 6 YZ 0.00000 0.03744 + 91 H 7 S 0.76369 0.60293 + 92 H 7 S 0.16052 0.23798 + 93 H 7 X 0.00519 0.01667 + 94 H 7 Y 0.01753 0.03385 + 95 H 7 Z 0.00888 0.02097 + 96 H 8 S 0.76369 0.60293 + 97 H 8 S 0.16052 0.23798 + 98 H 8 X 0.00519 0.01667 + 99 H 8 Y 0.01753 0.03385 + 100 H 8 Z 0.00888 0.02097 + 101 H 9 S 0.76369 0.60293 + 102 H 9 S 0.16052 0.23798 + 103 H 9 X 0.00519 0.01667 + 104 H 9 Y 0.01753 0.03385 + 105 H 9 Z 0.00888 0.02097 + 106 H 10 S 0.76369 0.60293 + 107 H 10 S 0.16052 0.23798 + 108 H 10 X 0.00519 0.01667 + 109 H 10 Y 0.01753 0.03385 + 110 H 10 Z 0.00888 0.02097 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6291585 + 2 -0.1104523 4.6291585 + 3 0.5423651 -0.0251106 4.6291585 + 4 -0.0251106 0.5423651 -0.1104523 4.6291585 + 5 0.5340816 0.5340816 -0.0574253 -0.0574253 6.3853713 + 6 -0.0574253 -0.0574253 0.5340816 0.5340816 -0.0093354 + 7 0.4237315 0.0031480 -0.0411247 0.0000864 -0.0225272 + 8 0.0031480 0.4237315 0.0000864 -0.0411247 -0.0225272 + 9 -0.0411247 0.0000864 0.4237315 0.0031480 0.0035925 + 10 0.0000864 -0.0411247 0.0031480 0.4237315 0.0035925 + + 6 7 8 9 10 + + 6 6.3853713 + 7 0.0035925 0.5928323 + 8 0.0035925 -0.0002431 0.5928323 + 9 -0.0225272 -0.0037593 0.0000660 0.5928323 + 10 -0.0225272 0.0000660 -0.0037593 -0.0002431 0.5928323 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.898458 0.101542 6.084998 -0.084998 + 2 C 5.898458 0.101542 6.084998 -0.084998 + 3 C 5.898458 0.101542 6.084998 -0.084998 + 4 C 5.898458 0.101542 6.084998 -0.084998 + 5 N 7.291479 -0.291479 7.005187 -0.005187 + 6 N 7.291479 -0.291479 7.005187 -0.005187 + 7 H 0.955802 0.044198 0.912409 0.087591 + 8 H 0.955802 0.044198 0.912409 0.087591 + 9 H 0.955802 0.044198 0.912409 0.087591 + 10 H 0.955802 0.044198 0.912409 0.087591 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 2 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 3 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 4 C 3.07 2.72 0.11 0.00 0.00 0.00 0.00 5.90 + 5 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29 + 6 N 3.56 3.68 0.05 0.00 0.00 0.00 0.00 7.29 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 3 1.392 1.415 1 4 2.651 0.100 1 5 1.336 1.497 + 1 7 1.079 0.986 2 3 2.651 0.100 2 4 1.392 1.415 + 2 5 1.336 1.497 2 8 1.079 0.986 3 6 1.336 1.497 + 3 9 1.079 0.986 4 6 1.336 1.497 4 10 1.079 0.986 + 5 6 2.822 0.076 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.982 3.982 -0.000 + 2 C 3.982 3.982 0.000 + 3 C 3.982 3.982 -0.000 + 4 C 3.982 3.982 0.000 + 5 N 3.086 3.086 -0.000 + 6 N 3.086 3.086 -0.000 + 7 H 0.991 0.991 -0.000 + 8 H 0.991 0.991 -0.000 + 9 H 0.991 0.991 0.000 + 10 H 0.991 0.991 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.2 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 95.19% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 104 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF ATOMIC ORBITALS = 110 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -321.9726354040 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 65932622 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 33026672 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.78 SECONDS. + PASS # 2 TOOK 3.52 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1528736 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.44 TOTAL CPU TIME = 10.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 97.34% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. + 1528736 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1138 [IJ|KL] TYPE, 20473 [AJ|KL] TYPE, + 56142 [AB|IJ] TYPE, 103045 [IA|BJ] TYPE, + 564375 [AB|CI] TYPE, 783563 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.50 TOTAL CPU TIME = 12.1 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 97.35% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8298968309 CONV.: 1.7240E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8508856781 CONV.: -1.0460E-02 + ITER: 3 CCSD CORR. ENERGY: -0.8519223739 CONV.: -3.2848E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8541557325 CONV.: -1.9589E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8542555313 CONV.: -1.9295E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8557095376 CONV.: -1.5152E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8602468107 CONV.: -2.1066E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8610103444 CONV.: 4.4556E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8610191917 CONV.: 9.5850E-05 + ITER: 10 CCSD CORR. ENERGY: -0.8610298957 CONV.: 4.8623E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8610275331 CONV.: 9.4390E-06 + ITER: 12 CCSD CORR. ENERGY: -0.8610287350 CONV.: -3.4345E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8610284542 CONV.: 1.5055E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8610284742 CONV.: 5.6060E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8610284853 CONV.: 2.0704E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8610284855 CONV.: 7.6005E-08 + ITER: 17 CCSD CORR. ENERGY: -0.8610284885 CONV.: 7.6005E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8346177006 + CCSD CORRELATION ENERGY: -0.8610284885 + + T1 DIAGNOSTIC = 0.01113933 + NORM OF THE T1 VECTOR= 0.06101265 + NORM OF THE T2 VECTOR= 0.51534094 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.024401 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.018067 FOR I= 19 -> A= 56 + T1 AMPLITUDE IS 0.017353 FOR I= 19 -> A= 41 + T1 AMPLITUDE IS 0.014782 FOR I= 20 -> A= 24 + T1 AMPLITUDE IS -0.014305 FOR I= 16 -> A= 37 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.093580 FOR I,J= 19 19 -> A,B= 22 22 + T2 AMPLITUDE IS -0.092306 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS 0.051415 FOR I,J= 19 21 -> A,B= 23 22 + T2 AMPLITUDE IS 0.043344 FOR I,J= 16 19 -> A,B= 22 28 + T2 AMPLITUDE IS -0.041678 FOR I,J= 21 21 -> A,B= 22 22 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 62.50 TOTAL CPU TIME = 74.6 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 75.4 SECONDS, CPU UTILIZATION IS 98.99% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -262.7030109460 + MBPT(2) ENERGY: -263.5376286466 CORR.E= -0.8346177006 + CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS. + MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.030611216 + 2 0.005824014 + 3 0.001886348 + 4 0.000547650 + 5 0.000213382 + 6 0.000101916 + 7 0.000030486 + 8 0.000007633 + 9 0.000002164 + 10 0.000001113 + 11 0.000000319 + 12 0.000000103 + 13 0.000000041 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0878450670 FOR I,J -> A,B = 13 13 16 16 + LA2= -0.0872503361 FOR I,J -> A,B = 15 15 17 17 + MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9814 1.9788 1.9750 1.9699 1.9680 1.9666 1.9583 1.9621 1.9602 1.9455 + 1.9552 1.9598 1.9171 1.9528 1.9135 0.0799 0.0654 0.0240 0.0206 0.0172 + 0.0188 0.0407 0.0293 0.0301 0.0244 0.0286 0.0250 0.0073 0.0083 0.0101 + 0.0075 0.0079 0.0079 0.0102 0.0068 0.0002 0.0125 0.0036 0.0002 0.0002 + 0.0182 0.0001 0.0125 0.0078 0.0064 0.0065 0.0011 0.0055 0.0002 0.0031 + 0.0034 0.0079 0.0041 0.0029 0.0001 0.0049 0.0057 0.0056 0.0055 0.0024 + 0.0017 0.0018 0.0015 0.0032 0.0008 0.0031 0.0024 0.0010 0.0009 0.0007 + 0.0019 0.0005 0.0009 0.0001 0.0013 0.0010 0.0013 0.0023 0.0005 0.0006 + 0.0007 0.0034 0.0011 0.0008 0.0004 0.0017 0.0006 0.0005 0.0013 0.0010 + 0.0011 0.0005 0.0029 0.0002 0.0003 0.0003 0.0001 0.0005 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.000125 0.000048 0.500894 0.500806 0.501090 + 2 C 1 S 0.000139 -0.000030 0.002012 0.001872 0.002170 + 3 C 1 S 0.003901 0.001395 -0.001870 -0.001809 -0.001149 + 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 1 Y -0.000039 0.000066 -0.000233 -0.000288 -0.000263 + 6 C 1 Z -0.000075 0.000083 0.000111 0.000265 0.000121 + 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 C 1 Y -0.002733 -0.000805 0.000322 -0.000744 -0.002125 + 9 C 1 Z -0.000772 0.000143 0.000662 -0.000126 -0.000129 + 10 C 1 XX 0.000123 0.000075 -0.000146 -0.000278 -0.000675 + 11 C 1 YY -0.000229 -0.000100 0.000057 0.000269 0.000352 + 12 C 1 ZZ 0.000106 0.000026 0.000089 0.000009 0.000322 + 13 C 1 XY 0.000000 0.000000 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END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 44.28 TOTAL CPU TIME = 118.9 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.9 SECONDS, CPU UTILIZATION IS 99.13% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 21108062 + MEMORY REQUIRED FOR XINTRIPL= 20829182 + MEMORY REQUIRED FOR XINTRIH= 13091507 + MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -263.5640394345 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.032966, TOTAL E= -263.5970059328 + GROUND STATE CR-CC(2,3),B CORRECTION -0.031076, TOTAL E= -263.5951149540 + GROUND STATE CR-CC(2,3),C CORRECTION -0.037721, TOTAL E= -263.6017605054 + GROUND STATE CR-CC(2,3),D CORRECTION -0.037683, TOTAL E= -263.6017227985 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.022698, TOTAL E= -263.5867373987 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.021341, TOTAL E= -263.5853801524 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.026109, TOTAL E= -263.5901479993 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.026081, TOTAL E= -263.5901208895 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5878101951 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022411, TOTAL E= -263.5864506868 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5912264722 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5911993169 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -263.5640394345 CORR.E= -0.8610284885 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.5970059328 CORR.E= -0.8939949868 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6017227985 CORR.E= -0.8987118525 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 138.7 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 138.67 TOTAL CPU TIME = 257.5 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 99.56% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00401 1.87011 + 2 C 1 S 0.68265 0.49287 + 3 C 1 S 0.39083 0.26975 + 4 C 1 X 0.55433 0.50014 + 5 C 1 Y 0.72245 0.63515 + 6 C 1 Z 0.74739 0.65842 + 7 C 1 X 0.38681 0.41099 + 8 C 1 Y 0.17576 0.31003 + 9 C 1 Z 0.14923 0.30635 + 10 C 1 XX 0.03137 0.09056 + 11 C 1 YY 0.01686 0.19757 + 12 C 1 ZZ 0.01548 0.20034 + 13 C 1 XY 0.01598 0.02501 + 14 C 1 XZ 0.04231 0.03215 + 15 C 1 YZ 0.00000 0.09564 + 16 C 2 S 2.00401 1.87011 + 17 C 2 S 0.68265 0.49287 + 18 C 2 S 0.39083 0.26975 + 19 C 2 X 0.55433 0.50014 + 20 C 2 Y 0.72245 0.63515 + 21 C 2 Z 0.74739 0.65842 + 22 C 2 X 0.38681 0.41099 + 23 C 2 Y 0.17576 0.31003 + 24 C 2 Z 0.14923 0.30635 + 25 C 2 XX 0.03137 0.09056 + 26 C 2 YY 0.01686 0.19757 + 27 C 2 ZZ 0.01548 0.20034 + 28 C 2 XY 0.01598 0.02501 + 29 C 2 XZ 0.04231 0.03215 + 30 C 2 YZ 0.00000 0.09564 + 31 C 3 S 2.00401 1.87011 + 32 C 3 S 0.68265 0.49287 + 33 C 3 S 0.39083 0.26975 + 34 C 3 X 0.55433 0.50014 + 35 C 3 Y 0.72245 0.63515 + 36 C 3 Z 0.74739 0.65842 + 37 C 3 X 0.38681 0.41099 + 38 C 3 Y 0.17576 0.31003 + 39 C 3 Z 0.14923 0.30635 + 40 C 3 XX 0.03137 0.09056 + 41 C 3 YY 0.01686 0.19757 + 42 C 3 ZZ 0.01548 0.20034 + 43 C 3 XY 0.01598 0.02501 + 44 C 3 XZ 0.04231 0.03215 + 45 C 3 YZ 0.00000 0.09564 + 46 C 4 S 2.00401 1.87011 + 47 C 4 S 0.68265 0.49287 + 48 C 4 S 0.39083 0.26975 + 49 C 4 X 0.55433 0.50014 + 50 C 4 Y 0.72245 0.63515 + 51 C 4 Z 0.74739 0.65842 + 52 C 4 X 0.38681 0.41099 + 53 C 4 Y 0.17576 0.31003 + 54 C 4 Z 0.14923 0.30635 + 55 C 4 XX 0.03137 0.09056 + 56 C 4 YY 0.01686 0.19757 + 57 C 4 ZZ 0.01548 0.20034 + 58 C 4 XY 0.01598 0.02501 + 59 C 4 XZ 0.04231 0.03215 + 60 C 4 YZ 0.00000 0.09564 + 61 N 5 S 2.00377 1.89389 + 62 N 5 S 0.79285 0.57070 + 63 N 5 S 0.72512 0.38394 + 64 N 5 X 0.59952 0.54266 + 65 N 5 Y 0.75184 0.66785 + 66 N 5 Z 0.94108 0.89121 + 67 N 5 X 0.43905 0.47056 + 68 N 5 Y 0.26859 0.37520 + 69 N 5 Z 0.60599 0.60408 + 70 N 5 XX 0.01051 0.14756 + 71 N 5 YY 0.01047 0.19095 + 72 N 5 ZZ 0.01143 0.16317 + 73 N 5 XY 0.01111 0.02112 + 74 N 5 XZ 0.02274 0.01168 + 75 N 5 YZ 0.00000 0.04214 + 76 N 6 S 2.00377 1.89389 + 77 N 6 S 0.79285 0.57070 + 78 N 6 S 0.72512 0.38394 + 79 N 6 X 0.59952 0.54266 + 80 N 6 Y 0.75184 0.66785 + 81 N 6 Z 0.94108 0.89121 + 82 N 6 X 0.43905 0.47056 + 83 N 6 Y 0.26859 0.37520 + 84 N 6 Z 0.60599 0.60408 + 85 N 6 XX 0.01051 0.14756 + 86 N 6 YY 0.01047 0.19095 + 87 N 6 ZZ 0.01143 0.16317 + 88 N 6 XY 0.01111 0.02112 + 89 N 6 XZ 0.02274 0.01168 + 90 N 6 YZ 0.00000 0.04214 + 91 H 7 S 0.75620 0.59560 + 92 H 7 S 0.17835 0.24218 + 93 H 7 X 0.00697 0.01882 + 94 H 7 Y 0.01648 0.03633 + 95 H 7 Z 0.00951 0.02364 + 96 H 8 S 0.75620 0.59560 + 97 H 8 S 0.17835 0.24218 + 98 H 8 X 0.00697 0.01882 + 99 H 8 Y 0.01648 0.03633 + 100 H 8 Z 0.00951 0.02364 + 101 H 9 S 0.75620 0.59560 + 102 H 9 S 0.17835 0.24218 + 103 H 9 X 0.00697 0.01882 + 104 H 9 Y 0.01648 0.03633 + 105 H 9 Z 0.00951 0.02364 + 106 H 10 S 0.75620 0.59560 + 107 H 10 S 0.17835 0.24218 + 108 H 10 X 0.00697 0.01882 + 109 H 10 Y 0.01648 0.03633 + 110 H 10 Z 0.00951 0.02364 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.8427332 + 2 -0.1101444 4.8427332 + 3 0.4404738 -0.0251716 4.8427332 + 4 -0.0251716 0.4404738 -0.1101444 4.8427332 + 5 0.4976506 0.4976506 -0.0538468 -0.0538468 6.3594327 + 6 -0.0538468 -0.0538468 0.4976506 0.4976506 -0.0130839 + 7 0.3832466 0.0033629 -0.0431756 0.0003275 -0.0242363 + 8 0.0033629 0.3832466 0.0003275 -0.0431756 -0.0242363 + 9 -0.0431756 0.0003275 0.3832466 0.0033629 0.0042893 + 10 0.0003275 -0.0431756 0.0033629 0.3832466 0.0042893 + + 6 7 8 9 10 + + 6 6.3594327 + 7 0.0042893 0.6479852 + 8 0.0042893 -0.0003038 0.6479852 + 9 -0.0242363 -0.0040742 0.0000910 0.6479852 + 10 -0.0242363 0.0000910 -0.0040742 -0.0003038 0.6479852 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.935456 0.064544 6.095078 -0.095078 + 2 C 5.935456 0.064544 6.095078 -0.095078 + 3 C 5.935456 0.064544 6.095078 -0.095078 + 4 C 5.935456 0.064544 6.095078 -0.095078 + 5 N 7.194062 -0.194062 6.976706 0.023294 + 6 N 7.194062 -0.194062 6.976706 0.023294 + 7 H 0.967513 0.032487 0.916568 0.083432 + 8 H 0.967513 0.032487 0.916568 0.083432 + 9 H 0.967513 0.032487 0.916568 0.083432 + 10 H 0.967513 0.032487 0.916568 0.083432 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 + 2 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 + 3 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 + 4 C 3.08 2.74 0.12 0.00 0.00 0.00 0.00 5.94 + 5 N 3.52 3.61 0.07 0.00 0.00 0.00 0.00 7.19 + 6 N 3.52 3.61 0.07 0.00 0.00 0.00 0.00 7.19 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 3 1.392 1.317 1 4 2.651 0.080 1 5 1.336 1.424 + 1 7 1.079 0.928 2 3 2.651 0.080 2 4 1.392 1.317 + 2 5 1.336 1.424 2 8 1.079 0.928 3 6 1.336 1.424 + 3 9 1.079 0.928 4 6 1.336 1.424 4 10 1.079 0.928 + 5 6 2.822 0.062 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.101 3.744 0.358 + 2 C 4.101 3.744 0.358 + 3 C 4.101 3.744 0.358 + 4 C 4.101 3.744 0.358 + 5 N 3.335 2.934 0.401 + 6 N 3.335 2.934 0.401 + 7 H 1.003 0.938 0.065 + 8 H 1.003 0.938 0.065 + 9 H 1.003 0.938 0.065 + 10 H 1.003 0.938 0.065 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 257.6 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 99.56% + 39483401 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:39:26 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 245.416 + 12.153 = 257.569 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-8.local were: +-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:39 /state/partition1/1174836/pyrazine.dat +-rw-rw-r-- 1 scemama scemama 1058 Jul 26 16:35 /state/partition1/1174836/pyrazine.F05 +-rw-rw-r-- 1 scemama scemama 109449728 Jul 26 16:35 /state/partition1/1174836/pyrazine.F08 +-rw-rw-r-- 1 scemama scemama 18400448 Jul 26 16:35 /state/partition1/1174836/pyrazine.F09 +-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:39 /state/partition1/1174836/pyrazine.F10 +-rw-rw-r-- 1 scemama scemama 3627008 Jul 26 16:36 /state/partition1/1174836/pyrazine.F70 +-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:36 /state/partition1/1174836/pyrazine.F71 +-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:35 /state/partition1/1174836/pyrazine.F72 +-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:37 /state/partition1/1174836/pyrazine.F73 +-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174836/pyrazine.F75 +-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F76 +-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:37 /state/partition1/1174836/pyrazine.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F81 +-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:36 /state/partition1/1174836/pyrazine.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:36 /state/partition1/1174836/pyrazine.F85 +-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:36 /state/partition1/1174836/pyrazine.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174836/pyrazine.F88 +-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:36 /state/partition1/1174836/pyrazine.F89 +-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:36 /state/partition1/1174836/pyrazine.F90 +-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:36 /state/partition1/1174836/pyrazine.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174836/pyrazine.F94 +-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F95 +-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F96 +-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:37 /state/partition1/1174836/pyrazine.F97 +-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:37 /state/partition1/1174836/pyrazine.F98 +-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:37 /state/partition1/1174836/pyrazine.F99 diff --git a/output/CRCC23/pyridazine.inp b/output/CRCC23/pyridazine.inp new file mode 100644 index 0000000..eff998d --- /dev/null +++ b/output/CRCC23/pyridazine.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.68872866 -1.22532499 +C 6.0 0.00000000 -0.68872866 -1.22532499 +C 6.0 0.00000000 1.31909012 0.01859220 +C 6.0 0.00000000 -1.31909012 0.01859220 +N 7.0 0.00000000 0.66797114 1.18061915 +N 7.0 0.00000000 -0.66797114 1.18061915 +H 1.0 0.00000000 2.39613649 0.10212978 +H 1.0 0.00000000 -2.39613649 0.10212978 +H 1.0 0.00000000 1.26479437 -2.13770502 +H 1.0 0.00000000 -1.26479437 -2.13770502 + $END diff --git a/output/CRCC23/pyridazine.out b/output/CRCC23/pyridazine.out new file mode 100644 index 0000000..ff60c4f --- /dev/null +++ b/output/CRCC23/pyridazine.out @@ -0,0 +1,6238 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-5.local +under operating system Linux at Mon Jul 26 16:36:41 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-5 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174837 +GAMESS supplementary output files will be written to /state/partition1/1174837 +Copying input file pyridazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyridazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:36:42 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.68872866 -1.22532499 + INPUT CARD>C 6.0 0.00000000 -0.68872866 -1.22532499 + INPUT CARD>C 6.0 0.00000000 1.31909012 0.01859220 + INPUT CARD>C 6.0 0.00000000 -1.31909012 0.01859220 + INPUT CARD>N 7.0 0.00000000 0.66797114 1.18061915 + INPUT CARD>N 7.0 0.00000000 -0.66797114 1.18061915 + INPUT CARD>H 1.0 0.00000000 2.39613649 0.10212978 + INPUT CARD>H 1.0 0.00000000 -2.39613649 0.10212978 + INPUT CARD>H 1.0 0.00000000 1.26479437 -2.13770502 + INPUT CARD>H 1.0 0.00000000 -1.26479437 -2.13770502 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 1.3015084473 -2.3155284770 + C 6.0 0.0000000000 -1.3015084473 -2.3155284770 + C 6.0 0.0000000000 2.4927188799 0.0351341635 + C 6.0 0.0000000000 -2.4927188799 0.0351341635 + N 7.0 0.0000000000 1.2622824223 2.2310466894 + N 7.0 0.0000000000 -1.2622824223 2.2310466894 + H 1.0 0.0000000000 4.5280413953 0.1929972994 + H 1.0 0.0000000000 -4.5280413953 0.1929972994 + H 1.0 0.0000000000 2.3901147901 -4.0396767304 + H 1.0 0.0000000000 -2.3901147901 -4.0396767304 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 1.3774573 * 1.3945198 * 2.3619200 * 2.4060337 * + 2 C 1.3774573 * 0.0000000 2.3619200 * 1.3945198 * 2.7621009 * + 3 C 1.3945198 * 2.3619200 * 0.0000000 2.6381802 * 1.3320145 * + 4 C 2.3619200 * 1.3945198 * 2.6381802 * 0.0000000 2.3018947 * + 5 N 2.4060337 * 2.7621009 * 1.3320145 * 2.3018947 * 0.0000000 + 6 N 2.7621009 * 2.4060337 * 2.3018947 * 1.3320145 * 1.3359423 * + 7 H 2.1627246 * 3.3583521 1.0802812 * 3.7161657 2.0370800 * + 8 H 3.3583521 2.1627246 * 3.7161657 1.0802812 * 3.2483680 + 9 H 1.0790223 * 2.1560820 * 2.1569807 * 3.3654237 3.3715684 + 10 H 2.1560820 * 1.0790223 * 3.3654237 2.1569807 * 3.8401638 + + 6 N 7 H 8 H 9 H 10 H + + 1 C 2.7621009 * 2.1627246 * 3.3583521 1.0790223 * 2.1560820 * + 2 C 2.4060337 * 3.3583521 2.1627246 * 2.1560820 * 1.0790223 * + 3 C 2.3018947 * 1.0802812 * 3.7161657 2.1569807 * 3.3654237 + 4 C 1.3320145 * 3.7161657 1.0802812 * 3.3654237 2.1569807 * + 5 N 1.3359423 * 2.0370800 * 3.2483680 3.3715684 3.8401638 + 6 N 0.0000000 3.2483680 2.0370800 * 3.8401638 3.3715684 + 7 H 3.2483680 0.0000000 4.7922730 2.5093415 * 4.2917682 + 8 H 2.0370800 * 4.7922730 0.0000000 4.2917682 2.5093415 * + 9 H 3.8401638 2.5093415 * 4.2917682 0.0000000 2.5295887 * + 10 H 3.3715684 4.2917682 2.5093415 * 2.5295887 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 208.2703084531 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 104 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 100016 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1867 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7056 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1351 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11648 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 440 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13304 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11558 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8011 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6556 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7135 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12088 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3942 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14595 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 763 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 7034 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 2250 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 5746 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =10874 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 717 + II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =12982 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 3979 + II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 1015 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5405 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =11351 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =14733 + II,JST,KST,LST = 38 1 1 1 NREC = 301 INTLOC = 6671 + II,JST,KST,LST = 39 1 1 1 NREC = 315 INTLOC =12947 + II,JST,KST,LST = 40 1 1 1 NREC = 354 INTLOC = 6571 + II,JST,KST,LST = 41 1 1 1 NREC = 369 INTLOC = 6664 + II,JST,KST,LST = 42 1 1 1 NREC = 386 INTLOC = 3915 + II,JST,KST,LST = 43 1 1 1 NREC = 428 INTLOC =11135 + II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC =12984 + II,JST,KST,LST = 45 1 1 1 NREC = 465 INTLOC = 5609 + II,JST,KST,LST = 46 1 1 1 NREC = 511 INTLOC = 5836 + II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC = 616 + II,JST,KST,LST = 48 1 1 1 NREC = 553 INTLOC = 6483 + SCHWARZ INEQUALITY TEST SKIPPED 27186 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077450 + 606 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.89% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 208.2703084531 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -261.9355886824 -261.9355886824 0.163592029 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -262.6020283834 -0.6664397010 0.085553437 0.065815753 0.000000000 0.000000000 + 3 2 0 -262.6489146496 -0.0468862663 0.046230696 0.034044504 0.000000000 0.000000000 + 4 3 0 -262.6690329423 -0.0201182927 0.009444920 0.004769674 0.000000000 0.000000000 + 5 4 0 -262.6697424850 -0.0007095427 0.003142913 0.002478743 0.000000000 0.000000000 + 6 5 0 -262.6698638447 -0.0001213596 0.000876637 0.000470747 0.000000000 0.000000000 + 7 6 0 -262.6698713260 -0.0000074813 0.000464642 0.000245808 0.000000000 0.000000000 + 8 7 0 -262.6698730656 -0.0000017396 0.000188475 0.000126246 0.000000000 0.000000000 + 9 8 0 -262.6698733752 -0.0000003096 0.000080433 0.000043388 0.000000000 0.000000000 + 10 9 0 -262.6698734468 -0.0000000717 0.000038896 0.000018376 0.000000000 0.000000000 + 11 10 0 -262.6698734548 -0.0000000080 0.000009960 0.000003943 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.88 TOTAL CPU TIME = 4.4 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 93.58% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00438 1.86672 + 2 C 1 S 0.66524 0.48165 + 3 C 1 S 0.45333 0.27007 + 4 C 1 X 0.51403 0.45844 + 5 C 1 Y 0.75952 0.67279 + 6 C 1 Z 0.74203 0.64947 + 7 C 1 X 0.42686 0.44619 + 8 C 1 Y 0.19172 0.30880 + 9 C 1 Z 0.20532 0.33917 + 10 C 1 XX 0.01829 0.08518 + 11 C 1 YY 0.01002 0.18748 + 12 C 1 ZZ 0.01241 0.18530 + 13 C 1 XY 0.00787 0.02672 + 14 C 1 XZ 0.03101 0.01532 + 15 C 1 YZ 0.00000 0.07984 + 16 C 2 S 2.00438 1.86672 + 17 C 2 S 0.66524 0.48165 + 18 C 2 S 0.45333 0.27007 + 19 C 2 X 0.51403 0.45844 + 20 C 2 Y 0.75952 0.67279 + 21 C 2 Z 0.74203 0.64947 + 22 C 2 X 0.42686 0.44619 + 23 C 2 Y 0.19172 0.30880 + 24 C 2 Z 0.20532 0.33917 + 25 C 2 XX 0.01829 0.08518 + 26 C 2 YY 0.01002 0.18748 + 27 C 2 ZZ 0.01241 0.18530 + 28 C 2 XY 0.00787 0.02672 + 29 C 2 XZ 0.03101 0.01532 + 30 C 2 YZ 0.00000 0.07984 + 31 C 3 S 2.00394 1.86959 + 32 C 3 S 0.67679 0.48872 + 33 C 3 S 0.37805 0.27022 + 34 C 3 X 0.51975 0.46988 + 35 C 3 Y 0.73433 0.65169 + 36 C 3 Z 0.73814 0.65151 + 37 C 3 X 0.40853 0.43391 + 38 C 3 Y 0.17933 0.34151 + 39 C 3 Z 0.11041 0.27864 + 40 C 3 XX 0.03822 0.08422 + 41 C 3 YY 0.01066 0.20022 + 42 C 3 ZZ 0.00725 0.21303 + 43 C 3 XY 0.01797 0.01129 + 44 C 3 XZ 0.03194 0.04030 + 45 C 3 YZ 0.00000 0.07023 + 46 C 4 S 2.00394 1.86959 + 47 C 4 S 0.67679 0.48872 + 48 C 4 S 0.37805 0.27022 + 49 C 4 X 0.51975 0.46988 + 50 C 4 Y 0.73433 0.65169 + 51 C 4 Z 0.73814 0.65151 + 52 C 4 X 0.40853 0.43391 + 53 C 4 Y 0.17933 0.34151 + 54 C 4 Z 0.11041 0.27864 + 55 C 4 XX 0.03822 0.08422 + 56 C 4 YY 0.01066 0.20022 + 57 C 4 ZZ 0.00725 0.21303 + 58 C 4 XY 0.01797 0.01129 + 59 C 4 XZ 0.03194 0.04030 + 60 C 4 YZ 0.00000 0.07023 + 61 N 5 S 2.00339 1.89835 + 62 N 5 S 0.79946 0.58574 + 63 N 5 S 0.79189 0.40664 + 64 N 5 X 0.57156 0.52503 + 65 N 5 Y 0.73109 0.66922 + 66 N 5 Z 0.93140 0.87336 + 67 N 5 X 0.48635 0.51322 + 68 N 5 Y 0.28211 0.39953 + 69 N 5 Z 0.53816 0.56161 + 70 N 5 XX 0.01571 0.15299 + 71 N 5 YY 0.01315 0.20031 + 72 N 5 ZZ 0.00910 0.18067 + 73 N 5 XY 0.00788 0.01714 + 74 N 5 XZ 0.01519 0.00997 + 75 N 5 YZ 0.00000 0.03619 + 76 N 6 S 2.00339 1.89835 + 77 N 6 S 0.79946 0.58574 + 78 N 6 S 0.79189 0.40664 + 79 N 6 X 0.57156 0.52503 + 80 N 6 Y 0.73109 0.66922 + 81 N 6 Z 0.93140 0.87336 + 82 N 6 X 0.48635 0.51322 + 83 N 6 Y 0.28211 0.39953 + 84 N 6 Z 0.53816 0.56161 + 85 N 6 XX 0.01571 0.15299 + 86 N 6 YY 0.01315 0.20031 + 87 N 6 ZZ 0.00910 0.18067 + 88 N 6 XY 0.00788 0.01714 + 89 N 6 XZ 0.01519 0.00997 + 90 N 6 YZ 0.00000 0.03619 + 91 H 7 S 0.76186 0.60838 + 92 H 7 S 0.15620 0.23753 + 93 H 7 X 0.00508 0.01627 + 94 H 7 Y 0.02308 0.04349 + 95 H 7 Z 0.00334 0.01213 + 96 H 8 S 0.76186 0.60838 + 97 H 8 S 0.15620 0.23753 + 98 H 8 X 0.00508 0.01627 + 99 H 8 Y 0.02308 0.04349 + 100 H 8 Z 0.00334 0.01213 + 101 H 9 S 0.75740 0.59331 + 102 H 9 S 0.16700 0.23751 + 103 H 9 X 0.00536 0.01632 + 104 H 9 Y 0.00929 0.02227 + 105 H 9 Z 0.01762 0.03470 + 106 H 10 S 0.75740 0.59331 + 107 H 10 S 0.16700 0.23751 + 108 H 10 X 0.00536 0.01632 + 109 H 10 Y 0.00929 0.02227 + 110 H 10 Z 0.01762 0.03470 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.7733864 + 2 0.5591002 4.7733864 + 3 0.4970215 -0.0626358 4.5707410 + 4 -0.0626358 0.4970215 -0.0244678 4.5707410 + 5 -0.0480009 -0.0216078 0.5614941 -0.0928368 6.4710577 + 6 -0.0216078 -0.0480009 -0.0928368 0.5614941 0.3404951 + 7 -0.0467252 0.0052644 0.4293747 -0.0007536 -0.0214827 + 8 0.0052644 -0.0467252 -0.0007536 0.4293747 0.0035954 + 9 0.4241456 -0.0379131 -0.0272128 0.0045954 0.0041347 + 10 -0.0379131 0.4241456 0.0045954 -0.0272128 -0.0004224 + + 6 7 8 9 10 + + 6 6.4710577 + 7 0.0035954 0.5861324 + 8 -0.0214827 0.0000345 0.5861324 + 9 -0.0004224 -0.0057965 -0.0000895 0.6031288 + 10 0.0041347 -0.0000895 -0.0057965 -0.0079060 0.6031288 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.042035 -0.042035 6.073155 -0.073155 + 2 C 6.042035 -0.042035 6.073155 -0.073155 + 3 C 5.855320 0.144680 6.074957 -0.074957 + 4 C 5.855320 0.144680 6.074957 -0.074957 + 5 N 7.196426 -0.196426 7.029989 -0.029989 + 6 N 7.196426 -0.196426 7.029989 -0.029989 + 7 H 0.949554 0.050446 0.917793 0.082207 + 8 H 0.949554 0.050446 0.917793 0.082207 + 9 H 0.956664 0.043336 0.904106 0.095894 + 10 H 0.956664 0.043336 0.904106 0.095894 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04 + 2 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04 + 3 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86 + 4 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86 + 5 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20 + 6 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.377 1.525 1 3 1.395 1.361 1 6 2.762 0.091 + 1 9 1.079 0.981 2 4 1.395 1.361 2 5 2.762 0.091 + 2 10 1.079 0.981 3 4 2.638 0.084 3 5 1.332 1.567 + 3 7 1.080 0.987 4 6 1.332 1.567 4 8 1.080 0.987 + 5 6 1.336 1.305 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.947 3.947 -0.000 + 2 C 3.947 3.947 -0.000 + 3 C 3.995 3.995 -0.000 + 4 C 3.995 3.995 0.000 + 5 N 2.987 2.987 -0.000 + 6 N 2.987 2.987 0.000 + 7 H 0.989 0.989 -0.000 + 8 H 0.989 0.989 0.000 + 9 H 0.985 0.985 -0.000 + 10 H 0.985 0.985 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -4.289193 4.289193 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.4 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 92.02% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 104 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF ATOMIC ORBITALS = 110 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -321.5059071956 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 65932622 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 33026672 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.82 SECONDS. + PASS # 2 TOOK 3.58 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3052895 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.54 TOTAL CPU TIME = 10.9 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 95.71% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. + 3052895 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2174 [IJ|KL] TYPE, 40885 [AJ|KL] TYPE, + 111834 [AB|IJ] TYPE, 205412 [IA|BJ] TYPE, + 1128414 [AB|CI] TYPE, 1564176 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.72 TOTAL CPU TIME = 12.