Entering Gaussian System, Link 0=g09 Input=H3COH.inp Output=H3COH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-133019.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ------------------------------------- #p ROCCSD(T) cc-pV5Z pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 3 15:23:03 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 AB H 1 AH3 2 H3AB H 2 BH9 1 H9BA 3 180. 0 X 1 1. 2 BAH12 3 180. 0 H 1 AH1 5 H1AH2 2 90. 0 H 1 AH1 5 H1AH2 2 -90. 0 Variables: AB 1.41527 AH1 1.10037 AH3 1.09348 BH9 0.96129 H1AH2 54.13726 BAH12 131.3151 H3AB 106.94071 H9BA 107.85114 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 12 16 1 1 1 1 AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Apr 3 15:23:03 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415268 3 1 0 1.046033 0.000000 -0.318621 4 1 0 -0.915011 0.000000 1.709947 5 1 0 -0.484190 -0.891768 -0.425597 6 1 0 -0.484190 0.891768 -0.425597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415268 0.000000 3 H 1.093482 2.024983 0.000000 4 H 1.939372 0.961292 2.821486 0.000000 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046520 0.659015 0.000000 2 8 0 -0.046520 -0.756253 0.000000 3 1 0 -1.092552 0.977636 0.000000 4 1 0 0.868491 -1.050932 0.000000 5 1 0 0.437670 1.084612 0.891768 6 1 0 0.437670 1.084612 -0.891768 --------------------------------------------------------------------- Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 Leave Link 202 at Wed Apr 3 15:23:03 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 8 primitive shells out of 156 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 0.9677000000D+05 0.4625203266D-04 0.1450000000D+05 0.3324069183D-03 0.3300000000D+04 0.1767277677D-02 0.9358000000D+03 0.7354171702D-02 0.3062000000D+03 0.2611963959D-01 0.1113000000D+03 0.7807287867D-01 0.4390000000D+02 0.1959607249D+00 0.1840000000D+02 0.3683568961D+00 0.8054000000D+01 0.4404591813D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 0.9358000000D+03 -0.5149307386D-04 0.3062000000D+03 -0.1884316386D-03 0.1113000000D+03 -0.2667334384D-02 0.4390000000D+02 -0.1333849355D-01 0.1840000000D+02 -0.7549891227D-01 0.8054000000D+01 -0.2599952349D+00 0.3637000000D+01 -0.6974918333D+00 Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 -0.087909850439 1.245358447892 0.000000000000 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 0.1018000000D+03 0.6748259919D-02 0.2404000000D+02 0.5283486105D-01 0.7571000000D+01 0.2398548186D+00 0.2732000000D+01 0.7877211236D+00 Atom C1 Shell 8 P 1 bf 10 - 12 -0.087909850439 1.245358447892 0.000000000000 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 -0.087909850439 1.245358447892 0.000000000000 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 -0.087909850439 1.245358447892 0.000000000000 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 -0.087909850439 1.245358447892 0.000000000000 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 -0.087909850439 1.245358447892 0.000000000000 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 -0.087909850439 1.245358447892 0.000000000000 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 -0.087909850439 1.245358447892 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 -0.087909850439 1.245358447892 0.000000000000 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 -0.087909850439 1.245358447892 0.000000000000 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 -0.087909850439 1.245358447892 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 -0.087909850439 1.245358447892 0.000000000000 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 -0.087909850439 1.245358447892 0.000000000000 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 -0.087909850439 1.245358447892 0.000000000000 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 -0.087909850439 1.245358447892 0.000000000000 0.1259000000D+01 0.1000000000D+01 Atom O2 Shell 22 S 9 bf 92 - 92 -0.087909850439 -1.429110438950 0.000000000000 0.1642000000D+06 0.4491125664D-04 0.2459000000D+05 0.3616241695D-03 0.5592000000D+04 0.1883394278D-02 0.1582000000D+04 0.7883170888D-02 0.5161000000D+03 0.2799225967D-01 0.1872000000D+03 0.8371422459D-01 0.7393000000D+02 0.2063506539D+00 0.3122000000D+02 0.3768974880D+00 0.1381000000D+02 0.4149014015D+00 Atom O2 Shell 23 S 7 bf 93 - 93 -0.087909850439 -1.429110438950 0.000000000000 0.1582000000D+04 -0.4284533954D-04 0.5161000000D+03 -0.2714396795D-03 0.1872000000D+03 -0.2950260819D-02 0.7393000000D+02 -0.1633497889D-01 0.3122000000D+02 -0.8525269497D-01 0.1381000000D+02 -0.2939748971D+00 0.6256000000D+01 -0.6542666235D+00 Atom O2 Shell 24 S 1 bf 94 - 94 -0.087909850439 -1.429110438950 0.000000000000 0.2776000000D+01 0.1000000000D+01 Atom O2 Shell 25 S 1 bf 95 - 95 -0.087909850439 -1.429110438950 0.000000000000 0.1138000000D+01 0.1000000000D+01 Atom O2 Shell 26 S 1 bf 96 - 96 -0.087909850439 -1.429110438950 0.000000000000 0.4600000000D+00 0.1000000000D+01 Atom O2 Shell 27 S 1 bf 97 - 97 -0.087909850439 -1.429110438950 0.000000000000 0.1829000000D+00 0.1000000000D+01 Atom O2 Shell 28 P 4 bf 98 - 100 -0.087909850439 -1.429110438950 0.000000000000 0.1955000000D+03 0.6274451512D-02 0.4616000000D+02 0.5049634833D-01 0.1458000000D+02 0.2389349411D+00 0.5296000000D+01 0.7889610158D+00 Atom O2 Shell 29 P 1 bf 101 - 103 -0.087909850439 -1.429110438950 0.000000000000 0.2094000000D+01 0.1000000000D+01 Atom O2 Shell 30 P 1 bf 104 - 106 -0.087909850439 -1.429110438950 0.000000000000 0.8471000000D+00 0.1000000000D+01 Atom O2 Shell 31 P 1 bf 107 - 109 -0.087909850439 -1.429110438950 0.000000000000 0.3368000000D+00 0.1000000000D+01 Atom O2 Shell 32 P 1 bf 110 - 112 -0.087909850439 -1.429110438950 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom O2 Shell 33 D 1 bf 113 - 117 -0.087909850439 -1.429110438950 0.000000000000 0.5879000000D+01 0.1000000000D+01 Atom O2 Shell 34 D 1 bf 118 - 122 -0.087909850439 -1.429110438950 0.000000000000 0.2307000000D+01 0.1000000000D+01 Atom O2 Shell 35 D 1 bf 123 - 127 -0.087909850439 -1.429110438950 0.000000000000 0.9050000000D+00 