From 71c7607f9c605b07015a24ef0b974b8685a9551d Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 9 Apr 2019 14:51:49 +0200 Subject: [PATCH] updated data --- Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz | 54 +- Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz | 54 +- Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz | 54 +- Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz | 54 +- Big_data/Mixed_core/vdz/data_CC_vdz | 18 +- Big_data/Mixed_core/vdz/data_CC_vdz_g09 | 18 +- Big_data/Mixed_core/vdz/data_HF_vdz_g09 | 18 +- Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz | 54 +- Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz | 54 +- Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz | 54 +- Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz | 54 +- Big_data/Mixed_core/vtz/data_CC_vtz | 18 +- Big_data/Mixed_core/vtz/data_CC_vtz_g09 | 20 +- Big_data/Mixed_core/vtz/data_HF_vtz | 26 +- Big_data/Mixed_core/vtz/data_HF_vtz_g09 | 38 +- G09/Mixed_core/Atoms/vdz/Be.out | 840 +- G09/Mixed_core/Atoms/vdz/Li.out | 835 +- G09/Mixed_core/Atoms/vdz/Na.out | 1277 ++- G09/Mixed_core/Atoms/vqz/Be.out | 6118 ++++++---- G09/Mixed_core/Atoms/vqz/Li.out | 6130 ++++++---- G09/Mixed_core/Atoms/vqz/Na.out | 8980 +++++++++++---- G09/Mixed_core/Atoms/vtz/Be.out | 2181 ++-- G09/Mixed_core/Atoms/vtz/Li.out | 2150 ++-- G09/Mixed_core/Atoms/vtz/Na.out | 3307 ++++-- G09/Mixed_core/Molecules/vdz/BeH.out | 1247 +- G09/Mixed_core/Molecules/vdz/Li2.out | 1917 ++-- G09/Mixed_core/Molecules/vdz/LiF.out | 1803 +-- G09/Mixed_core/Molecules/vdz/LiH.out | 1202 +- G09/Mixed_core/Molecules/vdz/Na2.out | 3152 +++-- G09/Mixed_core/Molecules/vdz/NaCl.out | 2715 +++-- G09/Mixed_core/Molecules/vtz/BeH.out | 3698 +++--- G09/Mixed_core/Molecules/vtz/Li2.out | 6794 +++++++---- G09/Mixed_core/Molecules/vtz/LiF.out | 5679 +++++---- G09/Mixed_core/Molecules/vtz/LiH.out | 3600 +++--- G09/Mixed_core/Molecules/vtz/Na2.out | 10797 +++++++++++++----- G09/Mixed_core/Molecules/vtz/NaCl.out | 8191 ++++++++----- G09/Mixed_core/data_CC_vdz_g09 | 18 +- G09/Mixed_core/data_CC_vtz_g09 | 38 +- G09/Mixed_core/data_HF_vdz_g09 | 18 +- G09/Mixed_core/data_HF_vtz_g09 | 38 +- Manuscript/G2-srDFT.tex | 2 +- 41 files changed, 55223 insertions(+), 28092 deletions(-) diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz index 38f1fd4..b7b42ad 100644 --- a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz +++ b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz @@ -1,5 +1,5 @@ -Be -14.6585367019 -BeH -15.2341631887 +Be -14.6670327918 +BeH -15.2431905455 C -37.8199644218 C2H2 -77.2536034648 C2H4 -78.5063388768 @@ -9,33 +9,33 @@ CH2_1A1 -39.0957974576 CH2_3B1 -39.1111682586 CH3 -39.7931657917 CH3Cl -499.848610192 -CH4 -40.4701938959 -CN -92.6383412936 -CO -113.219990032 -CO2 -188.414953203 -CS -435.979479227 -Cl -459.923990294 -Cl2 -919.920802819 -ClF -559.638071765 -ClO -534.99896492 -F -99.6401033297 -F2 -199.326292716 -H -0.49927840342 -H2CO -114.393359656 -H2O -76.3495228696 -H2O2 -151.400630931 -H2S -399.179266256 -H3COH -115.60443958 -H3CSH -438.446712252 +CH4 -40.7790265996 +CN -92.5732725519 +CO -113.20255983 +CO2 -188.313146072 +CS -435.871876483 +Cl -459.973687347 +Cl2 -919.589046254 +ClF -559.850895479 +ClO -535.018180315 +F -99.9523985392 +F2 -199.208615401 +H -0.72951810962 +H2CO -114.21852437 +H2O -76.4160302069 +H2O2 -151.302038799 +H2S -399.072012381 +H3COH -115.734634996 +H3CSH -438.23892971 HCN -93.3427418007 HCO -113.745130228 HCl -460.585661739 HF -100.349637421 HOCl -535.660737039 -Li -7.4690972535 -Li2 -14.9761774069 -LiF -107.315966549 -LiH -8.0566869146 +Li -7.4782922922 +Li2 -14.9953645952 +LiF -107.326712198 +LiH -8.0664856141 Mg -199.897883157 N -54.5486101657 N2 -109.439416962 @@ -44,9 +44,9 @@ NH -55.171320476 NH2 -55.8210126465 NH3 -56.4976254753 NO -129.77628011 -Na -162.101631346 -Na2 -324.22916976 -NaCl -622.172648605 +Na -162.177123239 +Na2 -324.381623381 +NaCl -622.248019596 O -75.0012773026 O2 -150.177725434 OH -75.6599267096 diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz index 6ae1f4b..d1a93f8 100644 --- a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz +++ b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz @@ -1,5 +1,5 @@ -Be -14.6585367019 -BeH -15.2341631887 +Be -14.6670327918 +BeH -15.2431905455 C -37.7787255617 C2H2 -77.1739887089 C2H4 -78.4268831456 @@ -9,33 +9,33 @@ CH2_1A1 -39.0558719121 CH2_3B1 -39.0709621898 CH3 -39.7534788833 CH3Cl -499.542510012 -CH4 -40.4308451649 -CN -92.557074026 -CO -113.138175139 -CO2 -188.292464324 -CS -435.675786109 -Cl -459.656784342 -Cl2 -919.387152184 -ClF -559.329624267 -ClO -534.690547417 -F -99.5980833837 -F2 -199.242631713 -H -0.49927840342 -H2CO -114.312315141 -H2O -76.3081569932 -H2O2 -151.317714117 -H2S -398.916836635 -H3COH -115.523652729 -H3CSH -438.144524263 +CH4 -40.4768386106 +CN -92.5339238209 +CO -113.121292562 +CO2 -188.231331178 +CS -435.749387604 +Cl -459.669994229 +Cl2 -919.321840302 +ClF -559.317244844 +ClO -534.709732817 +F -99.6439810361 +F2 -199.166595455 +H -0.64585710622 +H2CO -114.21852437 +H2O -76.3349856921 +H2O2 -151.260672922 +H2S -398.989095567 +H3COH -115.472205375 +H3CSH -438.158142858 HCN -93.2619836772 HCO -113.66367518 HCl -460.319359559 HF -100.307849803 HOCl -535.352681707 -Li -7.4690972535 -Li2 -14.9761774069 -LiF -107.274265245 -LiH -8.0566869146 +Li -7.4782922922 +Li2 -14.9953645952 +LiF -107.285021713 +LiH -8.0664856141 Mg -199.856082685 N -54.5063334836 N2 -109.357413837 @@ -44,9 +44,9 @@ NH -55.129840677 NH2 -55.7801325405 NH3 -56.4571223616 NO -129.69367951 -Na -162.059382352 -Na2 -324.144663085 -NaCl -621.863962383 +Na -162.136379426 +Na2 -324.300150414 +NaCl -621.940851017 O -74.9590360848 O2 -150.094389957 OH -75.6182614555 diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz index 3db0cab..db5e2d7 100644 --- a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz +++ b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz @@ -1,5 +1,5 @@ -Be -14.6547566354 -BeH -15.2300587419 +Be -14.6681730456 +BeH -15.2436733126 C -37.8158534001 C2H2 -77.2536825651 C2H4 -78.5059101577 @@ -9,33 +9,33 @@ CH2_1A1 -39.0944177183 CH2_3B1 -39.108620612 CH3 -39.7918038519 CH3Cl -499.913354805 -CH4 -40.4694910055 -CN -92.6404320878 -CO -113.227175937 -CO2 -188.430842403 -CS -436.037578842 -Cl -459.987371058 -Cl2 -920.051091782 -ClF -559.715190122 -ClO -535.069824591 -F -99.6498610963 -F2 -199.349431584 -H -0.49927840342 -H2CO -114.400628017 -H2O -76.3563792912 -H2O2 -151.413991663 -H2S -399.236836958 -H3COH -115.611243783 -H3CSH -438.504233159 +CH4 -40.8365475069 +CN -92.5725696615 +CO -113.204650624 +CO2 -188.320331977 +CS -435.887765683 +Cl -460.031786962 +Cl2 -919.652427018 +ClF -559.981184442 +ClO -535.095298672 +F -100.02325821 +F2 -199.218373167 +H -0.75265697722 +H2CO -114.21852437 +H2O -76.423298568 +H2O2 -151.30889522 +H2S -399.085373113 +H3COH -115.792205698 +H3CSH -438.245733913 HCN -93.3461993573 HCO -113.751684801 HCl -460.650456332 HF -100.36177463 HOCl -535.732644864 -Li -7.4657074109 -Li2 -14.9687869694 -LiF -107.323254303 -LiH -8.0521009602 +Li -7.4792966986 +Li2 -14.9968244036 +LiF -107.338162051 +LiH -8.066208365 Mg -199.934321462 N -54.545274297 N2 -109.446498175 @@ -44,9 +44,9 @@ NH -55.1705547971 NH2 -55.8222055064 NH3 -56.5001901425 NO -129.785471893 -Na -162.132745985 -Na2 -324.29111598 -NaCl -622.267310164 +Na -162.201162514 +Na2 -324.429336822 +NaCl -622.335570435 O -75.0038329071 O2 -150.188981159 OH -75.6649212788 diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz index 7939a5a..7818beb 100644 --- a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz +++ b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz @@ -1,5 +1,5 @@ -Be -14.6547566354 -BeH -15.2300587419 +Be -14.6681730456 +BeH -15.2436733126 C -37.7757651496 C2H2 -77.1758679532 C2H4 -78.428323527 @@ -9,33 +9,33 @@ CH2_1A1 -39.0555383975 CH2_3B1 -39.0693215077 CH3 -39.7530189089 CH3Cl -499.542753959 -CH4 -40.4309814179 -CN -92.560705507 -CO -113.146526768 -CO2 -188.309366896 -CS -435.675026159 -Cl -459.654858019 -Cl2 -919.386624511 -ClF -559.341500365 -ClO -534.695961415 -F -99.6078818509 -F2 -199.265939333 -H -0.49927840342 -H2CO -114.320577914 -H2O -76.3151433077 -H2O2 -151.33130931 -H2S -398.914357262 -H3COH -115.531515605 -H3CSH -438.142999213 +CH4 -40.4753135605 +CN -92.5340600739 +CO -113.124924043 +CO2 -188.239682808 +CS -435.766290176 +Cl -459.669234279 +Cl2 -919.319913979 +ClF -559.316717171 +ClO -534.721608915 +F -99.6493950335 +F2 -199.176393922 +H -0.66916472652 +H2CO -114.21852437 +H2O -76.3432484655 +H2O2 -151.267659237 +H2S -399.00269076 +H3COH -115.469726002 +H3CSH -438.166005735 HCN -93.2666626058 HCO -113.671366935 