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 96.19% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8327984750 CONV.: 1.8587E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8546528180 CONV.: -1.0405E-02 + ITER: 3 CCSD CORR. ENERGY: -0.8555017001 CONV.: -3.1327E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8578220094 CONV.: 1.7087E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8579258751 CONV.: 1.6827E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8593833500 CONV.: 1.3316E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8640540421 CONV.: 1.8426E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8648463885 CONV.: -3.5178E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8648641495 CONV.: -1.0782E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8648774420 CONV.: -5.8230E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8648732918 CONV.: -2.6437E-05 + ITER: 12 CCSD CORR. ENERGY: -0.8648752188 CONV.: -1.1797E-05 + ITER: 13 CCSD CORR. ENERGY: -0.8648742949 CONV.: -7.4383E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8648743306 CONV.: -2.6238E-06 + ITER: 15 CCSD CORR. ENERGY: -0.8648744073 CONV.: -1.1029E-06 + ITER: 16 CCSD CORR. ENERGY: -0.8648744643 CONV.: -1.7349E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8648744940 CONV.: -1.1908E-07 + ITER: 18 CCSD CORR. ENERGY: -0.8648744905 CONV.: -4.0235E-08 + ITER: 19 CCSD CORR. ENERGY: -0.8648744943 CONV.: -4.0235E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8387405420 + CCSD CORRELATION ENERGY: -0.8648744943 + + T1 DIAGNOSTIC = 0.01129173 + NORM OF THE T1 VECTOR= 0.06184733 + NORM OF THE T2 VECTOR= 0.51924980 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.021373 FOR I= 21 -> A= 38 + T1 AMPLITUDE IS 0.016116 FOR I= 20 -> A= 53 + T1 AMPLITUDE IS -0.014211 FOR I= 20 -> A= 36 + T1 AMPLITUDE IS -0.013366 FOR I= 19 -> A= 37 + T1 AMPLITUDE IS -0.013322 FOR I= 19 -> A= 29 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.091779 FOR I,J= 20 20 -> A,B= 22 22 + T2 AMPLITUDE IS -0.083743 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS 0.053923 FOR I,J= 20 21 -> A,B= 23 22 + T2 AMPLITUDE IS -0.042836 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS 0.040387 FOR I,J= 17 21 -> A,B= 23 28 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 70.89 TOTAL CPU TIME = 83.5 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.3 SECONDS, CPU UTILIZATION IS 99.09% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -262.6698734554 + MBPT(2) ENERGY: -263.5086139974 CORR.E= -0.8387405420 + CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS. + MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.031566936 + 2 0.006283690 + 3 0.002380285 + 4 0.000711533 + 5 0.000306909 + 6 0.000150660 + 7 0.000061010 + 8 0.000021660 + 9 0.000011428 + 10 0.000006421 + 11 0.000002545 + 12 0.000000776 + 13 0.000000308 + 14 0.000000160 + 15 0.000000062 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0863428078 FOR I,J -> A,B = 14 14 16 16 + LA2= 0.0511218552 FOR I,J -> A,B = 15 14 16 17 + LA2= 0.0511218552 FOR I,J -> A,B = 14 15 17 16 + LA2= -0.0793396472 FOR I,J -> A,B = 15 15 17 17 + MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. -0.000000000 0.000000000 -1.538180902 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9817 1.9762 1.9773 1.9689 1.9683 1.9664 1.9576 1.9611 1.9598 1.9603 + 1.9452 1.9520 1.9521 1.9145 1.9147 0.0818 0.0679 0.0234 0.0203 0.0194 + 0.0164 0.0393 0.0292 0.0297 0.0254 0.0355 0.0231 0.0087 0.0103 0.0077 + 0.0001 0.0076 0.0077 0.0075 0.0010 0.0106 0.0002 0.0036 0.0002 0.0133 + 0.0180 0.0001 0.0006 0.0065 0.0083 0.0031 0.0051 0.0061 0.0031 0.0080 + 0.0055 0.0050 0.0044 0.0033 0.0030 0.0065 0.0002 0.0058 0.0023 0.0024 + 0.0017 0.0054 0.0004 0.0012 0.0011 0.0003 0.0009 0.0021 0.0011 0.0008 + 0.0006 0.0008 0.0017 0.0001 0.0020 0.0017 0.0005 0.0028 0.0014 0.0006 + 0.0021 0.0005 0.0002 0.0035 0.0012 0.0007 0.0009 0.0014 0.0002 0.0001 + 0.0011 0.0005 0.0004 0.0004 0.0034 0.0011 0.0003 0.0113 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. 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END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 49.66 TOTAL CPU TIME = 133.2 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 134.5 SECONDS, CPU UTILIZATION IS 99.00% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 21108062 + MEMORY REQUIRED FOR XINTRIPL= 20829182 + MEMORY REQUIRED FOR XINTRIH= 13091507 + MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -263.5347479496 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.033622, TOTAL E= -263.5683698364 + GROUND STATE CR-CC(2,3),B CORRECTION -0.031677, TOTAL E= -263.5664251509 + GROUND STATE CR-CC(2,3),C CORRECTION -0.038462, TOTAL E= -263.5732099192 + GROUND STATE CR-CC(2,3),D CORRECTION -0.038425, TOTAL E= -263.5731733265 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.023083, TOTAL E= -263.5578309350 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.021691, TOTAL E= -263.5564385974 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.026544, TOTAL E= -263.5612915230 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.026517, TOTAL E= -263.5612654462 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.024186, TOTAL E= -263.5589341148 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022791, TOTAL E= -263.5575393735 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027653, TOTAL E= -263.5624006685 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.027627, TOTAL E= -263.5623745465 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.5683698364 CORR.E= -0.8984963810 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.5731733265 CORR.E= -0.9032998712 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 149.7 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 149.68 TOTAL CPU TIME = 282.9 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 284.3 SECONDS, CPU UTILIZATION IS 99.49% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00438 1.86684 + 2 C 1 S 0.67549 0.48634 + 3 C 1 S 0.42900 0.26761 + 4 C 1 X 0.54557 0.48545 + 5 C 1 Y 0.75560 0.66712 + 6 C 1 Z 0.74052 0.64497 + 7 C 1 X 0.39408 0.41757 + 8 C 1 Y 0.19616 0.30793 + 9 C 1 Z 0.19104 0.33600 + 10 C 1 XX 0.02080 0.09038 + 11 C 1 YY 0.01277 0.18612 + 12 C 1 ZZ 0.01571 0.18428 + 13 C 1 XY 0.01153 0.03054 + 14 C 1 XZ 0.03352 0.01935 + 15 C 1 YZ 0.00000 0.08373 + 16 C 2 S 2.00438 1.86684 + 17 C 2 S 0.67549 0.48634 + 18 C 2 S 0.42900 0.26761 + 19 C 2 X 0.54557 0.48545 + 20 C 2 Y 0.75560 0.66712 + 21 C 2 Z 0.74052 0.64497 + 22 C 2 X 0.39408 0.41757 + 23 C 2 Y 0.19616 0.30793 + 24 C 2 Z 0.19104 0.33600 + 25 C 2 XX 0.02080 0.09038 + 26 C 2 YY 0.01277 0.18612 + 27 C 2 ZZ 0.01571 0.18428 + 28 C 2 XY 0.01153 0.03054 + 29 C 2 XZ 0.03352 0.01935 + 30 C 2 YZ 0.00000 0.08373 + 31 C 3 S 2.00393 1.86974 + 32 C 3 S 0.68760 0.49489 + 33 C 3 S 0.37449 0.26894 + 34 C 3 X 0.55154 0.49692 + 35 C 3 Y 0.73657 0.64988 + 36 C 3 Z 0.73630 0.64802 + 37 C 3 X 0.38221 0.40820 + 38 C 3 Y 0.17170 0.33765 + 39 C 3 Z 0.14238 0.28210 + 40 C 3 XX 0.04106 0.08998 + 41 C 3 YY 0.01414 0.20022 + 42 C 3 ZZ 0.01062 0.21096 + 43 C 3 XY 0.02077 0.01464 + 44 C 3 XZ 0.03244 0.04317 + 45 C 3 YZ 0.00000 0.07268 + 46 C 4 S 2.00393 1.86974 + 47 C 4 S 0.68760 0.49489 + 48 C 4 S 0.37449 0.26894 + 49 C 4 X 0.55154 0.49692 + 50 C 4 Y 0.73657 0.64988 + 51 C 4 Z 0.73630 0.64802 + 52 C 4 X 0.38221 0.40820 + 53 C 4 Y 0.17170 0.33765 + 54 C 4 Z 0.14238 0.28210 + 55 C 4 XX 0.04106 0.08998 + 56 C 4 YY 0.01414 0.20022 + 57 C 4 ZZ 0.01062 0.21096 + 58 C 4 XY 0.02077 0.01464 + 59 C 4 XZ 0.03244 0.04317 + 60 C 4 YZ 0.00000 0.07268 + 61 N 5 S 2.00339 1.89862 + 62 N 5 S 0.81094 0.59149 + 63 N 5 S 0.75084 0.40296 + 64 N 5 X 0.60842 0.55777 + 65 N 5 Y 0.73297 0.66843 + 66 N 5 Z 0.91148 0.85328 + 67 N 5 X 0.44262 0.47595 + 68 N 5 Y 0.26787 0.39232 + 69 N 5 Z 0.53161 0.55688 + 70 N 5 XX 0.01868 0.15749 + 71 N 5 YY 0.01580 0.19836 + 72 N 5 ZZ 0.01244 0.17959 + 73 N 5 XY 0.01152 0.02036 + 74 N 5 XZ 0.01915 0.01407 + 75 N 5 YZ 0.00000 0.04116 + 76 N 6 S 2.00339 1.89862 + 77 N 6 S 0.81094 0.59149 + 78 N 6 S 0.75084 0.40296 + 79 N 6 X 0.60842 0.55777 + 80 N 6 Y 0.73297 0.66843 + 81 N 6 Z 0.91148 0.85328 + 82 N 6 X 0.44262 0.47595 + 83 N 6 Y 0.26787 0.39232 + 84 N 6 Z 0.53161 0.55688 + 85 N 6 XX 0.01868 0.15749 + 86 N 6 YY 0.01580 0.19836 + 87 N 6 ZZ 0.01244 0.17959 + 88 N 6 XY 0.01152 0.02036 + 89 N 6 XZ 0.01915 0.01407 + 90 N 6 YZ 0.00000 0.04116 + 91 H 7 S 0.75433 0.60070 + 92 H 7 S 0.17418 0.24152 + 93 H 7 X 0.00689 0.01849 + 94 H 7 Y 0.02099 0.04548 + 95 H 7 Z 0.00500 0.01485 + 96 H 8 S 0.75433 0.60070 + 97 H 8 S 0.17418 0.24152 + 98 H 8 X 0.00689 0.01849 + 99 H 8 Y 0.02099 0.04548 + 100 H 8 Z 0.00500 0.01485 + 101 H 9 S 0.75007 0.58582 + 102 H 9 S 0.18522 0.24147 + 103 H 9 X 0.00712 0.01853 + 104 H 9 Y 0.00995 0.02497 + 105 H 9 Z 0.01664 0.03719 + 106 H 10 S 0.75007 0.58582 + 107 H 10 S 0.18522 0.24147 + 108 H 10 X 0.00712 0.01853 + 109 H 10 Y 0.00995 0.02497 + 110 H 10 Z 0.01664 0.03719 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.9841040 + 2 0.4573083 4.9841040 + 3 0.4048101 -0.0466375 4.7750144 + 4 -0.0466375 0.4048101 -0.0327546 4.7750144 + 5 -0.0412933 -0.0303210 0.5246855 -0.0872552 6.4947964 + 6 -0.0303210 -0.0412933 -0.0872552 0.5246855 0.2892429 + 7 -0.0485195 0.0064032 0.3900668 -0.0007711 -0.0212989 + 8 0.0064032 -0.0485195 -0.0007711 0.3900668 0.0045434 + 9 0.3862640 -0.0459537 -0.0268518 0.0054281 0.0051123 + 10 -0.0459537 0.3862640 0.0054281 -0.0268518 -0.0004986 + + 6 7 8 9 10 + + 6 6.4947964 + 7 0.0045434 0.6380210 + 8 -0.0212989 0.0000444 0.6380210 + 9 -0.0004986 -0.0070020 -0.0001083 0.6626650 + 10 0.0051123 -0.0001083 -0.0070020 -0.0100470 0.6626650 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.026165 -0.026165 6.074246 -0.074246 + 2 C 6.026165 -0.026165 6.074246 -0.074246 + 3 C 5.905735 0.094265 6.087985 -0.087985 + 4 C 5.905735 0.094265 6.087985 -0.087985 + 5 N 7.137714 -0.137714 7.008728 -0.008728 + 6 N 7.137714 -0.137714 7.008728 -0.008728 + 7 H 0.961379 0.038621 0.921047 0.078953 + 8 H 0.961379 0.038621 0.921047 0.078953 + 9 H 0.969008 0.030992 0.907994 0.092006 + 10 H 0.969008 0.030992 0.907994 0.092006 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.11 2.82 0.09 0.00 0.00 0.00 0.00 6.03 + 2 C 3.11 2.82 0.09 0.00 0.00 0.00 0.00 6.03 + 3 C 3.07 2.72 0.12 0.00 0.00 0.00 0.00 5.91 + 4 C 3.07 2.72 0.12 0.00 0.00 0.00 0.00 5.91 + 5 N 3.57 3.49 0.08 0.00 0.00 0.00 0.00 7.14 + 6 N 3.57 3.49 0.08 0.00 0.00 0.00 0.00 7.14 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 10 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.377 1.415 1 3 1.395 1.278 1 6 2.762 0.073 + 1 9 1.079 0.923 2 4 1.395 1.278 2 5 2.762 0.073 + 2 10 1.079 0.923 3 4 2.638 0.065 3 5 1.332 1.494 + 3 7 1.080 0.930 4 6 1.332 1.494 4 8 1.080 0.930 + 5 6 1.336 1.201 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.047 3.691 0.355 + 2 C 4.047 3.691 0.355 + 3 C 4.133 3.776 0.357 + 4 C 4.133 3.776 0.357 + 5 N 3.223 2.804 0.419 + 6 N 3.223 2.804 0.419 + 7 H 1.003 0.938 0.064 + 8 H 1.003 0.938 0.064 + 9 H 0.996 0.931 0.064 + 10 H 0.996 0.931 0.064 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.000000 0.000000 -3.909696 3.909696 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 282.9 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 284.3 SECONDS, CPU UTILIZATION IS 99.49% + 39483401 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:26 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 269.293 + 13.603 = 282.896 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-5.local were: +-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174837/pyridazine.dat +-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:36 /state/partition1/1174837/pyridazine.F05 +-rw-rw-r-- 1 scemama scemama 109089696 Jul 26 16:36 /state/partition1/1174837/pyridazine.F08 +-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:36 /state/partition1/1174837/pyridazine.F09 +-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174837/pyridazine.F10 +-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174837/pyridazine.F70 +-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174837/pyridazine.F71 +-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:36 /state/partition1/1174837/pyridazine.F72 +-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:38 /state/partition1/1174837/pyridazine.F73 +-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:36 /state/partition1/1174837/pyridazine.F75 +-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174837/pyridazine.F76 +-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174837/pyridazine.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F81 +-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:38 /state/partition1/1174837/pyridazine.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F85 +-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174837/pyridazine.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F88 +-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:38 /state/partition1/1174837/pyridazine.F89 +-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:38 /state/partition1/1174837/pyridazine.F90 +-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:38 /state/partition1/1174837/pyridazine.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174837/pyridazine.F94 +-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F95 +-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F96 +-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:38 /state/partition1/1174837/pyridazine.F97 +-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:38 /state/partition1/1174837/pyridazine.F98 +-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:38 /state/partition1/1174837/pyridazine.F99 diff --git a/output/CRCC23/pyridine.inp b/output/CRCC23/pyridine.inp new file mode 100644 index 0000000..d62488f --- /dev/null +++ b/output/CRCC23/pyridine.inp @@ -0,0 +1,48 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=400000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 -1.40999871 +C 6.0 0.00000000 1.19326807 -0.69888375 +C 6.0 0.00000000 -1.19326807 -0.69888375 +C 6.0 0.00000000 1.13984027 0.69147391 +C 6.0 0.00000000 -1.13984027 0.69147391 +N 7.0 0.00000000 0.00000000 1.39056622 +H 1.0 0.00000000 0.00000000 -2.49052765 +H 1.0 0.00000000 2.14723447 -1.20454196 +H 1.0 0.00000000 -2.14723447 -1.20454196 +H 1.0 0.00000000 2.05352021 1.27183287 +H 1.0 0.00000000 -2.05352021 1.27183287 + $END diff --git a/output/CRCC23/pyridine.out b/output/CRCC23/pyridine.out new file mode 100644 index 0000000..1473fdc --- /dev/null +++ b/output/CRCC23/pyridine.out @@ -0,0 +1,6731 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-8.local +under operating system Linux at Mon Jul 26 16:50:52 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-8 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174852 +GAMESS supplementary output files will be written to /state/partition1/1174852 +Copying input file pyridine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyridine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:50:52 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=400000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.40999871 + INPUT CARD>C 6.0 0.00000000 1.19326807 -0.69888375 + INPUT CARD>C 6.0 0.00000000 -1.19326807 -0.69888375 + INPUT CARD>C 6.0 0.00000000 1.13984027 0.69147391 + INPUT CARD>C 6.0 0.00000000 -1.13984027 0.69147391 + INPUT CARD>N 7.0 0.00000000 0.00000000 1.39056622 + INPUT CARD>H 1.0 0.00000000 0.00000000 -2.49052765 + INPUT CARD>H 1.0 0.00000000 2.14723447 -1.20454196 + INPUT CARD>H 1.0 0.00000000 -2.14723447 -1.20454196 + INPUT CARD>H 1.0 0.00000000 2.05352021 1.27183287 + INPUT CARD>H 1.0 0.00000000 -2.05352021 1.27183287 + INPUT CARD> $END + 400000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 -2.6645112049 + C 6.0 0.0000000000 2.2549496822 -1.3206987848 + C 6.0 0.0000000000 -2.2549496822 -1.3206987848 + C 6.0 0.0000000000 2.1539857801 1.3066962176 + C 6.0 0.0000000000 -2.1539857801 1.3066962176 + N 7.0 0.0000000000 0.0000000000 2.6277891236 + H 1.0 0.0000000000 0.0000000000 -4.7064148233 + H 1.0 0.0000000000 4.0576847797 -2.2762542451 + H 1.0 0.0000000000 -4.0576847797 -2.2762542451 + H 1.0 0.0000000000 3.8805905071 2.4034156265 + H 1.0 0.0000000000 -3.8805905071 2.4034156265 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 1.3890908 * 1.3890908 * 2.3906951 * 2.3906951 * + 2 C 1.3890908 * 0.0000000 2.3865361 * 1.3913838 * 2.7159692 * + 3 C 1.3890908 * 2.3865361 * 0.0000000 2.7159692 * 1.3913838 * + 4 C 2.3906951 * 1.3913838 * 2.7159692 * 0.0000000 2.2796805 * + 5 C 2.3906951 * 2.7159692 * 1.3913838 * 2.2796805 * 0.0000000 + 6 N 2.8005649 * 2.4061774 * 2.4061774 * 1.3371484 * 1.3371484 * + 7 H 1.0805289 * 2.1526441 * 2.1526441 * 3.3799955 3.3799955 + 8 H 2.1570416 * 1.0796954 * 3.3785570 2.1470257 * 3.7946985 + 9 H 2.1570416 * 3.3785570 1.0796954 * 3.7946985 2.1470257 * + 10 H 3.3777457 2.1502925 * 3.7980729 1.0824175 * 3.2456691 + 11 H 3.3777457 3.7980729 2.1502925 * 3.2456691 1.0824175 * + + 6 N 7 H 8 H 9 H 10 H + + 1 C 2.8005649 * 1.0805289 * 2.1570416 * 2.1570416 * 3.3777457 + 2 C 2.4061774 * 2.1526441 * 1.0796954 * 3.3785570 2.1502925 * + 3 C 2.4061774 * 2.1526441 * 3.3785570 1.0796954 * 3.7980729 + 4 C 1.3371484 * 3.3799955 2.1470257 * 3.7946985 1.0824175 * + 5 C 1.3371484 * 3.3799955 3.7946985 2.1470257 * 3.2456691 + 6 N 0.0000000 3.8810939 3.3682640 3.3682640 2.0569499 * + 7 H 3.8810939 0.0000000 2.5028734 * 2.5028734 * 4.2862923 + 8 H 3.3682640 2.5028734 * 0.0000000 4.2944689 2.4781474 * + 9 H 3.3682640 2.5028734 * 4.2944689 0.0000000 4.8763482 + 10 H 2.0569499 * 4.2862923 2.4781474 * 4.8763482 0.0000000 + 11 H 2.0569499 * 4.2862923 4.8763482 2.4781474 * 4.1070404 + + 11 H + + 1 C 3.3777457 + 2 C 3.7980729 + 3 C 2.1502925 * + 4 C 3.2456691 + 5 C 1.0824175 * + 6 N 2.0569499 * + 7 H 4.2862923 + 8 H 4.8763482 + 9 H 2.4781474 * + 10 H 4.1070404 + 11 H 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + C + + 25 S 89 6665.0000000 0.000691583963 + 25 S 90 1000.0000000 0.005325796153 + 25 S 91 228.0000000 0.027060721042 + 25 S 92 64.7100000 0.101656846141 + 25 S 93 21.0600000 0.274574823617 + 25 S 94 7.4950000 0.448294318924 + 25 S 95 2.7970000 0.284902610715 + 25 S 96 0.5215000 0.015194859206 + + 26 S 97 6665.0000000 -0.000293269653 + 26 S 98 1000.0000000 -0.002318035474 + 26 S 99 228.0000000 -0.011499786039 + 26 S 100 64.7100000 -0.046826727010 + 26 S 101 21.0600000 -0.128466168750 + 26 S 102 7.4950000 -0.301266272463 + 26 S 103 2.7970000 -0.255630702330 + 26 S 104 0.5215000 1.093793361012 + + 27 S 105 0.1596000 1.000000000000 + + 28 P 106 9.4390000 0.056979251590 + 28 P 107 2.0020000 0.313207211501 + 28 P 108 0.5456000 0.760376741738 + + 29 P 109 0.1517000 1.000000000000 + + 30 D 110 0.5500000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + H + + 49 S 153 13.0100000 0.033498726390 + 49 S 154 1.9620000 0.234800801174 + 49 S 155 0.4446000 0.813682957883 + + 50 S 156 0.1220000 1.000000000000 + + 51 P 157 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 51 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 115 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 11 + THE NUCLEAR REPULSION ENERGY IS 206.5219926221 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 400000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 400000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 115 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 109 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 109 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 109081 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 115 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 109 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91722 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6670 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14851 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8528 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3105 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3788 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12140 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10908 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7716 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6832 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8103 + II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1031 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12278 + II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7053 + II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 8710 + II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =14600 + II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 9117 + II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =10495 + II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =11233 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 3506 + II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 458 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 6215 + II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 3094 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5904 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =10817 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =10589 + II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 7432 + II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC = 9201 + II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 6479 + II,JST,KST,LST = 41 1 1 1 NREC = 366 INTLOC = 756 + II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC =13002 + II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 9961 + II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC = 3443 + II,JST,KST,LST = 45 1 1 1 NREC = 464 INTLOC =11033 + II,JST,KST,LST = 46 1 1 1 NREC = 514 INTLOC = 1080 + II,JST,KST,LST = 47 1 1 1 NREC = 533 INTLOC =10475 + II,JST,KST,LST = 48 1 1 1 NREC = 556 INTLOC = 1981 + II,JST,KST,LST = 49 1 1 1 NREC = 611 INTLOC =10273 + II,JST,KST,LST = 50 1 1 1 NREC = 633 INTLOC = 9159 + II,JST,KST,LST = 51 1 1 1 NREC = 659 INTLOC = 3172 + SCHWARZ INEQUALITY TEST SKIPPED 40826 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 10785141 + 720 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.88 TOTAL CPU TIME = 2.9 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 97.01% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 206.5219926221 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1848 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 131577 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -246.0741094825 -246.0741094825 0.210968798 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -246.6649802356 -0.5908707531 0.075068038 0.065087335 0.000000000 0.000000000 + 3 2 0 -246.7043410714 -0.0393608358 0.050494742 0.018976157 0.000000000 0.000000000 + 4 3 0 -246.7146828318 -0.0103417604 0.007944806 0.004084655 0.000000000 0.000000000 + 5 4 0 -246.7150761357 -0.0003933039 0.003702093 0.002343844 0.000000000 0.000000000 + 6 5 0 -246.7151780467 -0.0001019110 0.000900994 0.000413920 0.000000000 0.000000000 + 7 6 0 -246.7151824787 -0.0000044320 0.000961065 0.000274353 0.000000000 0.000000000 + 8 7 0 -246.7151843573 -0.0000018786 0.000220824 0.000103043 0.000000000 0.000000000 + 9 8 0 -246.7151846645 -0.0000003072 0.000104152 0.000029106 0.000000000 0.000000000 + 10 9 0 -246.7151847057 -0.0000000412 0.000023526 0.000005946 0.000000000 0.000000000 + 11 10 0 -246.7151847071 -0.0000000014 0.000005907 0.000001854 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END OF RHF CALCULATION ...... + STEP CPU TIME = 2.09 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.89% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00423 1.86609 + 2 C 1 S 0.66963 0.48082 + 3 C 1 S 0.41506 0.26737 + 4 C 1 X 0.49353 0.43898 + 5 C 1 Y 0.76840 0.67314 + 6 C 1 Z 0.73278 0.64543 + 7 C 1 X 0.40581 0.43584 + 8 C 1 Y 0.19432 0.29462 + 9 C 1 Z 0.17053 0.35307 + 10 C 1 XX 0.02403 0.08444 + 11 C 1 YY 0.01295 0.19427 + 12 C 1 ZZ 0.01660 0.19242 + 13 C 1 XY 0.00637 0.03821 + 14 C 1 XZ 0.02408 0.01020 + 15 C 1 YZ 0.00000 0.05703 + 16 C 2 S 2.00442 1.86746 + 17 C 2 S 0.65747 0.47812 + 18 C 2 S 0.47223 0.27044 + 19 C 2 X 0.54925 0.49411 + 20 C 2 Y 0.72979 0.64139 + 21 C 2 Z 0.74831 0.66341 + 22 C 2 X 0.46891 0.47733 + 23 C 2 Y 0.21923 0.34014 + 24 C 2 Z 0.19855 0.31039 + 25 C 2 XX 0.02241 0.08576 + 26 C 2 YY 0.00922 0.18647 + 27 C 2 ZZ 0.00770 0.19032 + 28 C 2 XY 0.01061 0.01439 + 29 C 2 XZ 0.02699 0.02425 + 30 C 2 YZ 0.00000 0.07236 + 31 C 3 S 2.00442 1.86746 + 32 C 3 S 0.65747 0.47812 + 33 C 3 S 0.47223 0.27044 + 34 C 3 X 0.54925 0.49411 + 35 C 3 Y 0.72979 0.64139 + 36 C 3 Z 0.74831 0.66341 + 37 C 3 X 0.46891 0.47733 + 38 C 3 Y 0.21923 0.34014 + 39 C 3 Z 0.19855 0.31039 + 40 C 3 XX 0.02241 0.08576 + 41 C 3 YY 0.00922 0.18647 + 42 C 3 ZZ 0.00770 0.19032 + 43 C 3 XY 0.01061 0.01439 + 44 C 3 XZ 0.02699 0.02425 + 45 C 3 YZ 0.00000 0.07236 + 46 C 4 S 2.00400 1.87034 + 47 C 4 S 0.67449 0.48702 + 48 C 4 S 0.36274 0.26788 + 49 C 4 X 0.50157 0.45276 + 50 C 4 Y 0.71834 0.63522 + 51 C 4 Z 0.75110 0.66292 + 52 C 4 X 0.39612 0.42651 + 53 C 4 Y 0.16557 0.31173 + 54 C 4 Z 0.12580 0.30482 + 55 C 4 XX 0.02865 0.08398 + 56 C 4 YY 0.01385 0.19760 + 57 C 4 ZZ 0.01285 0.20016 + 58 C 4 XY 0.01520 0.02383 + 59 C 4 XZ 0.04327 0.03350 + 60 C 4 YZ 0.00000 0.09773 + 61 C 5 S 2.00400 1.87034 + 62 C 5 S 0.67449 0.48702 + 63 C 5 S 0.36274 0.26788 + 64 C 5 X 0.50157 0.45276 + 65 C 5 Y 0.71834 0.63522 + 66 C 5 Z 0.75110 0.66292 + 67 C 5 X 0.39612 0.42651 + 68 C 5 Y 0.16557 0.31173 + 69 C 5 Z 0.12580 0.30482 + 70 C 5 XX 0.02865 0.08398 + 71 C 5 YY 0.01385 0.19760 + 72 C 5 ZZ 0.01285 0.20016 + 73 C 5 XY 0.01520 0.02383 + 74 C 5 XZ 0.04327 0.03350 + 75 C 5 YZ 0.00000 0.09773 + 76 N 6 S 2.00389 1.89390 + 77 N 6 S 0.77318 0.56198 + 78 N 6 S 0.78272 0.38806 + 79 N 6 X 0.59747 0.54489 + 80 N 6 Y 0.73934 0.65982 + 81 N 6 Z 0.95549 0.90783 + 82 N 6 X 0.51490 0.53182 + 83 N 6 Y 0.29730 0.38199 + 84 N 6 Z 0.64294 0.61875 + 85 N 6 XX 0.00545 0.14359 + 86 N 6 YY 0.00709 0.19291 + 87 N 6 ZZ 0.00724 0.16248 + 88 N 6 XY 0.00677 0.01603 + 89 N 6 XZ 0.02021 0.00673 + 90 N 6 YZ 0.00000 0.03729 + 91 H 7 S 0.76110 0.60417 + 92 H 7 S 0.17209 0.24065 + 93 H 7 X 0.00517 0.01541 + 94 H 7 Y 0.00398 0.01517 + 95 H 7 Z 0.02272 0.04192 + 96 H 8 S 0.76005 0.59643 + 97 H 8 S 0.17973 0.24280 + 98 H 8 X 0.00597 0.01874 + 99 H 8 Y 0.01843 0.03494 + 100 H 8 Z 0.00783 0.02048 + 101 H 9 S 0.76005 0.59643 + 102 H 9 S 0.17973 0.24280 + 103 H 9 X 0.00597 0.01874 + 104 H 9 Y 0.01843 0.03494 + 105 H 9 Z 0.00783 0.02048 + 106 H 10 S 0.76547 0.60601 + 107 H 10 S 0.16422 0.24040 + 108 H 10 X 0.00490 0.01553 + 109 H 10 Y 0.01665 0.03230 + 110 H 10 Z 0.00941 0.02140 + 111 H 11 S 0.76547 0.60601 + 112 H 11 S 0.16422 0.24040 + 113 H 11 X 0.00490 0.01553 + 114 H 11 Y 0.01665 0.03230 + 115 H 11 Z 0.00941 0.02140 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6309541 + 2 0.5463853 4.8188504 + 3 0.5463853 -0.0449162 4.8188504 + 4 -0.0605778 0.5447348 -0.0305402 4.5171495 + 5 -0.0605778 -0.0305402 0.5447348 -0.1097098 4.5171495 + 6 -0.0348806 -0.0471196 -0.0471196 0.5449881 0.5449881 + 7 0.4294075 -0.0370384 -0.0370384 0.0052126 0.0052126 + 8 -0.0338128 0.4166134 0.0061176 -0.0292085 -0.0001816 + 9 -0.0338128 0.0061176 0.4166134 -0.0001816 -0.0292085 + 10 0.0044264 -0.0479828 -0.0000256 0.4283910 0.0033135 + 11 0.0044264 -0.0000256 -0.0479828 0.0033135 0.4283910 + + 6 7 8 9 10 + + 6 6.4316184 + 7 -0.0007371 0.6171340 + 8 0.0044881 -0.0083804 0.6222789 + 9 0.0044881 -0.0083804 -0.0001101 0.6222789 + 10 -0.0233615 -0.0001634 -0.0058506 0.0000564 0.6021814 + 11 -0.0233615 -0.0001634 0.0000564 -0.0058506 -0.0003349 + + 11 + + 11 0.6021814 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.938323 0.061677 6.031923 -0.031923 + 2 C 6.125079 -0.125079 6.116330 -0.116330 + 3 C 6.125079 -0.125079 6.116330 -0.116330 + 4 C 5.813572 0.186428 6.055984 -0.055984 + 5 C 5.813572 0.186428 6.055984 -0.055984 + 6 N 7.353991 -0.353991 7.048058 -0.048058 + 7 H 0.965065 0.034935 0.917321 0.082679 + 8 H 0.972010 0.027990 0.913394 0.086606 + 9 H 0.972010 0.027990 0.913394 0.086606 + 10 H 0.960650 0.039350 0.915641 0.084359 + 11 H 0.960650 0.039350 0.915641 0.084359 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.09 2.77 0.08 0.00 0.00 0.00 0.00 5.94 + 2 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13 + 3 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13 + 4 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81 + 5 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81 + 6 N 3.56 3.75 0.05 0.00 0.00 0.00 0.00 7.35 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 11 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.389 1.456 1 3 1.389 1.456 1 6 2.801 0.064 + 1 7 1.081 0.981 2 4 1.391 1.441 2 5 2.716 0.085 + 2 8 1.080 0.977 3 4 2.716 0.085 3 5 1.391 1.441 + 3 9 1.080 0.977 4 6 1.337 1.494 4 10 1.082 0.987 + 5 6 1.337 1.494 5 11 1.082 0.987 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.948 3.948 -0.000 + 2 C 3.979 3.979 -0.000 + 3 C 3.979 3.979 0.000 + 4 C 3.991 3.991 0.000 + 5 C 3.991 3.991 -0.000 + 6 N 3.102 3.102 0.000 + 7 H 0.981 0.981 0.000 + 8 H 0.987 0.987 -0.000 + 9 H 0.987 0.987 0.000 + 10 H 0.987 0.987 -0.000 + 11 H 0.987 0.987 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -2.208720 2.208720 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.92% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 109 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 109 + TOTAL NUMBER OF MOLECULAR ORBITALS = 109 + TOTAL NUMBER OF ATOMIC ORBITALS = 115 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -308.3550532768 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 400000000 + # OF WORDS NEEDED = 79132507 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3732733 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 7.61 TOTAL CPU TIME = 12.