0.1000000000D+01 Atom O2 Shell 36 D 1 bf 128 - 132 -0.087909850439 -1.429110438950 0.000000000000 0.3550000000D+00 0.1000000000D+01 Atom O2 Shell 37 F 1 bf 133 - 139 -0.087909850439 -1.429110438950 0.000000000000 0.4016000000D+01 0.1000000000D+01 Atom O2 Shell 38 F 1 bf 140 - 146 -0.087909850439 -1.429110438950 0.000000000000 0.1554000000D+01 0.1000000000D+01 Atom O2 Shell 39 F 1 bf 147 - 153 -0.087909850439 -1.429110438950 0.000000000000 0.6010000000D+00 0.1000000000D+01 Atom O2 Shell 40 G 1 bf 154 - 162 -0.087909850439 -1.429110438950 0.000000000000 0.3350000000D+01 0.1000000000D+01 Atom O2 Shell 41 G 1 bf 163 - 171 -0.087909850439 -1.429110438950 0.000000000000 0.1189000000D+01 0.1000000000D+01 Atom O2 Shell 42 H 1 bf 172 - 182 -0.087909850439 -1.429110438950 0.000000000000 0.2319000000D+01 0.1000000000D+01 Atom H3 Shell 43 S 4 bf 183 - 183 -2.064624975089 1.847465053989 0.000000000000 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H3 Shell 44 S 1 bf 184 - 184 -2.064624975089 1.847465053989 0.000000000000 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 185 - 185 -2.064624975089 1.847465053989 0.000000000000 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 46 S 1 bf 186 - 186 -2.064624975089 1.847465053989 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 187 - 187 -2.064624975089 1.847465053989 0.000000000000 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 188 - 190 -2.064624975089 1.847465053989 0.000000000000 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 191 - 193 -2.064624975089 1.847465053989 0.000000000000 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 194 - 196 -2.064624975089 1.847465053989 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 197 - 199 -2.064624975089 1.847465053989 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 200 - 204 -2.064624975089 1.847465053989 0.000000000000 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 53 D 1 bf 205 - 209 -2.064624975089 1.847465053989 0.000000000000 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 210 - 214 -2.064624975089 1.847465053989 0.000000000000 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 55 F 1 bf 215 - 221 -2.064624975089 1.847465053989 0.000000000000 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 56 F 1 bf 222 - 228 -2.064624975089 1.847465053989 0.000000000000 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 57 G 1 bf 229 - 237 -2.064624975089 1.847465053989 0.000000000000 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 58 S 4 bf 238 - 238 1.641210976726 -1.985973206028 0.000000000000 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H4 Shell 59 S 1 bf 239 - 239 1.641210976726 -1.985973206028 0.000000000000 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 60 S 1 bf 240 - 240 1.641210976726 -1.985973206028 0.000000000000 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 61 S 1 bf 241 - 241 1.641210976726 -1.985973206028 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 62 S 1 bf 242 - 242 1.641210976726 -1.985973206028 0.000000000000 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 63 P 1 bf 243 - 245 1.641210976726 -1.985973206028 0.000000000000 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 64 P 1 bf 246 - 248 1.641210976726 -1.985973206028 0.000000000000 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 65 P 1 bf 249 - 251 1.641210976726 -1.985973206028 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 66 P 1 bf 252 - 254 1.641210976726 -1.985973206028 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 67 D 1 bf 255 - 259 1.641210976726 -1.985973206028 0.000000000000 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 68 D 1 bf 260 - 264 1.641210976726 -1.985973206028 0.000000000000 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 69 D 1 bf 265 - 269 1.641210976726 -1.985973206028 0.000000000000 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 70 F 1 bf 270 - 276 1.641210976726 -1.985973206028 0.000000000000 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 71 F 1 bf 277 - 283 1.641210976726 -1.985973206028 0.000000000000 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 72 G 1 bf 284 - 292 1.641210976726 -1.985973206028 0.000000000000 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 73 S 4 bf 293 - 293 0.827075952253 2.049620488145 1.685197975052 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H5 Shell 74 S 1 bf 294 - 294 0.827075952253 2.049620488145 1.685197975052 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 75 S 1 bf 295 - 295 0.827075952253 2.049620488145 1.685197975052 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 76 S 1 bf 296 - 296 0.827075952253 2.049620488145 1.685197975052 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 77 S 1 bf 297 - 297 0.827075952253 2.049620488145 1.685197975052 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 78 P 1 bf 298 - 300 0.827075952253 2.049620488145 1.685197975052 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 79 P 1 bf 301 - 303 0.827075952253 2.049620488145 1.685197975052 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 80 P 1 bf 304 - 306 0.827075952253 2.049620488145 1.685197975052 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 81 P 1 bf 307 - 309 0.827075952253 2.049620488145 1.685197975052 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 82 D 1 bf 310 - 314 0.827075952253 2.049620488145 1.685197975052 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 83 D 1 bf 315 - 319 0.827075952253 2.049620488145 1.685197975052 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 84 D 1 bf 320 - 324 0.827075952253 2.049620488145 1.685197975052 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 85 F 1 bf 325 - 331 0.827075952253 2.049620488145 1.685197975052 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 86 F 1 bf 332 - 338 0.827075952253 2.049620488145 1.685197975052 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 87 G 1 bf 339 - 347 0.827075952253 2.049620488145 1.685197975052 0.2358000000D+01 