HCl -460.318663774 HF -100.32026148 HOCl -535.359284328 -Li -7.4657074109 -Li2 -14.9687869694 -LiF -107.281890873 -LiH -8.0521009602 +Li -7.4792966986 +Li2 -14.9968244036 +LiF -107.296796837 +LiH -8.066208365 Mg -199.905632425 N -54.5026215 N2 -109.365262933 @@ -44,9 +44,9 @@ NH -55.1291691371 NH2 -55.781617533 NH3 -56.4600254032 NO -129.703403381 -Na -162.103959558 -Na2 -324.233410056 -NaCl -621.90676827 +Na -162.158464658 +Na2 -324.343949041 +NaCl -621.961116824 O -74.9612424273 O2 -150.105842245 OH -75.623249912 diff --git a/Big_data/Mixed_core/vdz/data_CC_vdz b/Big_data/Mixed_core/vdz/data_CC_vdz index 0f5e634..5108d0e 100644 --- a/Big_data/Mixed_core/vdz/data_CC_vdz +++ b/Big_data/Mixed_core/vdz/data_CC_vdz @@ -1,5 +1,5 @@ -Be -14.617407091 -BeH -15.189023417 +Be -14.651820216 +BeH -15.223507088 C -37.760324327 C2H2 -77.108707577 C2H4 -78.354582318 @@ -32,10 +32,10 @@ HCO -113.57595116 HCl -460.25461199 HF -100.22815608 HOCl -535.22898901 -Li -7.4326375328 -Li2 -14.901426259 -LiF -107.15527695 -LiH -8.0147734794 +Li -7.4660244727 +Li2 -14.969183803 +LiF -107.18994622 +LiH -8.0486663437 Mg -199.64469782 N -54.478432936 N2 -109.27547265 @@ -44,9 +44,9 @@ NH -55.091448548 NH2 -55.732869714 NH3 -56.402462813 NO -129.59804235 -Na -161.85421262 -Na2 -323.7333739 -NaCl -621.58966258 +Na -162.0437134 +Na2 -324.11354247 +NaCl -621.77897496 O -74.90989012 O2 -149.98528959 OH -75.559315945 diff --git a/Big_data/Mixed_core/vdz/data_CC_vdz_g09 b/Big_data/Mixed_core/vdz/data_CC_vdz_g09 index 5b59ac4..78d0890 100644 --- a/Big_data/Mixed_core/vdz/data_CC_vdz_g09 +++ b/Big_data/Mixed_core/vdz/data_CC_vdz_g09 @@ -1,5 +1,5 @@ -Be -0.14617407091D+02 -BeH -0.15189023417D+02 +Be -0.14651820216D+02 +BeH -0.15223507088D+02 C -0.37760324327D+02 C2H2 -0.77108707577D+02 C2H4 -0.78354582318D+02 @@ -32,10 +32,10 @@ HCO -0.11357595116D+03 HCl -0.46025461199D+03 HF -0.10022815608D+03 HOCl -0.53522898901D+03 -Li -0.74326375328D+01 -Li2 -0.14901426259D+02 -LiF -0.10715527695D+03 -LiH -0.80147734794D+01 +Li -0.74660244727D+01 +Li2 -0.14969183803D+02 +LiF -0.10718994622D+03 +LiH -0.80486663437D+01 Mg -0.19964469782D+03 N -0.54478432936D+02 N2 -0.10927547265D+03 @@ -44,9 +44,9 @@ NH -0.55091448548D+02 NH2 -0.55732869714D+02 NH3 -0.56402462813D+02 NO -0.12959804235D+03 -Na -0.16185421262D+03 -Na2 -0.32373337390D+03 -NaCl -0.62158966258D+03 +Na -0.16204371340D+03 +Na2 -0.32411354247D+03 +NaCl -0.62177897496D+03 O -0.74909890120D+02 O2 -0.14998528959D+03 OH -0.75559315945D+02 diff --git a/Big_data/Mixed_core/vdz/data_HF_vdz_g09 b/Big_data/Mixed_core/vdz/data_HF_vdz_g09 index e3dae97..881f6f5 100644 --- a/Big_data/Mixed_core/vdz/data_HF_vdz_g09 +++ b/Big_data/Mixed_core/vdz/data_HF_vdz_g09 @@ -1,5 +1,5 @@ -Be -14.5723376310 -BeH -15.1494410529 +Be -14.5723382053 +BeH -15.1496023227 C -37.6824178815 C2H2 -76.8259233629 C2H4 -78.0400754939 @@ -32,10 +32,10 @@ HCO -113.253525917 