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 97.53% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 400000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 60681008 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 10933552 WORDS. + 3732733 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2174 [IJ|KL] TYPE, 43582 [AJ|KL] TYPE, + 126158 [AB|IJ] TYPE, 231695 [IA|BJ] TYPE, + 1349058 [AB|CI] TYPE, 1980066 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 2.00 TOTAL CPU TIME = 14.7 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 97.80% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 18232706 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8113293656 CONV.: 1.5050E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8305756129 CONV.: -9.3111E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8321242679 CONV.: -2.8614E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8341957750 CONV.: 1.8891E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8342783438 CONV.: 1.8640E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8355121132 CONV.: 1.5075E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8396166999 CONV.: 2.9824E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8406542894 CONV.: -5.8340E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8406849246 CONV.: 1.6490E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8407021589 CONV.: -4.6394E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8406992197 CONV.: 1.7884E-05 + ITER: 12 CCSD CORR. ENERGY: -0.8407014316 CONV.: -4.1910E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8407011548 CONV.: -1.5573E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8407012538 CONV.: -6.3795E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8407013318 CONV.: -3.1790E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8407013481 CONV.: -1.1950E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8407013560 CONV.: -3.2008E-08 + ITER: 18 CCSD CORR. ENERGY: -0.8407013561 CONV.: -3.2008E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8074718221 + CCSD CORRELATION ENERGY: -0.8407013561 + + T1 DIAGNOSTIC = 0.01152755 + NORM OF THE T1 VECTOR= 0.06313901 + NORM OF THE T2 VECTOR= 0.51688161 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.023904 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.019202 FOR I= 20 -> A= 43 + T1 AMPLITUDE IS -0.018876 FOR I= 20 -> A= 22 + T1 AMPLITUDE IS 0.017632 FOR I= 21 -> A= 23 + T1 AMPLITUDE IS -0.015244 FOR I= 17 -> A= 37 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.089796 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS -0.088799 FOR I,J= 20 20 -> A,B= 22 22 + T2 AMPLITUDE IS 0.050352 FOR I,J= 20 21 -> A,B= 23 22 + T2 AMPLITUDE IS -0.039766 FOR I,J= 17 20 -> A,B= 22 29 + T2 AMPLITUDE IS -0.038000 FOR I,J= 21 21 -> A,B= 22 22 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 80.86 TOTAL CPU TIME = 95.5 ( 1.6 MIN) + TOTAL WALL CLOCK TIME= 96.2 SECONDS, CPU UTILIZATION IS 99.31% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -246.7151847072 + MBPT(2) ENERGY: -247.5226565293 CORR.E= -0.8074718221 + CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 12647272 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 22869352 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 12944272 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 13241272 WORDS. + MEMORY USAGE BY WDEX: 12647272 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY INTQUAT2: 16132072 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY BAR3: 3872880 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY DENR3: 2501147 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY DENCI3: 2493075 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY EXTIB: 5228520 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 24857163 NEEDED, 399999897 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.030363070 + 2 0.005735557 + 3 0.002053639 + 4 0.000628920 + 5 0.000264840 + 6 0.000128739 + 7 0.000043287 + 8 0.000009834 + 9 0.000003703 + 10 0.000001840 + 11 0.000000572 + 12 0.000000197 + 13 0.000000070 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0834318327 FOR I,J -> A,B = 14 14 16 16 + LA2= -0.0847529235 FOR I,J -> A,B = 15 15 17 17 + MEMORY USAGE BY DAVPR: 17882217 NEEDED, 399999897 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 7781046 NEEDED, 399999897 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.802781546 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9810 1.9770 1.9751 1.9684 1.9678 1.9658 1.9580 1.9613 1.9597 1.9600 + 1.9461 1.9548 1.9534 1.9174 1.9152 0.0735 0.0665 0.0243 0.0207 0.0199 + 0.0192 0.0001 0.0379 0.0281 0.0255 0.0254 0.0296 0.0107 0.0230 0.0108 + 0.0075 0.0075 0.0082 0.0089 0.0082 0.0078 0.0072 0.0125 0.0174 0.0010 + 0.0002 0.0036 0.0002 0.0002 0.0163 0.0001 0.0084 0.0065 0.0031 0.0032 + 0.0032 0.0083 0.0035 0.0054 0.0051 0.0044 0.0050 0.0034 0.0002 0.0058 + 0.0059 0.0025 0.0011 0.0019 0.0004 0.0020 0.0016 0.0036 0.0011 0.0012 + 0.0010 0.0002 0.0020 0.0012 0.0009 0.0007 0.0001 0.0001 0.0015 0.0008 + 0.0011 0.0022 0.0016 0.0016 0.0006 0.0006 0.0006 0.0010 0.0013 0.0008 + 0.0005 0.0006 0.0001 0.0008 0.0005 0.0005 0.0002 0.0004 0.0004 0.0025 + 0.0003 0.0003 0.0030 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.36 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.64 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S -0.000215 0.000000 0.000559 1.000945 0.000000 + 2 C 1 S -0.000378 0.000000 -0.000316 0.004393 0.000000 + 3 C 1 S 0.005088 0.000000 0.006383 -0.009324 0.000000 + 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 1 Y 0.000000 -0.000025 0.000000 0.000000 0.000091 + 6 C 1 Z -0.000063 0.000000 0.000055 -0.000091 0.000000 + 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 C 1 Y 0.000000 -0.002371 0.000000 0.000000 -0.001831 + 9 C 1 Z 0.002388 0.000000 0.003138 -0.001561 0.000000 + 10 C 1 XX -0.000101 0.000000 -0.000275 -0.000643 0.000000 + 11 C 1 YY -0.000048 0.000000 0.000110 0.000139 0.000000 + 12 C 1 ZZ 0.000149 0.000000 0.000165 0.000504 0.000000 + 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 C 1 YZ 0.000000 -0.000122 0.000000 0.000000 0.000148 + 16 C 2 S 0.000111 -0.013162 0.012927 0.033925 -0.708566 + 17 C 2 S 0.000173 0.000156 0.000164 -0.000161 -0.003299 + 18 C 2 S -0.004080 -0.001784 -0.004098 0.001713 0.006908 + 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 C 2 Y 0.000031 0.000043 -0.000019 0.000052 -0.000002 + 21 C 2 Z -0.000092 0.000049 -0.000065 0.000019 0.000035 + 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 C 2 Y 0.002853 -0.000909 0.003141 -0.001324 -0.001439 + 24 C 2 Z -0.000885 -0.002863 -0.000532 -0.000531 0.000098 + 25 C 2 XX 0.000019 -0.000252 0.000385 0.000339 0.000365 + 26 C 2 YY 0.000009 0.000117 -0.000156 -0.000247 -0.000211 + 27 C 2 ZZ -0.000028 0.000135 -0.000229 -0.000092 -0.000154 + 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 30 C 2 YZ 0.000232 0.000001 -0.000013 0.000000 0.000094 + 31 C 3 S 0.000111 0.013162 0.012927 0.033925 0.708566 + 32 C 3 S 0.000173 -0.000156 0.000164 -0.000161 0.003299 + 33 C 3 S -0.004080 0.001784 -0.004098 0.001713 -0.006908 + 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 35 C 3 Y -0.000031 0.000043 0.000019 -0.000052 -0.000002 + 36 C 3 Z -0.000092 -0.000049 -0.000065 0.000019 -0.000035 + 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 38 C 3 Y -0.002853 -0.000909 -0.003141 0.001324 -0.001439 + 39 C 3 Z -0.000885 0.002863 -0.000532 -0.000531 -0.000098 + 40 C 3 XX 0.000019 0.000252 0.000385 0.000339 -0.000365 + 41 C 3 YY 0.000009 -0.000117 -0.000156 -0.000247 0.000211 + 42 C 3 ZZ -0.000028 -0.000135 -0.000229 -0.000092 0.000154 + 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 45 C 3 YZ -0.000232 0.000001 0.000013 -0.000000 0.000094 + 46 C 4 S 0.000140 -0.708517 0.708306 -0.001237 0.013563 + 47 C 4 S 0.000118 -0.003123 0.002793 -0.000102 0.000214 + 48 C 4 S 0.004523 0.005729 -0.000633 0.000508 -0.001643 + 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 50 C 4 Y 0.000015 0.000267 -0.000348 -0.000003 0.000035 + 51 C 4 Z -0.000017 -0.000174 0.000227 0.000010 -0.000025 + 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 53 C 4 Y -0.002853 0.000412 -0.002644 -0.000025 0.000557 + 54 C 4 Z -0.000733 -0.003200 -0.000752 -0.000412 0.000669 + 55 C 4 XX 0.000122 0.000457 -0.000723 -0.000106 -0.000269 + 56 C 4 YY -0.000223 -0.000160 0.000451 0.000034 0.000089 + 57 C 4 ZZ 0.000101 -0.000297 0.000272 0.000073 0.000180 + 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 60 C 4 YZ 0.000619 0.000065 -0.000122 0.000080 0.000045 + 61 C 5 S 0.000140 0.708517 0.708306 -0.001237 -0.013563 + 62 C 5 S 0.000118 0.003123 0.002793 -0.000102 -0.000214 + 63 C 5 S 0.004523 -0.005729 -0.000633 0.000508 0.001643 + 64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 65 C 5 Y -0.000015 0.000267 0.000348 0.000003 0.000035 + 66 C 5 Z -0.000017 0.000174 0.000227 0.000010 0.000025 + 67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 68 C 5 Y 0.002853 0.000412 0.002644 0.000025 0.000557 + 69 C 5 Z -0.000733 0.003200 -0.000752 -0.000412 -0.000669 + 70 C 5 XX 0.000122 -0.000457 -0.000723 -0.000106 0.000269 + 71 C 5 YY -0.000223 0.000160 0.000451 0.000034 -0.000089 + 72 C 5 ZZ 0.000101 0.000297 0.000272 0.000073 -0.000180 + 73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 75 C 5 YZ -0.000619 0.000065 0.000122 -0.000080 0.000045 + 76 N 6 S 1.001963 0.000000 0.000152 0.000005 0.000000 + 77 N 6 S 0.003313 0.000000 0.001015 -0.000005 0.000000 + 78 N 6 S -0.010402 0.000000 -0.005112 -0.000080 0.000000 + 79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 80 N 6 Y 0.000000 -0.000254 0.000000 0.000000 -0.000017 + 81 N 6 Z -0.002166 0.000000 -0.000062 0.000010 0.000000 + 82 N 6 X 0.000000 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-0.000000 + 75 C 5 YZ -0.294975 -0.179317 0.090170 -0.322199 + 76 N 6 S -0.000000 -0.159568 -0.000000 0.488551 + 77 N 6 S -0.000000 -0.273676 -0.000000 0.883216 + 78 N 6 S 0.000000 2.554017 0.000000 -4.855373 + 79 N 6 X -0.000000 -0.000000 -0.000000 -0.000000 + 80 N 6 Y 0.082619 -0.000000 0.245615 0.000000 + 81 N 6 Z -0.000000 0.044503 0.000000 -0.034631 + 82 N 6 X 0.000000 0.000000 0.000000 0.000000 + 83 N 6 Y 0.134509 0.000000 -2.974604 -0.000000 + 84 N 6 Z -0.000000 -1.728081 -0.000000 2.129248 + 85 N 6 XX 0.000000 0.003289 -0.000000 0.129113 + 86 N 6 YY -0.000000 0.001761 0.000000 0.012557 + 87 N 6 ZZ -0.000000 -0.005049 0.000000 -0.141669 + 88 N 6 XY -0.000000 0.000000 0.000000 -0.000000 + 89 N 6 XZ -0.000000 0.000000 -0.000000 -0.000000 + 90 N 6 YZ -0.119529 0.000000 0.081819 0.000000 + 91 H 7 S -0.000000 -0.555274 -0.000000 -0.511641 + 92 H 7 S -0.000000 -2.328533 -0.000000 0.396909 + 93 H 7 X 0.000000 0.000000 -0.000000 0.000000 + 94 H 7 Y 0.136231 0.000000 -0.676161 -0.000000 + 95 H 7 Z -0.000000 -0.112400 0.000000 -0.762992 + 96 H 8 S -0.578555 0.520858 0.084227 0.427864 + 97 H 8 S -0.731957 2.993218 -0.334889 -0.592682 + 98 H 8 X -0.000000 -0.000000 0.000000 -0.000000 + 99 H 8 Y 0.405057 -0.470481 -0.145678 -0.542632 + 100 H 8 Z -0.386612 0.137825 -0.478634 0.269726 + 101 H 9 S 0.578555 0.520858 -0.084227 0.427864 + 102 H 9 S 0.731957 2.993218 0.334889 -0.592682 + 103 H 9 X -0.000000 -0.000000 0.000000 -0.000000 + 104 H 9 Y 0.405057 0.470481 -0.145678 0.542632 + 105 H 9 Z 0.386612 0.137825 0.478634 0.269726 + 106 H 10 S 0.651195 -0.140139 0.099532 -0.459913 + 107 H 10 S 1.121992 -1.449943 -0.374901 -0.374186 + 108 H 10 X -0.000000 0.000000 -0.000000 0.000000 + 109 H 10 Y -0.487518 0.231928 0.385523 0.499927 + 110 H 10 Z -0.509434 -0.161023 -0.104601 0.450912 + 111 H 11 S -0.651195 -0.140139 -0.099532 -0.459913 + 112 H 11 S -1.121992 -1.449943 0.374901 -0.374186 + 113 H 11 X -0.000000 0.000000 -0.000000 0.000000 + 114 H 11 Y -0.487518 -0.231928 0.385523 -0.499927 + 115 H 11 Z 0.509434 -0.161023 0.104601 0.450912 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 55.48 TOTAL CPU TIME = 151.0 ( 2.5 MIN) + TOTAL WALL CLOCK TIME= 152.0 SECONDS, CPU UTILIZATION IS 99.32% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 24910072 + MEMORY REQUIRED FOR XINTRIPL= 24614392 + MEMORY REQUIRED FOR XINTRIH= 15281992 + MEMORY REQUIRED FOR DEN12CR= 3487440 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 42609537 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -247.5558860633 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.031860, TOTAL E= -247.5877458871 + GROUND STATE CR-CC(2,3),B CORRECTION -0.030082, TOTAL E= -247.5859680101 + GROUND STATE CR-CC(2,3),C CORRECTION -0.036389, TOTAL E= -247.5922753344 + GROUND STATE CR-CC(2,3),D CORRECTION -0.036357, TOTAL E= -247.5922426320 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.021978, TOTAL E= -247.5778639252 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.020703, TOTAL E= -247.5765892387 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.025221, TOTAL E= -247.5811070743 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.025197, TOTAL E= -247.5810835040 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.022936, TOTAL E= -247.5788220559 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.021659, TOTAL E= -247.5775451369 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.026185, TOTAL E= -247.5820708791 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.026161, TOTAL E= -247.5820472675 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -247.5877458871 CORR.E= -0.8725611799 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -247.5922426320 CORR.E= -0.8770579247 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 183.4 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 183.39 TOTAL CPU TIME = 334.4 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 335.5 SECONDS, CPU UTILIZATION IS 99.67% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00423 1.86622 + 2 C 1 S 0.67722 0.48413 + 3 C 1 S 0.39793 0.26489 + 4 C 1 X 0.53916 0.47938 + 5 C 1 Y 0.75881 0.66356 + 6 C 1 Z 0.73161 0.64077 + 7 C 1 X 0.38915 0.41680 + 8 C 1 Y 0.20702 0.29480 + 9 C 1 Z 0.15509 0.34806 + 10 C 1 XX 0.02717 0.08943 + 11 C 1 YY 0.01541 0.19244 + 12 C 1 ZZ 0.01900 0.19177 + 13 C 1 XY 0.00969 0.03990 + 14 C 1 XZ 0.02585 0.01357 + 15 C 1 YZ 0.00000 0.06114 + 16 C 2 S 2.00441 1.86756 + 17 C 2 S 0.67115 0.48444 + 18 C 2 S 0.44230 0.26777 + 19 C 2 X 0.56582 0.50662 + 20 C 2 Y 0.73198 0.63921 + 21 C 2 Z 0.74831 0.66070 + 22 C 2 X 0.41794 0.43684 + 23 C 2 Y 0.20315 0.33574 + 24 C 2 Z 0.20097 0.30987 + 25 C 2 XX 0.02428 0.09104 + 26 C 2 YY 0.01255 0.18562 + 27 C 2 ZZ 0.01158 0.18824 + 28 C 2 XY 0.01491 0.01886 + 29 C 2 XZ 0.02966 0.02984 + 30 C 2 YZ 0.00000 0.07647 + 31 C 3 S 2.00441 1.86756 + 32 C 3 S 0.67115 0.48444 + 33 C 3 S 0.44230 0.26777 + 34 C 3 X 0.56582 0.50662 + 35 C 3 Y 0.73198 0.63921 + 36 C 3 Z 0.74831 0.66070 + 37 C 3 X 0.41794 0.43684 + 38 C 3 Y 0.20315 0.33574 + 39 C 3 Z 0.20097 0.30987 + 40 C 3 XX 0.02428 0.09104 + 41 C 3 YY 0.01255 0.18562 + 42 C 3 ZZ 0.01158 0.18824 + 43 C 3 XY 0.01491 0.01886 + 44 C 3 XZ 0.02966 0.02984 + 45 C 3 YZ 0.00000 0.07647 + 46 C 4 S 2.00400 1.87049 + 47 C 4 S 0.68311 0.49135 + 48 C 4 S 0.36086 0.26650 + 49 C 4 X 0.54776 0.49352 + 50 C 4 Y 0.71981 0.63267 + 51 C 4 Z 0.74524 0.65572 + 52 C 4 X 0.38254 0.40921 + 53 C 4 Y 0.16741 0.30946 + 54 C 4 Z 0.14784 0.30603 + 55 C 4 XX 0.03017 0.08935 + 56 C 4 YY 0.01628 0.19558 + 57 C 4 ZZ 0.01553 0.19816 + 58 C 4 XY 0.01752 0.02580 + 59 C 4 XZ 0.04539 0.03509 + 60 C 4 YZ 0.00000 0.10163 + 61 C 5 S 2.00400 1.87049 + 62 C 5 S 0.68311 0.49135 + 63 C 5 S 0.36086 0.26650 + 64 C 5 X 0.54776 0.49352 + 65 C 5 Y 0.71981 0.63267 + 66 C 5 Z 0.74524 0.65572 + 67 C 5 X 0.38254 0.40921 + 68 C 5 Y 0.16741 0.30946 + 69 C 5 Z 0.14784 0.30603 + 70 C 5 XX 0.03017 0.08935 + 71 C 5 YY 0.01628 0.19558 + 72 C 5 ZZ 0.01553 0.19816 + 73 C 5 XY 0.01752 0.02580 + 74 C 5 XZ 0.04539 0.03509 + 75 C 5 YZ 0.00000 0.10163 + 76 N 6 S 2.00390 1.89414 + 77 N 6 S 0.78769 0.56766 + 78 N 6 S 0.72517 0.38269 + 79 N 6 X 0.61936 0.56287 + 80 N 6 Y 0.74513 0.66173 + 81 N 6 Z 0.93601 0.88702 + 82 N 6 X 0.45620 0.48625 + 83 N 6 Y 0.26819 0.37475 + 84 N 6 Z 0.62310 0.61032 + 85 N 6 XX 0.01025 0.14703 + 86 N 6 YY 0.01059 0.19163 + 87 N 6 ZZ 0.01131 0.16217 + 88 N 6 XY 0.01066 0.02083 + 89 N 6 XZ 0.02246 0.01121 + 90 N 6 YZ 0.00000 0.04171 + 91 H 7 S 0.75306 0.59591 + 92 H 7 S 0.19097 0.24486 + 93 H 7 X 0.00716 0.01835 + 94 H 7 Y 0.00569 0.01785 + 95 H 7 Z 0.02074 0.04395 + 96 H 8 S 0.75233 0.58854 + 97 H 8 S 0.19632 0.24590 + 98 H 8 X 0.00752 0.02006 + 99 H 8 Y 0.01741 0.03751 + 100 H 8 Z 0.00886 0.02356 + 101 H 9 S 0.75233 0.58854 + 102 H 9 S 0.19632 0.24590 + 103 H 9 X 0.00752 0.02006 + 104 H 9 Y 0.01741 0.03751 + 105 H 9 Z 0.00886 0.02356 + 106 H 10 S 0.75748 0.59815 + 107 H 10 S 0.18257 0.24491 + 108 H 10 X 0.00692 0.01845 + 109 H 10 Y 0.01573 0.03483 + 110 H 10 Z 0.00992 0.02384 + 111 H 11 S 0.75748 0.59815 + 112 H 11 S 0.18257 0.24491 + 113 H 11 X 0.00692 0.01845 + 114 H 11 Y 0.01573 0.03483 + 115 H 11 Z 0.00992 0.02384 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.8607382 + 2 0.4481797 4.9961251 + 3 0.4481797 -0.0208899 4.9961251 + 4 -0.0423430 0.4415779 -0.0366570 4.7544072 + 5 -0.0423430 -0.0366570 0.4415779 -0.1094327 4.7544072 + 6 -0.0430127 -0.0398333 -0.0398333 0.5064411 0.5064411 + 7 0.3959901 -0.0421773 -0.0421773 0.0063381 0.0063381 + 8 -0.0388689 0.3754971 0.0075883 -0.0305667 -0.0000245 + 9 -0.0388689 0.0075883 0.3754971 -0.0000245 -0.0305667 + 10 0.0048375 -0.0508491 0.0004408 0.3905085 0.0032188 + 11 0.0048375 0.0004408 -0.0508491 0.0032188 0.3905085 + + 6 7 8 9 10 + + 6 6.3786215 + 7 -0.0007876 0.6752076 + 8 0.0054227 -0.0103218 0.6804732 + 9 0.0054227 -0.0103218 -0.0001233 0.6804732 + 10 -0.0244334 -0.0002281 -0.0067299 0.0000775 0.6562344 + 11 -0.0244334 -0.0002281 0.0000775 -0.0067299 -0.0004573 + + 11 + + 11 0.6562344 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.957326 0.042674 6.046861 -0.046861 + 2 C 6.079002 -0.079002 6.098821 -0.098821 + 3 C 6.079002 -0.079002 6.098821 -0.098821 + 4 C 5.883468 0.116532 6.080544 -0.080544 + 5 C 5.883468 0.116532 6.080544 -0.080544 + 6 N 7.230015 -0.230015 7.002017 -0.002017 + 7 H 0.977632 0.022368 0.920913 0.079087 + 8 H 0.982424 0.017576 0.915564 0.084436 + 9 H 0.982424 0.017576 0.915564 0.084436 + 10 H 0.972620 0.027380 0.920175 0.079825 + 11 H 0.972620 0.027380 0.920175 0.079825 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.08 2.78 0.10 0.00 0.00 0.00 0.00 5.96 + 2 C 3.12 2.87 0.09 0.00 0.00 0.00 0.00 6.08 + 3 C 3.12 2.87 0.09 0.00 0.00 0.00 0.00 6.08 + 4 C 3.05 2.71 0.12 0.00 0.00 0.00 0.00 5.88 + 5 C 3.05 2.71 0.12 0.00 0.00 0.00 0.00 5.88 + 6 N 3.52 3.65 0.07 0.00 0.00 0.00 0.00 7.23 + 7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 10 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 11 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.389 1.364 1 3 1.389 1.364 1 6 2.801 0.054 + 1 7 1.081 0.923 2 4 1.391 1.343 2 5 2.716 0.069 + 2 8 1.080 0.917 3 4 2.716 0.069 3 5 1.391 1.343 + 3 9 1.080 0.917 4 6 1.337 1.426 4 10 1.082 0.929 + 5 6 1.337 1.426 5 11 1.082 0.929 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.063 3.712 0.351 + 2 C 4.081 3.723 0.359 + 3 C 4.081 3.723 0.359 + 4 C 4.119 3.765 0.354 + 5 C 4.119 3.765 0.354 + 6 N 3.359 2.958 0.402 + 7 H 0.992 0.927 0.065 + 8 H 0.998 0.932 0.066 + 9 H 0.998 0.932 0.066 + 10 H 1.000 0.935 0.065 + 11 H 1.000 0.935 0.065 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -2.040483 2.040483 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 334.4 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 335.5 SECONDS, CPU UTILIZATION IS 99.67% + 79132507 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:56:28 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 318.615 + 15.801 = 334.416 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-8.local were: +-rw-rw-r-- 1 scemama scemama 720012 Jul 26 16:56 /state/partition1/1174852/pyridine.dat +-rw-rw-r-- 1 scemama scemama 1102 Jul 26 16:50 /state/partition1/1174852/pyridine.F05 +-rw-rw-r-- 1 scemama scemama 129611520 Jul 26 16:50 /state/partition1/1174852/pyridine.F08 +-rw-rw-r-- 1 scemama scemama 44866840 Jul 26 16:51 /state/partition1/1174852/pyridine.F09 +-rw-rw-r-- 1 scemama scemama 2552160 Jul 26 16:56 /state/partition1/1174852/pyridine.F10 +-rw-rw-r-- 1 scemama scemama 7772160 Jul 26 16:52 /state/partition1/1174852/pyridine.F70 +-rw-rw-r-- 1 scemama scemama 139497600 Jul 26 16:52 /state/partition1/1174852/pyridine.F71 +-rw-rw-r-- 1 scemama scemama 1384751104 Jul 26 16:51 /state/partition1/1174852/pyridine.F72 +-rw-rw-r-- 1 scemama scemama 73920 Jul 26 16:53 /state/partition1/1174852/pyridine.F73 +-rw-rw-r-- 1 scemama scemama 195148800 Jul 26 16:53 /state/partition1/1174852/pyridine.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:51 /state/partition1/1174852/pyridine.F75 +-rw-rw-r-- 1 scemama scemama 11880000 Jul 26 16:53 /state/partition1/1174852/pyridine.F76 +-rw-rw-r-- 1 scemama scemama 408883200 Jul 26 16:53 /state/partition1/1174852/pyridine.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F81 +-rw-rw-r-- 1 scemama scemama 13939200 Jul 26 16:52 /state/partition1/1174852/pyridine.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:52 /state/partition1/1174852/pyridine.F85 +-rw-rw-r-- 1 scemama scemama 479756288 Jul 26 16:52 /state/partition1/1174852/pyridine.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:52 /state/partition1/1174852/pyridine.F88 +-rw-rw-r-- 1 scemama scemama 13949760 Jul 26 16:52 /state/partition1/1174852/pyridine.F89 +-rw-rw-r-- 1 scemama scemama 991232 Jul 26 16:52 /state/partition1/1174852/pyridine.F90 +-rw-rw-r-- 1 scemama scemama 3717120 Jul 26 16:52 /state/partition1/1174852/pyridine.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:53 /state/partition1/1174852/pyridine.F94 +-rw-rw-r-- 1 scemama scemama 52800 Jul 26 16:53 /state/partition1/1174852/pyridine.F95 +-rw-rw-r-- 1 scemama scemama 69696000 Jul 26 16:53 /state/partition1/1174852/pyridine.F96 +-rw-rw-r-- 1 scemama scemama 27899520 Jul 26 16:53 /state/partition1/1174852/pyridine.F97 +-rw-rw-r-- 1 scemama scemama 52800 Jul 26 16:53 /state/partition1/1174852/pyridine.F98 +-rw-rw-r-- 1 scemama scemama 69696000 Jul 26 16:53 /state/partition1/1174852/pyridine.F99 diff --git a/output/CRCC23/pyrimidine.inp b/output/CRCC23/pyrimidine.inp new file mode 100644 index 0000000..a0bc2ad --- /dev/null +++ b/output/CRCC23/pyrimidine.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 1.27806007 +C 6.0 0.00000000 0.00000000 -1.37803506 +C 6.0 0.00000000 1.18150751 -0.65019687 +C 6.0 0.00000000 -1.18150751 -0.65019687 +N 7.0 0.00000000 1.19707397 0.68591814 +N 7.0 0.00000000 -1.19707397 0.68591814 +H 1.0 0.00000000 0.00000000 2.35896752 +H 1.0 0.00000000 0.00000000 -2.45602226 +H 1.0 0.00000000 2.14395798 -1.14488415 +H 1.0 0.00000000 -2.14395798 -1.14488415 + $END diff --git a/output/CRCC23/pyrimidine.out b/output/CRCC23/pyrimidine.out new file mode 100644 index 0000000..cc43691 --- /dev/null +++ b/output/CRCC23/pyrimidine.out @@ -0,0 +1,6232 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-9.local +under operating system Linux at Mon Jul 26 16:37:25 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-9 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174839 +GAMESS supplementary output files will be written to /state/partition1/1174839 +Copying input file pyrimidine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyrimidine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:37:26 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 1.27806007 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.37803506 + INPUT CARD>C 6.0 0.00000000 1.18150751 -0.65019687 + INPUT CARD>C 6.0 0.00000000 -1.18150751 -0.65019687 + INPUT CARD>N 7.0 0.00000000 1.19707397 0.68591814 + INPUT CARD>N 7.0 0.00000000 -1.19707397 0.68591814 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.35896752 + INPUT CARD>H 1.0 0.00000000 0.00000000 -2.45602226 + INPUT CARD>H 1.0 0.00000000 2.14395798 -1.14488415 + INPUT CARD>H 1.0 0.00000000 -2.14395798 -1.14488415 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 2.4151833281 + C 6.0 0.0000000000 0.0000000000 -2.6041086649 + C 6.0 0.0000000000 2.2327254463 -1.2286939224 + C 6.0 0.0000000000 -2.2327254463 -1.2286939224 + N 7.0 0.0000000000 2.2621417903 1.2961973346 + N 7.0 0.0000000000 -2.2621417903 1.2961973346 + H 1.0 0.0000000000 0.0000000000 4.4578022267 + H 1.0 0.0000000000 0.0000000000 -4.6412090911 + H 1.0 0.0000000000 4.0514931114 -2.1635173312 + H 1.0 0.0000000000 -4.0514931114 -2.1635173312 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 2.6560951 * 2.2614453 * 2.2614453 * 1.3355217 * + 2 C 2.6560951 * 0.0000000 1.3876990 * 1.3876990 * 2.3859776 * + 3 C 2.2614453 * 1.3876990 * 0.0000000 2.3630150 * 1.3362057 * + 4 C 2.2614453 * 1.3876990 * 2.3630150 * 0.0000000 2.7281593 * + 5 N 1.3355217 * 2.3859776 * 1.3362057 * 2.7281593 * 0.0000000 + 6 N 1.3355217 * 2.3859776 * 2.7281593 * 1.3362057 * 2.3941479 * + 7 H 1.0809075 * 3.7370026 3.2328053 3.2328053 2.0572021 * + 8 H 3.7340823 1.0779872 * 2.1580003 * 2.1580003 * 3.3622575 + 9 H 3.2353075 2.1565981 * 1.0821397 * 3.3620583 2.0611711 * + 10 H 3.2353075 2.1565981 * 3.3620583 1.0821397 * 3.8097679 + + 6 N 7 H 8 H 9 H 10 H + + 1 C 1.3355217 * 1.0809075 * 3.7340823 3.2353075 3.2353075 + 2 C 2.3859776 * 3.7370026 1.0779872 * 2.1565981 * 2.1565981 * + 3 C 2.7281593 * 3.2328053 2.1580003 * 1.0821397 * 3.3620583 + 4 C 1.3362057 * 3.2328053 2.1580003 * 3.3620583 1.0821397 * + 5 N 2.3941479 * 2.0572021 * 3.3622575 2.0611711 * 3.8097679 + 6 N 0.0000000 2.0572021 * 3.3622575 3.8097679 2.0611711 * + 7 H 2.0572021 * 0.0000000 4.8149898 4.1077405 4.1077405 + 8 H 3.3622575 4.8149898 0.0000000 2.5130935 * 2.5130935 * + 9 H 3.8097679 4.1077405 2.5130935 * 0.0000000 4.2879160 + 10 H 2.0611711 * 4.1077405 2.5130935 * 4.2879160 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + H + + 46 S 148 13.0100000 0.033498726390 + 46 S 149 1.9620000 0.234800801174 + 46 S 150 0.4446000 0.813682957883 + + 47 S 151 0.1220000 1.000000000000 + + 48 P 152 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 48 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 209.2515554716 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 110 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 104 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 40.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 100016 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 110 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 104 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91572 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1843 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2681 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3724 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7078 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12071 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13585 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6878 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1170 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11467 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 247 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13105 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11333 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7505 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5932 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6403 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =10739 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 2128 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =11328 + II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC =13040 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 4425 + II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14650 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 3737 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 8960 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 60 + II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =11311 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 2012 + II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =13935 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 1916 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 7433 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 8148 + II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC =12536 + II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =14572 + II,JST,KST,LST = 40 1 1 1 NREC = 353 INTLOC = 9403 + II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 2175 + II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC = 8502 + II,JST,KST,LST = 43 1 1 1 NREC = 424 INTLOC = 4010 + II,JST,KST,LST = 44 1 1 1 NREC = 441 INTLOC =11268 + II,JST,KST,LST = 45 1 1 1 NREC = 461 INTLOC = 3828 + II,JST,KST,LST = 46 1 1 1 NREC = 509 INTLOC = 8769 + II,JST,KST,LST = 47 1 1 1 NREC = 529 INTLOC = 1783 + II,JST,KST,LST = 48 1 1 1 NREC = 551 INTLOC = 7513 + SCHWARZ INEQUALITY TEST SKIPPED 26166 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053241 + 604 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 98.03% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 209.2515554716 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1743 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -261.9363463671 -261.9363463671 0.200742667 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -262.6466816178 -0.7103352508 0.093376901 0.062757098 0.000000000 0.000000000 + 3 2 0 -262.6991454953 -0.0524638775 0.035014629 0.026589071 0.000000000 0.000000000 + 4 3 0 -262.7130499476 -0.0139044523 0.008511225 0.004219334 0.000000000 0.000000000 + 5 4 0 -262.7135221589 -0.0004722113 0.004741997 0.003082983 0.000000000 0.000000000 + 6 5 0 -262.7136342830 -0.0001121241 0.001407857 0.000809068 0.000000000 0.000000000 + 7 6 0 -262.7136471044 -0.0000128214 0.001380531 0.000417081 0.000000000 0.000000000 + 8 7 0 -262.7136521317 -0.0000050273 0.000320160 0.000153639 0.000000000 0.000000000 + 9 8 0 -262.7136527527 -0.0000006210 0.000106498 0.000034999 0.000000000 0.000000000 + 10 9 0 -262.7136527984 -0.0000000457 0.000023610 0.000009062 0.000000000 0.000000000 + 11 10 0 -262.7136528012 -0.0000000028 0.000006437 0.000003881 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END OF RHF CALCULATION ...... + STEP CPU TIME = 1.76 TOTAL CPU TIME = 4.2 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.59% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00381 1.87157 + 2 C 1 S 0.68673 0.49515 + 3 C 1 S 0.33313 0.26566 + 4 C 1 X 0.47357 0.42971 + 5 C 1 Y 0.71552 0.63326 + 6 C 1 Z 0.74395 0.66003 + 7 C 1 X 0.35218 0.38965 + 8 C 1 Y 0.08020 0.27474 + 9 C 1 Z 0.17442 0.32478 + 10 C 1 XX 0.04301 0.08225 + 11 C 1 YY 0.02678 0.23167 + 12 C 1 ZZ 0.02757 0.21057 + 13 C 1 XY 0.00856 0.05846 + 14 C 1 XZ 0.04341 0.01296 + 15 C 1 YZ 0.00000 0.08845 + 16 C 2 S 2.00450 1.86568 + 17 C 2 S 0.65310 0.47629 + 18 C 2 S 0.48866 0.27230 + 19 C 2 X 0.56906 0.51288 + 20 C 2 Y 0.75194 0.66346 + 21 C 2 Z 0.72591 0.64064 + 22 C 2 X 0.48967 0.48889 + 23 C 2 Y 0.17618 0.29624 + 24 C 2 Z 0.24040 0.35755 + 25 C 2 XX 0.02022 0.08597 + 26 C 2 YY 0.01218 0.19014 + 27 C 2 ZZ 0.00965 0.19344 + 28 C 2 XY 0.00630 0.02356 + 29 C 2 XZ 0.02425 0.00980 + 30 C 2 YZ 0.00000 0.05992 + 31 C 3 S 2.00397 1.86918 + 32 C 3 S 0.68097 0.49011 + 33 C 3 S 0.37580 0.26805 + 34 C 3 X 0.46693 0.41796 + 35 C 3 Y 0.75871 0.66561 + 36 C 3 Z 0.73120 0.64844 + 37 C 3 X 0.36209 0.40026 + 38 C 3 Y 0.15126 0.33506 + 39 C 3 Z 0.13838 0.27927 + 40 C 3 XX 0.03258 0.08363 + 41 C 3 YY 0.00873 0.18609 + 42 C 3 ZZ 0.00929 0.19817 + 43 C 3 XY 0.02113 0.01754 + 44 C 3 XZ 0.04528 0.04404 + 45 C 3 YZ 0.00000 0.11204 + 46 C 4 S 2.00397 1.86918 + 47 C 4 S 0.68097 0.49011 + 48 C 4 S 0.37580 0.26805 + 49 C 4 X 0.46693 0.41796 + 50 C 4 Y 0.75871 0.66561 + 51 C 4 Z 0.73120 0.64844 + 52 C 4 X 0.36209 0.40026 + 53 C 4 Y 0.15126 0.33506 + 54 C 4 Z 0.13838 0.27927 + 55 C 4 XX 0.03258 0.08363 + 56 C 4 YY 0.00873 0.18609 + 57 C 4 ZZ 0.00929 0.19817 + 58 C 4 XY 0.02113 0.01754 + 59 C 4 XZ 0.04528 0.04404 + 60 C 4 YZ 0.00000 0.11204 + 61 N 5 S 2.00375 1.89493 + 62 N 5 S 0.77258 0.56550 + 63 N 5 S 0.78315 0.39216 + 64 N 5 X 0.61668 0.56394 + 65 N 5 Y 0.89011 0.82599 + 66 N 5 Z 0.79409 0.72979 + 67 N 5 X 0.53306 0.54304 + 68 N 5 Y 0.53652 0.54841 + 69 N 5 Z 0.38932 0.44575 + 70 N 5 XX 0.01515 0.14594 + 71 N 5 YY 0.00803 0.17843 + 72 N 5 ZZ 0.00671 0.19324 + 73 N 5 XY 0.00629 0.00858 + 74 N 5 XZ 0.00982 0.01165 + 75 N 5 YZ 0.00000 0.02449 + 76 N 6 S 2.00375 1.89493 + 77 N 6 S 0.77258 0.56550 + 78 N 6 S 0.78315 0.39216 + 79 N 6 X 0.61668 0.56394 + 80 N 6 Y 0.89011 0.82599 + 81 N 6 Z 0.79409 0.72979 + 82 N 6 X 0.53306 0.54304 + 83 N 6 Y 0.53652 0.54841 + 84 N 6 Z 0.38932 0.44575 + 85 N 6 XX 0.01515 0.14594 + 86 N 6 YY 0.00803 0.17843 + 87 N 6 ZZ 0.00671 0.19324 + 88 N 6 XY 0.00629 0.00858 + 89 N 6 XZ 0.00982 0.01165 + 90 N 6 YZ 0.00000 0.02449 + 91 H 7 S 0.76688 0.61618 + 92 H 7 S 0.14861 0.23672 + 93 H 7 X 0.00416 0.01361 + 94 H 7 Y 0.00220 0.00938 + 95 H 7 Z 0.02380 0.04576 + 96 H 8 S 0.75706 0.59768 + 97 H 8 S 0.17660 0.24150 + 98 H 8 X 0.00615 0.01963 + 99 H 8 Y 0.00359 0.01529 + 100 H 8 Z 0.02287 0.04195 + 101 H 9 S 0.76336 0.60573 + 102 H 9 S 0.15568 0.23657 + 103 H 9 X 0.00438 0.01341 + 104 H 9 Y 0.01979 0.03821 + 105 H 9 Z 0.00683 0.01712 + 106 H 10 S 0.76336 0.60573 + 107 H 10 S 0.15568 0.23657 + 108 H 10 X 0.00438 0.01341 + 109 H 10 Y 0.01979 0.03821 + 110 H 10 Z 0.00683 0.01712 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.4239820 + 2 -0.0241816 4.9384519 + 3 -0.1043077 0.5201888 4.4950406 + 4 -0.1043077 0.5201888 -0.0530701 4.4950406 + 5 0.5427492 -0.0500699 0.5418414 -0.0245896 6.4668823 + 6 0.5427492 -0.0500699 -0.0245896 0.5418414 -0.0636046 + 7 0.4293707 0.0006578 0.0023676 0.0023676 -0.0291741 + 8 0.0001340 0.4172322 -0.0301690 -0.0301690 0.0041057 + 9 0.0033300 -0.0501807 0.4345008 0.0045122 -0.0223511 + 10 0.0033300 -0.0501807 0.0045122 0.4345008 -0.0005459 + + 6 7 8 9 10 + + 6 6.4668823 + 7 -0.0291741 0.5697411 + 8 0.0041057 0.0000661 0.6124106 + 9 -0.0005459 -0.0002893 -0.0057249 0.5869093 + 10 -0.0223511 -0.0002893 -0.0057249 -0.0001165 0.5869093 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.712848 0.287152 6.028911 -0.028911 + 2 C 6.172037 -0.172037 6.136755 -0.136755 + 3 C 5.786315 0.213685 6.015452 -0.015452 + 4 C 5.786315 0.213685 6.015452 -0.015452 + 5 N 7.365243 -0.365243 7.071839 -0.071839 + 6 N 7.365243 -0.365243 7.071839 -0.071839 + 7 H 0.945644 0.054356 0.921647 0.078353 + 8 H 0.966266 0.033734 0.916043 0.083957 + 9 H 0.950044 0.049956 0.911030 0.088970 + 10 H 0.950044 0.049956 0.911030 0.088970 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.02 2.54 0.15 0.00 0.00 0.00 0.00 5.71 + 2 C 3.15 2.95 0.07 0.00 0.00 0.00 0.00 6.17 + 3 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79 + 4 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79 + 5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.656 0.084 1 5 1.336 1.492 1 6 1.336 1.492 + 1 7 1.081 0.988 2 3 1.388 1.434 2 4 1.388 1.434 + 2 8 1.078 0.979 3 5 1.336 1.491 3 6 2.728 0.066 + 3 9 1.082 0.992 4 5 2.728 0.066 4 6 1.336 1.491 + 4 10 1.082 0.992 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.044 4.044 -0.000 + 2 C 3.932 3.932 0.000 + 3 C 3.981 3.981 -0.000 + 4 C 3.981 3.981 0.000 + 5 N 3.073 3.073 0.000 + 6 N 3.073 3.073 -0.000 + 7 H 0.996 0.996 0.000 + 8 H 0.991 0.991 0.000 + 9 H 0.988 0.988 0.000 + 10 H 0.988 0.988 