0.1000000000D+01 Atom H6 Shell 88 S 4 bf 348 - 348 0.827075952253 2.049620488145 -1.685197975052 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H6 Shell 89 S 1 bf 349 - 349 0.827075952253 2.049620488145 -1.685197975052 0.1283000000D+01 0.1000000000D+01 Atom H6 Shell 90 S 1 bf 350 - 350 0.827075952253 2.049620488145 -1.685197975052 0.4655000000D+00 0.1000000000D+01 Atom H6 Shell 91 S 1 bf 351 - 351 0.827075952253 2.049620488145 -1.685197975052 0.1811000000D+00 0.1000000000D+01 Atom H6 Shell 92 S 1 bf 352 - 352 0.827075952253 2.049620488145 -1.685197975052 0.7279000000D-01 0.1000000000D+01 Atom H6 Shell 93 P 1 bf 353 - 355 0.827075952253 2.049620488145 -1.685197975052 0.4516000000D+01 0.1000000000D+01 Atom H6 Shell 94 P 1 bf 356 - 358 0.827075952253 2.049620488145 -1.685197975052 0.1712000000D+01 0.1000000000D+01 Atom H6 Shell 95 P 1 bf 359 - 361 0.827075952253 2.049620488145 -1.685197975052 0.6490000000D+00 0.1000000000D+01 Atom H6 Shell 96 P 1 bf 362 - 364 0.827075952253 2.049620488145 -1.685197975052 0.2460000000D+00 0.1000000000D+01 Atom H6 Shell 97 D 1 bf 365 - 369 0.827075952253 2.049620488145 -1.685197975052 0.2950000000D+01 0.1000000000D+01 Atom H6 Shell 98 D 1 bf 370 - 374 0.827075952253 2.049620488145 -1.685197975052 0.1206000000D+01 0.1000000000D+01 Atom H6 Shell 99 D 1 bf 375 - 379 0.827075952253 2.049620488145 -1.685197975052 0.4930000000D+00 0.1000000000D+01 Atom H6 Shell 100 F 1 bf 380 - 386 0.827075952253 2.049620488145 -1.685197975052 0.2506000000D+01 0.1000000000D+01 Atom H6 Shell 101 F 1 bf 387 - 393 0.827075952253 2.049620488145 -1.685197975052 0.8750000000D+00 0.1000000000D+01 Atom H6 Shell 102 G 1 bf 394 - 402 0.827075952253 2.049620488145 -1.685197975052 0.2358000000D+01 0.1000000000D+01 There are 322 symmetry adapted cartesian basis functions of A' symmetry. There are 210 symmetry adapted cartesian basis functions of A" symmetry. There are 237 symmetry adapted basis functions of A' symmetry. There are 165 symmetry adapted basis functions of A" symmetry. 402 basis functions, 590 primitive gaussians, 532 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3119179814 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Apr 3 15:23:03 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 402 RedAO= T EigKep= 2.50D-05 NBF= 237 165 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 237 165 Leave Link 302 at Wed Apr 3 15:23:03 2019, MaxMem= 13421772800 cpu: 11.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 15:23:04 2019, MaxMem= 13421772800 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -115.280899320864 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Apr 3 15:23:04 2019, MaxMem= 13421772800 cpu: 20.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928138228. IVT= 884606 IEndB= 884606 NGot= 13421772800 MDV= 10135997191 LenX= 10135997191 LenY= 10135713635 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -114.975318637299 DIIS: error= 3.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -114.975318637299 IErMin= 1 ErrMin= 3.27D-02 ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 2.84D-01 IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.526 Goal= None Shift= 0.000 GapD= 0.526 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.05D-04 MaxDP=5.10D-02 OVMax= 1.04D-01 Cycle 2 Pass 1 IDiag 1: E= -115.074553648996 Delta-E= -0.099235011697 Rises=F Damp=F DIIS: error= 2.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.074553648996 IErMin= 2 ErrMin= 2.14D-02 ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-02 BMatP= 2.84D-01 IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 Coeff-Com: 0.201D+00 0.799D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.158D+00 0.842D+00 Gap= 0.579 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=1.75D-02 DE=-9.92D-02 OVMax= 4.87D-02 Cycle 3 Pass 1 IDiag 1: E= -115.097726510737 Delta-E= -0.023172861740 Rises=F Damp=F DIIS: error= 5.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.097726510737 IErMin= 3 ErrMin= 5.77D-03 ErrMax= 5.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-03 BMatP= 3.87D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.77D-02 Coeff-Com: -0.203D-01 0.239D+00 0.781D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D-01 0.225D+00 0.794D+00 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=5.11D-03 DE=-2.32D-02 OVMax= 1.40D-02 Cycle 4 Pass 1 IDiag 1: E= -115.100875317800 Delta-E= -0.003148807064 Rises=F Damp=F DIIS: error= 8.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.100875317800 IErMin= 4 ErrMin= 8.08D-04 ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 5.07D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.08D-03 Coeff-Com: -0.802D-02 0.345D-01 0.190D+00 0.783D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.795D-02 0.342D-01 0.189D+00 0.785D+00 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=9.62D-04 DE=-3.15D-03 OVMax= 2.87D-03 Cycle 5 Pass 1 IDiag 1: E= -115.100968766036 Delta-E= -0.000093448236 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.100968766036 IErMin= 5 ErrMin= 2.08D-04 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.130D-02-0.178D-01-0.585D-01 0.272D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-02-0.178D-01-0.584D-01 0.272D-01 0.105D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=4.61D-04 DE=-9.34D-05 OVMax= 8.97D-04 Cycle 6 Pass 1 IDiag 1: E= -115.100977882122 Delta-E= -0.000009116086 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.100977882122 IErMin= 6 ErrMin= 4.19D-05 ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.215D-02-0.978D-02-0.497D-01-0.930D-01 0.115D+01 Coeff: 0.479D-03-0.215D-02-0.978D-02-0.497D-01-0.930D-01 0.115D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.72D-04 DE=-9.12D-06 OVMax= 3.37D-04 Cycle 7 Pass 1 IDiag 1: E= -115.100978562407 Delta-E= -0.000000680285 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.100978562407 IErMin= 7 ErrMin= 8.98D-06 ErrMax= 8.