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -2.296721 2.296721 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.21% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 104 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF MOLECULAR ORBITALS = 104 + TOTAL NUMBER OF ATOMIC ORBITALS = 110 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -322.0598532835 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 65932622 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 33026672 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.81 SECONDS. + PASS # 2 TOOK 3.54 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.8 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 96.24% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS. + 3056615 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 2174 [IJ|KL] TYPE, 41037 [AJ|KL] TYPE, + 112082 [AB|IJ] TYPE, 205593 [IA|BJ] TYPE, + 1129791 [AB|CI] TYPE, 1565938 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.70 TOTAL CPU TIME = 12.4 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 96.74% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8268088729 CONV.: 1.5938E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8468399690 CONV.: -8.7607E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8480218272 CONV.: -2.7018E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8500192580 CONV.: 2.1126E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8500888317 CONV.: 2.0939E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8508866629 CONV.: 1.9217E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8553854932 CONV.: 7.1112E-03 + ITER: 8 CCSD CORR. ENERGY: -0.8579494507 CONV.: 6.6562E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8579419195 CONV.: -1.7397E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8579744090 CONV.: -3.5022E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8579719255 CONV.: -1.7620E-05 + ITER: 12 CCSD CORR. ENERGY: -0.8579761853 CONV.: 7.7073E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8579759519 CONV.: -1.4665E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8579761294 CONV.: -6.6263E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8579762138 CONV.: -5.6875E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8579762564 CONV.: 1.5801E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8579762731 CONV.: -2.9329E-08 + ITER: 18 CCSD CORR. ENERGY: -0.8579762745 CONV.: -2.9329E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8300574836 + CCSD CORRELATION ENERGY: -0.8579762745 + + T1 DIAGNOSTIC = 0.01428735 + NORM OF THE T1 VECTOR= 0.07825503 + NORM OF THE T2 VECTOR= 0.51211341 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.035538 FOR I= 19 -> A= 22 + T1 AMPLITUDE IS -0.034309 FOR I= 21 -> A= 23 + T1 AMPLITUDE IS 0.021662 FOR I= 21 -> A= 38 + T1 AMPLITUDE IS -0.019550 FOR I= 19 -> A= 40 + T1 AMPLITUDE IS -0.015870 FOR I= 19 -> A= 53 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.084560 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS -0.084217 FOR I,J= 19 19 -> A,B= 22 22 + T2 AMPLITUDE IS 0.052884 FOR I,J= 19 21 -> A,B= 23 22 + T2 AMPLITUDE IS -0.041036 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS -0.040255 FOR I,J= 17 19 -> A,B= 22 28 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 66.65 TOTAL CPU TIME = 79.1 ( 1.3 MIN) + TOTAL WALL CLOCK TIME= 79.8 SECONDS, CPU UTILIZATION IS 99.06% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -262.7136528014 + MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836 + CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS. + MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.033362936 + 2 0.006319100 + 3 0.002532490 + 4 0.000845062 + 5 0.000362419 + 6 0.000180170 + 7 0.000064629 + 8 0.000012593 + 9 0.000004621 + 10 0.000002404 + 11 0.000000702 + 12 0.000000236 + 13 0.000000095 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0790181901 FOR I,J -> A,B = 13 13 16 16 + LA2= -0.0797894525 FOR I,J -> A,B = 15 15 17 17 + MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.841072683 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9816 1.9785 1.9761 1.9687 1.9684 1.9670 1.9586 1.9612 1.9608 1.9599 + 1.9467 1.9544 1.9193 1.9535 1.9165 0.0724 0.0671 0.0230 0.0200 0.0198 + 0.0174 0.0399 0.0273 0.0291 0.0102 0.0318 0.0254 0.0238 0.0086 0.0073 + 0.0075 0.0082 0.0072 0.0073 0.0120 0.0132 0.0035 0.0184 0.0001 0.0002 + 0.0014 0.0006 0.0067 0.0064 0.0028 0.0070 0.0049 0.0051 0.0031 0.0080 + 0.0031 0.0055 0.0034 0.0045 0.0062 0.0002 0.0002 0.0057 0.0010 0.0024 + 0.0018 0.0100 0.0032 0.0005 0.0024 0.0003 0.0029 0.0009 0.0011 0.0011 + 0.0016 0.0007 0.0007 0.0002 0.0014 0.0013 0.0021 0.0008 0.0005 0.0006 + 0.0001 0.0001 0.0033 0.0016 0.0007 0.0006 0.0010 0.0012 0.0001 0.0009 + 0.0004 0.0011 0.0004 0.0020 0.0012 0.0004 0.0002 0.0003 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.37 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.63 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. 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END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 45.65 TOTAL CPU TIME = 124.8 ( 2.1 MIN) + TOTAL WALL CLOCK TIME= 125.9 SECONDS, CPU UTILIZATION IS 99.07% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 21108062 + MEMORY REQUIRED FOR XINTRIPL= 20829182 + MEMORY REQUIRED FOR XINTRIH= 13091507 + MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -263.5716290759 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.032821, TOTAL E= -263.6044505288 + GROUND STATE CR-CC(2,3),B CORRECTION -0.030947, TOTAL E= -263.6025762207 + GROUND STATE CR-CC(2,3),C CORRECTION -0.037548, TOTAL E= -263.6091770953 + GROUND STATE CR-CC(2,3),D CORRECTION -0.037512, TOTAL E= -263.6091410336 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.022538, TOTAL E= -263.5941665958 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.021180, TOTAL E= -263.5928090564 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.025945, TOTAL E= -263.5975736977 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.025918, TOTAL E= -263.5975469079 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5954000093 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022410, TOTAL E= -263.5940389651 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5988158929 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5987890337 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.6044505288 CORR.E= -0.8907977274 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6091410336 CORR.E= -0.8954882322 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 142.8 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 142.75 TOTAL CPU TIME = 267.5 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.53% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00380 1.87175 + 2 C 1 S 0.69405 0.49928 + 3 C 1 S 0.34097 0.26564 + 4 C 1 X 0.53404 0.48407 + 5 C 1 Y 0.71077 0.62637 + 6 C 1 Z 0.74404 0.65657 + 7 C 1 X 0.35536 0.38487 + 8 C 1 Y 0.11984 0.28121 + 9 C 1 Z 0.17118 0.32215 + 10 C 1 XX 0.04564 0.08824 + 11 C 1 YY 0.02923 0.22950 + 12 C 1 ZZ 0.02729 0.20967 + 13 C 1 XY 0.01162 0.05507 + 14 C 1 XZ 0.04304 0.01559 + 15 C 1 YZ 0.00000 0.09065 + 16 C 2 S 2.00449 1.86576 + 17 C 2 S 0.66964 0.48396 + 18 C 2 S 0.45623 0.26963 + 19 C 2 X 0.57182 0.51228 + 20 C 2 Y 0.75542 0.66360 + 21 C 2 Z 0.73008 0.63971 + 22 C 2 X 0.42347 0.43940 + 23 C 2 Y 0.19243 0.29765 + 24 C 2 Z 0.21156 0.35185 + 25 C 2 XX 0.02424 0.09138 + 26 C 2 YY 0.01520 0.18865 + 27 C 2 ZZ 0.01508 0.19354 + 28 C 2 XY 0.01007 0.03133 + 29 C 2 XZ 0.02551 0.01421 + 30 C 2 YZ 0.00000 0.06319 + 31 C 3 S 2.00397 1.86934 + 32 C 3 S 0.68680 0.49311 + 33 C 3 S 0.37261 0.26679 + 34 C 3 X 0.52629 0.47136 + 35 C 3 Y 0.75322 0.65812 + 36 C 3 Z 0.72592 0.64161 + 37 C 3 X 0.36308 0.39329 + 38 C 3 Y 0.15358 0.33299 + 39 C 3 Z 0.15751 0.28034 + 40 C 3 XX 0.03379 0.08897 + 41 C 3 YY 0.01167 0.18507 + 42 C 3 ZZ 0.01199 0.19564 + 43 C 3 XY 0.02213 0.01971 + 44 C 3 XZ 0.04703 0.04288 + 45 C 3 YZ 0.00000 0.11579 + 46 C 4 S 2.00397 1.86934 + 47 C 4 S 0.68680 0.49311 + 48 C 4 S 0.37261 0.26679 + 49 C 4 X 0.52629 0.47136 + 50 C 4 Y 0.75322 0.65812 + 51 C 4 Z 0.72592 0.64161 + 52 C 4 X 0.36308 0.39329 + 53 C 4 Y 0.15358 0.33299 + 54 C 4 Z 0.15751 0.28034 + 55 C 4 XX 0.03379 0.08897 + 56 C 4 YY 0.01167 0.18507 + 57 C 4 ZZ 0.01199 0.19564 + 58 C 4 XY 0.02213 0.01971 + 59 C 4 XZ 0.04703 0.04288 + 60 C 4 YZ 0.00000 0.11579 + 61 N 5 S 2.00376 1.89517 + 62 N 5 S 0.78882 0.57246 + 63 N 5 S 0.72893 0.38647 + 64 N 5 X 0.62489 0.56848 + 65 N 5 Y 0.88232 0.81575 + 66 N 5 Z 0.79610 0.72809 + 67 N 5 X 0.46224 0.48958 + 68 N 5 Y 0.51392 0.54028 + 69 N 5 Z 0.36698 0.43789 + 70 N 5 XX 0.01790 0.14936 + 71 N 5 YY 0.01148 0.17745 + 72 N 5 ZZ 0.01078 0.19205 + 73 N 5 XY 0.01069 0.01351 + 74 N 5 XZ 0.01411 0.01706 + 75 N 5 YZ 0.00000 0.02953 + 76 N 6 S 2.00376 1.89517 + 77 N 6 S 0.78882 0.57246 + 78 N 6 S 0.72893 0.38647 + 79 N 6 X 0.62489 0.56848 + 80 N 6 Y 0.88232 0.81575 + 81 N 6 Z 0.79610 0.72809 + 82 N 6 X 0.46224 0.48958 + 83 N 6 Y 0.51392 0.54028 + 84 N 6 Z 0.36698 0.43789 + 85 N 6 XX 0.01790 0.14936 + 86 N 6 YY 0.01148 0.17745 + 87 N 6 ZZ 0.01078 0.19205 + 88 N 6 XY 0.01069 0.01351 + 89 N 6 XZ 0.01411 0.01706 + 90 N 6 YZ 0.00000 0.02953 + 91 H 7 S 0.75875 0.60823 + 92 H 7 S 0.16715 0.24202 + 93 H 7 X 0.00638 0.01721 + 94 H 7 Y 0.00379 0.01200 + 95 H 7 Z 0.02147 0.04723 + 96 H 8 S 0.74979 0.59012 + 97 H 8 S 0.19225 0.24408 + 98 H 8 X 0.00749 0.02022 + 99 H 8 Y 0.00538 0.01842 + 100 H 8 Z 0.02102 0.04445 + 101 H 9 S 0.75559 0.59812 + 102 H 9 S 0.17453 0.24156 + 103 H 9 X 0.00658 0.01699 + 104 H 9 Y 0.01830 0.04001 + 105 H 9 Z 0.00770 0.01981 + 106 H 10 S 0.75559 0.59812 + 107 H 10 S 0.17453 0.24156 + 108 H 10 X 0.00658 0.01699 + 109 H 10 Y 0.01830 0.04001 + 110 H 10 Z 0.00770 0.01981 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6726743 + 2 -0.0215625 5.0949457 + 3 -0.1106922 0.4254446 4.7449660 + 4 -0.1106922 0.4254446 -0.0425200 4.7449660 + 5 0.5010391 -0.0426594 0.5073817 -0.0288941 6.4099920 + 6 0.5010391 -0.0426594 -0.0288941 0.5073817 -0.0641440 + 7 0.3916518 0.0012255 0.0023002 0.0023002 -0.0302377 + 8 0.0003475 0.3748361 -0.0332450 -0.0332450 0.0049606 + 9 0.0035284 -0.0548788 0.3998200 0.0050390 -0.0239519 + 10 0.0035284 -0.0548788 0.0050390 0.3998200 -0.0005708 + + 6 7 8 9 10 + + 6 6.4099920 + 7 -0.0302377 0.6212254 + 8 0.0049606 0.0000894 0.6708355 + 9 -0.0005708 -0.0003918 -0.0068053 0.6410756 + 10 -0.0239519 -0.0003918 -0.0068053 -0.0001710 0.6410756 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.830862 0.169138 6.080614 -0.080614 + 2 C 6.105258 -0.105258 6.106139 -0.106139 + 3 C 5.869600 0.130400 6.055000 -0.055000 + 4 C 5.869600 0.130400 6.055000 -0.055000 + 5 N 7.232915 -0.232915 7.013131 -0.013131 + 6 N 7.232915 -0.232915 7.013131 -0.013131 + 7 H 0.957533 0.042467 0.926692 0.073308 + 8 H 0.975929 0.024071 0.917300 0.082700 + 9 H 0.962693 0.037307 0.916497 0.083503 + 10 H 0.962693 0.037307 0.916497 0.083503 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.04 2.64 0.16 0.00 0.00 0.00 0.00 5.83 + 2 C 3.13 2.88 0.09 0.00 0.00 0.00 0.00 6.11 + 3 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87 + 4 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87 + 5 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23 + 6 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + 10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.656 0.074 1 5 1.336 1.418 1 6 1.336 1.418 + 1 7 1.081 0.932 2 3 1.388 1.343 2 4 1.388 1.343 + 2 8 1.078 0.919 3 5 1.336 1.427 3 6 2.728 0.058 + 3 9 1.082 0.935 4 5 2.728 0.058 4 6 1.336 1.427 + 4 10 1.082 0.935 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.190 3.837 0.354 + 2 C 4.043 3.684 0.359 + 3 C 4.116 3.767 0.348 + 4 C 4.116 3.767 0.348 + 5 N 3.329 2.930 0.399 + 6 N 3.329 2.930 0.399 + 7 H 1.008 0.944 0.064 + 8 H 1.000 0.935 0.065 + 9 H 1.000 0.936 0.064 + 10 H 1.000 0.936 0.064 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -2.137810 2.137810 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 267.5 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.52% + 39483401 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:55 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 254.770 + 12.757 = 267.528 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-9.local were: +-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174839/pyrimidine.dat +-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F05 +-rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F08 +-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F09 +-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174839/pyrimidine.F10 +-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F70 +-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F71 +-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F72 +-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F73 +-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F75 +-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F76 +-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F81 +-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F85 +-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F88 +-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F89 +-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F90 +-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F94 +-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F95 +-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F96 +-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F97 +-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F98 +-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F99 diff --git a/output/CRCC23/pyrrole.inp b/output/CRCC23/pyrrole.inp new file mode 100644 index 0000000..f3ba019 --- /dev/null +++ b/output/CRCC23/pyrrole.inp @@ -0,0 +1,47 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.12145687 0.33167012 +C 6.0 0.00000000 -1.12145687 0.33167012 +C 6.0 0.00000000 0.71210775 -0.98166028 +C 6.0 0.00000000 -0.71210775 -0.98166028 +N 7.0 0.00000000 0.00000000 1.11621673 +H 1.0 0.00000000 0.00000000 2.11807071 +H 1.0 0.00000000 2.10426476 0.76640842 +H 1.0 0.00000000 -2.10426476 0.76640842 +H 1.0 0.00000000 1.35853844 -1.84067536 +H 1.0 0.00000000 -1.35853844 -1.84067536 + $END diff --git a/output/CRCC23/pyrrole.out b/output/CRCC23/pyrrole.out new file mode 100644 index 0000000..46f8d92 --- /dev/null +++ b/output/CRCC23/pyrrole.out @@ -0,0 +1,5351 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-7.local +under operating system Linux at Mon Jul 26 16:38:33 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-7 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 550373256 73756 522319008 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174840 +GAMESS supplementary output files will be written to /state/partition1/1174840 +Copying input file pyrrole.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x pyrrole + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:38:34 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.12145687 0.33167012 + INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012 + INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028 + INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028 + INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071 + INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842 + INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842 + INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536 + INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.1192461913 0.6267656451 + C 6.0 0.0000000000 -2.1192461913 0.6267656451 + C 6.0 0.0000000000 1.3456885212 -1.8550689422 + C 6.0 0.0000000000 -1.3456885212 -1.8550689422 + N 7.0 0.0000000000 0.0000000000 2.1093437626 + H 1.0 0.0000000000 0.0000000000 4.0025732645 + H 1.0 0.0000000000 3.9764838020 1.4483019085 + H 1.0 0.0000000000 -3.9764838020 1.4483019085 + H 1.0 0.0000000000 2.5672653954 -3.4783720628 + H 1.0 0.0000000000 -2.5672653954 -3.4783720628 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 N + + 1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 * + 2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 * + 3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 * + 4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 * + 5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000 + 6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 * + 7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 * + 8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 * + 9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494 + 10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494 + + 6 H 7 H 8 H 9 H 10 H + + 1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867 + 2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 * + 3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 * + 4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 * + 5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494 + 6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670 + 7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002 + 8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 * + 9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 * + 10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 0.274574823617 + 13 S 50 7.4950000 0.448294318924 + 13 S 51 2.7970000 0.284902610715 + 13 S 52 0.5215000 0.015194859206 + + 14 S 53 6665.0000000 -0.000293269653 + 14 S 54 1000.0000000 -0.002318035474 + 14 S 55 228.0000000 -0.011499786039 + 14 S 56 64.7100000 -0.046826727010 + 14 S 57 21.0600000 -0.128466168750 + 14 S 58 7.4950000 -0.301266272463 + 14 S 59 2.7970000 -0.255630702330 + 14 S 60 0.5215000 1.093793361012 + + 15 S 61 0.1596000 1.000000000000 + + 16 P 62 9.4390000 0.056979251590 + 16 P 63 2.0020000 0.313207211501 + 16 P 64 0.5456000 0.760376741738 + + 17 P 65 0.1517000 1.000000000000 + + 18 D 66 0.5500000 1.000000000000 + + C + + 19 S 67 6665.0000000 0.000691583963 + 19 S 68 1000.0000000 0.005325796153 + 19 S 69 228.0000000 0.027060721042 + 19 S 70 64.7100000 0.101656846141 + 19 S 71 21.0600000 0.274574823617 + 19 S 72 7.4950000 0.448294318924 + 19 S 73 2.7970000 0.284902610715 + 19 S 74 0.5215000 0.015194859206 + + 20 S 75 6665.0000000 -0.000293269653 + 20 S 76 1000.0000000 -0.002318035474 + 20 S 77 228.0000000 -0.011499786039 + 20 S 78 64.7100000 -0.046826727010 + 20 S 79 21.0600000 -0.128466168750 + 20 S 80 7.4950000 -0.301266272463 + 20 S 81 2.7970000 -0.255630702330 + 20 S 82 0.5215000 1.093793361012 + + 21 S 83 0.1596000 1.000000000000 + + 22 P 84 9.4390000 0.056979251590 + 22 P 85 2.0020000 0.313207211501 + 22 P 86 0.5456000 0.760376741738 + + 23 P 87 0.1517000 1.000000000000 + + 24 D 88 0.5500000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + H + + 31 S 111 13.0100000 0.033498726390 + 31 S 112 1.9620000 0.234800801174 + 31 S 113 0.4446000 0.813682957883 + + 32 S 114 0.1220000 1.000000000000 + + 33 P 115 0.7270000 1.000000000000 + + H + + 34 S 116 13.0100000 0.033498726390 + 34 S 117 1.9620000 0.234800801174 + 34 S 118 0.4446000 0.813682957883 + + 35 S 119 0.1220000 1.000000000000 + + 36 P 120 0.7270000 1.000000000000 + + H + + 37 S 121 13.0100000 0.033498726390 + 37 S 122 1.9620000 0.234800801174 + 37 S 123 0.4446000 0.813682957883 + + 38 S 124 0.1220000 1.000000000000 + + 39 P 125 0.7270000 1.000000000000 + + H + + 40 S 126 13.0100000 0.033498726390 + 40 S 127 1.9620000 0.234800801174 + 40 S 128 0.4446000 0.813682957883 + + 41 S 129 0.1220000 1.000000000000 + + 42 P 130 0.7270000 1.000000000000 + + H + + 43 S 131 13.0100000 0.033498726390 + 43 S 132 1.9620000 0.234800801174 + 43 S 133 0.4446000 0.813682957883 + + 44 S 134 0.1220000 1.000000000000 + + 45 P 135 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 45 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 36 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 + TOTAL NUMBER OF ATOMS = 10 + THE NUCLEAR REPULSION ENERGY IS 161.2755876211 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 100 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 95 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 95 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 83620 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 100 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 95 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). + 6=A 7=A 8=A 9=A 10=A 11=A 12=A + 13=A 14=A 15=A 16=A 17=A 18=A 19=A + 20=A 21=A 22=A 23=A 24=A 25=A 26=A + 27=A 28=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91431 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1862 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202 + II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706 + II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245 + II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256 + II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511 + II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343 + II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835 + II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197 + II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440 + II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551 + II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680 + II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210 + II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713 + II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236 + II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300 + II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083 + II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546 + II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382 + SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099 + 430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.27% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 161.2755876211 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1386 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000 + 3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000 + 4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000 + 5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000 + 6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000 + 7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000 + 8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000 + 9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000 + 10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000 + 11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 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0.000000 0.000000 0.000000 0.000000 0.000000 + 53 C 4 Y -0.037539 0.297485 0.002215 0.159282 0.048582 + 54 C 4 Z 0.164412 0.284119 -0.304591 0.479009 0.195896 + 55 C 4 XX -0.199946 0.261548 0.089694 -0.570390 -0.200933 + 56 C 4 YY -0.210351 0.008419 0.281178 -0.104681 -0.208503 + 57 C 4 ZZ 0.410297 -0.269967 -0.370871 0.675071 0.409436 + 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 60 C 4 YZ 0.241061 -0.516417 -0.108149 1.650104 0.408746 + 61 N 5 S -0.529080 -0.368899 0.000000 0.000000 -0.072848 + 62 N 5 S -1.082910 -0.624264 0.000000 0.000000 -0.054649 + 63 N 5 S 2.011987 3.507539 0.000000 0.000000 1.893045 + 64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 65 N 5 Y 0.000000 0.000000 -0.436682 0.086217 0.000000 + 66 N 5 Z -0.186742 0.546727 0.000000 0.000000 0.402838 + 67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 68 N 5 Y 0.000000 0.000000 -0.283899 0.323840 0.000000 + 69 N 5 Z -1.280379 -0.303944 0.000000 0.000000 0.538941 + 70 N 5 XX -0.263663 -0.887008 0.000000 0.000000 -0.486716 + 71 N 5 YY 0.660099 0.449560 0.000000 0.000000 -0.989089 + 72 N 5 ZZ -0.396436 0.437448 0.000000 0.000000 1.475805 + 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 + 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 + 75 N 5 YZ 0.000000 0.000000 1.308935 0.314964 0.000000 + 76 H 6 S 0.634567 -1.001004 0.000000 0.000000 -1.552589 + 77 H 6 S 0.334038 -0.145556 0.000000 0.000000 -0.209171 + 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 79 H 6 Y 0.000000 0.000000 -0.466409 -0.231247 0.000000 + 80 H 6 Z -0.540158 0.763843 0.000000 0.000000 0.964404 + 81 H 7 S 0.792153 -0.240104 0.267181 -0.980105 1.024731 + 82 H 7 S 0.134722 -0.088360 0.030162 -0.055550 0.234458 + 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 84 H 7 Y -0.769180 0.032480 -0.327138 0.560523 -0.522520 + 85 H 7 Z 0.031998 0.226958 0.217780 0.244948 -0.289911 + 86 H 8 S 0.792153 -0.240104 -0.267181 0.980105 1.024731 + 87 H 8 S 0.134722 -0.088360 -0.030162 0.055550 0.234458 + 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520 + 90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911 + 91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380 + 92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570 + 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915 + 95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966 + 96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380 + 97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570 + 98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915 + 100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.24 TOTAL CPU TIME = 3.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 90.69% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00393 1.86960 + 2 C 1 S 0.65859 0.47765 + 3 C 1 S 0.39317 0.27202 + 4 C 1 X 0.59041 0.54337 + 5 C 1 Y 0.67803 0.59937 + 6 C 1 Z 0.72567 0.64492 + 7 C 1 X 0.46333 0.48618 + 8 C 1 Y 0.11233 0.30751 + 9 C 1 Z 0.17153 0.28951 + 10 C 1 XX 0.02032 0.08428 + 11 C 1 YY 0.01214 0.19148 + 12 C 1 ZZ 0.01116 0.18402 + 13 C 1 XY 0.02210 0.02385 + 14 C 1 XZ 0.04209 0.05122 + 15 C 1 YZ 0.00000 0.08878 + 16 C 2 S 2.00393 1.86960 + 17 C 2 S 0.65859 0.47765 + 18 C 2 S 0.39317 0.27202 + 19 C 2 X 0.59041 0.54337 + 20 C 2 Y 0.67803 0.59937 + 21 C 2 Z 0.72567 0.64492 + 22 C 2 X 0.46333 0.48618 + 23 C 2 Y 0.11233 0.30751 + 24 C 2 Z 0.17153 0.28951 + 25 C 2 XX 0.02032 0.08428 + 26 C 2 YY 0.01214 0.19148 + 27 C 2 ZZ 0.01116 0.18402 + 28 C 2 XY 0.02210 0.02385 + 29 C 2 XZ 0.04209 0.05122 + 30 C 2 YZ 0.00000 0.08878 + 31 C 3 S 2.00437 1.86873 + 32 C 3 S 0.64835 0.47313 + 33 C 3 S 0.47404 0.27455 + 34 C 3 X 0.58220 0.52794 + 35 C 3 Y 0.71745 0.63563 + 36 C 3 Z 0.72463 0.64014 + 37 C 3 X 0.48883 0.50156 + 38 C 3 Y 0.19706 0.32090 + 39 C 3 Z 0.17389 0.33044 + 40 C 3 XX 0.01854 0.08509 + 41 C 3 YY 0.01002 0.17991 + 42 C 3 ZZ 0.01255 0.19175 + 43 C 3 XY 0.01123 0.02928 + 44 C 3 XZ 0.02512 0.02213 + 45 C 3 YZ 0.00000 0.07052 + 46 C 4 S 2.00437 1.86873 + 47 C 4 S 0.64835 0.47313 + 48 C 4 S 0.47404 0.27455 + 49 C 4 X 0.58220 0.52794 + 50 C 4 Y 0.71745 0.63563 + 51 C 4 Z 0.72463 0.64014 + 52 C 4 X 0.48883 0.50156 + 53 C 4 Y 0.19706 0.32090 + 54 C 4 Z 0.17389 0.33044 + 55 C 4 XX 0.01854 0.08509 + 56 C 4 YY 0.01002 0.17991 + 57 C 4 ZZ 0.01255 0.19175 + 58 C 4 XY 0.01123 0.02928 + 59 C 4 XZ 0.02512 0.02213 + 60 C 4 YZ 0.00000 0.07052 + 61 N 5 S 2.00374 1.88753 + 62 N 5 S 0.72498 0.51564 + 63 N 5 S 0.66479 0.31875 + 64 N 5 X 0.88857 0.83082 + 65 N 5 Y 0.77540 0.69104 + 66 N 5 Z 0.76790 0.67974 + 67 N 5 X 0.69065 0.63830 + 68 N 5 Y 0.37204 0.40666 + 69 N 5 Z 0.28653 0.42311 + 70 N 5 XX 0.01135 0.11184 + 71 N 5 YY 0.00580 0.16985 + 72 N 5 ZZ 0.01131 0.18275 + 73 N 5 XY 0.00258 0.02428 + 74 N 5 XZ 0.01289 0.00421 + 75 N 5 YZ 0.00000 0.02867 + 76 H 6 S 0.72873 0.56662 + 77 H 6 S 0.09727 0.18321 + 78 H 6 X 0.01475 0.04541 + 79 H 6 Y 0.00614 0.02249 + 80 H 6 Z 0.03764 0.06053 + 81 H 7 S 0.75726 0.59440 + 82 H 7 S 0.17587 0.24979 + 83 H 7 X 0.00723 0.02199 + 84 H 7 Y 0.02002 0.03787 + 85 H 7 Z 0.00623 0.01674 + 86 H 8 S 0.75726 0.59440 + 87 H 8 S 0.17587 0.24979 + 88 H 8 X 0.00723 0.02199 + 89 H 8 Y 0.02002 0.03787 + 90 H 8 Z 0.00623 0.01674 + 91 H 9 S 0.75883 0.59024 + 92 H 9 S 0.19669 0.25246 + 93 H 9 X 0.00704 0.02097 + 94 H 9 Y 0.01057 0.02391 + 95 H 9 Z 0.01568 0.03043 + 96 H 10 S 0.75883 0.59024 + 97 H 10 S 0.19669 0.25246 + 98 H 10 X 0.00704 0.02097 + 99 H 10 Y 0.01057 0.02391 + 100 H 10 Z 0.01568 0.03043 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.7438173 + 2 -0.1490897 4.7438173 + 3 0.5981569 -0.0972797 4.7452976 + 4 -0.0972797 0.5981569 0.5456268 4.7452976 + 5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926 + 6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630 + 7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032 + 8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032 + 9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011 + 10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011 + + 6 7 8 9 10 + + 6 0.5402537 + 7 -0.0041544 0.5961101 + 8 -0.0041544 -0.0001669 0.5961101 + 9 -0.0001681 -0.0025861 -0.0001007 0.6274954 + 10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.904787 0.095213 6.113767 -0.113767 + 2 C 5.904787 0.095213 6.113767 -0.113767 + 3 C 6.088291 -0.088291 6.151705 -0.151705 + 4 C 6.088291 -0.088291 6.151705 -0.151705 + 5 N 7.218512 -0.218512 6.913210 0.086790 + 6 H 0.884535 0.115465 0.878258 0.121742 + 7 H 0.966602 0.033398 0.920788 0.079212 + 8 H 0.966602 0.033398 0.920788 0.079212 + 9 H 0.988796 0.011204 0.918005 0.081995 + 10 H 0.988796 0.011204 0.918005 0.081995 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90 + 2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90 + 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 + 5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22 + 6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88 + 7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194 + 1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194 + 2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994 + 4 10 1.075 0.994 5 6 1.002 0.973 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.854 3.854 0.000 + 2 C 3.854 3.854 0.000 + 3 C 3.975 3.975 0.000 + 4 C 3.975 3.975 -0.000 + 5 N 3.453 3.453 0.000 + 6 H 1.003 1.003 0.000 + 7 H 0.993 0.993 -0.000 + 8 H 0.993 0.993 0.000 + 9 H 0.994 0.994 0.000 + 10 H 0.994 0.994 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 1.979453 1.979453 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 89.94% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 95 + NUMBER OF OCCUPIED MOS = 18 + NUMBER OF FROZEN CORE MOS = 5 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 5 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95 + TOTAL NUMBER OF MOLECULAR ORBITALS = 95 + TOTAL NUMBER OF ATOMIC ORBITALS = 100 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -251.7078847894 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 45560202 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 22835202 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 1.83 SECONDS. + PASS # 2 TOOK 2.29 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 4.22 TOTAL CPU TIME = 7.3 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 94.78% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 35639574 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS. + 2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE, + 73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE, + 785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 95.38% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02 + ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03 + ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03 + ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02 + ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02 + ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02 + ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03 + ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03 + ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04 + ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05 + ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05 + ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06 + ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06 + ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07 + ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07 + ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07 + ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08 + ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.6957219338 + CCSD CORRELATION ENERGY: -0.7257128282 + + T1 DIAGNOSTIC = 0.01090265 + NORM OF THE T1 VECTOR= 0.05559280 + NORM OF THE T2 VECTOR= 0.47354495 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35 + T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20 + T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20 + T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38 + T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20 + T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23 + T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23 + T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20 + T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 36.60 TOTAL CPU TIME = 45.1 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 45.7 SECONDS, CPU UTILIZATION IS 98.58% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -208.8286147000 + MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338 + CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 7394464 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13329393 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7563633 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7732802 WORDS. + MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY BAR3: 2261259 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY DENR3: 1507481 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY DENCI3: 1501293 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY EXTIB: 3007004 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 14418471 NEEDED, 39999910 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.026037063 + 2 0.004897524 + 3 0.002122803 + 4 0.000641489 + 5 0.000276655 + 6 0.000134245 + 7 0.000049044 + 8 0.000013134 + 9 0.000005270 + 10 0.000002518 + 11 0.000000852 + 12 0.000000274 + 13 0.000000134 + 14 0.000000067 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0512074235 FOR I,J -> A,B = 12 12 18 18 + LA2= -0.0759942563 FOR I,J -> A,B = 13 13 15 15 + MEMORY USAGE BY DAVPR: 10406397 NEEDED, 39999910 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 4563360 NEEDED, 39999910 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 0.000000000 0.800774632 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9812 1.9754 1.9737 1.9659 1.9654 1.9647 1.9585 1.9547 1.9569 1.9585 + 1.9544 1.9339 1.9220 0.0231 0.0688 0.0215 0.0207 0.0535 0.0180 0.0245 + 0.0280 0.0293 0.0088 0.0089 0.0095 0.0001 0.0091 0.0108 0.0083 0.0091 + 0.0076 0.0198 0.0038 0.0255 0.0008 0.0002 0.0002 0.0161 0.0006 0.0001 + 0.0116 0.0005 0.0079 0.0028 0.0033 0.0072 0.0047 0.0045 0.0077 0.0048 + 0.0034 0.0057 0.0035 0.0026 0.0001 0.0002 0.0038 0.0015 0.0014 0.0005 + 0.0013 0.0010 0.0019 0.0017 0.0011 0.0002 0.0009 0.0009 0.0015 0.0022 + 0.0007 0.0001 0.0017 0.0010 0.0006 0.0007 0.0005 0.0002 0.0011 0.0014 + 0.0001 0.0010 0.0006 0.0003 0.0004 0.0004 0.0020 0.0036 0.0003 0.0003 + THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.53 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976 + 2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260 + 3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439 + 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063 + 6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011 + 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977 + 9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611 + 10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290 + 11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280 + 12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010 + 13 C 1 XY 0.000000 0.000000 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0.000000 -1.451743 -0.000000 0.000000 -1.908340 + 78 H 6 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 79 H 6 Y -0.423423 0.000000 0.323531 -0.288383 -0.000000 + 80 H 6 Z -0.000000 0.520913 0.000000 -0.000000 1.262620 + 81 H 7 S -0.139891 -0.584754 0.407670 0.461902 0.459002 + 82 H 7 S -1.998409 -0.745259 1.118316 -0.098166 1.185970 + 83 H 7 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 84 H 7 Y 0.267136 0.806641 -0.018937 -0.661489 -0.455816 + 85 H 7 Z -0.098733 0.262981 -0.357597 -0.179536 -0.182550 + 86 H 8 S 0.139891 -0.584754 -0.407670 -0.461902 0.459002 + 87 H 8 S 1.998409 -0.745259 -1.118316 0.098166 1.185970 + 88 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 89 H 8 Y 0.267136 -0.806641 -0.018937 -0.661489 0.455816 + 90 H 8 Z 0.098733 0.262981 0.357597 0.179536 -0.182550 + 91 H 9 S 0.336289 0.051388 -0.597118 -0.669939 -0.289326 + 92 H 9 S 2.098198 -0.350100 -2.275417 0.472397 -0.528793 + 93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 94 H 9 Y -0.288787 -0.015104 -0.045194 0.674112 0.174795 + 95 H 9 Z -0.211421 0.078252 -0.597448 -0.596273 -0.262965 + 96 H 10 S -0.336289 0.051388 0.597118 0.669939 -0.289326 + 97 H 10 S -2.098198 -0.350100 2.275417 -0.472397 -0.528793 + 98 H 10 X 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 99 H 10 Y -0.288787 0.015104 -0.045194 0.674112 -0.174795 + 100 H 10 Z 0.211421 0.078252 0.597448 0.596273 -0.262965 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 27.05 TOTAL CPU TIME = 72.1 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 73.1 SECONDS, CPU UTILIZATION IS 98.69% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 14501564 + MEMORY REQUIRED FOR XINTRIPL= 14333396 + MEMORY REQUIRED FOR XINTRIH= 8904973 + MEMORY REQUIRED FOR DEN12CR= 2006004 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 24890370 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -209.5543275282 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.025353, TOTAL E= -209.5796802181 + GROUND STATE CR-CC(2,3),B CORRECTION -0.024037, TOTAL E= -209.5783649674 + GROUND STATE CR-CC(2,3),C CORRECTION -0.029237, TOTAL E= -209.5835642699 + GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -209.5835387709 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.018216, TOTAL E= -209.5725432829 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.017231, TOTAL E= -209.5715586708 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.021119, TOTAL E= -209.5754466622 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.021100, TOTAL E= -209.5754274767 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019002, TOTAL E= -209.5733299784 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018017, TOTAL E= -209.5723442237 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021909, TOTAL E= -209.5762367233 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.021890, TOTAL E= -209.5762175154 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -209.5796802181 CORR.E= -0.7510655180 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -209.5835387709 CORR.E= -0.7549240708 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 71.7 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 71.67 TOTAL CPU TIME = 143.8 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.25% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00393 1.86972 + 2 C 1 S 0.66845 0.48227 + 3 C 1 S 0.38235 0.26969 + 4 C 1 X 0.63162 0.57932 + 5 C 1 Y 0.68097 0.59773 + 6 C 1 Z 0.72270 0.64007 + 7 C 1 X 0.44530 0.46657 + 8 C 1 Y 0.10840 0.30417 + 9 C 1 Z 0.18538 0.29032 + 10 C 1 XX 0.02280 0.08927 + 11 C 1 YY 0.01573 0.19008 + 12 C 1 ZZ 0.01510 0.18249 + 13 C 1 XY 0.02392 0.02687 + 14 C 1 XZ 0.04238 0.05211 + 15 C 1 YZ 0.00000 0.09089 + 16 C 2 S 2.00393 1.86972 + 17 C 2 S 0.66845 0.48227 + 18 C 2 S 0.38235 0.26969 + 19 C 2 X 0.63162 0.57932 + 20 C 2 Y 0.68097 0.59773 + 21 C 2 Z 0.72270 0.64007 + 22 C 2 X 0.44530 0.46657 + 23 C 2 Y 0.10840 0.30417 + 24 C 2 Z 0.18538 0.29032 + 25 C 2 XX 0.02280 0.08927 + 26 C 2 YY 0.01573 0.19008 + 27 C 2 ZZ 0.01510 0.18249 + 28 C 2 XY 0.02392 0.02687 + 29 C 2 XZ 0.04238 0.05211 + 30 C 2 YZ 0.00000 0.09089 + 31 C 3 S 2.00437 1.86883 + 32 C 3 S 0.66094 0.47850 + 33 C 3 S 0.44866 0.27139 + 34 C 3 X 0.60964 0.55108 + 35 C 3 Y 0.71618 0.63144 + 36 C 3 Z 0.72490 0.63667 + 37 C 3 X 0.45238 0.47098 + 38 C 3 Y 0.19547 0.31851 + 39 C 3 Z 0.16235 0.32681 + 40 C 3 XX 0.02055 0.08995 + 41 C 3 YY 0.01292 0.17821 + 42 C 3 ZZ 0.01641 0.19023 + 43 C 3 XY 0.01438 0.03284 + 44 C 3 XZ 0.02829 0.02621 + 45 C 3 YZ 0.00000 0.07436 + 46 C 4 S 2.00437 1.86883 + 47 C 4 S 0.66094 0.47850 + 48 C 4 S 0.44866 0.27139 + 49 C 4 X 0.60964 0.55108 + 50 C 4 Y 0.71618 0.63144 + 51 C 4 Z 0.72490 0.63667 + 52 C 4 X 0.45238 0.47098 + 53 C 4 Y 0.19547 0.31851 + 54 C 4 Z 0.16235 0.32681 + 55 C 4 XX 0.02055 0.08995 + 56 C 4 YY 0.01292 0.17821 + 57 C 4 ZZ 0.01641 0.19023 + 58 C 4 XY 0.01438 0.03284 + 59 C 4 XZ 0.02829 0.02621 + 60 C 4 YZ 0.00000 0.07436 + 61 N 5 S 2.00375 1.88773 + 62 N 5 S 0.74045 0.52268 + 63 N 5 S 0.62246 0.31365 + 64 N 5 X 0.88050 0.82087 + 65 N 5 Y 0.77920 0.69157 + 66 N 5 Z 0.77380 0.68098 + 67 N 5 X 0.64384 0.60597 + 68 N 5 Y 0.34608 0.39773 + 69 N 5 Z 0.25879 0.41289 + 70 N 5 XX 0.01592 0.11509 + 71 N 5 YY 0.01007 0.16929 + 72 N 5 ZZ 0.01567 0.18378 + 73 N 5 XY 0.00730 0.02872 + 74 N 5 XZ 0.01552 0.00905 + 75 N 5 YZ 0.00000 0.03290 + 76 H 6 S 0.72911 0.56372 + 77 H 6 S 0.10922 0.18766 + 78 H 6 X 0.01593 0.04473 + 79 H 6 Y 0.00818 0.02450 + 80 H 6 Z 0.03390 0.06061 + 81 H 7 S 0.74928 0.58668 + 82 H 7 S 0.19491 0.25425 + 83 H 7 X 0.00905 0.02455 + 84 H 7 Y 0.01845 0.03983 + 85 H 7 Z 0.00740 0.01955 + 86 H 8 S 0.74928 0.58668 + 87 H 8 S 0.19491 0.25425 + 88 H 8 X 0.00905 0.02455 + 89 H 8 Y 0.01845 0.03983 + 90 H 8 Z 0.00740 0.01955 + 91 H 9 S 0.75039 0.58209 + 92 H 9 S 0.21430 0.25585 + 93 H 9 X 0.00874 0.02296 + 94 H 9 Y 0.01099 0.02657 + 95 H 9 Z 0.01518 0.03303 + 96 H 10 S 0.75039 0.58209 + 97 H 10 S 0.21430 0.25585 + 98 H 10 X 0.00874 0.02296 + 99 H 10 Y 0.01099 0.02657 + 100 H 10 Z 0.01518 0.03303 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.9589978 + 2 -0.1542055 4.9589978 + 3 0.4716294 -0.0599811 4.9338830 + 4 -0.0599811 0.4716294 0.4505669 4.9338830 + 5 0.4067195 0.4067195 -0.0665968 -0.0665968 6.1123254 + 6 -0.0322003 -0.0322003 0.0075170 0.0075170 0.3706526 + 7 0.3892980 0.0047065 -0.0330762 0.0046196 -0.0284420 + 8 0.0047065 0.3892980 0.0046196 -0.0330762 -0.0284420 + 9 -0.0458089 0.0098628 0.4000496 -0.0411619 0.0034960 + 10 0.0098628 -0.0458089 -0.0411619 0.4000496 0.0034960 + + 6 7 8 9 10 + + 6 0.5850489 + 7 -0.0047823 0.6504964 + 8 -0.0047823 -0.0002324 0.6504964 + 9 -0.0002122 -0.0033487 -0.0001487 0.6826475 + 10 -0.0002122 -0.0001487 -0.0033487 -0.0057724 0.6826475 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.949018 0.050982 6.131563 -0.131563 + 2 C 5.949018 0.050982 6.131563 -0.131563 + 3 C 6.067450 -0.067450 6.146012 -0.146012 + 4 C 6.067450 -0.067450 6.146012 -0.146012 + 5 N 7.113332 -0.113332 6.872910 0.127090 + 6 H 0.896346 0.103654 0.881220 0.118780 + 7 H 0.979090 0.020910 0.924847 0.075153 + 8 H 0.979090 0.020910 0.924847 0.075153 + 9 H 0.999603 0.000397 0.920513 0.079487 + 10 H 0.999603 0.000397 0.920513 0.079487 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95 + 2 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95 + 3 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07 + 4 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07 + 5 N 3.37 3.68 0.06 0.00 0.00 0.00 0.00 7.11 + 6 H 0.84 0.06 0.00 0.00 0.00 0.00 0.00 0.90 + 7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00 + 10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.243 0.061 1 3 1.376 1.457 1 5 1.369 1.154 + 1 7 1.075 0.933 2 4 1.376 1.457 2 5 1.369 1.154 + 2 8 1.075 0.933 3 4 1.424 1.283 3 9 1.075 0.938 + 4 10 1.075 0.938 5 6 1.002 0.924 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.968 3.613 0.355 + 2 C 3.968 3.613 0.355 + 3 C 4.082 3.728 0.354 + 4 C 4.082 3.728 0.354 + 5 N 3.693 3.330 0.363 + 6 H 1.015 0.956 0.059 + 7 H 1.004 0.940 0.064 + 8 H 1.004 0.940 0.064 + 9 H 1.004 0.939 0.065 + 10 H 1.004 0.939 0.065 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 2.035382 2.035382 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 143.8 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.24% + 35639664 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:40:58 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 135.858 + 7.945 = 143.803 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-7.local were: +-rw-rw-r-- 1 scemama scemama 548320 Jul 26 16:40 /state/partition1/1174840/pyrrole.dat +-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:38 /state/partition1/1174840/pyrrole.F05 +-rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:38 /state/partition1/1174840/pyrrole.F08 +-rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:38 /state/partition1/1174840/pyrrole.F09 +-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:40 /state/partition1/1174840/pyrrole.F10 +-rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F70 +-rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F71 +-rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:38 /state/partition1/1174840/pyrrole.F72 +-rw-rw-r-- 1 scemama scemama 56056 Jul 26 16:39 /state/partition1/1174840/pyrrole.F73 +-rw-rw-r-- 1 scemama scemama 112224112 Jul 26 16:39 /state/partition1/1174840/pyrrole.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174840/pyrrole.F75 +-rw-rw-r-- 1 scemama scemama 6766760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F76 +-rw-rw-r-- 1 scemama scemama 237397160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F81 +-rw-rw-r-- 1 scemama scemama 8016008 Jul 26 16:39 /state/partition1/1174840/pyrrole.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F84 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F85 +-rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:39 /state/partition1/1174840/pyrrole.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F88 +-rw-rw-r-- 1 scemama scemama 8024016 Jul 26 16:39 /state/partition1/1174840/pyrrole.F89 +-rw-rw-r-- 1 scemama scemama 758912 Jul 26 16:39 /state/partition1/1174840/pyrrole.F90 +-rw-rw-r-- 1 scemama scemama 2466464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F94 +-rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F95 +-rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F96 +-rw-rw-r-- 1 scemama scemama 16048032 Jul 26 16:39 /state/partition1/1174840/pyrrole.F97 +-rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F98 +-rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F99 diff --git a/output/CRCC23/tetrazine.inp b/output/CRCC23/tetrazine.inp new file mode 100644 index 0000000..663538a --- /dev/null +++ b/output/CRCC23/tetrazine.inp @@ -0,0 +1,45 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 0.00000000 1.26054332 +C 6.0 0.00000000 0.00000000 -1.26054332 +N 7.0 1.19421138 0.00000000 0.66133002 +N 7.0 -1.19421138 0.00000000 0.66133002 +N 7.0 1.19421138 0.00000000 -0.66133002 +N 7.0 -1.19421138 0.00000000 -0.66133002 +H 1.0 0.00000000 0.00000000 2.33817427 +H 1.0 0.00000000 0.00000000 -2.33817427 + $END diff --git a/output/CRCC23/tetrazine.out b/output/CRCC23/tetrazine.out new file mode 100644 index 0000000..a54316e --- /dev/null +++ b/output/CRCC23/tetrazine.out @@ -0,0 +1,5320 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-8.local +under operating system Linux at Mon Jul 26 16:39:34 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-8 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174841 +GAMESS supplementary output files will be written to /state/partition1/1174841 +Copying input file tetrazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x tetrazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:39:35 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 0.00000000 1.26054332 + INPUT CARD>C 6.0 0.00000000 0.00000000 -1.26054332 + INPUT CARD>N 7.0 1.19421138 0.00000000 0.66133002 + INPUT CARD>N 7.0 -1.19421138 0.00000000 0.66133002 + INPUT CARD>N 7.0 1.19421138 0.00000000 -0.66133002 + INPUT CARD>N 7.0 -1.19421138 0.00000000 -0.66133002 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.33817427 + INPUT CARD>H 1.0 0.00000000 0.00000000 -2.33817427 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 0.0000000000 2.3820814705 + C 6.0 0.0000000000 0.0000000000 -2.3820814705 + N 7.0 2.2567322796 0.0000000000 1.2497325253 + N 7.0 -2.2567322796 0.0000000000 1.2497325253 + N 7.0 2.2567322796 0.0000000000 -1.2497325253 + N 7.0 -2.2567322796 0.0000000000 -1.2497325253 + H 1.0 0.0000000000 0.0000000000 4.4185086818 + H 1.0 0.0000000000 0.0000000000 -4.4185086818 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 N 4 N 5 N + + 1 C 0.0000000 2.5210866 * 1.3361128 * 1.3361128 * 2.2626838 * + 2 C 2.5210866 * 0.0000000 2.2626838 * 2.2626838 * 1.3361128 * + 3 N 1.3361128 * 2.2626838 * 0.0000000 2.3884228 * 1.3226600 * + 4 N 1.3361128 * 2.2626838 * 2.3884228 * 0.0000000 2.7302002 * + 5 N 2.2626838 * 1.3361128 * 1.3226600 * 2.7302002 * 0.0000000 + 6 N 2.2626838 * 1.3361128 * 2.7302002 * 1.3226600 * 2.3884228 * + 7 H 1.0776310 * 3.5987176 2.0586276 * 2.0586276 * 3.2284930 + 8 H 3.5987176 1.0776310 * 3.2284930 3.2284930 2.0586276 * + + 6 N 7 H 8 H + + 1 C 2.2626838 * 1.0776310 * 3.5987176 + 2 C 1.3361128 * 3.5987176 1.0776310 * + 3 N 2.7302002 * 2.0586276 * 3.2284930 + 4 N 1.3226600 * 2.0586276 * 3.2284930 + 5 N 2.3884228 * 3.2284930 2.0586276 * + 6 N 0.0000000 3.2284930 2.0586276 * + 7 H 3.2284930 0.0000000 4.6763485 + 8 H 2.0586276 * 4.6763485 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + N + + 13 S 45 9046.0000000 0.000699617413 + 13 S 46 1357.0000000 0.005386054630 + 13 S 47 309.3000000 0.027391021189 + 13 S 48 87.7300000 0.103150591982 + 13 S 49 28.5600000 0.278570663317 + 13 S 50 10.2100000 0.448294849454 + 13 S 51 3.8380000 0.278085928395 + 13 S 52 0.7466000 0.015431561233 + + 14 S 53 9046.0000000 -0.000304990096 + 14 S 54 1357.0000000 -0.002408026379 + 14 S 55 309.3000000 -0.011944448725 + 14 S 56 87.7300000 -0.048925992909 + 14 S 57 28.5600000 -0.134472724725 + 14 S 58 10.2100000 -0.315112577700 + 14 S 59 3.8380000 -0.242857832550 + 14 S 60 0.7466000 1.094382206854 + + 15 S 61 0.2248000 1.000000000000 + + 16 P 62 13.5500000 0.058905676772 + 16 P 63 2.9170000 0.320461106714 + 16 P 64 0.7973000 0.753042061792 + + 17 P 65 0.2185000 1.000000000000 + + 18 D 66 0.8170000 1.000000000000 + + N + + 19 S 67 9046.0000000 0.000699617413 + 19 S 68 1357.0000000 0.005386054630 + 19 S 69 309.3000000 0.027391021189 + 19 S 70 87.7300000 0.103150591982 + 19 S 71 28.5600000 0.278570663317 + 19 S 72 10.2100000 0.448294849454 + 19 S 73 3.8380000 0.278085928395 + 19 S 74 0.7466000 0.015431561233 + + 20 S 75 9046.0000000 -0.000304990096 + 20 S 76 1357.0000000 -0.002408026379 + 20 S 77 309.3000000 -0.011944448725 + 20 S 78 87.7300000 -0.048925992909 + 20 S 79 28.5600000 -0.134472724725 + 20 S 80 10.2100000 -0.315112577700 + 20 S 81 3.8380000 -0.242857832550 + 20 S 82 0.7466000 1.094382206854 + + 21 S 83 0.2248000 1.000000000000 + + 22 P 84 13.5500000 0.058905676772 + 22 P 85 2.9170000 0.320461106714 + 22 P 86 0.7973000 0.753042061792 + + 23 P 87 0.2185000 1.000000000000 + + 24 D 88 0.8170000 1.000000000000 + + N + + 25 S 89 9046.0000000 0.000699617413 + 25 S 90 1357.0000000 0.005386054630 + 25 S 91 309.3000000 0.027391021189 + 25 S 92 87.7300000 0.103150591982 + 25 S 93 28.5600000 0.278570663317 + 25 S 94 10.2100000 0.448294849454 + 25 S 95 3.8380000 0.278085928395 + 25 S 96 0.7466000 0.015431561233 + + 26 S 97 9046.0000000 -0.000304990096 + 26 S 98 1357.0000000 -0.002408026379 + 26 S 99 309.3000000 -0.011944448725 + 26 S 100 87.7300000 -0.048925992909 + 26 S 101 28.5600000 -0.134472724725 + 26 S 102 10.2100000 -0.315112577700 + 26 S 103 3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 42 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 8 + THE NUCLEAR REPULSION ENERGY IS 212.8576898970 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 100 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 94 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 82984 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 100 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 94 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5050 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1851 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2692 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3736 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7104 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12101 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13644 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6929 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1216 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11513 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 285 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13147 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11363 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 6902 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5189 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 5657 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9462 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 825 + II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC = 9090 + II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC = 8060 + II,JST,KST,LST = 27 1 1 1 NREC = 63 INTLOC =13210 + II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC = 7589 + II,JST,KST,LST = 29 1 1 1 NREC = 82 INTLOC = 6547 + II,JST,KST,LST = 30 1 1 1 NREC = 98 INTLOC = 6711 + II,JST,KST,LST = 31 1 1 1 NREC = 136 INTLOC = 9182 + II,JST,KST,LST = 32 1 1 1 NREC = 144 INTLOC = 1242 + II,JST,KST,LST = 33 1 1 1 NREC = 152 INTLOC = 5225 + II,JST,KST,LST = 34 1 1 1 NREC = 161 INTLOC = 1218 + II,JST,KST,LST = 35 1 1 1 NREC = 186 INTLOC =12600 + II,JST,KST,LST = 36 1 1 1 NREC = 215 INTLOC =12745 + II,JST,KST,LST = 37 1 1 1 NREC = 282 INTLOC = 6915 + II,JST,KST,LST = 38 1 1 1 NREC = 295 INTLOC = 8524 + II,JST,KST,LST = 39 1 1 1 NREC = 309 INTLOC = 9944 + II,JST,KST,LST = 40 1 1 1 NREC = 347 INTLOC = 363 + II,JST,KST,LST = 41 1 1 1 NREC = 361 INTLOC = 9465 + II,JST,KST,LST = 42 1 1 1 NREC = 378 INTLOC = 43 + SCHWARZ INEQUALITY TEST SKIPPED 9892 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6270027 + 419 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 1.76 TOTAL CPU TIME = 1.8 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.81% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 212.8576898970 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1533 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 107532 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -293.6800694852 -293.6800694852 0.159634232 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -294.5429454458 -0.8628759606 0.101419997 0.067635214 0.000000000 0.000000000 + 3 2 0 -294.6040871022 -0.0611416563 0.030828460 0.029784868 0.000000000 0.000000000 + 4 3 0 -294.6152571606 -0.0111700584 0.005866631 0.005291061 0.000000000 0.000000000 + 5 4 0 -294.6156869417 -0.0004297811 0.001828647 0.001869257 0.000000000 0.000000000 + 6 5 0 -294.6157403166 -0.0000533749 0.000438938 0.000386944 0.000000000 0.000000000 + 7 6 0 -294.6157429130 -0.0000025964 0.000156183 0.000075575 0.000000000 0.000000000 + 8 7 0 -294.6157430852 -0.0000001722 0.000043443 0.000018248 0.000000000 0.000000000 + 9 8 0 -294.6157430943 -0.0000000092 0.000011104 0.000003999 0.000000000 0.000000000 + 10 9 0 -294.6157430948 -0.0000000005 0.000002028 0.000001319 0.000000000 0.000000000 + 11 10 0 -294.6157430948 -0.0000000000 0.000000399 0.000000245 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0.000000 -0.252694 0.056862 + 93 H 7 X 0.000000 0.000000 0.506964 0.000000 0.000000 + 94 H 7 Y 0.168533 0.000000 0.000000 0.000000 0.000000 + 95 H 7 Z 0.000000 0.000000 0.000000 0.857869 -0.712185 + 96 H 8 S 0.000000 0.000000 0.000000 -1.130424 -0.768625 + 97 H 8 S 0.000000 0.000000 0.000000 -0.252694 -0.056862 + 98 H 8 X 0.000000 0.000000 0.506964 0.000000 0.000000 + 99 H 8 Y -0.168533 0.000000 0.000000 0.000000 0.000000 + 100 H 8 Z 0.000000 0.000000 0.000000 -0.857869 -0.712185 + + 91 92 93 94 + 3.2019 3.2214 3.4310 3.7651 + A A A A + 1 C 1 S -0.168200 0.000000 0.000000 0.026634 + 2 C 1 S -0.376029 0.000000 0.000000 0.131496 + 3 C 1 S -0.252873 0.000000 0.000000 1.142214 + 4 C 1 X 0.000000 -0.681491 0.155496 0.000000 + 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 + 6 C 1 Z 0.417945 0.000000 0.000000 -0.342061 + 7 C 1 X 0.000000 -1.129705 0.466925 0.000000 + 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 + 9 C 1 Z -0.406206 0.000000 0.000000 -0.944187 + 10 C 1 XX -0.229393 0.000000 0.000000 1.016305 + 11 C 1 YY -0.019443 0.000000 0.000000 -0.190875 + 12 C 1 ZZ 0.248836 0.000000 0.000000 -0.825430 + 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 + 14 C 1 XZ 0.000000 -0.074852 -0.645843 0.000000 + 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 + 16 C 2 S 0.168200 0.000000 0.000000 -0.026634 + 17 C 2 S 0.376029 0.000000 0.000000 -0.131496 + 18 C 2 S 0.252873 0.000000 0.000000 -1.142214 + 19 C 2 X 0.000000 0.681491 -0.155496 0.000000 + 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 + 21 C 2 Z 0.417945 0.000000 0.000000 -0.342061 + 22 C 2 X 0.000000 1.129705 -0.466925 0.000000 + 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 + 24 C 2 Z -0.406206 0.000000 0.000000 -0.944187 + 25 C 2 XX 0.229393 0.000000 0.000000 -1.016305 + 26 C 2 YY 0.019443 0.000000 0.000000 0.190875 + 27 C 2 ZZ -0.248836 0.000000 0.000000 0.825430 + 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 + 29 C 2 XZ 0.000000 -0.074852 -0.645843 0.000000 + 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 + 31 N 3 S 0.067775 -0.132555 -0.168586 0.056688 + 32 N 3 S 0.063034 -0.257147 -0.258364 0.021818 + 33 N 3 S -1.577235 0.527542 1.524522 -1.814924 + 34 N 3 X 0.022063 0.044554 0.167920 0.116965 + 35 N 3 Y 0.000000 0.000000 0.000000 0.000000 + 36 N 3 Z 0.291513 -0.017005 -0.338199 0.005794 + 37 N 3 X -0.296094 -0.476710 0.196353 0.309371 + 38 N 3 Y 0.000000 0.000000 0.000000 0.000000 + 39 N 3 Z 1.414719 0.977542 -1.286687 0.331737 + 40 N 3 XX 0.518877 0.242501 -0.531898 0.212299 + 41 N 3 YY 0.166700 -0.140407 -0.317283 0.295865 + 42 N 3 ZZ -0.685577 -0.102094 0.849181 -0.508163 + 43 N 3 XY 0.000000 0.000000 0.000000 0.000000 + 44 N 3 XZ -0.368202 -0.650032 -0.014489 0.705388 + 45 N 3 YZ 0.000000 0.000000 0.000000 0.000000 + 46 N 4 S 0.067775 0.132555 0.168586 0.056688 + 47 N 4 S 0.063034 0.257147 0.258364 0.021818 + 48 N 4 S -1.577235 -0.527542 -1.524522 -1.814924 + 49 N 4 X -0.022063 0.044554 0.167920 -0.116965 + 50 N 4 Y 0.000000 0.000000 0.000000 0.000000 + 51 N 4 Z 0.291513 0.017005 0.338199 0.005794 + 52 N 4 X 0.296094 -0.476710 0.196353 -0.309371 + 53 N 4 Y 0.000000 0.000000 0.000000 0.000000 + 54 N 4 Z 1.414719 -0.977542 1.286687 0.331737 + 55 N 4 XX 0.518877 -0.242501 0.531898 0.212299 + 56 N 4 YY 0.166700 0.140407 0.317283 0.295865 + 57 N 4 ZZ -0.685577 0.102094 -0.849181 -0.508163 + 58 N 4 XY 0.000000 0.000000 0.000000 0.000000 + 59 N 4 XZ 0.368202 -0.650032 -0.014489 -0.705388 + 60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 + 61 N 5 S -0.067775 0.132555 0.168586 -0.056688 + 62 N 5 S -0.063034 0.257147 0.258364 -0.021818 + 63 N 5 S 1.577235 -0.527542 -1.524522 1.814924 + 64 N 5 X -0.022063 -0.044554 -0.167920 -0.116965 + 65 N 5 Y 0.000000 0.000000 0.000000 0.000000 + 66 N 5 Z 0.291513 -0.017005 -0.338199 0.005794 + 67 N 5 X 0.296094 0.476710 -0.196353 -0.309371 + 68 N 5 Y 0.000000 0.000000 0.000000 0.000000 + 69 N 5 Z 1.414719 0.977542 -1.286687 0.331737 + 70 N 5 XX -0.518877 -0.242501 0.531898 -0.212299 + 71 N 5 YY -0.166700 0.140407 0.317283 -0.295865 + 72 N 5 ZZ 0.685577 0.102094 -0.849181 0.508163 + 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 + 74 N 5 XZ -0.368202 -0.650032 -0.014489 0.705388 + 75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 + 76 N 6 S -0.067775 -0.132555 -0.168586 -0.056688 + 77 N 6 S -0.063034 -0.257147 -0.258364 -0.021818 + 78 N 6 S 1.577235 0.527542 1.524522 1.814924 + 79 N 6 X 0.022063 -0.044554 -0.167920 0.116965 + 80 N 6 Y 0.000000 0.000000 0.000000 0.000000 + 81 N 6 Z 0.291513 0.017005 0.338199 0.005794 + 82 N 6 X -0.296094 0.476710 -0.196353 0.309371 + 83 N 6 Y 0.000000 0.000000 0.000000 0.000000 + 84 N 6 Z 1.414719 -0.977542 1.286687 0.331737 + 85 N 6 XX -0.518877 0.242501 -0.531898 -0.212299 + 86 N 6 YY -0.166700 -0.140407 -0.317283 -0.295865 + 87 N 6 ZZ 0.685577 -0.102094 0.849181 0.508163 + 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 + 89 N 6 XZ 0.368202 -0.650032 -0.014489 -0.705388 + 90 N 6 YZ 0.000000 0.000000 0.000000 0.000000 + 91 H 7 S -0.176177 0.000000 0.000000 0.601887 + 92 H 7 S 0.033222 0.000000 0.000000 0.237514 + 93 H 7 X 0.000000 0.208224 0.343929 0.000000 + 94 H 7 Y 0.000000 0.000000 0.000000 0.000000 + 95 H 7 Z 0.273870 0.000000 0.000000 -0.289250 + 96 H 8 S 0.176177 0.000000 0.000000 -0.601887 + 97 H 8 S -0.033222 0.000000 0.000000 -0.237514 + 98 H 8 X 0.000000 -0.208224 -0.343929 0.000000 + 99 H 8 Y 0.000000 0.000000 0.000000 0.000000 + 100 H 8 Z 0.273870 0.000000 0.000000 -0.289250 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.15 TOTAL CPU TIME = 2.9 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 94.23% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00357 1.87212 + 2 C 1 S 0.69386 0.49894 + 3 C 1 S 0.31939 0.27210 + 4 C 1 X 0.71086 0.63532 + 5 C 1 Y 0.51841 0.47188 + 6 C 1 Z 0.74891 0.66747 + 7 C 1 X 0.06432 0.27391 + 8 C 1 Y 0.37975 0.41107 + 9 C 1 Z 0.17843 0.32761 + 10 C 1 XX 0.03638 0.22657 + 11 C 1 YY 0.02501 0.08322 + 12 C 1 ZZ 0.01928 0.20715 + 13 C 1 XY 0.04106 0.04264 + 14 C 1 XZ 0.00895 0.08655 + 15 C 1 YZ 0.00000 0.01331 + 16 C 2 S 2.00357 1.87212 + 17 C 2 S 0.69386 0.49894 + 18 C 2 S 0.31939 0.27210 + 19 C 2 X 0.71086 0.63532 + 20 C 2 Y 0.51841 0.47188 + 21 C 2 Z 0.74891 0.66747 + 22 C 2 X 0.06432 0.27391 + 23 C 2 Y 0.37975 0.41107 + 24 C 2 Z 0.17843 0.32761 + 25 C 2 XX 0.03638 0.22657 + 26 C 2 YY 0.02501 0.08322 + 27 C 2 ZZ 0.01928 0.20715 + 28 C 2 XY 0.04106 0.04264 + 29 C 2 XZ 0.00895 0.08655 + 30 C 2 YZ 0.00000 0.01331 + 31 N 3 S 2.00329 1.89829 + 32 N 3 S 0.80720 0.59132 + 33 N 3 S 0.79819 0.40889 + 34 N 3 X 0.93105 0.86920 + 35 N 3 Y 0.54996 0.50326 + 36 N 3 Z 0.74865 0.68636 + 37 N 3 X 0.51506 0.54944 + 38 N 3 Y 0.46709 0.49282 + 39 N 3 Z 0.28502 0.39967 + 40 N 3 XX 0.02129 0.18317 + 41 N 3 YY 0.00882 0.15392 + 42 N 3 ZZ 0.00785 0.20113 + 43 N 3 XY 0.01511 0.00995 + 44 N 3 XZ 0.00953 0.03613 + 45 N 3 YZ 0.00000 0.01685 + 46 N 4 S 2.00329 1.89829 + 47 N 4 S 0.80720 0.59132 + 48 N 4 S 0.79819 0.40889 + 49 N 4 X 0.93105 0.86920 + 50 N 4 Y 0.54996 0.50326 + 51 N 4 Z 0.74865 0.68636 + 52 N 4 X 0.51506 0.54944 + 53 N 4 Y 0.46709 0.49282 + 54 N 4 Z 0.28502 0.39967 + 55 N 4 XX 0.02129 0.18317 + 56 N 4 YY 0.00882 0.15392 + 57 N 4 ZZ 0.00785 0.20113 + 58 N 4 XY 0.01511 0.00995 + 59 N 4 XZ 0.00953 0.03613 + 60 N 4 YZ 0.00000 0.01685 + 61 N 5 S 2.00329 1.89829 + 62 N 5 S 0.80720 0.59132 + 63 N 5 S 0.79819 0.40889 + 64 N 5 X 0.93105 0.86920 + 65 N 5 Y 0.54996 0.50326 + 66 N 5 Z 0.74865 0.68636 + 67 N 5 X 0.51506 0.54944 + 68 N 5 Y 0.46709 0.49282 + 69 N 5 Z 0.28502 0.39967 + 70 N 5 XX 0.02129 0.18317 + 71 N 5 YY 0.00882 0.15392 + 72 N 5 ZZ 0.00785 0.20113 + 73 N 5 XY 0.01511 0.00995 + 74 N 5 XZ 0.00953 0.03613 + 75 N 5 YZ 0.00000 0.01685 + 76 N 6 S 2.00329 1.89829 + 77 N 6 S 0.80720 0.59132 + 78 N 6 S 0.79819 0.40889 + 79 N 6 X 0.93105 0.86920 + 80 N 6 Y 0.54996 0.50326 + 81 N 6 Z 0.74865 0.68636 + 82 N 6 X 0.51506 0.54944 + 83 N 6 Y 0.46709 0.49282 + 84 N 6 Z 0.28502 0.39967 + 85 N 6 XX 0.02129 0.18317 + 86 N 6 YY 0.00882 0.15392 + 87 N 6 ZZ 0.00785 0.20113 + 88 N 6 XY 0.01511 0.00995 + 89 N 6 XZ 0.00953 0.03613 + 90 N 6 YZ 0.00000 0.01685 + 91 H 7 S 0.75790 0.60662 + 92 H 7 S 0.12568 0.23007 + 93 H 7 X 0.00256 0.00947 + 94 H 7 Y 0.00477 0.01533 + 95 H 7 Z 0.02474 0.04782 + 96 H 8 S 0.75790 0.60662 + 97 H 8 S 0.12568 0.23007 + 98 H 8 X 0.00256 0.00947 + 99 H 8 Y 0.00477 0.01533 + 100 H 8 Z 0.02474 0.04782 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.4691822 + 2 -0.0234854 4.4691822 + 3 0.5215605 -0.0825745 6.4615786 + 4 0.5215605 -0.0825745 -0.0487364 6.4615786 + 5 -0.0825745 0.5215605 0.3492633 -0.0111875 6.4615786 + 6 -0.0825745 0.5215605 -0.0111875 0.3492633 -0.0487364 + 7 0.4251086 -0.0006020 -0.0248273 -0.0248273 0.0030085 + 8 -0.0006020 0.4251086 0.0030085 0.0030085 -0.0248273 + + 6 7 8 + + 6 6.4615786 + 7 0.0030085 0.5347645 + 8 -0.0248273 0.0000212 0.5347645 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.748175 0.251825 6.089844 -0.089844 + 2 C 5.748175 0.251825 6.089844 -0.089844 + 3 N 7.168085 -0.168085 7.000420 -0.000420 + 4 N 7.168085 -0.168085 7.000420 -0.000420 + 5 N 7.168085 -0.168085 7.000420 -0.000420 + 6 N 7.168085 -0.168085 7.000420 -0.000420 + 7 H 0.915655 0.084345 0.909316 0.090684 + 8 H 0.915655 0.084345 0.909316 0.090684 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75 + 2 C 3.02 2.60 0.13 0.00 0.00 0.00 0.00 5.75 + 3 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 4 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 5 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 6 N 3.61 3.50 0.06 0.00 0.00 0.00 0.00 7.17 + 7 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92 + 8 H 0.88 0.03 0.00 0.00 0.00 0.00 0.00 0.92 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.521 0.090 1 3 1.336 1.475 1 4 1.336 1.475 + 1 7 1.078 0.981 2 5 1.336 1.475 2 6 1.336 1.475 + 2 8 1.078 0.981 3 5 1.323 1.374 3 6 2.730 0.098 + 4 5 2.730 0.098 4 6 1.323 1.374 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.023 4.023 0.000 + 2 C 4.023 4.023 0.000 + 3 N 2.958 2.958 0.000 + 4 N 2.958 2.958 -0.000 + 5 N 2.958 2.958 0.000 + 6 N 2.958 2.958 -0.000 + 7 H 0.993 0.993 0.000 + 8 H 0.993 0.993 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 93.65% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 94 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF ATOMIC ORBITALS = 100 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -348.3440363550 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 44550202 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 44550202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 22330202 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 44 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 1.73 SECONDS. + PASS # 2 TOOK 2.15 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 992829 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.97 TOTAL CPU TIME = 6.