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.127D-02 0.524D-02 0.107D-01-0.143D-01-0.316D+00 Coeff-Com: 0.131D+01 Coeff: -0.178D-03 0.127D-02 0.524D-02 0.107D-01-0.143D-01-0.316D+00 Coeff: 0.131D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=2.53D-05 DE=-6.80D-07 OVMax= 9.53D-05 Cycle 8 Pass 1 IDiag 1: E= -115.100978594929 Delta-E= -0.000000032522 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.100978594929 IErMin= 8 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.190D-03-0.869D-03-0.122D-02 0.541D-02 0.492D-01 Coeff-Com: -0.378D+00 0.133D+01 Coeff: 0.215D-04-0.190D-03-0.869D-03-0.122D-02 0.541D-02 0.492D-01 Coeff: -0.378D+00 0.133D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.44D-06 DE=-3.25D-08 OVMax= 2.09D-05 Cycle 9 Pass 1 IDiag 1: E= -115.100978596218 Delta-E= -0.000000001289 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.100978596218 IErMin= 9 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.200D-04 0.116D-03-0.414D-04-0.163D-02-0.251D-02 Coeff-Com: 0.638D-01-0.365D+00 0.131D+01 Coeff: -0.132D-05 0.200D-04 0.116D-03-0.414D-04-0.163D-02-0.251D-02 Coeff: 0.638D-01-0.365D+00 0.131D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.73D-06 DE=-1.29D-09 OVMax= 2.96D-06 Cycle 10 Pass 1 IDiag 1: E= -115.100978596257 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.100978596257 IErMin=10 ErrMin= 6.95D-08 ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-06 0.269D-05 0.628D-05 0.454D-04 0.572D-04-0.833D-03 Coeff-Com: 0.193D-02 0.104D-01-0.195D+00 0.118D+01 Coeff: -0.391D-06 0.269D-05 0.628D-05 0.454D-04 0.572D-04-0.833D-03 Coeff: 0.193D-02 0.104D-01-0.195D+00 0.118D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=2.59D-07 DE=-3.89D-11 OVMax= 5.54D-07 SCF Done: E(ROHF) = -115.100978596 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.149554260802D+02 PE=-3.518394179247D+02 EE= 8.147109526687D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 3 15:24:17 2019, MaxMem= 13421772800 cpu: 1744.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 147485746 trying DSYEV. Largest valence mixing into a core orbital is 2.08D-04 Largest core mixing into a valence orbital is 2.86D-05 Largest valence mixing into a core orbital is 2.08D-04 Largest core mixing into a valence orbital is 2.86D-05 Range of M.O.s used for correlation: 3 402 NBasis= 402 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 400 NOA= 7 NOB= 7 NVA= 393 NVB= 393 **** Warning!!: The largest alpha MO coefficient is 0.50885504D+02 **** Warning!!: The largest beta MO coefficient is 0.50885504D+02 Singles contribution to E2= -0.4150573059D-13 Leave Link 801 at Wed Apr 3 15:24:38 2019, MaxMem= 13421772800 cpu: 506.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13417023016 LASXX= 110800964 LTotXX= 110800964 LenRXX= 222515789 LTotAB= 111714825 MaxLAS= 311822000 LenRXY= 0 NonZer= 333316753 LenScr= 500301824 LnRSAI= 311822000 LnScr1= 468320256 LExtra= 0 Total= 1502959869 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 13417023016 LASXX= 110800964 LTotXX= 110800964 LenRXX= 218632528 LTotAB= 107831564 MaxLAS= 311822000 LenRXY= 0 NonZer= 329433492 LenScr= 494796800 LnRSAI= 311822000 LnScr1= 468320256 LExtra= 0 Total= 1493571584 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1381802412D-01 E2= -0.5191535454D-01 alpha-beta T2 = 0.8908680216D-01 E2= -0.3682260831D+00 beta-beta T2 = 0.1381802412D-01 E2= -0.5191535454D-01 ANorm= 0.1056751083D+01 E2 = -0.4720567922D+00 EUMP2 = -0.11557303538845D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11510097860D+03 E(PMP2)= -0.11557303539D+03 Leave Link 804 at Wed Apr 3 15:27:18 2019, MaxMem= 13421772800 cpu: 3812.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4927255808. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.17746036D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.0555670D-02 conv= 1.00D-05. RLE energy= -0.4626808035 E3= -0.81800477D-02 EROMP3= -0.11558121544D+03 E4(SDQ)= -0.29571295D-02 ROMP4(SDQ)= -0.11558417257D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.46249080 E(Corr)= -115.56346940 NORM(A)= 0.10539620D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.3463824D-01 conv= 1.00D-05. RLE energy= -0.4642978864 DE(Corr)= -0.47044665 E(CORR)= -115.57142525 Delta=-7.96D-03 NORM(A)= 0.10546131D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.5818916D-01 conv= 1.00D-05. RLE energy= -0.4733556516 DE(Corr)= -0.47260788 E(CORR)= -115.57358648 Delta=-2.16D-03 NORM(A)= 0.10583653D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0771784D-01 conv= 1.00D-05. RLE energy= -0.4855404507 DE(Corr)= -0.47683108 E(CORR)= -115.57780967 Delta=-4.22D-03 NORM(A)= 0.10659112D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.6224544D-02 conv= 1.00D-05. RLE energy= -0.4823366687 DE(Corr)= -0.48446822 E(CORR)= -115.58544681 Delta=-7.64D-03 NORM(A)= 0.10638247D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.8385988D-03 conv= 1.00D-05. RLE energy= -0.4826917368 DE(Corr)= -0.48246303 E(CORR)= -115.58344162 Delta= 2.01D-03 NORM(A)= 0.10640776D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.1895090D-04 conv= 1.00D-05. RLE energy= -0.4826867196 DE(Corr)= -0.48268640 E(CORR)= -115.58366500 Delta=-2.23D-04 NORM(A)= 0.10640810D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1039582D-04 conv= 1.00D-05. RLE energy= -0.4826875263 DE(Corr)= -0.48268938 E(CORR)= -115.58366798 Delta=-2.98D-06 NORM(A)= 0.10640800D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.4542502D-04 conv= 1.00D-05. RLE energy= -0.4826876399 DE(Corr)= -0.48268707 E(CORR)= -115.58366566 Delta= 2.32D-06 NORM(A)= 0.10640803D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.3414989D-05 conv= 1.00D-05. RLE energy= -0.4826871165 DE(Corr)= -0.48268747 E(CORR)= -115.58366607 Delta=-4.04D-07 NORM(A)= 0.10640802D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3228476D-05 conv= 1.00D-05. RLE energy= -0.4826873558 DE(Corr)= -0.48268735 E(CORR)= -115.58366595 Delta= 1.19D-07 NORM(A)= 0.10640803D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.9960071D-06 conv= 1.00D-05. RLE energy= -0.4826873777 DE(Corr)= -0.48268737 E(CORR)= -115.58366597 Delta=-2.02D-08 NORM(A)= 0.10640803D+01 CI/CC converged in 12 iterations to DelEn=-2.02D-08 Conv= 1.00D-07 ErrA1= 6.00D-06 Conv= 1.00D-05 Largest amplitude= 2.39D-02 Time for triples= 362583.78 seconds. T4(CCSD)= -0.17963372D-01 T5(CCSD)= 0.55082908D-03 CCSD(T)= -0.11560107851D+03 Discarding MO integrals. Leave Link 913 at Wed Apr 3 20:16:59 2019, MaxMem= 13421772800 cpu: 404582.