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 96.38% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 28817258 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6254272 WORDS. + 992829 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1138 [IJ|KL] TYPE, 17928 [AJ|KL] TYPE, + 43316 [AB|IJ] TYPE, 79278 [IA|BJ] TYPE, + 382425 [AB|CI] TYPE, 468744 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.89 TOTAL CPU TIME = 7.8 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.66% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 11326211 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8721267309 CONV.: 2.5496E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8982635395 CONV.: -1.2789E-02 + ITER: 3 CCSD CORR. ENERGY: -0.8980133318 CONV.: -3.7722E-03 + ITER: 4 CCSD CORR. ENERGY: -0.9006026536 CONV.: 2.1932E-02 + ITER: 5 CCSD CORR. ENERGY: -0.9007426788 CONV.: 2.1572E-02 + ITER: 6 CCSD CORR. ENERGY: -0.9024340464 CONV.: 1.7113E-02 + ITER: 7 CCSD CORR. ENERGY: -0.9081073167 CONV.: 2.3001E-03 + ITER: 8 CCSD CORR. ENERGY: -0.9091200458 CONV.: 4.2159E-04 + ITER: 9 CCSD CORR. ENERGY: -0.9090880531 CONV.: 1.1930E-04 + ITER: 10 CCSD CORR. ENERGY: -0.9091035703 CONV.: 7.1688E-05 + ITER: 11 CCSD CORR. ENERGY: -0.9090995278 CONV.: 1.7840E-05 + ITER: 12 CCSD CORR. ENERGY: -0.9091015101 CONV.: -4.5364E-06 + ITER: 13 CCSD CORR. ENERGY: -0.9091009280 CONV.: 2.1757E-06 + ITER: 14 CCSD CORR. ENERGY: -0.9091009680 CONV.: -6.4572E-07 + ITER: 15 CCSD CORR. ENERGY: -0.9091008842 CONV.: 3.1665E-07 + ITER: 16 CCSD CORR. ENERGY: -0.9091009136 CONV.: -1.0511E-07 + ITER: 17 CCSD CORR. ENERGY: -0.9091009217 CONV.: 4.4808E-08 + ITER: 18 CCSD CORR. ENERGY: -0.9091009252 CONV.: 4.4808E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8959229380 + CCSD CORRELATION ENERGY: -0.9091009252 + + T1 DIAGNOSTIC = 0.01224811 + NORM OF THE T1 VECTOR= 0.06708568 + NORM OF THE T2 VECTOR= 0.52012465 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS 0.027516 FOR I= 19 -> A= 45 + T1 AMPLITUDE IS -0.019864 FOR I= 20 -> A= 34 + T1 AMPLITUDE IS 0.017489 FOR I= 21 -> A= 32 + T1 AMPLITUDE IS -0.016810 FOR I= 16 -> A= 29 + T1 AMPLITUDE IS -0.015043 FOR I= 20 -> A= 53 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.099768 FOR I,J= 19 19 -> A,B= 22 22 + T2 AMPLITUDE IS -0.083737 FOR I,J= 20 20 -> A,B= 23 23 + T2 AMPLITUDE IS -0.061527 FOR I,J= 20 19 -> A,B= 22 23 + T2 AMPLITUDE IS -0.049201 FOR I,J= 20 20 -> A,B= 22 22 + T2 AMPLITUDE IS 0.046916 FOR I,J= 15 19 -> A,B= 22 26 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 42.48 TOTAL CPU TIME = 50.3 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 99.04% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -294.6157430948 + MBPT(2) ENERGY: -295.5116660328 CORR.E= -0.8959229380 + CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 7424392 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13259647 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7670767 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7917142 WORDS. + MEMORY USAGE BY WDEX: 7424392 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY INTQUAT2: 9822442 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY BAR3: 2670705 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY DENR3: 1657607 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY DENCI3: 1651965 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY EXTIB: 3598170 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 15827343 NEEDED, 39999912 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.033305635 + 2 0.006727193 + 3 0.002168812 + 4 0.000719227 + 5 0.000262176 + 6 0.000140444 + 7 0.000043097 + 8 0.000011992 + 9 0.000003788 + 10 0.000001878 + 11 0.000000546 + 12 0.000000179 + 13 0.000000076 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0936103175 FOR I,J -> A,B = 13 13 16 16 + LA2= -0.0581437165 FOR I,J -> A,B = 14 13 16 17 + LA2= -0.0581437165 FOR I,J -> A,B = 13 14 17 16 + LA2= -0.0795621846 FOR I,J -> A,B = 14 14 17 17 + MEMORY USAGE BY DAVPR: 11026797 NEEDED, 39999912 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 5282301 NEEDED, 39999912 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9824 1.9800 1.9768 1.9706 1.9675 1.9561 1.9699 1.9616 1.9441 1.9613 + 1.9580 1.9515 1.9118 1.9124 1.9509 0.0922 0.0692 0.0183 0.0215 0.0470 + 0.0349 0.0326 0.0262 0.0360 0.0282 0.0002 0.0079 0.0069 0.0072 0.0133 + 0.0096 0.0064 0.0093 0.0204 0.0105 0.0130 0.0001 0.0002 0.0063 0.0061 + 0.0010 0.0032 0.0063 0.0027 0.0059 0.0066 0.0006 0.0075 0.0042 0.0022 + 0.0003 0.0057 0.0006 0.0017 0.0002 0.0031 0.0051 0.0028 0.0057 0.0002 + 0.0057 0.0030 0.0011 0.0007 0.0007 0.0046 0.0025 0.0017 0.0032 0.0015 + 0.0020 0.0013 0.0012 0.0018 0.0025 0.0014 0.0004 0.0005 0.0012 0.0029 + 0.0009 0.0003 0.0005 0.0001 0.0013 0.0011 0.0117 0.0008 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.35 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.65 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.000000 0.000017 0.000000 0.000249 0.708461 + 2 C 1 S 0.000000 -0.000102 0.000000 0.000293 0.002867 + 3 C 1 S 0.000000 0.003461 0.000000 0.003230 -0.000683 + 4 C 1 X -0.000089 0.000000 -0.000050 0.000000 0.000000 + 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 C 1 Z 0.000000 0.000133 0.000000 -0.000116 -0.000473 + 7 C 1 X 0.001564 0.000000 -0.001488 0.000000 0.000000 + 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 C 1 Z 0.000000 -0.002436 0.000000 -0.002062 -0.001527 + 10 C 1 XX 0.000000 -0.000400 0.000000 -0.000411 0.000561 + 11 C 1 YY 0.000000 -0.000025 0.000000 0.000313 -0.000673 + 12 C 1 ZZ 0.000000 0.000425 0.000000 0.000098 0.000112 + 13 C 1 XY 0.000000 0.000000 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95 H 7 Z 0.000000 0.490153 0.934672 -0.749965 + 96 H 8 S 0.000000 0.565828 -0.698965 -0.281305 + 97 H 8 S 0.000000 2.752291 -2.021961 -0.409990 + 98 H 8 X -0.403452 0.000000 0.000000 -0.000000 + 99 H 8 Y -0.000000 -0.000000 -0.000000 0.000000 + 100 H 8 Z 0.000000 0.490153 -0.934672 -0.749965 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 28.00 TOTAL CPU TIME = 78.3 ( 1.3 MIN) + TOTAL WALL CLOCK TIME= 79.1 SECONDS, CPU UTILIZATION IS 98.99% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 14706142 + MEMORY REQUIRED FOR XINTRIPL= 14460862 + MEMORY REQUIRED FOR XINTRIH= 9363637 + MEMORY REQUIRED FOR DEN12CR= 2400240 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 25617552 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -295.5248440201 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.036730, TOTAL E= -295.5615743352 + GROUND STATE CR-CC(2,3),B CORRECTION -0.034456, TOTAL E= -295.5592999090 + GROUND STATE CR-CC(2,3),C CORRECTION -0.042253, TOTAL E= -295.5670969035 + GROUND STATE CR-CC(2,3),D CORRECTION -0.042203, TOTAL E= -295.5670472404 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.025047, TOTAL E= -295.5498910051 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.023417, TOTAL E= -295.5482613111 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.029002, TOTAL E= -295.5538456981 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.028966, TOTAL E= -295.5538102275 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.026444, TOTAL E= -295.5512884622 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.024811, TOTAL E= -295.5496554569 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.030407, TOTAL E= -295.5552511804 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.030372, TOTAL E= -295.5552156373 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -295.5248440201 CORR.E= -0.9091009252 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -295.5615743352 CORR.E= -0.9458312403 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -295.5670472404 CORR.E= -0.9513041455 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 88.3 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 88.28 TOTAL CPU TIME = 166.6 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 167.4 SECONDS, CPU UTILIZATION IS 99.47% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00357 1.87230 + 2 C 1 S 0.70572 0.50645 + 3 C 1 S 0.32880 0.27229 + 4 C 1 X 0.71526 0.63700 + 5 C 1 Y 0.54734 0.49636 + 6 C 1 Z 0.75129 0.66595 + 7 C 1 X 0.10890 0.28195 + 8 C 1 Y 0.35665 0.38669 + 9 C 1 Z 0.17433 0.32542 + 10 C 1 XX 0.04003 0.22471 + 11 C 1 YY 0.02836 0.08983 + 12 C 1 ZZ 0.02192 0.20746 + 13 C 1 XY 0.04039 0.04526 + 14 C 1 XZ 0.01213 0.08793 + 15 C 1 YZ 0.00000 0.01635 + 16 C 2 S 2.00357 1.87230 + 17 C 2 S 0.70572 0.50645 + 18 C 2 S 0.32880 0.27229 + 19 C 2 X 0.71526 0.63700 + 20 C 2 Y 0.54734 0.49636 + 21 C 2 Z 0.75129 0.66595 + 22 C 2 X 0.10890 0.28195 + 23 C 2 Y 0.35665 0.38669 + 24 C 2 Z 0.17433 0.32542 + 25 C 2 XX 0.04003 0.22471 + 26 C 2 YY 0.02836 0.08983 + 27 C 2 ZZ 0.02192 0.20746 + 28 C 2 XY 0.04039 0.04526 + 29 C 2 XZ 0.01213 0.08793 + 30 C 2 YZ 0.00000 0.01635 + 31 N 3 S 2.00329 1.89856 + 32 N 3 S 0.81726 0.59660 + 33 N 3 S 0.76140 0.40536 + 34 N 3 X 0.91163 0.85004 + 35 N 3 Y 0.58966 0.53886 + 36 N 3 Z 0.74825 0.68379 + 37 N 3 X 0.50799 0.54571 + 38 N 3 Y 0.42631 0.45841 + 39 N 3 Z 0.27360 0.39292 + 40 N 3 XX 0.02319 0.18191 + 41 N 3 YY 0.01221 0.15860 + 42 N 3 ZZ 0.01152 0.19930 + 43 N 3 XY 0.01927 0.01407 + 44 N 3 XZ 0.01272 0.04120 + 45 N 3 YZ 0.00000 0.02007 + 46 N 4 S 2.00329 1.89856 + 47 N 4 S 0.81726 0.59660 + 48 N 4 S 0.76140 0.40536 + 49 N 4 X 0.91163 0.85004 + 50 N 4 Y 0.58966 0.53886 + 51 N 4 Z 0.74825 0.68379 + 52 N 4 X 0.50799 0.54571 + 53 N 4 Y 0.42631 0.45841 + 54 N 4 Z 0.27360 0.39292 + 55 N 4 XX 0.02319 0.18191 + 56 N 4 YY 0.01221 0.15860 + 57 N 4 ZZ 0.01152 0.19930 + 58 N 4 XY 0.01927 0.01407 + 59 N 4 XZ 0.01272 0.04120 + 60 N 4 YZ 0.00000 0.02007 + 61 N 5 S 2.00329 1.89856 + 62 N 5 S 0.81726 0.59660 + 63 N 5 S 0.76140 0.40536 + 64 N 5 X 0.91163 0.85004 + 65 N 5 Y 0.58966 0.53886 + 66 N 5 Z 0.74825 0.68379 + 67 N 5 X 0.50799 0.54571 + 68 N 5 Y 0.42631 0.45841 + 69 N 5 Z 0.27360 0.39292 + 70 N 5 XX 0.02319 0.18191 + 71 N 5 YY 0.01221 0.15860 + 72 N 5 ZZ 0.01152 0.19930 + 73 N 5 XY 0.01927 0.01407 + 74 N 5 XZ 0.01272 0.04120 + 75 N 5 YZ 0.00000 0.02007 + 76 N 6 S 2.00329 1.89856 + 77 N 6 S 0.81726 0.59660 + 78 N 6 S 0.76140 0.40536 + 79 N 6 X 0.91163 0.85004 + 80 N 6 Y 0.58966 0.53886 + 81 N 6 Z 0.74825 0.68379 + 82 N 6 X 0.50799 0.54571 + 83 N 6 Y 0.42631 0.45841 + 84 N 6 Z 0.27360 0.39292 + 85 N 6 XX 0.02319 0.18191 + 86 N 6 YY 0.01221 0.15860 + 87 N 6 ZZ 0.01152 0.19930 + 88 N 6 XY 0.01927 0.01407 + 89 N 6 XZ 0.01272 0.04120 + 90 N 6 YZ 0.00000 0.02007 + 91 H 7 S 0.75144 0.59989 + 92 H 7 S 0.14440 0.23457 + 93 H 7 X 0.00419 0.01223 + 94 H 7 Y 0.00651 0.01747 + 95 H 7 Z 0.02221 0.04911 + 96 H 8 S 0.75144 0.59989 + 97 H 8 S 0.14440 0.23457 + 98 H 8 X 0.00419 0.01223 + 99 H 8 Y 0.00651 0.01747 + 100 H 8 Z 0.02221 0.04911 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6628623 + 2 -0.0245659 4.6628623 + 3 0.4865841 -0.0808038 6.5010708 + 4 0.4865841 -0.0808038 -0.0497679 6.5010708 + 5 -0.0808038 0.4865841 0.2967491 -0.0151874 6.5010708 + 6 -0.0808038 0.4865841 -0.0151874 0.2967491 -0.0497679 + 7 0.3856363 -0.0008062 -0.0242396 -0.0242396 0.0038742 + 8 -0.0008062 0.3856363 0.0038742 0.0038742 -0.0242396 + + 6 7 8 + + 6 6.5010708 + 7 0.0038742 0.5846347 + 8 -0.0242396 0.0000197 0.5846347 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.834687 0.165313 6.115922 -0.115922 + 2 C 5.834687 0.165313 6.115922 -0.115922 + 3 N 7.118280 -0.118280 6.985403 0.014597 + 4 N 7.118280 -0.118280 6.985403 0.014597 + 5 N 7.118280 -0.118280 6.985403 0.014597 + 6 N 7.118280 -0.118280 6.985403 0.014597 + 7 H 0.928754 0.071246 0.913273 0.086727 + 8 H 0.928754 0.071246 0.913273 0.086727 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.04 2.65 0.14 0.00 0.00 0.00 0.00 5.83 + 2 C 3.04 2.65 0.14 0.00 0.00 0.00 0.00 5.83 + 3 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 + 4 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 + 5 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 + 6 N 3.58 3.46 0.08 0.00 0.00 0.00 0.00 7.12 + 7 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + 8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.521 0.071 1 3 1.336 1.412 1 4 1.336 1.412 + 1 7 1.078 0.926 2 5 1.336 1.412 2 6 1.336 1.412 + 2 8 1.078 0.926 3 5 1.323 1.256 3 6 2.730 0.079 + 4 5 2.730 0.079 4 6 1.323 1.256 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.192 3.831 0.361 + 2 C 4.192 3.831 0.361 + 3 N 3.183 2.764 0.420 + 4 N 3.183 2.764 0.420 + 5 N 3.183 2.764 0.420 + 6 N 3.183 2.764 0.420 + 7 H 1.007 0.946 0.062 + 8 H 1.007 0.946 0.062 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 166.6 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 167.5 SECONDS, CPU UTILIZATION IS 99.47% + 28817346 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:42:22 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 158.329 + 8.263 = 166.592 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-8.local were: +-rw-rw-r-- 1 scemama scemama 534306 Jul 26 16:42 /state/partition1/1174841/tetrazine.dat +-rw-rw-r-- 1 scemama scemama 912 Jul 26 16:39 /state/partition1/1174841/tetrazine.F05 +-rw-rw-r-- 1 scemama scemama 75426704 Jul 26 16:39 /state/partition1/1174841/tetrazine.F08 +-rw-rw-r-- 1 scemama scemama 12092408 Jul 26 16:39 /state/partition1/1174841/tetrazine.F09 +-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:42 /state/partition1/1174841/tetrazine.F10 +-rw-rw-r-- 1 scemama scemama 2849792 Jul 26 16:40 /state/partition1/1174841/tetrazine.F70 +-rw-rw-r-- 1 scemama scemama 96009600 Jul 26 16:40 /state/partition1/1174841/tetrazine.F71 +-rw-rw-r-- 1 scemama scemama 697118464 Jul 26 16:39 /state/partition1/1174841/tetrazine.F72 +-rw-rw-r-- 1 scemama scemama 61320 Jul 26 16:40 /state/partition1/1174841/tetrazine.F73 +-rw-rw-r-- 1 scemama scemama 134290800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174841/tetrazine.F75 +-rw-rw-r-- 1 scemama scemama 9855000 Jul 26 16:41 /state/partition1/1174841/tetrazine.F76 +-rw-rw-r-- 1 scemama scemama 233410200 Jul 26 16:41 /state/partition1/1174841/tetrazine.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F81 +-rw-rw-r-- 1 scemama scemama 9592200 Jul 26 16:40 /state/partition1/1174841/tetrazine.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F85 +-rw-rw-r-- 1 scemama scemama 227185928 Jul 26 16:40 /state/partition1/1174841/tetrazine.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F88 +-rw-rw-r-- 1 scemama scemama 9600960 Jul 26 16:40 /state/partition1/1174841/tetrazine.F89 +-rw-rw-r-- 1 scemama scemama 682112 Jul 26 16:40 /state/partition1/1174841/tetrazine.F90 +-rw-rw-r-- 1 scemama scemama 2557920 Jul 26 16:40 /state/partition1/1174841/tetrazine.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174841/tetrazine.F94 +-rw-rw-r-- 1 scemama scemama 43800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F95 +-rw-rw-r-- 1 scemama scemama 47961000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F96 +-rw-rw-r-- 1 scemama scemama 19201920 Jul 26 16:40 /state/partition1/1174841/tetrazine.F97 +-rw-rw-r-- 1 scemama scemama 43800 Jul 26 16:40 /state/partition1/1174841/tetrazine.F98 +-rw-rw-r-- 1 scemama scemama 47961000 Jul 26 16:40 /state/partition1/1174841/tetrazine.F99 diff --git a/output/CRCC23/thiophene.inp b/output/CRCC23/thiophene.inp new file mode 100644 index 0000000..75aa39e --- /dev/null +++ b/output/CRCC23/thiophene.inp @@ -0,0 +1,274 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 1.23479556 -0.05216852 +S 9 +1 6.665000E+03 6.920000E-04 +2 1.000000E+03 5.329000E-03 +3 2.280000E+02 2.707700E-02 +4 6.471000E+01 1.017180E-01 +5 2.106000E+01 2.747400E-01 +6 7.495000E+00 4.485640E-01 +7 2.797000E+00 2.850740E-01 +8 5.215000E-01 1.520400E-02 +9 1.596000E-01 -3.191000E-03 +S 9 +1 6.665000E+03 -1.460000E-04 +2 1.000000E+03 -1.154000E-03 +3 2.280000E+02 -5.725000E-03 +4 6.471000E+01 -2.331200E-02 +5 2.106000E+01 -6.395500E-02 +6 7.495000E+00 -1.499810E-01 +7 2.797000E+00 -1.272620E-01 +8 5.215000E-01 5.445290E-01 +9 1.596000E-01 5.804960E-01 +S 1 +1 1.596000E-01 1.000000E+00 +P 4 +1 9.439000E+00 3.810900E-02 +2 2.002000E+00 2.094800E-01 +3 5.456000E-01 5.085570E-01 +4 1.517000E-01 4.688420E-01 +P 1 +1 1.517000E-01 1.000000E+00 +D 1 +1 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+S 1 +1 1.220000E-01 1.000000E+00 +P 1 +1 7.270000E-01 1.0000000 + + $END diff --git a/output/CRCC23/thiophene.out b/output/CRCC23/thiophene.out new file mode 100644 index 0000000..79ff678 --- /dev/null +++ b/output/CRCC23/thiophene.out @@ -0,0 +1,5337 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-6.local +under operating system Linux at Mon Jul 26 16:40:00 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-6 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 261896396 61468 248508288 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174842 +GAMESS supplementary output files will be written to /state/partition1/1174842 +Copying input file thiophene.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x thiophene + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:40:00 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 1.23479556 -0.05216852 + INPUT CARD>S 9 + INPUT CARD>1 6.665000E+03 6.920000E-04 + INPUT CARD>2 1.000000E+03 5.329000E-03 + INPUT CARD>3 2.280000E+02 2.707700E-02 + INPUT CARD>4 6.471000E+01 1.017180E-01 + INPUT CARD>5 2.106000E+01 2.747400E-01 + INPUT CARD>6 7.495000E+00 4.485640E-01 + INPUT CARD>7 2.797000E+00 2.850740E-01 + INPUT CARD>8 5.215000E-01 1.520400E-02 + INPUT CARD>9 1.596000E-01 -3.191000E-03 + INPUT CARD>S 9 + INPUT CARD>1 6.665000E+03 -1.460000E-04 + INPUT CARD>2 1.000000E+03 -1.154000E-03 + INPUT CARD>3 2.280000E+02 -5.725000E-03 + INPUT CARD>4 6.471000E+01 -2.331200E-02 + INPUT CARD>5 2.106000E+01 -6.395500E-02 + INPUT CARD>6 7.495000E+00 -1.499810E-01 + 40000000 WORDS OF MEMORY AVAILABLE + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 2.3334252593 -0.0985842080 + C 6.0 0.0000000000 -2.3334252593 -0.0985842080 + C 6.0 0.0000000000 1.3437170835 -2.4829770779 + C 6.0 0.0000000000 -1.3437170835 -2.4829770779 + S 16.0 0.0000000000 0.0000000000 2.1725067577 + H 1.0 0.0000000000 4.2902798510 0.4457729246 + H 1.0 0.0000000000 -4.2902798510 0.4457729246 + H 1.0 0.0000000000 2.4876003303 -4.1676836129 + H 1.0 0.0000000000 -2.4876003303 -4.1676836129 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 S + + 1 C 0.0000000 2.4695911 * 1.3661438 * 2.3191434 * 1.7230980 * + 2 C 2.4695911 * 0.0000000 2.3191434 * 1.3661438 * 1.7230980 * + 3 C 1.3661438 * 2.3191434 * 0.0000000 1.4221290 * 2.5641412 * + 4 C 2.3191434 * 1.3661438 * 1.4221290 * 0.0000000 2.5641412 * + 5 S 1.7230980 * 1.7230980 * 2.5641412 * 2.5641412 * 0.0000000 + 6 H 1.0748428 * 3.5169310 2.1984630 * 3.3601504 2.4473009 * + 7 H 3.5169310 1.0748428 * 3.3601504 2.1984630 * 2.4473009 * + 8 H 2.1548199 * 3.3384273 1.0775880 * 2.2147967 * 3.6040883 + 9 H 3.3384273 2.1548199 * 2.2147967 * 1.0775880 * 3.6040883 + + 6 H 7 H 8 H 9 H + + 1 C 1.0748428 * 3.5169310 2.1548199 * 3.3384273 + 2 C 3.5169310 1.0748428 * 3.3384273 2.1548199 * + 3 C 2.1984630 * 3.3601504 1.0775880 * 2.2147967 * + 4 C 3.3601504 2.1984630 * 2.2147967 * 1.0775880 * + 5 S 2.4473009 * 2.4473009 * 3.6040883 3.6040883 + 6 H 0.0000000 4.5406370 2.6210911 * 4.3387256 + 7 H 4.5406370 0.0000000 4.3387256 2.6210911 * + 8 H 2.6210911 * 4.3387256 0.0000000 2.6327630 * + 9 H 4.3387256 2.6210911 * 2.6327630 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000692000179 + 1 S 2 1000.0000000 0.005329001381 + 1 S 3 228.0000000 0.027077007014 + 1 S 4 64.7100000 0.101718026351 + 1 S 5 21.0600000 0.274740071173 + 1 S 6 7.4950000 0.448564116203 + 1 S 7 2.7970000 0.285074073850 + 1 S 8 0.5215000 0.015204003939 + 1 S 9 0.1596000 -0.003191000827 + + 2 S 10 6665.0000000 -0.000146000064 + 2 S 11 1000.0000000 -0.001154000508 + 2 S 12 228.0000000 -0.005725002519 + 2 S 13 64.7100000 -0.023312010255 + 2 S 14 21.0600000 -0.063955028135 + 2 S 15 7.4950000 -0.149981065979 + 2 S 16 2.7970000 -0.127262055984 + 2 S 17 0.5215000 0.544529239546 + 2 S 18 0.1596000 0.580496255368 + + 3 S 19 0.1596000 1.000000000000 + + 4 P 20 9.4390000 0.038109021271 + 4 P 21 2.0020000 0.209480116922 + 4 P 22 0.5456000 0.508557283852 + 4 P 23 0.1517000 0.468842261685 + + 5 P 24 0.1517000 1.000000000000 + + 6 D 25 0.5500000 1.000000000000 + + C + + 7 S 26 6665.0000000 0.000692000179 + 7 S 27 1000.0000000 0.005329001381 + 7 S 28 228.0000000 0.027077007014 + 7 S 29 64.7100000 0.101718026351 + 7 S 30 21.0600000 0.274740071173 + 7 S 31 7.4950000 0.448564116203 + 7 S 32 2.7970000 0.285074073850 + 7 S 33 0.5215000 0.015204003939 + 7 S 34 0.1596000 -0.003191000827 + + 8 S 35 6665.0000000 -0.000146000064 + 8 S 36 1000.0000000 -0.001154000508 + 8 S 37 228.0000000 -0.005725002519 + 8 S 38 64.7100000 -0.023312010255 + 8 S 39 21.0600000 -0.063955028135 + 8 S 40 7.4950000 -0.149981065979 + 8 S 41 2.7970000 -0.127262055984 + 8 S 42 0.5215000 0.544529239546 + 8 S 43 0.1596000 0.580496255368 + + 9 S 44 0.1596000 1.000000000000 + + 10 P 45 9.4390000 0.038109021271 + 10 P 46 2.0020000 0.209480116922 + 10 P 47 0.5456000 0.508557283852 + 10 P 48 0.1517000 0.468842261685 + + 11 P 49 0.1517000 1.000000000000 + + 12 D 50 0.5500000 1.000000000000 + + C + + 13 S 51 6665.0000000 0.000692000179 + 13 S 52 1000.0000000 0.005329001381 + 13 S 53 228.0000000 0.027077007014 + 13 S 54 64.7100000 0.101718026351 + 13 S 55 21.0600000 0.274740071173 + 13 S 56 7.4950000 0.448564116203 + 13 S 57 2.7970000 0.285074073850 + 13 S 58 0.5215000 0.015204003939 + 13 S 59 0.1596000 -0.003191000827 + + 14 S 60 6665.0000000 -0.000146000064 + 14 S 61 1000.0000000 -0.001154000508 + 14 S 62 228.0000000 -0.005725002519 + 14 S 63 64.7100000 -0.023312010255 + 14 S 64 21.0600000 -0.063955028135 + 14 S 65 7.4950000 -0.149981065979 + 14 S 66 2.7970000 -0.127262055984 + 14 S 67 0.5215000 0.544529239546 + 14 S 68 0.1596000 0.580496255368 + + 15 S 69 0.1596000 1.000000000000 + + 16 P 70 9.4390000 0.038109021271 + 16 P 71 2.0020000 0.209480116922 + 16 P 72 0.5456000 0.508557283852 + 16 P 73 0.1517000 0.468842261685 + + 17 P 74 0.1517000 1.000000000000 + + 18 D 75 0.5500000 1.000000000000 + + C + + 19 S 76 6665.0000000 0.000692000179 + 19 S 77 1000.0000000 0.005329001381 + 19 S 78 228.0000000 0.027077007014 + 19 S 79 64.7100000 0.101718026351 + 19 S 80 21.0600000 0.274740071173 + 19 S 81 7.4950000 0.448564116203 + 19 S 82 2.7970000 0.285074073850 + 19 S 83 0.5215000 0.015204003939 + 19 S 84 0.1596000 -0.003191000827 + + 20 S 85 6665.0000000 -0.000146000064 + 20 S 86 1000.0000000 -0.001154000508 + 20 S 87 228.0000000 -0.005725002519 + 20 S 88 64.7100000 -0.023312010255 + 20 S 89 21.0600000 -0.063955028135 + 20 S 90 7.4950000 -0.149981065979 + 20 S 91 2.7970000 -0.127262055984 + 20 S 92 0.5215000 0.544529239546 + 20 S 93 0.1596000 0.580496255368 + + 21 S 94 0.1596000 1.000000000000 + + 22 P 95 9.4390000 0.038109021271 + 22 P 96 2.0020000 0.209480116922 + 22 P 97 0.5456000 0.508557283852 + 22 P 98 0.1517000 0.468842261685 + + 23 P 99 0.1517000 1.000000000000 + + 24 D 100 0.5500000 1.000000000000 + + S + + 25 S 101 110800.0000000 0.000247634979 + 25 S 102 16610.0000000 0.001920259836 + 25 S 103 3781.0000000 0.009961919151 + 25 S 104 1071.0000000 0.040297496565 + 25 S 105 349.8000000 0.128603989037 + 25 S 106 126.3000000 0.303479974129 + 25 S 107 49.2600000 0.421431964074 + 25 S 108 20.1600000 0.230780980326 + 25 S 109 5.7200000 0.017897098474 + 25 S 110 2.1820000 -0.002975159746 + 25 S 111 0.4327000 0.000849521928 + 25 S 112 0.1570000 -0.000367935969 + + 26 S 113 110800.0000000 -0.000068703894 + 26 S 114 16610.0000000 -0.000527680954 + 26 S 115 3781.0000000 -0.002796709757 + 26 S 116 1071.0000000 -0.011265099021 + 26 S 117 349.8000000 -0.038883396621 + 26 S 118 126.3000000 -0.099502491353 + 26 S 119 49.2600000 -0.199739982642 + 26 S 120 20.1600000 -0.123359989280 + 26 S 121 5.7200000 0.513193955401 + 26 S 122 2.1820000 0.607119947239 + 26 S 123 0.4327000 0.039675296552 + 26 S 124 0.1570000 -0.009468639177 + + 27 S 125 110800.0000000 0.000019907703 + 27 S 126 16610.0000000 0.000153483022 + 27 S 127 3781.0000000 0.000809503117 + 27 S 128 1071.0000000 0.003289740477 + 27 S 129 349.8000000 0.011296701637 + 27 S 130 126.3000000 0.029638504294 + 27 S 131 49.2600000 0.059985108691 + 27 S 132 20.1600000 0.041324805988 + 27 S 133 5.7200000 -0.207474030061 + 27 S 134 2.1820000 -0.392889056926 + 27 S 135 0.4327000 0.632840091692 + 27 S 136 0.1570000 0.556924080693 + + 28 S 137 0.1570000 1.000000000000 + + 29 P 138 399.7000000 0.004475409178 + 29 P 139 94.1900000 0.034170793721 + 29 P 140 29.7500000 0.144249973493 + 29 P 141 10.7700000 0.353927934964 + 29 P 142 4.1190000 0.459084915641 + 29 P 143 1.6250000 0.206382962076 + 29 P 144 0.4726000 0.010214098123 + 29 P 145 0.1407000 -0.000060312189 + + 30 P 146 399.7000000 -0.001162510528 + 30 P 147 94.1900000 -0.008656643933 + 30 P 148 29.7500000 -0.039088617759 + 30 P 149 10.7700000 -0.093462542462 + 30 P 150 4.1190000 -0.147994067237 + 30 P 151 1.6250000 0.030190413716 + 30 P 152 0.4726000 0.561573255135 + 30 P 153 0.1407000 0.534776242961 + + 31 P 154 0.1407000 1.000000000000 + + 32 D 155 0.4790000 1.000000000000 + + H + + 33 S 156 13.0100000 0.019684989991 + 33 S 157 1.9620000 0.137976929844 + 33 S 158 0.4446000 0.478147756880 + 33 S 159 0.1220000 0.501239745139 + + 34 S 160 0.1220000 1.000000000000 + + 35 P 161 0.7270000 1.000000000000 + + H + + 36 S 162 13.0100000 0.019684989991 + 36 S 163 1.9620000 0.137976929844 + 36 S 164 0.4446000 0.478147756880 + 36 S 165 0.1220000 0.501239745139 + + 37 S 166 0.1220000 1.000000000000 + + 38 P 167 0.7270000 1.000000000000 + + H + + 39 S 168 13.0100000 0.019684989991 + 39 S 169 1.9620000 0.137976929844 + 39 S 170 0.4446000 0.478147756880 + 39 S 171 0.1220000 0.501239745139 + + 40 S 172 0.1220000 1.000000000000 + + 41 P 173 0.7270000 1.000000000000 + + H + + 42 S 174 13.0100000 0.019684989991 + 42 S 175 1.9620000 0.137976929844 + 42 S 176 0.4446000 0.478147756880 + 42 S 177 0.1220000 0.501239745139 + + 43 S 178 0.1220000 1.000000000000 + + 44 P 179 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 44 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 99 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 44 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 22 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 202.7006654228 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 99 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 94 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 94 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 82467 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 99 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 94 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 22 ORBITALS ARE OCCUPIED ( 9 CORE ORBITALS). + 10=A 11=A 12=A 13=A 14=A 15=A 16=A + 17=A 18=A 19=A 20=A 21=A 22=A 23=A + 24=A 25=A 26=A 27=A 28=A 29=A 30=A + 31=A 32=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91386 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4950 INTEGRALS, T= 0.02 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1865 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2711 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3755 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7132 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12129 + II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7046 + II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340 + II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637 + II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 433 + II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11545 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8163 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6727 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7306 + II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12358 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4215 + II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 5 + II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2184 + II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 8496 + II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 3674 + II,JST,KST,LST = 29 1 1 1 NREC = 74 INTLOC = 2690 + II,JST,KST,LST = 30 1 1 1 NREC = 89 INTLOC = 776 + II,JST,KST,LST = 31 1 1 1 NREC = 106 INTLOC = 1946 + II,JST,KST,LST = 32 1 1 1 NREC = 125 INTLOC = 6941 + II,JST,KST,LST = 33 1 1 1 NREC = 171 INTLOC = 8203 + II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 314 + II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =13430 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =14715 + II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 5502 + II,JST,KST,LST = 38 1 1 1 NREC = 243 INTLOC = 3178 + II,JST,KST,LST = 39 1 1 1 NREC = 276 INTLOC = 6983 + II,JST,KST,LST = 40 1 1 1 NREC = 289 INTLOC =14891 + II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 729 + II,JST,KST,LST = 42 1 1 1 NREC = 342 INTLOC =11657 + II,JST,KST,LST = 43 1 1 1 NREC = 358 INTLOC =10426 + II,JST,KST,LST = 44 1 1 1 NREC = 375 INTLOC = 3101 + SCHWARZ INEQUALITY TEST SKIPPED 3529 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6291126 + 420 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 3.66 TOTAL CPU TIME = 3.7 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 97.63% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 202.7006654228 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1584 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 106329 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -550.6856360241 -550.6856360241 0.573753691 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -551.2678919559 -0.5822559318 0.359821109 0.052407161 0.000000000 0.000000000 + 3 2 0 -551.3078995460 -0.0400075901 0.107316411 0.031474774 0.000000000 0.000000000 + 4 3 0 -551.3197555320 -0.0118559860 0.042448240 0.005720362 0.000000000 0.000000000 + 5 4 0 -551.3207052229 -0.0009496910 0.012516746 0.003319094 0.000000000 0.000000000 + 6 5 0 -551.3209534027 -0.0002481798 0.008523518 0.001330832 0.000000000 0.000000000 + 7 6 0 -551.3209986568 -0.0000452541 