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55691 -11.27195 -1.35897 -0.92331 -0.69223 Alpha occ. eigenvalues -- -0.61892 -0.59412 -0.50328 -0.45122 Alpha virt. eigenvalues -- 0.08868 0.12083 0.14022 0.14622 0.19263 Alpha virt. eigenvalues -- 0.21483 0.22809 0.32921 0.37564 0.38971 Alpha virt. eigenvalues -- 0.41017 0.42193 0.43378 0.44818 0.46910 Alpha virt. eigenvalues -- 0.49618 0.53383 0.55004 0.57049 0.59793 Alpha virt. eigenvalues -- 0.61828 0.66445 0.69315 0.73662 0.75759 Alpha virt. eigenvalues -- 0.80337 0.81868 0.87173 0.88381 0.88505 Alpha virt. eigenvalues -- 0.92142 0.94542 0.96095 1.00120 1.04006 Alpha virt. eigenvalues -- 1.04055 1.08353 1.11713 1.17504 1.20497 Alpha virt. eigenvalues -- 1.21528 1.26593 1.34000 1.40991 1.43953 Alpha virt. eigenvalues -- 1.45064 1.45822 1.49533 1.53148 1.56799 Alpha virt. eigenvalues -- 1.60965 1.64324 1.65148 1.66588 1.76566 Alpha virt. eigenvalues -- 1.76922 1.78029 1.82386 1.85803 1.87931 Alpha virt. eigenvalues -- 1.91093 1.91536 1.97184 1.99604 2.00602 Alpha virt. eigenvalues -- 2.03339 2.04879 2.07913 2.08960 2.15108 Alpha virt. eigenvalues -- 2.16522 2.21941 2.24213 2.24833 2.25905 Alpha virt. eigenvalues -- 2.29680 2.32785 2.35940 2.41456 2.44746 Alpha virt. eigenvalues -- 2.46041 2.49900 2.55718 2.62704 2.66722 Alpha virt. eigenvalues -- 2.66996 2.75187 2.75896 2.82574 2.84767 Alpha virt. eigenvalues -- 2.91087 3.00089 3.05012 3.14771 3.17203 Alpha virt. eigenvalues -- 3.21618 3.22970 3.26531 3.28650 3.32724 Alpha virt. eigenvalues -- 3.33507 3.41154 3.43276 3.48134 3.52307 Alpha virt. eigenvalues -- 3.52625 3.66323 3.71039 3.73657 3.80213 Alpha virt. eigenvalues -- 3.83191 3.84434 3.85337 3.92592 3.97374 Alpha virt. eigenvalues -- 4.01179 4.05276 4.07073 4.14246 4.16595 Alpha virt. eigenvalues -- 4.18012 4.22560 4.24171 4.25213 4.28222 Alpha virt. eigenvalues -- 4.36067 4.46116 4.48732 4.49635 4.53655 Alpha virt. eigenvalues -- 4.57549 4.63606 4.67809 4.69610 4.72630 Alpha virt. eigenvalues -- 4.74367 4.76377 4.80569 4.80694 4.84445 Alpha virt. eigenvalues -- 4.87676 4.88795 4.91908 4.92477 4.94595 Alpha virt. eigenvalues -- 4.95874 5.01067 5.08033 5.12977 5.15480 Alpha virt. eigenvalues -- 5.19144 5.26384 5.28269 5.32543 5.41371 Alpha virt. eigenvalues -- 5.42869 5.43380 5.48182 5.49805 5.51413 Alpha virt. eigenvalues -- 5.56372 5.58055 5.63298 5.67741 5.73669 Alpha virt. eigenvalues -- 5.79279 5.82186 5.87907 5.95667 5.95806 Alpha virt. eigenvalues -- 5.98027 6.06575 6.09527 6.16016 6.16615 Alpha virt. eigenvalues -- 6.34881 6.35546 6.40599 6.45066 6.52532 Alpha virt. eigenvalues -- 6.61698 6.70689 6.77433 6.79472 6.90984 Alpha virt. eigenvalues -- 6.93798 7.07266 7.08332 7.12846 7.19461 Alpha virt. eigenvalues -- 7.19928 7.26415 7.33129 7.41335 7.43989 Alpha virt. eigenvalues -- 7.48647 7.52607 7.54794 7.68559 7.68947 Alpha virt. eigenvalues -- 7.76372 7.79383 7.91333 7.96923 7.99818 Alpha virt. eigenvalues -- 8.07142 8.08388 8.18696 8.25824 8.32872 Alpha virt. eigenvalues -- 8.35432 8.59625 8.61565 8.88607 9.05026 Alpha virt. eigenvalues -- 9.28414 9.44232 9.49599 9.55009 9.57750 Alpha virt. eigenvalues -- 9.62210 9.69023 9.75985 9.83742 9.87550 Alpha virt. eigenvalues -- 9.91885 9.93302 10.09487 10.25171 10.32401 Alpha virt. eigenvalues -- 10.32886 10.43035 10.46305 10.48319 10.53119 Alpha virt. eigenvalues -- 10.57324 10.62606 10.78166 10.89644 10.91078 Alpha virt. eigenvalues -- 11.33731 11.33857 11.38122 11.44156 11.52300 Alpha virt. eigenvalues -- 11.60997 11.78277 11.80256 11.82832 12.07550 Alpha virt. eigenvalues -- 12.45141 12.48614 12.48644 12.51854 12.62829 Alpha virt. eigenvalues -- 12.66968 12.68512 12.71051 12.73737 12.74674 Alpha virt. eigenvalues -- 12.75025 12.78703 12.79019 12.83481 12.84213 Alpha virt. eigenvalues -- 12.88699 12.91868 12.94766 12.97099 12.97835 Alpha virt. eigenvalues -- 13.00634 13.00723 13.04161 13.09374 13.11289 Alpha virt. eigenvalues -- 13.15514 13.16739 13.26059 13.32782 13.36745 Alpha virt. eigenvalues -- 13.38590 13.39758 13.50533 13.55073 13.58050 Alpha virt. eigenvalues -- 13.61409 13.68927 13.69550 13.75388 13.82060 Alpha virt. eigenvalues -- 13.83281 13.83486 14.03121 14.03223 14.06225 Alpha virt. eigenvalues -- 14.08320 14.10271 14.13013 14.15204 14.19426 Alpha virt. eigenvalues -- 14.25199 14.28379 14.34625 14.36477 14.36527 Alpha virt. eigenvalues -- 14.38660 14.40639 14.42847 14.44446 14.47759 Alpha virt. eigenvalues -- 14.48556 14.55700 14.61079 14.72247 14.74009 Alpha virt. eigenvalues -- 14.76208 14.81370 14.83307 14.86427 14.92412 Alpha virt. eigenvalues -- 14.94899 15.05778 15.16856 15.38149 15.44435 Alpha virt. eigenvalues -- 15.48805 15.56312 15.72695 15.74178 15.77655 Alpha virt. eigenvalues -- 15.89052 15.92256 16.01363 16.09886 16.15701 Alpha virt. eigenvalues -- 16.21587 16.41859 16.42990 16.69708 16.77102 Alpha virt. eigenvalues -- 16.78303 16.81602 16.99203 17.33605 17.47621 Alpha virt. eigenvalues -- 17.57000 17.57034 17.75321 17.79946 17.88724 Alpha virt. eigenvalues -- 17.89240 17.95395 17.96760 17.99134 18.09780 Alpha virt. eigenvalues -- 18.26702 18.30190 18.33663 18.45132 18.51406 Alpha virt. eigenvalues -- 18.62923 18.83551 18.87660 18.93669 18.94164 Alpha virt. eigenvalues -- 19.01455 19.04917 19.15233 19.30637 19.45623 Alpha virt. eigenvalues -- 19.54240 19.67856 19.71434 19.86938 20.11607 Alpha virt. eigenvalues -- 20.20337 20.35056 20.73692 20.76455 20.78768 Alpha virt. eigenvalues -- 21.04227 21.08609 21.42050 22.71357 22.97178 Alpha virt. eigenvalues -- 23.16056 23.47824 23.80112 24.11517 25.44481 Alpha virt. eigenvalues -- 26.14494 42.59284 64.99568 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55691 -11.27195 -1.35897 -0.92331 -0.69223 1 1 C 1S 0.00000 0.56564 -0.03643 -0.09356 -0.01187 2 2S 0.00002 -0.42016 0.05829 0.15526 0.02043 3 3S -0.00006 0.07893 -0.00945 -0.02066 -0.00085 4 4S 0.00066 0.00263 0.09133 0.24408 0.02728 5 5S -0.00102 0.00227 0.10430 0.30179 0.02971 6 6S -0.00016 0.00049 0.00801 0.04807 -0.00540 7 7PX 0.00000 0.00010 0.00087 -0.00349 0.03914 8 7PY -0.00001 -0.00093 -0.01930 0.01355 0.03974 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00002 -0.00005 0.00147 -0.00535 0.06519 11 8PY -0.00026 0.00063 -0.03079 0.02167 0.06767 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX -0.00012 -0.00001 0.00189 -0.01100 0.11328 14 9PY 0.00119 -0.00108 -0.06251 0.02791 0.10819 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX -0.00001 0.00002 -0.00042 -0.00195 0.07064 17 10PY 0.00088 -0.00063 -0.01442 0.01817 0.06766 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00002 -0.00037 0.00181 0.01307 20 11PY 0.00003 -0.00003 -0.00018 0.00429 0.01147 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 -0.00005 -0.00055 0.00026 0.00131 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 -0.00001 -0.00009 -0.00092 0.00057 0.00088 26 12D-2 0.00000 -0.00001 -0.00009 0.00013 -0.00010 27 13D 0 -0.00002 0.00013 -0.00302 0.00084 0.00559 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 -0.00003 0.00027 -0.00504 0.00162 0.00430 31 13D-2 0.00000 0.00001 -0.00036 0.00080 -0.00145 32 14D 0 0.00039 -0.00022 -0.00862 0.00024 0.01654 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00058 -0.00028 -0.01385 0.00432 0.01000 36 14D-2 -0.00010 -0.00005 -0.00262 0.00175 -0.00401 37 15D 0 0.00020 -0.00009 -0.00169 0.00059 0.00636 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15D+2 0.00024 -0.00015 -0.00186 0.00563 0.00867 41 15D-2 -0.00011 -0.00002 -0.00188 -0.00103 -0.00118 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 16F+1 0.00000 0.00008 0.00018 0.00068 0.00011 44 16F-1 0.00001 0.00004 0.00051 0.00048 -0.00014 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+3 0.00000 -0.00003 -0.00013 -0.00020 -0.00035 48 16F-3 0.00002 0.00003 0.00062 0.00051 -0.00046 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 17F+1 0.00005 0.00018 0.00064 0.00312 0.00010 51 17F-1 -0.00006 0.00018 0.00282 0.00177 -0.00016 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 17F+3 0.00000 -0.00008 -0.00062 -0.00070 -0.00233 55 17F-3 -0.00008 0.00022 0.00354 0.00210 -0.00194 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 57 18F+1 0.00000 0.00007 0.00034 0.00213 0.00054 58 18F-1 -0.00013 0.00013 0.00289 0.00225 -0.00034 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 18F+3 0.00001 -0.00003 -0.00074 -0.00126 -0.00211 62 18F-3 -0.00013 0.00018 0.00320 0.00160 -0.00278 63 19G 0 0.00000 0.00001 0.00017 0.00003 -0.00021 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 66 19G+2 -0.00001 0.00000 0.00024 -0.00001 -0.00006 67 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0.00004 0.00000 333 14F+1 0.00003 0.00002 0.00002 0.00000 334 14F-1 0.00004 0.00002 0.00002 0.00000 335 14F+2 -0.00003 -0.00002 -0.00002 0.00000 336 14F-2 0.00001 0.00001 0.00001 0.00000 337 14F+3 -0.00001 0.00000 0.00000 0.00000 338 14F-3 0.00001 0.00001 0.00001 0.00000 339 15G 0 0.00000 0.00000 0.00000 0.00000 340 15G+1 0.00000 0.00000 0.00000 0.00000 341 15G-1 0.00000 0.00000 0.00000 0.00000 342 15G+2 0.00000 0.00000 0.00000 0.00000 343 15G-2 0.00000 0.00000 0.00000 0.00000 344 15G+3 0.00000 0.00000 0.00000 0.00000 345 15G-3 0.00000 0.00000 0.00000 0.00000 346 15G+4 0.00000 0.00000 0.00000 0.00000 347 15G-4 0.00000 0.00000 0.00000 0.00000 348 6 H 1S 0.03698 0.01849 0.01849 0.00000 349 2S 0.15107 0.07554 0.07554 0.00000 350 3S 0.40809 0.20404 0.20404 0.00000 351 4S 0.35532 0.17766 0.17766 0.00000 352 5S 0.03566 0.01783 0.01783 0.00000 353 6PX 0.00007 0.00003 0.00003 0.00000 354 6PY 0.00005 0.00002 0.00002 0.00000 355 6PZ 0.00016 0.00008 0.00008 0.00000 356 7PX 0.00061 0.00030 0.00030 0.00000 357 7PY 0.00049 0.00025 0.00025 0.00000 358 7PZ 0.00134 0.00067 0.00067 0.00000 359 8PX 0.00563 0.00282 0.00282 0.00000 360 8PY 0.00328 0.00164 0.00164 0.00000 361 8PZ 0.01068 0.00534 0.00534 0.00000 362 9PX 0.00630 0.00315 0.00315 0.00000 363 9PY 0.00156 0.00078 0.00078 0.00000 364 9PZ 0.00154 0.00077 0.00077 0.00000 365 10D 0 0.00002 0.00001 0.00001 0.00000 366 10D+1 0.00002 0.00001 0.00001 0.00000 367 10D-1 0.00002 0.00001 0.00001 0.00000 368 10D+2 0.00001 0.00000 0.00000 0.00000 369 10D-2 0.00000 0.00000 0.00000 0.00000 370 11D 0 0.00032 0.00016 0.00016 0.00000 371 11D+1 0.00037 0.00018 0.00018 0.00000 372 11D-1 0.00026 0.00013 0.00013 0.00000 373 11D+2 0.00007 0.00004 0.00004 0.00000 374 11D-2 0.00009 0.00005 0.00005 0.00000 375 12D 0 0.00096 0.00048 0.00048 0.00000 376 12D+1 0.00086 0.00043 0.00043 0.00000 377 12D-1 0.00023 0.00011 0.00011 0.00000 378 12D+2 0.00035 0.00018 0.00018 0.00000 379 12D-2 0.00003 0.00002 0.00002 0.00000 380 13F 0 0.00000 0.00000 0.00000 0.00000 381 13F+1 0.00001 0.00000 0.00000 0.00000 382 13F-1 0.00001 0.00000 0.00000 0.00000 383 13F+2 0.00000 0.00000 0.00000 0.00000 384 13F-2 0.00001 0.00000 0.00000 0.00000 385 13F+3 0.00000 0.00000 0.00000 0.00000 386 13F-3 0.00000 0.00000 0.00000 0.00000 387 14F 0 0.00009 0.00004 0.00004 0.00000 388 14F+1 0.00003 0.00002 0.00002 0.00000 389 14F-1 0.00004 0.00002 0.00002 0.00000 390 14F+2 -0.00003 -0.00002 -0.00002 0.00000 391 14F-2 0.00001 0.00001 0.00001 0.00000 392 14F+3 -0.00001 0.00000 0.00000 0.00000 393 14F-3 0.00001 0.00001 0.00001 0.00000 394 15G 0 0.00000 0.00000 0.00000 0.00000 395 15G+1 0.00000 0.00000 0.00000 0.00000 396 15G-1 0.00000 0.00000 0.00000 0.00000 397 15G+2 0.00000 0.00000 0.00000 0.00000 398 15G-2 0.00000 0.00000 0.00000 0.00000 399 15G+3 0.00000 0.00000 0.00000 0.00000 400 15G-3 0.00000 0.00000 0.00000 0.00000 401 15G+4 0.00000 0.00000 0.00000 0.00000 402 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.237739 0.345769 0.399521 -0.043268 0.426867 0.426867 2 O 0.345769 7.947932 -0.030208 0.358811 -0.068860 -0.068860 3 H 0.399521 -0.030208 0.660457 0.008829 -0.039849 -0.039849 4 H -0.043268 0.358811 0.008829 0.405939 -0.006268 -0.006268 5 H 0.426867 -0.068860 -0.039849 -0.006268 0.808658 -0.097927 6 H 0.426867 -0.068860 -0.039849 -0.006268 -0.097927 0.808658 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.206504 0.000000 2 O -0.484584 0.000000 3 H 0.041100 0.000000 4 H 0.282224 0.000000 5 H -0.022621 0.000000 6 H -0.022621 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.202361 0.000000 2 O -0.202361 0.000000 Electronic spatial extent (au): = 84.3717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4482 Y= 1.0509 Z= 0.0000 Tot= 1.7893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6623 YY= -13.4275 ZZ= -13.7223 XY= -2.1420 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2750 YY= -0.4901 ZZ= -0.7849 XY= -2.1420 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2328 YYY= -3.5661 ZZZ= 0.0000 XYY= 2.4088 XXY= -2.2751 XXZ= 0.0000 XZZ= 0.6936 YZZ= -0.2184 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.9346 YYYY= -62.9421 ZZZZ= -19.7338 XXXY= -1.3992 XXXZ= 0.0000 YYYX= -1.4435 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.3988 XXZZ= -6.8894 YYZZ= -14.2188 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9537 N-N= 4.031191798138D+01 E-N=-3.518394167572D+02 KE= 1.149554260802D+02 Symmetry A' KE= 1.084068835935D+02 Symmetry A" KE= 6.548542486705D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.556908 29.200992 2 O -11.271950 16.027365 3 O -1.358968 2.539657 4 O -0.923306 1.501555 5 O -0.692233 1.625921 6 O -0.618920 1.314186 7 O -0.594124 1.664996 8 O -0.503276 1.642956 9 O -0.451215 1.960085 10 V 0.088682 0.267913 11 V 0.120826 0.317611 12 V 0.140217 0.239951 13 V 0.146217 0.262565 14 V 0.192626 0.326957 15 V 0.214835 0.309230 16 V 0.228093 0.308686 17 V 0.329213 0.504041 18 V 0.375636 0.782225 19 V 0.389710 0.686465 20 V 0.410170 0.620129 21 V 0.421928 1.024336 22 V 0.433775 1.299200 23 V 0.448179 1.027503 24 V 0.469104 1.024860 25 V 0.496183 1.339015 26 V 0.533831 0.624877 27 V 0.550036 0.672660 28 V 0.570486 0.683885 29 V 0.597930 0.831308 30 V 0.618279 0.858081 31 V 0.664447 0.733214 32 V 0.693147 0.854982 33 V 0.736623 0.859393 34 V 0.757590 1.011521 35 V 0.803368 0.975293 36 V 0.818680 1.834238 37 V 0.871725 1.254637 38 V 0.883809 1.005921 39 V 0.885045 1.287062 40 V 0.921423 1.247534 41 V 0.945422 1.182533 42 V 0.960946 1.116961 43 V 1.001201 1.200937 44 V 1.040058 1.754776 45 V 1.040548 1.671672 46 V 1.083534 1.856388 47 V 1.117129 1.593288 48 V 1.175042 1.851649 49 V 1.204971 1.468325 50 V 1.215283 1.549626 51 V 1.265926 1.490107 52 V 1.339996 1.805697 53 V 1.409905 1.852404 54 V 1.439534 1.934334 55 V 1.450639 1.803206 56 V 1.458225 1.642776 57 V 1.495335 1.779005 58 V 1.531483 1.775884 59 V 1.567990 1.710622 60 V 1.609650 1.932205 61 V 1.643236 2.045765 62 V 1.651478 2.184004 63 V 1.665877 2.010364 64 V 1.765659 1.935894 65 V 1.769220 1.930176 66 V 1.780289 1.959723 67 V 1.823859 2.072589 68 V 1.858029 2.023945 69 V 1.879306 2.239926 70 V 1.910934 2.131525 71 V 1.915363 2.369557 72 V 1.971839 2.415076 73 V 1.996039 2.374808 74 V 2.006015 2.640467 75 V 2.033391 2.335180 76 V 2.048793 2.362479 77 V 2.079127 2.584157 78 V 2.089598 2.522371 79 V 2.151076 2.603880 80 V 2.165221 2.703355 81 V 2.219407 2.572742 82 V 2.242130 2.642375 83 V 2.248327 2.532151 84 V 2.259046 2.486647 85 V 2.296804 2.740351 86 V 2.327854 2.732430 87 V 2.359396 2.548523 88 V 2.414560 2.751319 89 V 2.447457 2.755137 90 V 2.460407 2.786366 91 V 2.498996 2.709986 92 V 2.557178 2.877331 93 V 2.627040 3.413991 94 V 2.667217 3.119303 95 V 2.669963 3.085869 96 V 2.751868 3.053495 97 V 2.758960 3.587382 98 V 2.825744 3.499885 99 V 2.847672 3.500923 100 V 2.910870 3.636370 101 V 3.000889 3.875469 102 V 3.050116 3.385270 103 V 3.147709 3.986183 104 V 3.172032 3.515338 105 V 3.216175 3.639283 106 V 3.229701 3.750284 107 V 3.265307 3.661677 108 V 3.286497 4.136015 109 V 3.327235 3.845751 110 V 3.335070 3.906519 111 V 3.411540 3.809453 112 V 3.432755 3.949856 113 V 3.481343 4.073032 114 V 3.523067 4.050121 115 V 3.526246 3.968582 116 V 3.663232 4.084726 117 V 3.710391 4.214400 118 V 3.736570 4.555758 119 V 3.802128 4.406556 120 V 3.831910 4.373267 121 V 3.844336 4.397834 122 V 3.853374 4.143803 123 V 3.925916 4.412036 124 V 3.973738 4.254463 125 V 4.011787 4.510368 126 V 4.052757 4.573925 127 V 4.070730 4.590497 128 V 4.142464 5.104913 129 V 4.165948 4.325322 130 V 4.180118 4.738316 131 V 4.225605 5.352900 132 V 4.241711 4.443609 133 V 4.252133 4.630685 134 V 4.282220 4.688842 135 V 4.360668 4.844393 136 V 4.461164 4.909255 137 V 4.487322 5.025257 138 V 4.496346 5.362741 139 V 4.536550 4.854877 140 V 4.575491 4.949080 141 V 4.636061 5.093447 142 V 4.678089 5.042234 143 V 4.696098 5.618129 144 V 4.726297 5.132450 145 V 4.743672 5.438231 146 V 4.763772 5.109361 147 V 4.805692 5.665346 148 V 4.806939 5.242293 149 V 4.844450 5.154937 150 V 4.876758 5.236860 151 V 4.887947 5.497757 152 V 4.919076 5.517682 153 V 4.924767 5.293172 154 V 4.945946 5.539026 155 V 4.958741 5.174566 156 V 5.010674 5.296261 157 V 5.080335 5.411955 158 V 5.129766 6.027580 159 V 5.154798 5.641611 160 V 5.191442 5.952192 161 V 5.263835 5.787998 162 V 5.282694 5.905580 163 V 5.325433 6.380049 164 V 5.413712 5.717701 165 V 5.428693 5.921057 166 V 5.433800 6.071218 167 V 5.481822 5.744497 168 V 5.498049 5.844708 169 V 5.514128 5.970026 170 V 5.563723 6.419496 171 V 5.580552 5.879326 172 V 5.632984 6.186128 173 V 5.677414 6.076127 174 V 5.736692 6.546842 175 V 5.792786 6.633806 176 V 5.821857 6.558977 177 V 5.879071 6.744362 178 V 5.956672 7.461583 179 V 5.958061 6.477339 180 V 5.980271 6.326003 181 V 6.065751 6.593931 182 V 6.095271 6.653214 183 V 6.160157 6.802490 184 V 6.166149 7.407847 185 V 6.348806 7.254438 186 V 6.355456 6.859473 187 V 6.405987 7.164763 188 V 6.450656 7.211778 189 V 6.525324 7.132902 190 V 6.616983 7.574063 191 V 6.706892 7.257003 192 V 6.774333 7.978811 193 V 6.794717 7.570393 194 V 6.909837 7.782634 195 V 6.937984 7.452104 196 V 7.072664 7.661624 197 V 7.083319 7.699363 198 V 7.128463 7.682698 199 V 