0.003689623 0.000349009 0.000000000 0.000000000 + 8 7 0 -551.3210020592 -0.0000034024 0.000482495 0.000136893 0.000000000 0.000000000 + 9 8 0 -551.3210024140 -0.0000003548 0.000172048 0.000033793 0.000000000 0.000000000 + 10 9 0 -551.3210024402 -0.0000000262 0.000044970 0.000010944 0.000000000 0.000000000 + 11 10 0 -551.3210024427 -0.0000000025 0.000009918 0.000003360 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5 S 0.000000 0.000000 -0.473897 0.000000 + 64 S 5 S 0.000000 0.000000 1.100160 0.000000 + 65 S 5 X 0.000000 0.000000 0.000000 0.000000 + 66 S 5 Y 0.007817 -0.075925 0.000000 -0.031985 + 67 S 5 Z 0.000000 0.000000 -0.012558 0.000000 + 68 S 5 X 0.000000 0.000000 0.000000 0.000000 + 69 S 5 Y 0.076839 -0.514692 0.000000 -0.276357 + 70 S 5 Z 0.000000 0.000000 -0.154321 0.000000 + 71 S 5 X 0.000000 0.000000 0.000000 0.000000 + 72 S 5 Y -0.015299 0.343713 0.000000 0.226674 + 73 S 5 Z 0.000000 0.000000 -0.314690 0.000000 + 74 S 5 XX 0.000000 0.000000 -0.078585 0.000000 + 75 S 5 YY 0.000000 0.000000 -0.197380 0.000000 + 76 S 5 ZZ 0.000000 0.000000 0.275965 0.000000 + 77 S 5 XY 0.000000 0.000000 0.000000 0.000000 + 78 S 5 XZ 0.000000 0.000000 0.000000 0.000000 + 79 S 5 YZ -0.051114 0.298518 0.000000 0.132619 + 80 H 6 S -1.699189 0.671422 1.990718 1.582362 + 81 H 6 S 0.402596 -0.199077 -0.718361 -0.650857 + 82 H 6 X 0.000000 0.000000 0.000000 0.000000 + 83 H 6 Y 0.833490 -0.408175 -0.850970 -0.577547 + 84 H 6 Z 0.263600 0.160217 -0.164481 -0.010262 + 85 H 7 S 1.699189 -0.671422 1.990718 -1.582362 + 86 H 7 S -0.402596 0.199077 -0.718361 0.650857 + 87 H 7 X 0.000000 0.000000 0.000000 0.000000 + 88 H 7 Y 0.833490 -0.408175 0.850970 -0.577547 + 89 H 7 Z -0.263600 -0.160217 -0.164481 0.010262 + 90 H 8 S -1.038309 0.450868 -1.617264 -2.572473 + 91 H 8 S 0.333241 -0.168206 0.589243 1.128066 + 92 H 8 X 0.000000 0.000000 0.000000 0.000000 + 93 H 8 Y 0.520528 0.418564 0.531279 0.512126 + 94 H 8 Z -0.350960 0.589696 -0.521822 -0.782633 + 95 H 9 S 1.038309 -0.450868 -1.617264 2.572473 + 96 H 9 S -0.333241 0.168206 0.589243 -1.128066 + 97 H 9 X 0.000000 0.000000 0.000000 0.000000 + 98 H 9 Y 0.520528 0.418564 -0.531279 0.512126 + 99 H 9 Z 0.350960 -0.589696 -0.521822 0.782633 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.32 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 94.18% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00292 1.94925 + 2 C 1 S 1.45208 0.50293 + 3 C 1 S -0.27360 0.21034 + 4 C 1 X 1.02643 0.74279 + 5 C 1 Y 1.14143 0.82481 + 6 C 1 Z 1.10897 0.77493 + 7 C 1 X 0.04211 0.30310 + 8 C 1 Y -0.21937 0.25243 + 9 C 1 Z -0.20441 0.20314 + 10 C 1 XX 0.01535 0.07767 + 11 C 1 YY 0.00790 0.20871 + 12 C 1 ZZ 0.00658 0.18755 + 13 C 1 XY 0.01760 0.01087 + 14 C 1 XZ 0.02827 0.03605 + 15 C 1 YZ 0.00000 0.08145 + 16 C 2 S 2.00292 1.94925 + 17 C 2 S 1.45208 0.50293 + 18 C 2 S -0.27360 0.21034 + 19 C 2 X 1.02643 0.74279 + 20 C 2 Y 1.14143 0.82481 + 21 C 2 Z 1.10897 0.77493 + 22 C 2 X 0.04211 0.30310 + 23 C 2 Y -0.21937 0.25243 + 24 C 2 Z -0.20441 0.20314 + 25 C 2 XX 0.01535 0.07767 + 26 C 2 YY 0.00790 0.20871 + 27 C 2 ZZ 0.00658 0.18755 + 28 C 2 XY 0.01760 0.01087 + 29 C 2 XZ 0.02827 0.03605 + 30 C 2 YZ 0.00000 0.08145 + 31 C 3 S 2.00322 1.94331 + 32 C 3 S 1.43000 0.48003 + 33 C 3 S -0.32247 0.19377 + 34 C 3 X 0.99677 0.70015 + 35 C 3 Y 1.14564 0.79275 + 36 C 3 Z 1.16476 0.82387 + 37 C 3 X 0.00361 0.27401 + 38 C 3 Y -0.22734 0.19535 + 39 C 3 Z -0.27242 0.22365 + 40 C 3 XX 0.01992 0.07165 + 41 C 3 YY 0.01073 0.19461 + 42 C 3 ZZ 0.01239 0.21065 + 43 C 3 XY 0.01141 0.02724 + 44 C 3 XZ 0.02795 0.02153 + 45 C 3 YZ 0.00000 0.08893 + 46 C 4 S 2.00322 1.94331 + 47 C 4 S 1.43000 0.48003 + 48 C 4 S -0.32247 0.19377 + 49 C 4 X 0.99677 0.70015 + 50 C 4 Y 1.14564 0.79275 + 51 C 4 Z 1.16476 0.82387 + 52 C 4 X 0.00361 0.27401 + 53 C 4 Y -0.22734 0.19535 + 54 C 4 Z -0.27242 0.22365 + 55 C 4 XX 0.01992 0.07165 + 56 C 4 YY 0.01073 0.19461 + 57 C 4 ZZ 0.01239 0.21065 + 58 C 4 XY 0.01141 0.02724 + 59 C 4 XZ 0.02795 0.02153 + 60 C 4 YZ 0.00000 0.08893 + 61 S 5 S 2.00005 1.99790 + 62 S 5 S 2.00663 1.90703 + 63 S 5 S 1.82458 0.74226 + 64 S 5 S -0.05622 0.36787 + 65 S 5 X 1.99981 1.99344 + 66 S 5 Y 2.00033 1.99043 + 67 S 5 Z 2.00000 1.99055 + 68 S 5 X 1.70974 1.19053 + 69 S 5 Y 1.17468 0.69598 + 70 S 5 Z 1.50268 0.98121 + 71 S 5 X -0.00894 0.46813 + 72 S 5 Y -0.26735 0.20125 + 73 S 5 Z -0.17045 0.34523 + 74 S 5 XX 0.01468 0.19689 + 75 S 5 YY 0.01776 0.20605 + 76 S 5 ZZ 0.02800 0.20948 + 77 S 5 XY 0.01151 0.03339 + 78 S 5 XZ 0.07094 0.01068 + 79 S 5 YZ 0.00000 0.08079 + 80 H 6 S 1.27083 0.59696 + 81 H 6 S -0.36202 0.11936 + 82 H 6 X 0.00671 0.01910 + 83 H 6 Y 0.02221 0.04655 + 84 H 6 Z 0.00505 0.01433 + 85 H 7 S 1.27083 0.59696 + 86 H 7 S -0.36202 0.11936 + 87 H 7 X 0.00671 0.01910 + 88 H 7 Y 0.02221 0.04655 + 89 H 7 Z 0.00505 0.01433 + 90 H 8 S 1.28198 0.59676 + 91 H 8 S -0.34335 0.12133 + 92 H 8 X 0.00632 0.01708 + 93 H 8 Y 0.00985 0.02280 + 94 H 8 Z 0.01676 0.03367 + 95 H 9 S 1.28198 0.59676 + 96 H 9 S -0.34335 0.12133 + 97 H 9 X 0.00632 0.01708 + 98 H 9 Y 0.00985 0.02280 + 99 H 9 Z 0.01676 0.03367 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.9741200 + 2 -0.1235138 4.9741200 + 3 0.5912470 -0.0684872 4.7049953 + 4 -0.0684872 0.5912470 0.5045724 4.7049953 + 5 0.3881844 0.3881844 -0.1108461 -0.1108461 15.3550714 + 6 0.4180495 0.0025334 -0.0148212 0.0039723 -0.0308147 + 7 0.0025334 0.4180495 0.0039723 -0.0148212 -0.0308147 + 8 -0.0356264 0.0057586 0.4275694 -0.0340166 0.0051568 + 9 0.0057586 -0.0356264 -0.0340166 0.4275694 0.0051568 + + 6 7 8 9 + + 6 0.5690278 + 7 -0.0000663 0.5690278 + 8 -0.0049830 -0.0001258 0.6120372 + 9 -0.0001258 -0.0049830 -0.0042093 0.6120372 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.152266 -0.152266 6.366017 -0.366017 + 2 C 6.152266 -0.152266 6.366017 -0.366017 + 3 C 6.004185 -0.004185 6.241497 -0.241497 + 4 C 6.004185 -0.004185 6.241497 -0.241497 + 5 S 15.858432 0.141568 15.609089 0.390911 + 6 H 0.942772 0.057228 0.796298 0.203702 + 7 H 0.942772 0.057228 0.796298 0.203702 + 8 H 0.971561 0.028439 0.791644 0.208356 + 9 H 0.971561 0.028439 0.791644 0.208356 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15 + 2 C 3.18 2.90 0.08 0.00 0.00 0.00 0.00 6.15 + 3 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00 + 4 C 3.11 2.81 0.08 0.00 0.00 0.00 0.00 6.00 + 5 S 5.78 9.94 0.14 0.00 0.00 0.00 0.00 15.86 + 6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94 + 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.470 0.071 1 3 1.366 1.664 1 5 1.723 1.178 + 1 6 1.075 0.978 2 4 1.366 1.664 2 5 1.723 1.178 + 2 7 1.075 0.978 3 4 1.422 1.258 3 8 1.078 0.985 + 4 9 1.078 0.985 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.894 3.894 0.000 + 2 C 3.894 3.894 -0.000 + 3 C 3.950 3.950 0.000 + 4 C 3.950 3.950 -0.000 + 5 S 2.446 2.446 -0.000 + 6 H 0.995 0.995 0.000 + 7 H 0.995 0.995 -0.000 + 8 H 0.990 0.990 0.000 + 9 H 0.990 0.990 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.718998 0.718998 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 93.49% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 94 + NUMBER OF OCCUPIED MOS = 22 + NUMBER OF FROZEN CORE MOS = 9 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 9 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF MOLECULAR ORBITALS = 94 + TOTAL NUMBER OF ATOMIC ORBITALS = 99 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -643.2318965761 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 41763455 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 599255 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 41763455 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 490050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 21181355 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 43 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 1.74 SECONDS. + PASS # 2 TOOK 2.12 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738381 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 3.96 TOTAL CPU TIME = 9.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.64% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. + 1738381 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE, + 63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE, + 640524 [AB|CI] TYPE, 894479 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 0.88 TOTAL CPU TIME = 9.9 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 96.01% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.6707660890 CONV.: 9.1034E-03 + ITER: 2 CCSD CORR. ENERGY: -0.6856683117 CONV.: -9.3355E-03 + ITER: 3 CCSD CORR. ENERGY: -0.6875942251 CONV.: -2.7331E-03 + ITER: 4 CCSD CORR. ENERGY: -0.6890032772 CONV.: 1.9312E-02 + ITER: 5 CCSD CORR. ENERGY: -0.6890499581 CONV.: 1.9138E-02 + ITER: 6 CCSD CORR. ENERGY: -0.6898571895 CONV.: 1.6287E-02 + ITER: 7 CCSD CORR. ENERGY: -0.6923531985 CONV.: -7.5135E-03 + ITER: 8 CCSD CORR. ENERGY: -0.6940923798 CONV.: -1.9958E-03 + ITER: 9 CCSD CORR. ENERGY: -0.6944266261 CONV.: -2.1832E-04 + ITER: 10 CCSD CORR. ENERGY: -0.6944536949 CONV.: -7.6247E-05 + ITER: 11 CCSD CORR. ENERGY: -0.6944529841 CONV.: -2.1220E-05 + ITER: 12 CCSD CORR. ENERGY: -0.6944558381 CONV.: 9.2745E-06 + ITER: 13 CCSD CORR. ENERGY: -0.6944550475 CONV.: -3.4462E-06 + ITER: 14 CCSD CORR. ENERGY: -0.6944552551 CONV.: -1.3817E-06 + ITER: 15 CCSD CORR. ENERGY: -0.6944552707 CONV.: -6.7783E-07 + ITER: 16 CCSD CORR. ENERGY: -0.6944553063 CONV.: -2.8313E-07 + ITER: 17 CCSD CORR. ENERGY: -0.6944553202 CONV.: -1.6694E-07 + ITER: 18 CCSD CORR. ENERGY: -0.6944553188 CONV.: -5.0783E-08 + ITER: 19 CCSD CORR. ENERGY: -0.6944553182 CONV.: -5.0783E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.6614876540 + CCSD CORRELATION ENERGY: -0.6944553182 + + T1 DIAGNOSTIC = 0.01255914 + NORM OF THE T1 VECTOR= 0.06403929 + NORM OF THE T2 VECTOR= 0.49078326 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.032263 FOR I= 21 -> A= 23 + T1 AMPLITUDE IS 0.024348 FOR I= 22 -> A= 41 + T1 AMPLITUDE IS -0.013996 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.012862 FOR I= 17 -> A= 30 + T1 AMPLITUDE IS 0.012656 FOR I= 22 -> A= 61 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.090904 FOR I,J= 22 22 -> A,B= 23 23 + T2 AMPLITUDE IS -0.049942 FOR I,J= 21 21 -> A,B= 23 23 + T2 AMPLITUDE IS -0.046222 FOR I,J= 22 22 -> A,B= 26 26 + T2 AMPLITUDE IS 0.042151 FOR I,J= 21 22 -> A,B= 23 26 + T2 AMPLITUDE IS -0.041562 FOR I,J= 21 21 -> A,B= 26 26 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 31.74 TOTAL CPU TIME = 41.6 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 98.63% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -551.3210024429 + MBPT(2) ENERGY: -551.9824900969 CORR.E= -0.6614876540 + CCSD ENERGY: -552.0154577610 CORR.E= -0.6944553182 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS. + MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.029273793 + 2 0.005623489 + 3 0.002562248 + 4 0.000874677 + 5 0.000419507 + 6 0.000222970 + 7 0.000076819 + 8 0.000019108 + 9 0.000006910 + 10 0.000003291 + 11 0.000000993 + 12 0.000000383 + 13 0.000000183 + 14 0.000000107 + 15 0.000000033 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0847635210 FOR I,J -> A,B = 13 13 14 14 + MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 3971062 NEEDED, 39999915 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.168360653 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9804 1.9747 1.9735 1.9649 1.9641 1.9632 1.9578 1.9550 1.9472 1.9532 + 1.9459 1.9309 1.9157 0.0755 0.0239 0.0422 0.0536 0.0211 0.0195 0.0001 + 0.0340 0.0256 0.0251 0.0141 0.0199 0.0095 0.0125 0.0088 0.0071 0.0087 + 0.0082 0.0087 0.0098 0.0086 0.0141 0.0143 0.0002 0.0010 0.0008 0.0002 + 0.0168 0.0001 0.0002 0.0066 0.0001 0.0006 0.0059 0.0055 0.0042 0.0071 + 0.0035 0.0050 0.0028 0.0043 0.0022 0.0032 0.0014 0.0042 0.0020 0.0038 + 0.0014 0.0013 0.0011 0.0021 0.0003 0.0010 0.0018 0.0009 0.0029 0.0015 + 0.0010 0.0006 0.0012 0.0033 0.0006 0.0003 0.0008 0.0005 0.0005 0.0002 + 0.0005 0.0004 0.0003 0.0004 0.0020 + THERE ARE 18.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 25.43 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.57 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. 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H 9 Z -0.768937 0.220628 0.325261 0.751697 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 23.42 TOTAL CPU TIME = 65.0 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 98.62% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 11989944 + MEMORY REQUIRED FOR XINTRIPL= 11832696 + MEMORY REQUIRED FOR XINTRIH= 7454088 + MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -552.0154577610 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.026191, TOTAL E= -552.0416483694 + GROUND STATE CR-CC(2,3),B CORRECTION -0.024748, TOTAL E= -552.0402052897 + GROUND STATE CR-CC(2,3),C CORRECTION -0.030431, TOTAL E= -552.0458891674 + GROUND STATE CR-CC(2,3),D CORRECTION -0.030404, TOTAL E= -552.0458620548 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.018493, TOTAL E= -552.0339509531 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.017427, TOTAL E= -552.0328845082 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.021621, TOTAL E= -552.0370784156 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.021600, TOTAL E= -552.0370581042 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019388, TOTAL E= -552.0348460665 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018320, TOTAL E= -552.0337778974 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022521, TOTAL E= -552.0379785782 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.022500, TOTAL E= -552.0379582335 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -552.0154577610 CORR.E= -0.6944553182 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -552.0416483694 CORR.E= -0.7206459265 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -552.0458620548 CORR.E= -0.7248596119 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 56.82 TOTAL CPU TIME = 121.8 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.15% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00290 1.94908 + 2 C 1 S 1.46353 0.50754 + 3 C 1 S -0.29954 0.20764 + 4 C 1 X 1.07051 0.77069 + 5 C 1 Y 1.13635 0.81738 + 6 C 1 Z 1.09810 0.76754 + 7 C 1 X 0.00781 0.28270 + 8 C 1 Y -0.23304 0.24785 + 9 C 1 Z -0.18944 0.20314 + 10 C 1 XX 0.01906 0.08324 + 11 C 1 YY 0.01211 0.20857 + 12 C 1 ZZ 0.01107 0.18654 + 13 C 1 XY 0.02033 0.01524 + 14 C 1 XZ 0.02985 0.03924 + 15 C 1 YZ 0.00000 0.08418 + 16 C 2 S 2.00290 1.94908 + 17 C 2 S 1.46353 0.50754 + 18 C 2 S -0.29954 0.20764 + 19 C 2 X 1.07051 0.77069 + 20 C 2 Y 1.13635 0.81738 + 21 C 2 Z 1.09810 0.76754 + 22 C 2 X 0.00781 0.28270 + 23 C 2 Y -0.23304 0.24785 + 24 C 2 Z -0.18944 0.20314 + 25 C 2 XX 0.01906 0.08324 + 26 C 2 YY 0.01211 0.20857 + 27 C 2 ZZ 0.01107 0.18654 + 28 C 2 XY 0.02033 0.01524 + 29 C 2 XZ 0.02985 0.03924 + 30 C 2 YZ 0.00000 0.08418 + 31 C 3 S 2.00320 1.94312 + 32 C 3 S 1.44160 0.48398 + 33 C 3 S -0.34884 0.19190 + 34 C 3 X 1.03275 0.72268 + 35 C 3 Y 1.13560 0.78460 + 36 C 3 Z 1.15612 0.81444 + 37 C 3 X -0.02809 0.25383 + 38 C 3 Y -0.21444 0.19557 + 39 C 3 Z -0.27817 0.22160 + 40 C 3 XX 0.02207 0.07724 + 41 C 3 YY 0.01336 0.19248 + 42 C 3 ZZ 0.01637 0.20882 + 43 C 3 XY 0.01405 0.03151 + 44 C 3 XZ 0.03076 0.02498 + 45 C 3 YZ 0.00000 0.09228 + 46 C 4 S 2.00320 1.94312 + 47 C 4 S 1.44160 0.48398 + 48 C 4 S -0.34884 0.19190 + 49 C 4 X 1.03275 0.72268 + 50 C 4 Y 1.13560 0.78460 + 51 C 4 Z 1.15612 0.81444 + 52 C 4 X -0.02809 0.25383 + 53 C 4 Y -0.21444 0.19557 + 54 C 4 Z -0.27817 0.22160 + 55 C 4 XX 0.02207 0.07724 + 56 C 4 YY 0.01336 0.19248 + 57 C 4 ZZ 0.01637 0.20882 + 58 C 4 XY 0.01405 0.03151 + 59 C 4 XZ 0.03076 0.02498 + 60 C 4 YZ 0.00000 0.09228 + 61 S 5 S 2.00005 1.99790 + 62 S 5 S 2.00662 1.90667 + 63 S 5 S 1.84922 0.74725 + 64 S 5 S -0.09080 0.36312 + 65 S 5 X 1.99982 1.99343 + 66 S 5 Y 2.00033 1.99040 + 67 S 5 Z 2.00000 1.99053 + 68 S 5 X 1.66573 1.15368 + 69 S 5 Y 1.19040 0.70869 + 70 S 5 Z 1.46911 0.95928 + 71 S 5 X -0.03049 0.44326 + 72 S 5 Y -0.25317 0.20579 + 73 S 5 Z -0.16518 0.33818 + 74 S 5 XX 0.02703 0.20252 + 75 S 5 YY 0.02665 0.21324 + 76 S 5 ZZ 0.03862 0.21278 + 77 S 5 XY 0.02438 0.04361 + 78 S 5 XZ 0.07007 0.02337 + 79 S 5 YZ 0.00000 0.08214 + 80 H 6 S 1.25779 0.59275 + 81 H 6 S -0.33670 0.12392 + 82 H 6 X 0.00848 0.02143 + 83 H 6 Y 0.02030 0.04878 + 84 H 6 Z 0.00655 0.01690 + 85 H 7 S 1.25779 0.59275 + 86 H 7 S -0.33670 0.12392 + 87 H 7 X 0.00848 0.02143 + 88 H 7 Y 0.02030 0.04878 + 89 H 7 Z 0.00655 0.01690 + 90 H 8 S 1.26696 0.59155 + 91 H 8 S -0.31805 0.12546 + 92 H 8 X 0.00812 0.01944 + 93 H 8 Y 0.01036 0.02550 + 94 H 8 Z 0.01607 0.03674 + 95 H 9 S 1.26696 0.59155 + 96 H 9 S -0.31805 0.12546 + 97 H 9 X 0.00812 0.01944 + 98 H 9 Y 0.01036 0.02550 + 99 H 9 Z 0.01607 0.03674 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.1335373 + 2 -0.1158996 5.1335373 + 3 0.4790389 -0.0417907 4.8998336 + 4 -0.0417907 0.4790389 0.4196900 4.8998336 + 5 0.3434755 0.3434755 -0.1018948 -0.1018948 15.4013944 + 6 0.3834924 0.0025211 -0.0184592 0.0057870 -0.0345470 + 7 0.0025211 0.3834924 0.0057870 -0.0184592 -0.0345470 + 8 -0.0419829 0.0072074 0.3924865 -0.0383606 0.0064476 + 9 0.0072074 -0.0419829 -0.0383606 0.3924865 0.0064476 + + 6 7 8 9 + + 6 0.6241581 + 7 -0.0001025 0.6241581 + 8 -0.0062526 -0.0001719 0.6693478 + 9 -0.0001719 -0.0062526 -0.0052550 0.6693478 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.149599 -0.149599 6.370553 -0.370553 + 2 C 6.149599 -0.149599 6.370553 -0.370553 + 3 C 5.996331 0.003669 6.239044 -0.239044 + 4 C 5.996331 0.003669 6.239044 -0.239044 + 5 S 15.828357 0.171643 15.575844 0.424156 + 6 H 0.956425 0.043575 0.803788 0.196212 + 7 H 0.956425 0.043575 0.803788 0.196212 + 8 H 0.983466 0.016534 0.798693 0.201307 + 9 H 0.983466 0.016534 0.798693 0.201307 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.17 2.89 0.09 0.00 0.00 0.00 0.00 6.15 + 2 C 3.17 2.89 0.09 0.00 0.00 0.00 0.00 6.15 + 3 C 3.10 2.80 0.10 0.00 0.00 0.00 0.00 6.00 + 4 C 3.10 2.80 0.10 0.00 0.00 0.00 0.00 6.00 + 5 S 5.77 9.88 0.19 0.00 0.00 0.00 0.00 15.83 + 6 H 0.92 0.04 0.00 0.00 0.00 0.00 0.00 0.96 + 7 H 0.92 0.04 0.00 0.00 0.00 0.00 0.00 0.96 + 8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + 9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.470 0.063 1 3 1.366 1.511 1 5 1.723 1.113 + 1 6 1.075 0.924 2 4 1.366 1.511 2 5 1.723 1.113 + 2 7 1.075 0.924 3 4 1.422 1.209 3 8 1.078 0.927 + 4 9 1.078 0.927 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.014 3.624 0.389 + 2 C 4.014 3.624 0.389 + 3 C 4.061 3.705 0.357 + 4 C 4.061 3.705 0.357 + 5 S 2.816 2.320 0.496 + 6 H 1.006 0.942 0.064 + 7 H 1.006 0.942 0.064 + 8 H 1.000 0.935 0.065 + 9 H 1.000 0.935 0.065 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 -0.000000 -0.427933 0.427933 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 121.9 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.15% + 27277189 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:42:03 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 114.379 + 7.495 = 121.874 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-6.local were: +-rw-rw-r-- 1 scemama scemama 525046 Jul 26 16:42 /state/partition1/1174842/thiophene.dat +-rw-rw-r-- 1 scemama scemama 9428 Jul 26 16:40 /state/partition1/1174842/thiophene.F05 +-rw-rw-r-- 1 scemama scemama 75606720 Jul 26 16:40 /state/partition1/1174842/thiophene.F08 +-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:40 /state/partition1/1174842/thiophene.F09 +-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:42 /state/partition1/1174842/thiophene.F10 +-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:40 /state/partition1/1174842/thiophene.F70 +-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:40 /state/partition1/1174842/thiophene.F71 +-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:40 /state/partition1/1174842/thiophene.F72 +-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:41 /state/partition1/1174842/thiophene.F73 +-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:41 /state/partition1/1174842/thiophene.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F75 +-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:41 /state/partition1/1174842/thiophene.F76 +-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:41 /state/partition1/1174842/thiophene.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F81 +-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:40 /state/partition1/1174842/thiophene.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F84 +-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:40 /state/partition1/1174842/thiophene.F85 +-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:40 /state/partition1/1174842/thiophene.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:40 /state/partition1/1174842/thiophene.F88 +-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:40 /state/partition1/1174842/thiophene.F89 +-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:40 /state/partition1/1174842/thiophene.F90 +-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:40 /state/partition1/1174842/thiophene.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174842/thiophene.F94 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:41 /state/partition1/1174842/thiophene.F95 +-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:41 /state/partition1/1174842/thiophene.F96 +-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:41 /state/partition1/1174842/thiophene.F97 +-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:41 /state/partition1/1174842/thiophene.F98 +-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:41 /state/partition1/1174842/thiophene.F99 diff --git a/output/CRCC23/triazine.inp b/output/CRCC23/triazine.inp new file mode 100644 index 0000000..6296972 --- /dev/null +++ b/output/CRCC23/triazine.inp @@ -0,0 +1,46 @@ + $CONTRL + EXETYP=RUN COORD=UNIQUE UNITS=ANGS + RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + MAXIT=100 + ISPHER=1 + MULT=1 + ICHARG=0 + MPLEVL=0 + MAXIT=200 + $END + + $SYSTEM + MEMORY=40000000 + PARALL=.FALSE. + $END + + $GUESS + GUESS=HUCKEL + $END + + $SCF + SOSCF=.T. + DIIS=.F. + NOCONV=.F. + SHIFT=.T. + DAMP=.T. + RSTRCT=.F. + $END + + $BASIS + GBASIS=CCD + $END + + $DATA +title +C1 0 +C 6.0 0.00000000 -1.11875858 -0.64591557 +C 6.0 0.00000000 0.00000000 1.29183114 +C 6.0 0.00000000 1.11875858 -0.64591557 +N 7.0 0.00000000 -1.18866290 0.68627484 +N 7.0 0.00000000 1.18866290 0.68627484 +N 7.0 0.00000000 0.00000000 -1.37254969 +H 1.0 0.00000000 2.05477770 -1.18632646 +H 1.0 0.00000000 -2.05477770 -1.18632646 +H 1.0 0.00000000 0.00000000 2.37265291 + $END diff --git a/output/CRCC23/triazine.out b/output/CRCC23/triazine.out new file mode 100644 index 0000000..cfa1a7e --- /dev/null +++ b/output/CRCC23/triazine.out @@ -0,0 +1,5765 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host compute-1-7.local +under operating system Linux at Mon Jul 26 16:41:07 CEST 2021 +SLURM has assigned the following compute nodes to this run: +compute-1-7 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda5 550373256 73756 522319008 1% /state/partition1 +GAMESS temporary binary files will be written to /state/partition1/1174843 +GAMESS supplementary output files will be written to /state/partition1/1174843 +Copying input file triazine.inp to your run's scratch directory... +reading your own /home/scemama/.gmsrc + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /share/apps/common/gamess/gms14/gamess.00.x triazine + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Mon Jul 26 16:41:07 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER=1 + INPUT CARD> MULT=1 + INPUT CARD> ICHARG=0 + INPUT CARD> MPLEVL=0 + INPUT CARD> MAXIT=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=40000000 + INPUT CARD> PARALL=.FALSE. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=HUCKEL + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> SOSCF=.T. + INPUT CARD> DIIS=.F. + INPUT CARD> NOCONV=.F. + INPUT CARD> SHIFT=.T. + INPUT CARD> DAMP=.T. + INPUT CARD> RSTRCT=.F. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $BASIS + INPUT CARD> GBASIS=CCD + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DATA + INPUT CARD>title + INPUT CARD>C1 0 + INPUT CARD>C 6.0 0.00000000 -1.11875858 -0.64591557 + INPUT CARD>C 6.0 0.00000000 0.00000000 1.29183114 + INPUT CARD>C 6.0 0.00000000 1.11875858 -0.64591557 + INPUT CARD>N 7.0 0.00000000 -1.18866290 0.68627484 + INPUT CARD>N 7.0 0.00000000 1.18866290 0.68627484 + INPUT CARD>N 7.0 0.00000000 0.00000000 -1.37254969 + INPUT CARD>H 1.0 0.00000000 2.05477770 -1.18632646 + INPUT CARD>H 1.0 0.00000000 -2.05477770 -1.18632646 + INPUT CARD>H 1.0 0.00000000 0.00000000 2.37265291 + INPUT CARD> $END + 40000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=CCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + title + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 0.0000000000 -2.1141471626 -1.2206034385 + C 6.0 0.0000000000 0.0000000000 2.4412068770 + C 6.0 0.0000000000 2.1141471626 -1.2206034385 + N 7.0 0.0000000000 -2.2462471728 1.2968713999 + N 7.0 0.0000000000 2.2462471728 1.2968713999 + N 7.0 0.0000000000 0.0000000000 -2.5937428186 + H 1.0 0.0000000000 3.8829668187 -2.2418319414 + H 1.0 0.0000000000 -3.8829668187 -2.2418319414 + H 1.0 0.0000000000 0.0000000000 4.4836638639 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 N 5 N + + 1 C 0.0000000 2.2375172 * 2.2375172 * 1.3340232 * 2.6643808 * + 2 C 2.2375172 * 0.0000000 2.2375172 * 1.3340232 * 1.3340232 * + 3 C 2.2375172 * 2.2375172 * 0.0000000 2.6643808 * 1.3340232 * + 4 N 1.3340232 * 1.3340232 * 2.6643808 * 0.0000000 2.3773258 * + 5 N 2.6643808 * 1.3340232 * 1.3340232 * 2.3773258 * 0.0000000 + 6 N 1.3340232 * 2.6643808 * 1.3340232 * 2.3773258 * 2.3773258 * + 7 H 3.2192199 3.2192199 1.0808218 * 3.7452026 2.0631991 * + 8 H 1.0808218 * 3.2192199 3.2192199 2.0631991 * 3.7452026 + 9 H 3.2192198 1.0808218 * 3.2192198 2.0631991 * 2.0631991 * + + 6 N 7 H 8 H 9 H + + 1 C 1.3340232 * 3.2192199 1.0808218 * 3.2192198 + 2 C 2.6643808 * 3.2192199 3.2192199 1.0808218 * + 3 C 1.3340232 * 1.0808218 * 3.2192199 3.2192198 + 4 N 2.3773258 * 3.7452026 2.0631991 * 2.0631991 * + 5 N 2.3773258 * 2.0631991 * 3.7452026 2.0631991 * + 6 N 0.0000000 2.0631991 * 2.0631991 * 3.7452026 + 7 H 2.0631991 * 0.0000000 4.1095554 4.1095554 + 8 H 2.0631991 * 4.1095554 0.0000000 4.1095554 + 9 H 3.7452026 4.1095554 4.1095554 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 1 S 1 6665.0000000 0.000691583963 + 1 S 2 1000.0000000 0.005325796153 + 1 S 3 228.0000000 0.027060721042 + 1 S 4 64.7100000 0.101656846141 + 1 S 5 21.0600000 0.274574823617 + 1 S 6 7.4950000 0.448294318924 + 1 S 7 2.7970000 0.284902610715 + 1 S 8 0.5215000 0.015194859206 + + 2 S 9 6665.0000000 -0.000293269653 + 2 S 10 1000.0000000 -0.002318035474 + 2 S 11 228.0000000 -0.011499786039 + 2 S 12 64.7100000 -0.046826727010 + 2 S 13 21.0600000 -0.128466168750 + 2 S 14 7.4950000 -0.301266272463 + 2 S 15 2.7970000 -0.255630702330 + 2 S 16 0.5215000 1.093793361012 + + 3 S 17 0.1596000 1.000000000000 + + 4 P 18 9.4390000 0.056979251590 + 4 P 19 2.0020000 0.313207211501 + 4 P 20 0.5456000 0.760376741738 + + 5 P 21 0.1517000 1.000000000000 + + 6 D 22 0.5500000 1.000000000000 + + C + + 7 S 23 6665.0000000 0.000691583963 + 7 S 24 1000.0000000 0.005325796153 + 7 S 25 228.0000000 0.027060721042 + 7 S 26 64.7100000 0.101656846141 + 7 S 27 21.0600000 0.274574823617 + 7 S 28 7.4950000 0.448294318924 + 7 S 29 2.7970000 0.284902610715 + 7 S 30 0.5215000 0.015194859206 + + 8 S 31 6665.0000000 -0.000293269653 + 8 S 32 1000.0000000 -0.002318035474 + 8 S 33 228.0000000 -0.011499786039 + 8 S 34 64.7100000 -0.046826727010 + 8 S 35 21.0600000 -0.128466168750 + 8 S 36 7.4950000 -0.301266272463 + 8 S 37 2.7970000 -0.255630702330 + 8 S 38 0.5215000 1.093793361012 + + 9 S 39 0.1596000 1.000000000000 + + 10 P 40 9.4390000 0.056979251590 + 10 P 41 2.0020000 0.313207211501 + 10 P 42 0.5456000 0.760376741738 + + 11 P 43 0.1517000 1.000000000000 + + 12 D 44 0.5500000 1.000000000000 + + C + + 13 S 45 6665.0000000 0.000691583963 + 13 S 46 1000.0000000 0.005325796153 + 13 S 47 228.0000000 0.027060721042 + 13 S 48 64.7100000 0.101656846141 + 13 S 49 21.0600000 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3.8380000 -0.242857832550 + 26 S 104 0.7466000 1.094382206854 + + 27 S 105 0.2248000 1.000000000000 + + 28 P 106 13.5500000 0.058905676772 + 28 P 107 2.9170000 0.320461106714 + 28 P 108 0.7973000 0.753042061792 + + 29 P 109 0.2185000 1.000000000000 + + 30 D 110 0.8170000 1.000000000000 + + N + + 31 S 111 9046.0000000 0.000699617413 + 31 S 112 1357.0000000 0.005386054630 + 31 S 113 309.3000000 0.027391021189 + 31 S 114 87.7300000 0.103150591982 + 31 S 115 28.5600000 0.278570663317 + 31 S 116 10.2100000 0.448294849454 + 31 S 117 3.8380000 0.278085928395 + 31 S 118 0.7466000 0.015431561233 + + 32 S 119 9046.0000000 -0.000304990096 + 32 S 120 1357.0000000 -0.002408026379 + 32 S 121 309.3000000 -0.011944448725 + 32 S 122 87.7300000 -0.048925992909 + 32 S 123 28.5600000 -0.134472724725 + 32 S 124 10.2100000 -0.315112577700 + 32 S 125 3.8380000 -0.242857832550 + 32 S 126 0.7466000 1.094382206854 + + 33 S 127 0.2248000 1.000000000000 + + 34 P 128 13.5500000 0.058905676772 + 34 P 129 2.9170000 0.320461106714 + 34 P 130 0.7973000 0.753042061792 + + 35 P 131 0.2185000 1.000000000000 + + 36 D 132 0.8170000 1.000000000000 + + H + + 37 S 133 13.0100000 0.033498726390 + 37 S 134 1.9620000 0.234800801174 + 37 S 135 0.4446000 0.813682957883 + + 38 S 136 0.1220000 1.000000000000 + + 39 P 137 0.7270000 1.000000000000 + + H + + 40 S 138 13.0100000 0.033498726390 + 40 S 139 1.9620000 0.234800801174 + 40 S 140 0.4446000 0.813682957883 + + 41 S 141 0.1220000 1.000000000000 + + 42 P 142 0.7270000 1.000000000000 + + H + + 43 S 143 13.0100000 0.033498726390 + 43 S 144 1.9620000 0.234800801174 + 43 S 145 0.4446000 0.813682957883 + + 44 S 146 0.1220000 1.000000000000 + + 45 P 147 0.7270000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 45 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 9 + THE NUCLEAR REPULSION ENERGY IS 212.1077418743 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 105 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------- + EQUATION OF MOTION INPUT FOR EXCITED STATES + ------------------------------------------- + OPTIONS FOR STATE SELECTION: + GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 + OPTIONS FOR THE EOM-CCSD: + MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 + OPTIONS FOR PROPERTIES: + CCPRP = T CCPRPE = F + OPTIONS FOR INITIAL GUESSES: + MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 + NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 99 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 99 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 91317 WORDS. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 105 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 99 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 7=A 8=A 9=A 10=A 11=A 12=A 13=A + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91431 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2363 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297 + II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023 + II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14801 + II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8475 + II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3052 + II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3725 + II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12076 + II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10828 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7596 + II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6707 + II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7976 + II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 845 + II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12089 + II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 6741 + II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 7438 + II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =13136 + II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 7637 + II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC = 8039 + II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC = 8682 + II,JST,KST,LST = 31 1 1 1 NREC = 138 INTLOC =14216 + II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC = 9439 + II,JST,KST,LST = 33 1 1 1 NREC = 154 INTLOC =14908 + II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =11788 + II,JST,KST,LST = 35 1 1 1 NREC = 189 INTLOC =13581 + II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 3484 + II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 1417 + II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 5834 + II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =11984 + II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC =14467 + II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 1495 + II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =13969 + II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 5333 + II,JST,KST,LST = 44 1 1 1 NREC = 444 INTLOC = 4499 + II,JST,KST,LST = 45 1 1 1 NREC = 463 INTLOC = 7669 + SCHWARZ INEQUALITY TEST SKIPPED 15863 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7620370 + 509 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 2.09 TOTAL CPU TIME = 2.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 97.71% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 212.1077418743 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-06 + SOSCF WILL OPTIMIZE 1638 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 115197 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING + 1 0 0 -277.7930925018 -277.7930925018 0.205854504 0.000000000 0.000000000 1.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -278.6324395680 -0.8393470662 0.114139289 0.061452321 0.000000000 0.000000000 + 3 2 0 -278.7003209169 -0.0678813489 0.037881759 0.038866182 0.000000000 0.000000000 + 4 3 0 -278.7167314757 -0.0164105588 0.006741733 0.004780280 0.000000000 0.000000000 + 5 4 0 -278.7172209291 -0.0004894533 0.003938812 0.001180722 0.000000000 0.000000000 + 6 5 0 -278.7172981232 -0.0000771941 0.001866807 0.000754071 0.000000000 0.000000000 + 7 6 0 -278.7173154295 -0.0000173063 0.001005957 0.000253234 0.000000000 0.000000000 + 8 7 0 -278.7173191505 -0.0000037210 0.000235385 0.000091576 0.000000000 0.000000000 + 9 8 0 -278.7173193872 -0.0000002367 0.000082106 0.000026301 0.000000000 0.000000000 + 10 9 0 -278.7173194029 -0.0000000157 0.000010899 0.000003656 0.000000000 0.000000000 + 11 10 0 -278.7173194035 -0.0000000006 0.000001617 0.000000857 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-0.420024 + 73 N 5 XY 0.000000 0.000000 0.000000 0.000000 + 74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 + 75 N 5 YZ -0.418829 0.517010 -0.562375 0.752502 + 76 N 6 S 0.000000 -0.309866 0.000761 -0.223492 + 77 N 6 S 0.000000 -0.600201 0.001474 -0.495919 + 78 N 6 S -0.000000 1.634114 -0.004013 -0.057721 + 79 N 6 X 0.000000 0.000000 0.000000 0.000000 + 80 N 6 Y 0.274426 0.001120 0.455839 -0.000000 + 81 N 6 Z 0.000000 -0.165200 0.000406 -0.129436 + 82 N 6 X 0.000000 0.000000 0.000000 0.000000 + 83 N 6 Y 0.823996 0.000594 0.241778 0.000000 + 84 N 6 Z -0.000000 0.147280 -0.000362 0.304948 + 85 N 6 XX 0.000000 -0.271380 0.000667 0.087546 + 86 N 6 YY 0.000000 0.880813 -0.002163 -0.796275 + 87 N 6 ZZ -0.000000 -0.609432 0.001497 0.708729 + 88 N 6 XY 0.000000 0.000000 0.000000 0.000000 + 89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 + 90 N 6 YZ 0.837657 0.000827 0.336772 0.000000 + 91 H 7 S -0.000000 -0.298873 -0.514739 0.538754 + 92 H 7 S -0.000000 -0.115099 -0.198232 0.042247 + 93 H 7 X 0.000000 0.000000 0.000000 0.000000 + 94 H 7 Y 0.133805 -0.038181 0.410142 -0.277471 + 95 H 7 Z 0.231757 -0.455200 0.040306 0.160198 + 96 H 8 S 0.000000 -0.296341 0.516201 0.538754 + 97 H 8 S 0.000000 -0.114124 0.198795 0.042247 + 98 H 8 X 0.000000 0.000000 0.000000 0.000000 + 99 H 8 Y 0.133805 0.040195 0.409949 0.277471 + 100 H 8 Z -0.231757 -0.455393 -0.038070 0.160198 + 101 H 9 S 0.000000 0.595213 -0.001462 0.538754 + 102 H 9 S 0.000000 0.229223 -0.000563 0.042247 + 103 H 9 X 0.000000 0.000000 0.000000 0.000000 + 104 H 9 Y -0.267610 0.001174 0.477922 -0.000000 + 105 H 9 Z -0.000000 -0.387420 0.000952 -0.320396 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 1.37 TOTAL CPU TIME = 3.5 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 91.38% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00361 1.87152 + 2 C 1 S 0.69514 0.49826 + 3 C 1 S 0.34065 0.26658 + 4 C 1 X 0.44085 0.39679 + 5 C 1 Y 0.74635 0.65979 + 6 C 1 Z 0.73217 0.64925 + 7 C 1 X 0.32439 0.36649 + 8 C 1 Y 0.15508 0.31110 + 9 C 1 Z 0.10711 0.28568 + 10 C 1 XX 0.04095 0.08189 + 11 C 1 YY 0.01387 0.19893 + 12 C 1 ZZ 0.01451 0.20928 + 13 C 1 XY 0.02414 0.02612 + 14 C 1 XZ 0.05895 0.04951 + 15 C 1 YZ 0.00000 0.13103 + 16 C 2 S 2.00361 1.87132 + 17 C 2 S 0.69514 0.49821 + 18 C 2 S 0.34065 0.26646 + 19 C 2 X 0.44085 0.39679 + 20 C 2 Y 0.72508 0.64142 + 21 C 2 Z 0.75344 0.66714 + 22 C 2 X 0.32439 0.36649 + 23 C 2 Y 0.08312 0.27390 + 24 C 2 Z 0.17907 0.32311 + 25 C 2 XX 0.04375 0.08198 + 26 C 2 YY 0.02666 0.22990 + 27 C 2 ZZ 0.02895 0.21180 + 28 C 2 XY 0.00970 0.06121 + 29 C 2 XZ 0.04336 0.01442 + 30 C 2 YZ 0.00000 0.08759 + 31 C 3 S 2.00361 1.87152 + 32 C 3 S 0.69514 0.49826 + 33 C 3 S 0.34065 0.26658 + 34 C 3 X 0.44085 0.39679 + 35 C 3 Y 0.74635 0.65979 + 36 C 3 Z 0.73217 0.64925 + 37 C 3 X 0.32439 0.36649 + 38 C 3 Y 0.15508 0.31110 + 39 C 3 Z 0.10711 0.28568 + 40 C 3 XX 0.04095 0.08189 + 41 C 3 YY 0.01387 0.19893 + 42 C 3 ZZ 0.01451 0.20928 + 43 C 3 XY 0.02414 0.02612 + 44 C 3 XZ 0.05895 0.04951 + 45 C 3 YZ 0.00000 0.13103 + 46 N 4 S 2.00368 1.89472 + 47 N 4 S 0.77197 0.56626 + 48 N 4 S 0.78299 0.39474 + 49 N 4 X 0.63272 0.57964 + 50 N 4 Y 0.88939 0.82637 + 51 N 4 Z 0.78687 0.72280 + 52 N 4 X 0.54747 0.55166 + 53 N 4 Y 0.53829 0.55119 + 54 N 4 Z 0.36966 0.44131 + 55 N 4 XX 0.01491 0.14690 + 56 N 4 YY 0.00809 0.17837 + 57 N 4 ZZ 0.00682 0.19433 + 58 N 4 XY 0.00536 0.00819 + 59 N 4 XZ 0.01034 0.00989 + 60 N 4 YZ 0.00000 0.02484 + 61 N 5 S 2.00368 1.89472 + 62 N 5 S 0.77197 0.56626 + 63 N 5 S 0.78299 0.39474 + 64 N 5 X 0.63272 0.57964 + 65 N 5 Y 0.88939 0.82637 + 66 N 5 Z 0.78687 0.72280 + 67 N 5 X 0.54747 0.55166 + 68 N 5 Y 0.53829 0.55119 + 69 N 5 Z 0.36966 0.44131 + 70 N 5 XX 0.01491 0.14690 + 71 N 5 YY 0.00809 0.17837 + 72 N 5 ZZ 0.00682 0.19433 + 73 N 5 XY 0.00536 0.00819 + 74 N 5 XZ 0.01034 0.00989 + 75 N 5 YZ 0.00000 0.02484 + 76 N 6 S 2.00368 1.89352 + 77 N 6 S 0.77197 0.56346 + 78 N 6 S 0.78299 0.39327 + 79 N 6 X 0.63272 0.57964 + 80 N 6 Y 0.73561 0.65941 + 81 N 6 Z 0.94065 0.89142 + 82 N 6 X 0.54747 0.55166 + 83 N 6 Y 0.28535 0.38338 + 84 N 6 Z 0.62260 0.61455 + 85 N 6 XX 0.00566 0.14562 + 86 N 6 YY 0.00648 0.19130 + 87 N 6 ZZ 0.00463 0.16429 + 88 N 6 XY 0.00755 0.01073 + 89 N 6 XZ 0.02120 0.00734 + 90 N 6 YZ 0.00000 0.03985 + 91 H 7 S 0.76473 0.60826 + 92 H 7 S 0.13859 0.23244 + 93 H 7 X 0.00373 0.01172 + 94 H 7 Y 0.01878 0.03717 + 95 H 7 Z 0.00780 0.01849 + 96 H 8 S 0.76473 0.60826 + 97 H 8 S 0.13859 0.23244 + 98 H 8 X 0.00373 0.01172 + 99 H 8 Y 0.01878 0.03717 + 100 H 8 Z 0.00780 0.01849 + 101 H 9 S 0.76473 0.61460 + 102 H 9 S 0.13859 0.23290 + 103 H 9 X 0.00373 0.01172 + 104 H 9 Y 0.00232 0.00956 + 105 H 9 Z 0.02426 0.04702 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.3895773 + 2 -0.0892527 4.3895773 + 3 -0.0892527 -0.0892527 4.3895773 + 4 0.5327807 0.5327807 -0.0161991 6.5032351 + 5 -0.0161991 0.5327807 0.5327807 -0.0634639 6.5032351 + 6 0.5327807 -0.0161991 0.5327807 -0.0634638 -0.0634638 + 7 0.0031555 0.0031555 0.4310331 -0.0002491 -0.0284162 + 8 0.4310331 0.0031555 0.0031555 -0.0284162 -0.0002491 + 9 0.0031555 0.4310331 0.0031555 -0.0284162 -0.0284162 + + 6 7 8 9 + + 6 6.5032351 + 7 -0.0284162 0.5537783 + 8 -0.0284162 -0.0002037 0.5537783 + 9 -0.0002491 -0.0002037 -0.0002037 0.5537783 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.697778 0.302222 6.002217 -0.002217 + 2 C 5.697778 0.302222 5.991744 0.008256 + 3 C 5.697778 0.302222 6.002217 -0.002217 + 4 N 7.368588 -0.368588 7.091205 -0.091205 + 5 N 7.368588 -0.368588 7.091205 -0.091205 + 6 N 7.368588 -0.368588 7.089438 -0.089438 + 7 H 0.933633 0.066367 0.908081 0.091919 + 8 H 0.933633 0.066367 0.908081 0.091919 + 9 H 0.933634 0.066366 0.915812 0.084188 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 + 2 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 + 3 C 3.04 2.51 0.15 0.00 0.00 0.00 0.00 5.70 + 4 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37 + 7 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + 8 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + 9 H 0.90 0.03 0.00 0.00 0.00 0.00 0.00 0.93 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 4 1.334 1.487 1 5 2.664 0.068 1 6 1.334 1.487 + 1 8 1.081 0.988 2 4 1.334 1.487 2 5 1.334 1.487 + 2 6 2.664 0.068 2 9 1.081 0.988 3 4 2.664 0.068 + 3 5 1.334 1.487 3 6 1.334 1.487 3 7 1.081 0.988 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.047 4.047 -0.000 + 2 C 4.047 4.047 -0.000 + 3 C 4.047 4.047 0.000 + 4 N 3.034 3.034 0.000 + 5 N 3.034 3.034 -0.000 + 6 N 3.034 3.034 -0.000 + 7 H 0.995 0.995 0.000 + 8 H 0.995 0.995 -0.000 + 9 H 0.995 0.995 0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.5 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 90.70% + + --------------------------- + COUPLED CLUSTER CALCULATION + --------------------------- + CCTYP =CR-CCL + TOTAL NUMBER OF MOS = 99 + NUMBER OF OCCUPIED MOS = 21 + NUMBER OF FROZEN CORE MOS = 6 + NUMBER OF FROZEN VIRTUAL MOS = 0 + MAXIMUM CC ITERATIONS = 30 + MAXIMUM DIIS ITERATIONS = 5 + CONVERGENCE CRITERION FOR CC = 7 + AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 6 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 99 + TOTAL NUMBER OF MOLECULAR ORBITALS = 99 + TOTAL NUMBER OF ATOMIC ORBITALS = 105 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE READ IN FROM DISK... + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -335.7971738208 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 40000000 + # OF WORDS NEEDED = 54457562 + + PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: + MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS + MAXIMUM= 54457562 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS + ( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) + THIS RUN USES= 27578612 WORDS, + DISTRIBUTING 2 PASSES EACH CONTAINING 47 ORBITALS OVER 1 PROCESSORS. + + CHOOSING SEGMENTED PARTIAL TRANSFORMATION... + PASS # 1 TOOK 2.41 SECONDS. + PASS # 2 TOOK 2.92 SECONDS. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4466636 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 5.44 TOTAL CPU TIME = 8.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 95.52% + + CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. + + ----------------------- + COUPLED-CLUSTER PROGRAM + ----------------------- + + ------------------------------------------------------- + P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL + ------------------------------------------------------- + + ***************************************************************** + THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER + OPTIONS: + + CCTYP = LCCD, CCD, CCSD, CCSD(T) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002). + + CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). + + CCTYP = EOM-CCSD, CR-EOM + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + + CCTYP = CR-CCL + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, + 224105-1 - 224105-10 (2005). + + CCTYP = CR-EOML + P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, + COMP. PHYS. COMMUN. 149, 71-96 (2002); + P. PIECUCH, J. R. GOUR, AND M. WLOCH, + INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); + K. KOWALSKI AND P. PIECUCH, + J. CHEM. PHYS. 120, 1715-1738 (2004). + + IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE + OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE + + M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, + J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). + ***************************************************************** + + + THE FOLLOWING CALCULATIONS WILL BE PERFORMED: + CCSD + + THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD + THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. + CONVERGENCE THRESHOLD: 1.0E-07 + MAXIMUM NUMBER OF ITERATIONS: 30 + + MEMORY TO BE USED IN CC INTEGRAL SORTING IS 37519608 WORDS. + THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7622832 WORDS. + 4466636 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: + 3656 [IJ|KL] TYPE, 67329 [AJ|KL] TYPE, + 175551 [AB|IJ] TYPE, 322424 [IA|BJ] TYPE, + 1683268 [AB|CI] TYPE, 2214408 [AB|CD] TYPE. + TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. + ....... DONE WITH CC INTEGRAL PREPARATION ....... + STEP CPU TIME = 1.42 TOTAL CPU TIME = 10.4 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 96.02% + + MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 13392126 WORDS. + ITER: 1 CCSD CORR. ENERGY: -0.8410464215 CONV.: 1.5353E-02 + ITER: 2 CCSD CORR. ENERGY: -0.8614132870 CONV.: -8.1608E-03 + ITER: 3 CCSD CORR. ENERGY: -0.8623505926 CONV.: -2.0590E-03 + ITER: 4 CCSD CORR. ENERGY: -0.8641951024 CONV.: -2.7292E-02 + ITER: 5 CCSD CORR. ENERGY: -0.8642524232 CONV.: -2.7133E-02 + ITER: 6 CCSD CORR. ENERGY: -0.8647272024 CONV.: -2.6019E-02 + ITER: 7 CCSD CORR. ENERGY: -0.8693659991 CONV.: -1.2951E-02 + ITER: 8 CCSD CORR. ENERGY: -0.8739717188 CONV.: 6.5739E-04 + ITER: 9 CCSD CORR. ENERGY: -0.8737718145 CONV.: -1.1751E-04 + ITER: 10 CCSD CORR. ENERGY: -0.8738152334 CONV.: 5.0309E-05 + ITER: 11 CCSD CORR. ENERGY: -0.8738156488 CONV.: -9.6398E-06 + ITER: 12 CCSD CORR. ENERGY: -0.8738201756 CONV.: 5.5098E-06 + ITER: 13 CCSD CORR. ENERGY: -0.8738196621 CONV.: 1.6413E-06 + ITER: 14 CCSD CORR. ENERGY: -0.8738197942 CONV.: -3.9330E-07 + ITER: 15 CCSD CORR. ENERGY: -0.8738198338 CONV.: 2.2181E-07 + ITER: 16 CCSD CORR. ENERGY: -0.8738198571 CONV.: 1.1712E-07 + ITER: 17 CCSD CORR. ENERGY: -0.8738198802 CONV.: 6.5879E-08 + ITER: 18 CCSD CORR. ENERGY: -0.8738198855 CONV.: 6.5879E-08 + + THE CCSD ITERATIONS HAVE CONVERGED + + MBPT(2) CORRELATION ENERGY: -0.8505192640 + CCSD CORRELATION ENERGY: -0.8738198855 + + T1 DIAGNOSTIC = 0.01696429 + NORM OF THE T1 VECTOR= 0.09291723 + NORM OF THE T2 VECTOR= 0.50619208 + + THE FIVE LARGEST T1 AMPLITUDES ARE: + T1 AMPLITUDE IS -0.048353 FOR I= 20 -> A= 23 + T1 AMPLITUDE IS 0.048353 FOR I= 21 -> A= 22 + T1 AMPLITUDE IS -0.018462 FOR I= 20 -> A= 38 + T1 AMPLITUDE IS -0.018462 FOR I= 21 -> A= 39 + T1 AMPLITUDE IS -0.017543 FOR I= 16 -> A= 34 + + THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: + T2 AMPLITUDE IS -0.083286 FOR I,J= 21 21 -> A,B= 22 22 + T2 AMPLITUDE IS -0.083286 FOR I,J= 20 20 -> A,B= 23 23 + T2 AMPLITUDE IS 0.050121 FOR I,J= 20 21 -> A,B= 22 23 + T2 AMPLITUDE IS 0.038073 FOR I,J= 16 21 -> A,B= 22 27 + T2 AMPLITUDE IS -0.038073 FOR I,J= 16 20 -> A,B= 23 27 + PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES + EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. + + ....... DONE WITH CC AMPLITUDE ITERATIONS ....... + STEP CPU TIME = 53.04 TOTAL CPU TIME = 63.4 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 64.2 SECONDS, CPU UTILIZATION IS 98.78% + + SUMMARY OF RESULTS + + REFERENCE ENERGY: -278.7173194035 + MBPT(2) ENERGY: -279.5678386675 CORR.E= -0.8505192640 + CCSD ENERGY: -279.5911392890 CORR.E= -0.8738198855 + + THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO + CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... + + + -------------------------- + EQUATION-OF-MOTION PROGRAM + -------------------------- + + ------------------------------------------------------- + K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL + ------------------------------------------------------- + + CARRYING OUT CR-CCL CALCULATION. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 8962902 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 16081182 WORDS. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 9226152 WORDS. + THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. + MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 9489402 WORDS. + MEMORY USAGE BY WDEX: 8962902 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY INTQUAT2: 11700702 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY BAR3: 3046680 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY DENR3: 1915437 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY DENCI3: 1909035 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY EXTIB: 4107870 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY LAMBDIIS: 18556033 NEEDED, 39999907 AVAILABLE + + SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS + + ITR CONVERG. + 1 0.036201432 + 2 0.006968982 + 3 0.002939880 + 4 0.001024447 + 5 0.000455082 + 6 0.000220317 + 7 0.000085780 + 8 0.000013479 + 9 0.000005166 + 10 0.000002204 + 11 0.000000848 + 12 0.000000269 + 13 0.000000112 + 14 0.000000057 + SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A + THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE + LA2= -0.0777736262 FOR I,J -> A,B = 14 14 17 17 + LA2= -0.0777736271 FOR I,J -> A,B = 15 15 16 16 + MEMORY USAGE BY DAVPR: 13075687 NEEDED, 39999907 AVAILABLE + MEMORY USAGE BY D.M. CALC.: 6057741 NEEDED, 39999907 AVAILABLE + + + GROUND STATE CCSD PROPERTIES + ---------------------------- + + X-COMPONENT Y-COMPONENT Z-COMPONENT + ----------- ----------- ----------- + --------------------------------------------------------------------- + CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000014 + --------------------------------------------------------------------- + THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS + 1.9822 1.9787 1.9787 1.9690 1.9690 1.9683 1.9593 1.9611 1.9611 1.9476 + 1.9606 1.9539 1.9539 1.9204 1.9204 0.0679 0.0679 0.0218 0.0195 0.0195 + 0.0430 0.0252 0.0252 0.0093 0.0098 0.0322 0.0322 0.0066 0.0071 0.0071 + 0.0027 0.0071 0.0071 0.0131 0.0131 0.0001 0.0001 0.0270 0.0198 0.0115 + 0.0063 0.0063 0.0071 0.0046 0.0046 0.0074 0.0002 0.0002 0.0007 0.0078 + 0.0061 0.0061 0.0002 0.0054 0.0054 0.0013 0.0009 0.0009 0.0023 0.0031 + 0.0031 0.0023 0.0003 0.0003 0.0006 0.0013 0.0013 0.0007 0.0007 0.0008 + 0.0012 0.0012 0.0019 0.0019 0.0031 0.0031 0.0004 0.0015 0.0015 0.0015 + 0.0006 0.0006 0.0030 0.0009 0.0012 0.0012 0.0001 0.0027 0.0027 0.0005 + 0.0004 0.0004 0.0002 + THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS + THERE ARE 29.38 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) + THERE ARE 0.62 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) + SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. + + RIGHT EOM-CC NATURAL ORBITALS + ----------------------------- + NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, + BUT ARE NOT PRINTED OUT. + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + A A A A A + 1 C 1 S 0.000032 0.000031 0.000257 -0.380636 0.723740 + 2 C 1 S -0.000034 -0.000033 0.000274 -0.001333 0.002534 + 3 C 1 S 0.001269 0.001230 0.002950 0.001596 -0.003032 + 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 1 Y -0.000019 -0.000034 -0.000019 -0.000175 0.000200 + 6 C 1 Z -0.000029 -0.000001 -0.000011 0.000026 0.000182 + 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 C 1 Y 0.000459 0.001540 0.001220 0.000220 -0.000246 + 9 C 1 Z 0.001529 -0.000415 0.000704 -0.000035 -0.000228 + 10 C 1 XX 0.000122 0.000118 0.000242 0.000308 -0.000585 + 11 C 1 YY 0.000358 -0.000307 0.000142 -0.000252 0.000172 + 12 C 1 ZZ -0.000481 0.000189 -0.000384 -0.000056 0.000413 + 13 C 1 XY 0.000000 0.000000 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-0.047197 -0.000000 + 81 N 6 Z 0.000000 0.013767 -0.000102 0.010755 + 82 N 6 X -0.000000 -0.000000 -0.000000 -0.000000 + 83 N 6 Y -3.349042 0.006318 0.835890 -0.000000 + 84 N 6 Z -0.000000 0.332364 -0.002458 -0.991342 + 85 N 6 XX 0.000000 -0.146627 0.001085 0.167330 + 86 N 6 YY -0.000000 0.094829 -0.000701 -0.107571 + 87 N 6 ZZ -0.000000 0.051799 -0.000383 -0.059760 + 88 N 6 XY -0.000000 0.000000 -0.000000 -0.000000 + 89 N 6 XZ -0.000000 -0.000000 -0.000000 -0.000000 + 90 N 6 YZ -0.165918 0.000555 0.073392 -0.000000 + 91 H 7 S -0.000000 0.429077 0.730447 -0.458885 + 92 H 7 S 0.000001 1.281887 2.182244 -1.489919 + 93 H 7 X -0.000000 0.000000 -0.000000 0.000000 + 94 H 7 Y 0.217401 -0.489132 -0.756536 0.610446 + 95 H 7 Z 0.376549 0.205597 0.481894 -0.352441 + 96 H 8 S 0.000000 0.417987 -0.736712 -0.458885 + 97 H 8 S -0.000001 1.248755 -2.200962 -1.489920 + 98 H 8 X -0.000000 0.000000 0.000000 -0.000000 + 99 H 8 Y 0.217401 0.477642 -0.763687 -0.610446 + 100 H 8 Z -0.376549 0.198289 -0.484881 -0.352441 + 101 H 9 S 0.000000 -0.847064 0.006266 -0.458885 + 102 H 9 S -0.000000 -2.530642 0.018719 -1.489920 + 103 H 9 X 0.000000 0.000000 0.000000 -0.000000 + 104 H 9 Y -0.434802 0.000583 0.077140 -0.000000 + 105 H 9 Z -0.000000 1.039194 -0.007687 0.704882 + ... END OF RIGHT EOM NATURAL ORBITALS ... + ..... DONE WITH EOM-CCSD ..... + STEP CPU TIME = 37.68 TOTAL CPU TIME = 101.1 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 102.3 SECONDS, CPU UTILIZATION IS 98.86% + + EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM + TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS + + ------------------ ------------------- + CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH + ------------------ ------------------- + + A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED + + BEGINNING TRIPLES CORRECTION FOR STATE 0 + MEMORY REQUIRED FOR XINTQUA= 17714502 + MEMORY REQUIRED FOR XINTRIPL= 17452422 + MEMORY REQUIRED FOR XINTRIH= 11122722 + MEMORY REQUIRED FOR DEN12CR= 2740140 MTRIP= 1 + MEMORY REQUIRED FOR XT3WT2NNN= 30650097 MTRIP= 1 + LAMBDA CORRECTION FOR ROOT NO. 0 + THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE + + GROUND STATE CCSD TOTAL ENERGY= -279.5911392890 + + MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS + [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); + P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. + 418, 463 (2005)] + + GROUND STATE CR-CC(2,3),A CORRECTION -0.033673, TOTAL E= -279.6248119636 + GROUND STATE CR-CC(2,3),B CORRECTION -0.031700, TOTAL E= -279.6228397711 + GROUND STATE CR-CC(2,3),C CORRECTION -0.038687, TOTAL E= -279.6298267875 + GROUND STATE CR-CC(2,3),D CORRECTION -0.038648, TOTAL E= -279.6297873340 + + CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. + CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) + + ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS + [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] + + GROUND STATE CR-CCSD(T)IA CORRECTION -0.023023, TOTAL E= -279.6141621594 + GROUND STATE CR-CCSD(T)IB CORRECTION -0.021577, TOTAL E= -279.6127163493 + GROUND STATE CR-CCSD(T)IC CORRECTION -0.026677, TOTAL E= -279.6178164322 + GROUND STATE CR-CCSD(T)ID CORRECTION -0.026647, TOTAL E= -279.6177859908 + GROUND STATE CR-CCSD(T)IIA CORRECTION -0.024566, TOTAL E= -279.6157048509 + GROUND STATE CR-CCSD(T)IIB CORRECTION -0.023115, TOTAL E= -279.6142539506 + GROUND STATE CR-CCSD(T)IIC CORRECTION -0.028233, TOTAL E= -279.6193719712 + GROUND STATE CR-CCSD(T)IID CORRECTION -0.028202, TOTAL E= -279.6193414222 + + SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS + + THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D + + CCSD ENERGY: -279.5911392890 CORR.E= -0.8738198855 + CR-CC(2,3),A OR CCSD(2)_T ENERGY: -279.6248119636 CORR.E= -0.9074925601 + CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -279.6297873340 CORR.E= -0.9124679305 + CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 120.3 + + .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... + STEP CPU TIME = 120.26 TOTAL CPU TIME = 221.3 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 222.6 SECONDS, CPU UTILIZATION IS 99.43% + + -------------------------------------- + CCSD PROPERTIES...FOR THE GROUND STATE + USING THE EXPECTATION VALUE DENSITY + -------------------------------------- + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 2.00361 1.87170 + 2 C 1 S 0.69977 0.50124 + 3 C 1 S 0.34837 0.26659 + 4 C 1 X 0.51193 0.46126 + 5 C 1 Y 0.74266 0.65346 + 6 C 1 Z 0.72585 0.64138 + 7 C 1 X 0.33818 0.36999 + 8 C 1 Y 0.16101 0.31074 + 9 C 1 Z 0.13441 0.28955 + 10 C 1 XX 0.04172 0.08783 + 11 C 1 YY 0.01606 0.19697 + 12 C 1 ZZ 0.01628 0.20689 + 13 C 1 XY 0.02396 0.02642 + 14 C 1 XZ 0.06045 0.04613 + 15 C 1 YZ 0.00000 0.13469 + 16 C 2 S 2.00361 1.87150 + 17 C 2 S 0.69977 0.50118 + 18 C 2 S 0.34837 0.26648 + 19 C 2 X 0.51193 0.46126 + 20 C 2 Y 0.71744 0.63249 + 21 C 2 Z 0.75107 0.66192 + 22 C 2 X 0.33818 0.36999 + 23 C 2 Y 0.12110 0.27979 + 24 C 2 Z 0.17431 0.32070 + 25 C 2 XX 0.04623 0.08791 + 26 C 2 YY 0.02892 0.22802 + 27 C 2 ZZ 0.02780 0.21065 + 28 C 2 XY 0.01243 0.05599 + 29 C 2 XZ 0.04308 0.01656 + 30 C 2 YZ 0.00000 0.09012 + 31 C 3 S 2.00361 1.87170 + 32 C 3 S 0.69977 0.50124 + 33 C 3 S 0.34837 0.26659 + 34 C 3 X 0.51193 0.46126 + 35 C 3 Y 0.74266 0.65346 + 36 C 3 Z 0.72585 0.64138 + 37 C 3 X 0.33818 0.36999 + 38 C 3 Y 0.16101 0.31074 + 39 C 3 Z 0.13441 0.28955 + 40 C 3 XX 0.04172 0.08783 + 41 C 3 YY 0.01606 0.19697 + 42 C 3 ZZ 0.01628 0.20689 + 43 C 3 XY 0.02396 0.02642 + 44 C 3 XZ 0.06045 0.04613 + 45 C 3 YZ 0.00000 0.13469 + 46 N 4 S 2.00369 1.89495 + 47 N 4 S 0.78952 0.57417 + 48 N 4 S 0.73219 0.38877 + 49 N 4 X 0.62959 0.57310 + 50 N 4 Y 0.88324 0.81756 + 51 N 4 Z 0.79379 0.72548 + 52 N 4 X 0.46701 0.49216 + 53 N 4 Y 0.51768 0.54241 + 54 N 4 Z 0.34830 0.43390 + 55 N 4 XX 0.01770 0.15022 + 56 N 4 YY 0.01157 0.17761 + 57 N 4 ZZ 0.01097 0.19313 + 58 N 4 XY 0.01008 0.01332 + 59 N 4 XZ 0.01451 0.01589 + 60 N 4 YZ 0.00000 0.02986 + 61 N 5 S 2.00369 1.89495 + 62 N 5 S 0.78952 0.57417 + 63 N 5 S 0.73219 0.38877 + 64 N 5 X 0.62959 0.57310 + 65 N 5 Y 0.88324 0.81756 + 66 N 5 Z 0.79379 0.72548 + 67 N 5 X 0.46701 0.49216 + 68 N 5 Y 0.51768 0.54241 + 69 N 5 Z 0.34830 0.43390 + 70 N 5 XX 0.01770 0.15022 + 71 N 5 YY 0.01157 0.17761 + 72 N 5 ZZ 0.01097 0.19313 + 73 N 5 XY 0.01008 0.01332 + 74 N 5 XZ 0.01451 0.01589 + 75 N 5 YZ 0.00000 0.02986 + 76 N 6 S 2.00369 1.89374 + 77 N 6 S 0.78952 0.57135 + 78 N 6 S 0.73219 0.38731 + 79 N 6 X 0.62959 0.57310 + 80 N 6 Y 0.74907 0.66785 + 81 N 6 Z 0.92796 0.87665 + 82 N 6 X 0.46701 0.49216 + 83 N 6 Y 0.26360 0.37669 + 84 N 6 Z 0.60238 0.60495 + 85 N 6 XX 0.01047 0.14894 + 86 N 6 YY 0.01016 0.19045 + 87 N 6 ZZ 0.00964 0.16431 + 88 N 6 XY 0.01141 0.01717 + 89 N 6 XZ 0.02314 0.01204 + 90 N 6 YZ 0.00000 0.04390 + 91 H 7 S 0.75698 0.60082 + 92 H 7 S 0.15721 0.23801 + 93 H 7 X 0.00608 0.01580 + 94 H 7 Y 0.01730 0.03882 + 95 H 7 Z 0.00835 0.02081 + 96 H 8 S 0.75698 0.60082 + 97 H 8 S 0.15721 0.23801 + 98 H 8 X 0.00608 0.01580 + 99 H 8 Y 0.01730 0.03882 + 100 H 8 Z 0.00835 0.02081 + 101 H 9 S 0.75698 0.60700 + 102 H 9 S 0.15721 0.23847 + 103 H 9 X 0.00608 0.01580 + 104 H 9 Y 0.00387 0.01209 + 105 H 9 Z 0.02178 0.04821 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 4.6471996 + 2 -0.0984572 4.6471996 + 3 -0.0984572 -0.0984572 4.6471996 + 4 0.4942352 0.4942352 -0.0167531 6.4441127 + 5 -0.0167531 0.4942352 0.4942352 -0.0628664 6.4441127 + 6 0.4942352 -0.0167531 0.4942352 -0.0628664 -0.0628664 + 7 0.0033572 0.0033572 0.3955299 -0.0002377 -0.0300123 + 8 0.3955299 0.0033572 0.0033572 -0.0300123 -0.0002377 + 9 0.0033572 0.3955299 0.0033572 -0.0300123 -0.0300123 + + 6 7 8 9 + + 6 6.4441127 + 7 -0.0300123 0.6045036 + 8 -0.0300123 -0.0002837 0.6045036 + 9 -0.0002377 -0.0002837 -0.0002837 0.6045036 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 5.824247 0.175753 6.064850 -0.064850 + 2 C 5.824247 0.175753 6.054567 -0.054567 + 3 C 5.824247 0.175753 6.064850 -0.064850 + 4 N 7.229835 -0.229835 7.022515 -0.022515 + 5 N 7.229835 -0.229835 7.022515 -0.022515 + 6 N 7.229835 -0.229835 7.020603 -0.020603 + 7 H 0.945918 0.054082 0.914261 0.085739 + 8 H 0.945918 0.054082 0.914261 0.085739 + 9 H 0.945918 0.054082 0.921578 0.078422 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.05 2.61 0.16 0.00 0.00 0.00 0.00 5.82 + 2 C 3.05 2.61 0.16 0.00 0.00 0.00 0.00 5.82 + 3 C 3.05 2.61 0.16 0.00 0.00 0.00 0.00 5.82 + 4 N 3.53 3.64 0.06 0.00 0.00 0.00 0.00 7.23 + 5 N 3.53 3.64 0.06 0.00 0.00 0.00 0.00 7.23 + 6 N 3.53 3.64 0.06 0.00 0.00 0.00 0.00 7.23 + 7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 8 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + 9 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.95 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 4 1.334 1.418 1 5 2.664 0.063 1 6 1.334 1.418 + 1 8 1.081 0.934 2 4 1.334 1.418 2 5 1.334 1.418 + 2 6 2.664 0.063 2 9 1.081 0.934 3 4 2.664 0.063 + 3 5 1.334 1.418 3 6 1.334 1.418 3 7 1.081 0.934 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 4.198 3.851 0.347 + 2 C 4.198 3.851 0.347 + 3 C 4.198 3.851 0.347 + 4 N 3.289 2.894 0.395 + 5 N 3.289 2.894 0.395 + 6 N 3.289 2.894 0.395 + 7 H 1.007 0.945 0.063 + 8 H 1.007 0.945 0.063 + 9 H 1.007 0.945 0.063 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 -0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 221.4 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 222.6 SECONDS, CPU UTILIZATION IS 99.43% + 37519701 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:44:50 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 211.220 + 10.156 = 221.376 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node compute-1-7.local were: +-rw-rw-r-- 1 scemama scemama 593138 Jul 26 16:44 /state/partition1/1174843/triazine.dat +-rw-rw-r-- 1 scemama scemama 975 Jul 26 16:41 /state/partition1/1174843/triazine.F05 +-rw-rw-r-- 1 scemama scemama 91628144 Jul 26 16:41 /state/partition1/1174843/triazine.F08 +-rw-rw-r-- 1 scemama scemama 53679744 Jul 26 16:41 /state/partition1/1174843/triazine.F09 +-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:44 /state/partition1/1174843/triazine.F10 +-rw-rw-r-- 1 scemama scemama 11658240 Jul 26 16:42 /state/partition1/1174843/triazine.F70 +-rw-rw-r-- 1 scemama scemama 109605600 Jul 26 16:42 /state/partition1/1174843/triazine.F71 +-rw-rw-r-- 1 scemama scemama 888361344 Jul 26 16:41 /state/partition1/1174843/triazine.F72 +-rw-rw-r-- 1 scemama scemama 65520 Jul 26 16:42 /state/partition1/1174843/triazine.F73 +-rw-rw-r-- 1 scemama scemama 153316800 Jul 26 16:42 /state/partition1/1174843/triazine.F74 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:41 /state/partition1/1174843/triazine.F75 +-rw-rw-r-- 1 scemama scemama 10530000 Jul 26 16:43 /state/partition1/1174843/triazine.F76 +-rw-rw-r-- 1 scemama scemama 284731200 Jul 26 16:42 /state/partition1/1174843/triazine.F77 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F80 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F81 +-rw-rw-r-- 1 scemama scemama 10951200 Jul 26 16:42 /state/partition1/1174843/triazine.F82 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F83 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F84 +-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:42 /state/partition1/1174843/triazine.F85 +-rw-rw-r-- 1 scemama scemama 296120448 Jul 26 16:42 /state/partition1/1174843/triazine.F86 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F87 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F88 +-rw-rw-r-- 1 scemama scemama 10960560 Jul 26 16:42 /state/partition1/1174843/triazine.F89 +-rw-rw-r-- 1 scemama scemama 778752 Jul 26 16:42 /state/partition1/1174843/triazine.F90 +-rw-rw-r-- 1 scemama scemama 2920320 Jul 26 16:42 /state/partition1/1174843/triazine.F91 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F92 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F93 +-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:42 /state/partition1/1174843/triazine.F94 +-rw-rw-r-- 1 scemama scemama 46800 Jul 26 16:42 /state/partition1/1174843/triazine.F95 +-rw-rw-r-- 1 scemama scemama 54756000 Jul 26 16:42 /state/partition1/1174843/triazine.F96 +-rw-rw-r-- 1 scemama scemama 21921120 Jul 26 16:42 /state/partition1/1174843/triazine.F97 +-rw-rw-r-- 1 scemama scemama 46800 Jul 26 16:42 /state/partition1/1174843/triazine.F98 +-rw-rw-r-- 1 scemama scemama 54756000 Jul 26 16:42 /state/partition1/1174843/triazine.F99