7.194615 8.001420 200 V 7.199276 8.199416 201 V 7.264151 8.264010 202 V 7.331289 8.183707 203 V 7.413346 8.022806 204 V 7.439886 8.202256 205 V 7.486468 8.204688 206 V 7.526071 8.455830 207 V 7.547935 8.352505 208 V 7.685595 8.337390 209 V 7.689474 8.678303 210 V 7.763716 8.428262 211 V 7.793832 8.571757 212 V 7.913328 8.642614 213 V 7.969228 8.659176 214 V 7.998182 8.961249 215 V 8.071421 8.691182 216 V 8.083877 8.936787 217 V 8.186963 8.974802 218 V 8.258245 9.242514 219 V 8.328719 9.581391 220 V 8.354316 9.562130 221 V 8.596254 10.084685 222 V 8.615648 9.713876 223 V 8.886073 10.900451 224 V 9.050264 10.735147 225 V 9.284139 11.336259 226 V 9.442325 10.976228 227 V 9.495991 10.266236 228 V 9.550086 10.973580 229 V 9.577500 10.705300 230 V 9.622100 10.702069 231 V 9.690232 12.181725 232 V 9.759849 10.847138 233 V 9.837421 11.245473 234 V 9.875501 12.319241 235 V 9.918846 10.878172 236 V 9.933022 10.837881 237 V 10.094874 11.213490 238 V 10.251708 12.054843 239 V 10.324008 11.436535 240 V 10.328864 11.781267 241 V 10.430349 11.557840 242 V 10.463050 11.687573 243 V 10.483191 11.407838 244 V 10.531187 12.412011 245 V 10.573244 11.833747 246 V 10.626060 11.727826 247 V 10.781658 11.832300 248 V 10.896443 12.225842 249 V 10.910784 12.231766 250 V 11.337314 12.843206 251 V 11.338568 12.538959 252 V 11.381220 12.996519 253 V 11.441564 13.851091 254 V 11.523002 13.518981 255 V 11.609974 13.657900 256 V 11.782772 13.825032 257 V 11.802562 13.229266 258 V 11.828325 13.330560 259 V 12.075500 17.746432 260 V 12.451410 14.040742 261 V 12.486143 13.318212 262 V 12.486444 14.416929 263 V 12.518537 13.083479 264 V 12.628294 13.067496 265 V 12.669682 13.244187 266 V 12.685117 13.875119 267 V 12.710514 13.130977 268 V 12.737371 13.466555 269 V 12.746737 13.328932 270 V 12.750254 13.257295 271 V 12.787029 13.190006 272 V 12.790188 13.320024 273 V 12.834807 13.396332 274 V 12.842127 13.347913 275 V 12.886988 14.171917 276 V 12.918680 13.624063 277 V 12.947657 14.350874 278 V 12.970986 13.597432 279 V 12.978352 13.598266 280 V 13.006337 13.488161 281 V 13.007229 13.961906 282 V 13.041611 14.413588 283 V 13.093741 14.471905 284 V 13.112894 14.505079 285 V 13.155142 13.817259 286 V 13.167388 13.856685 287 V 13.260587 15.515628 288 V 13.327822 14.515986 289 V 13.367454 13.874489 290 V 13.385896 14.025495 291 V 13.397577 14.110810 292 V 13.505331 14.319772 293 V 13.550731 14.470603 294 V 13.580503 14.075559 295 V 13.614088 14.294906 296 V 13.689273 14.691272 297 V 13.695502 14.248412 298 V 13.753877 14.434353 299 V 13.820597 15.033278 300 V 13.832805 15.306999 301 V 13.834863 14.490986 302 V 14.031211 14.634219 303 V 14.032231 14.714053 304 V 14.062247 14.652932 305 V 14.083195 14.737595 306 V 14.102709 14.742377 307 V 14.130126 14.937921 308 V 14.152038 15.049666 309 V 14.194259 14.981409 310 V 14.251988 14.919061 311 V 14.283786 15.115879 312 V 14.346246 15.045792 313 V 14.364773 15.082875 314 V 14.365266 15.478003 315 V 14.386598 15.009547 316 V 14.406394 15.266131 317 V 14.428472 15.199257 318 V 14.444461 15.407324 319 V 14.477587 15.937335 320 V 14.485557 15.415013 321 V 14.556997 15.466144 322 V 14.610794 15.469078 323 V 14.722466 15.411478 324 V 14.740090 15.381789 325 V 14.762077 15.574215 326 V 14.813695 15.456088 327 V 14.833066 16.726638 328 V 14.864274 16.231852 329 V 14.924121 15.971829 330 V 14.948991 15.706165 331 V 15.057777 16.114913 332 V 15.168558 16.349340 333 V 15.381486 16.535763 334 V 15.444354 16.337716 335 V 15.488055 17.123579 336 V 15.563115 16.712668 337 V 15.726953 16.631461 338 V 15.741783 16.881638 339 V 15.776546 16.732832 340 V 15.890522 17.240165 341 V 15.922562 16.779021 342 V 16.013629 18.063765 343 V 16.098862 17.214963 344 V 16.157011 16.891039 345 V 16.215871 17.299387 346 V 16.418591 17.286195 347 V 16.429905 17.958345 348 V 16.697077 18.780147 349 V 16.771024 23.569528 350 V 16.783028 19.202167 351 V 16.816020 18.679554 352 V 16.992028 18.668458 353 V 17.336049 18.823854 354 V 17.476213 18.437606 355 V 17.569999 19.081571 356 V 17.570337 18.579011 357 V 17.753211 21.221972 358 V 17.799461 19.350528 359 V 17.887237 19.046945 360 V 17.892400 19.154290 361 V 17.953947 19.887664 362 V 17.967595 20.931353 363 V 17.991344 19.412343 364 V 18.097804 19.626871 365 V 18.267025 19.699644 366 V 18.301901 19.850867 367 V 18.336633 20.095015 368 V 18.451318 19.723837 369 V 18.514057 21.211294 370 V 18.629231 19.805147 371 V 18.835511 21.104525 372 V 18.876596 21.151230 373 V 18.936692 21.469780 374 V 18.941637 21.407017 375 V 19.014555 22.189232 376 V 19.049173 21.074907 377 V 19.152330 21.113591 378 V 19.306366 22.466824 379 V 19.456226 21.544226 380 V 19.542405 21.672684 381 V 19.678559 21.782745 382 V 19.714342 22.022326 383 V 19.869379 22.926974 384 V 20.116065 23.329424 385 V 20.203367 23.227286 386 V 20.350559 23.376440 387 V 20.736922 23.228067 388 V 20.764550 23.005179 389 V 20.787684 23.223837 390 V 21.042271 25.618626 391 V 21.086093 24.524942 392 V 21.420498 25.654547 393 V 22.713567 27.942766 394 V 22.971779 28.269909 395 V 23.160563 28.317052 396 V 23.478241 27.234191 397 V 23.801121 27.627849 398 V 24.115170 29.633159 399 V 25.444814 31.114877 400 V 26.144944 31.135652 401 V 42.592839 81.760612 402 V 64.995685 133.442027 Total kinetic energy from orbitals= 1.149554260802D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 20:17:01 2019, MaxMem= 13421772800 cpu: 45.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H4O1\LOOS\03-Apr-2019\0 \\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1, 1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1. ,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.10 037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF= -115.1009786\MP2=-115.5730354\MP3=-115.5812154\PUHF=-115.1009786\PMP2- 0=-115.5730354\MP4SDQ=-115.5841726\CCSD=-115.583666\CCSD(T)=-115.60107 85\RMSD=4.777e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 4 days 18 hours 5 minutes 36.6 seconds. File lengths (MBytes): RWF= 15121 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 20:17:01 2019.