HCl -460.089423421 HF -100.019312518 HOCl -534.872707056 -Li -7.43241987968 -Li2 -14.8698209829 -LiF -106.945122949 -LiH -7.98368349655 +Li -7.43241988378 +Li2 -14.8707389751 +LiF -106.946392012 +LiH -7.98396056191 Mg -199.608296959 N -54.3884142370 N2 -108.953974619 @@ -44,9 +44,9 @@ NH -54.9594292312 NH2 -55.5626036604 NH3 -56.1955077685 NO -129.253576814 -Na -161.853026642 -Na2 -323.704056379 -NaCl -621.433617551 +Na -161.853030900 +Na2 -323.704597288 +NaCl -621.434035744 O -74.7875130746 O2 -149.608298930 OH -75.3898114897 diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz index 4b49f93..bbc6e64 100644 --- a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz +++ b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz @@ -1,5 +1,5 @@ -Be -14.6565890978 -BeH -15.2362237609 +Be -14.6685116699 +BeH -15.2481512202 C -37.8207903811 C2H2 -77.2721155761 C2H4 -78.5248256147 @@ -9,33 +9,33 @@ CH2_1A1 -39.104198016 CH2_3B1 -39.1185646876 CH3 -39.8040405376 CH3Cl -499.88292614 -CH4 -40.4828206856 -CN -92.6584096714 -CO -113.256690548 -CO2 -188.48721834 -CS -435.996921225 -Cl -459.943357339 -Cl2 -919.972652236 -ClF -559.72151442 -ClO -535.065717608 -F -99.6873934684 -F2 -199.432162449 -H -0.499809811302 -H2CO -114.435972479 -H2O -76.3940812551 -H2O2 -151.479460079 -H2S -399.197911401 -H3COH -115.655313879 -H3CSH -438.475197052 +CH4 -40.7443658217 +CN -92.6121233156 +CO -113.246556541 +CO2 -188.428333728 +CS -435.85273767 +Cl -459.975987225 +Cl2 -919.698222439 +ClF -559.925850766 +ClO -535.075800636 +F -99.9516938185 +F2 -199.362747187 +H -0.636312010102 +H2CO -114.33367415 +H2O -76.4344997688 +H2O2 -151.420388485 +H2S -399.056332689 +H3COH -115.813238421 +H3CSH -438.273515859 HCN -93.3670800323 HCO -113.785239158 HCl -460.610476174 HF -100.408626632 HOCl -535.728104344 -Li -7.4713065405 -Li2 -14.9815014356 -LiF -107.375598934 -LiH -8.0633701183 +Li -7.4792522204 +Li2 -14.9972879648 +LiF -107.384143786 +LiH -8.0713090844 Mg -199.903988539 N -54.5594959435 N2 -109.472676999 @@ -44,9 +44,9 @@ NH -55.1885846077 NH2 -55.8442392523 NH3 -56.5259034202 NO -129.824467421 -Na -162.104742749 -Na2 -324.236810896 -NaCl -622.200677944 +Na -162.20624645 +Na2 -324.439652444 +NaCl -622.30177997 O -75.0299587082 O2 -150.244445013 OH -75.6969456514 diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz index ff707bd..74d8bfe 100644 --- a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz +++ b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz @@ -1,5 +1,5 @@ -Be -14.6565890978 -BeH -15.2362237609 +Be -14.6685116699 +BeH -15.2481512202 C -37.7888892892 C2H2 -77.215991845 C2H4 -78.4692337595 @@ -9,33 +9,33 @@ CH2_1A1 -39.0751920602 CH2_3B1 -39.0898235194 CH3 -39.7761509683 CH3Cl -499.615194937 -CH4 -40.4555721629 -CN -92.5984291569 -CO -113.19605254 -CO2 -188.397776804 -CS -435.72808035 -Cl -459.702093487 -Cl2 -919.491717035 -ClF -559.449518306 -ClO -534.793705129 -F -99.6553479281 -F2 -199.368893925 -H -0.499809811302 -H2CO -114.377456206 -H2O -76.3635997532 -H2O2 -151.417907913 -H2S -398.960173849 -H3COH -115.597455233 -H3CSH -438.209981023 +CH4 -40.4791497926 +CN -92.5848747929 +CO -113.186576027 +CO2 -188.36769572 +CS -435.763296134 +Cl -459.70714635 +Cl2 -919.456958587 +ClF -559.444915565 +ClO -534.803849574 +F -99.6796813404 +F2 -199.330701647 +H -0.573043486202 +H2CO -114.33367415 +H2O -76.3759834957 +H2O2 -151.389906983 +H2S -398.994780523 +H3COH -115.575500869 +H3CSH -438.215657213 HCN -93.3089477974 HCO -113.725596775 HCl -460.370155089 HF -100.377402339 HOCl -535.456870137 -Li -7.4713065405 -Li2 -14.9815014356 -LiF -107.344286946 -LiH -8.0633701183 +Li -7.4792522204 +Li2 -14.9972879648 +LiF -107.352971106 +LiH -8.0713090844 Mg -199.862556215 N -54.527140724 N2 -109.41257539 @@ -44,9 +44,9 @@ NH -55.1576150027 NH2 -55.8142825266 NH3 -56.4968990951 NO -129.763141803 -Na -162.063397678 -Na2 -324.154163636 -NaCl -621.919040488 +Na -162.178557239 +Na2 -324.384479016 +NaCl -622.033850551 O -74.9976750277 O2 -150.182069721 OH -75.6656816882 diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz index c042bb9..ad2ff97 100644 --- a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz +++ b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz @@ -1,5 +1,5 @@ -Be -14.6563207949 -BeH -15.2360381994 +Be -14.6685605053 +BeH -15.24786822 C -37.8218407258 C2H2 -77.275798016 C2H4 -78.5281206547 @@ -9,33 +9,33 @@ CH2_1A1 -39.1057598412 CH2_3B1 -39.1198997069 CH3 -39.8053175202 CH3Cl -499.952085882 -CH4 -40.4840072542 -CN -92.664004685 -CO -113.265044948 -CO2 -188.501814572 -CS -436.061032191 -Cl -460.010562556 -Cl2 -920.107950823 -ClF -559.798076716 -ClO -535.138829715 -F -99.6956074208 -F2 -199.449692548 -H -0.499809811302 -H2CO -114.443772485 -H2O -76.3996349233 -H2O2 -151.490701544 -H2S -399.259519992 -H3COH -115.662539382 -H3CSH -438.538417216 +CH4 -40.8075859857 +CN -92.6133098842 +CO -113.252151555 +CO2 -188.436688128 +CS -435.867333902 +Cl -460.040098191 +Cl2 -919.765427656 +ClF -560.061149353 +ClO -535.152291856 +F -100.024805926 +F2 -199.37096114 +H -0.653842109102 +H2CO -114.33367415 +H2O -76.4422997748 +H2O2 -151.425942153 +H2S -399.067574154 +H3COH -115.874847012 +H3CSH -438.280741362 HCN -93.3728548349 HCO -113.79314435 HCl -460.677969452 HF -100.417393963 HOCl -535.801363051 -Li -7.4699242911 -Li2 -14.9786164102 -LiF -107.382493862 -LiH -8.0617668738 +Li -7.4792774788 +Li2 -14.9971437364 +LiF -107.392294322 +LiH -8.0708768733 Mg -199.944530363 N -54.5614579259 N2 -109.480389512 @@ -44,9 +44,9 @@ NH -55.1911727085 NH2 -55.847184757 NH3 -56.5290167626 NO -129.833839957 -Na -162.138964357 -Na2 -324.305615978 -NaCl -622.301870643 +Na -162.224293554 +Na2 -324.475651172 +NaCl -622.38668101 O -75.0344672523 O2 -150.255248645 OH -75.7021061235 diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz index 20d4de4..dec344c 100644 --- a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz +++ b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz @@ -1,5 +1,5 @@ -Be -14.6563207949 -BeH -15.2360381994 +Be -14.6685605053 +BeH -15.24786822 C -37.7871657685 C2H2 -77.2133682863 C2H4 -78.4662376589 @@ -9,33 +9,33 @@ CH2_1A1 -39.0735934937 CH2_3B1 -39.0880341341 CH3 -39.7743452205 CH3Cl -499.611004262 -CH4 -40.4536787137 -CN -92.5961609393 -CO -113.194886501 -CO2 -188.396228698 -CS -435.72464767 -Cl -459.699260856 -Cl2 -919.486768636 -ClF -559.447956096 -ClO -534.790570707 -F -99.655846035 -F2 -199.370844214 -H -0.499809811302 -H2CO -114.375705682 -H2O -76.3627943382 -H2O2 -151.416594423 -H2S -398.957287958 -H3COH -115.595169358 -H3CSH -438.205554444 +CH4 -40.4747232145 +CN -92.5829813437 +CO -113.184307809 +CO2 -188.366529681 +CS -435.761748028 +Cl -459.70371367 +Cl2 -919.454125956 +ClF -559.439967166 +ClO -534.802384009 +F -99.6765469183 +F2 -199.331199754 +H -0.574993774902 +H2CO -114.33367415 +H2O -76.3742329724 +H2O2 -151.389101568 +H2S -398.993467033 +H3COH -115.572614978 +H3CSH -438.213371338 HCN -93.3066885007 HCO -113.723964507 HCl -460.36748364 HF -100.378244319 HOCl -535.453744815 -Li -7.4699242911 -Li2 -14.9786164102 -LiF -107.34331009 -LiH -8.0617668738 +Li -7.4792774788 +Li2 -14.9971437364 +LiF -107.353206229 +LiH -8.0708768733 Mg -199.91447826 N -54.5247953983 N2 -109.410798056 @@ -44,9 +44,9 @@ NH -55.1556004325 NH2 -55.8124716415 NH3 -56.4951553971 NO -129.761569182 -Na -162.109243109 -Na2 -324.245837229 -NaCl -621.961720278 +Na -162.1840041 +Na2 -324.395235231 +NaCl -622.036043114 O -74.9962083081 O2 -150.180471415 OH -75.6646482093 diff --git a/Big_data/Mixed_core/vtz/data_CC_vtz b/Big_data/Mixed_core/vtz/data_CC_vtz index 272a2d7..016693e 100644 --- a/Big_data/Mixed_core/vtz/data_CC_vtz +++ b/Big_data/Mixed_core/vtz/data_CC_vtz @@ -1,5 +1,5 @@ -Be -14.623790138 -BeH -15.202843607 +Be -14.662340258 +BeH -15.240326683 C -37.780672288 C2H2 -77.187424777 C2H4 -78.438651809 @@ -32,10 +32,10 @@ HCO -113.6840405 HCl -460.33719189 HF -100.33835076 HOCl -535.39466875 -Li -7.4460657819 -Li2 -14.930948732 -LiF -107.27846722 -LiH -8.0366472499 +Li -7.4742477646 +Li2 -14.98667726 +LiF -107.30696453 +LiH -8.0644005325 Mg -199.6660607 N -54.514566274 N2 -109.37387164 @@ -44,9 +44,9 @@ NH -55.140575957 NH2 -55.793569123 NH3 -56.473175905 NO -129.71694091 -Na -161.86981399 -Na2 -323.76908346 -NaCl -621.69045136 +Na -162.13084518 +Na2 -324.2886759 +NaCl -621.95056277 O -74.973856232 O2 -150.12866633 OH -75.637659905 diff --git a/Big_data/Mixed_core/vtz/data_CC_vtz_g09 b/Big_data/Mixed_core/vtz/data_CC_vtz_g09 index 8df1412..87e20e7 100644 --- a/Big_data/Mixed_core/vtz/data_CC_vtz_g09 +++ b/Big_data/Mixed_core/vtz/data_CC_vtz_g09 @@ -1,5 +1,5 @@ -Be -0.14623790138D+02 -BeH -0.15202843607D+02 +Be -0.14662340258D+02 +BeH -0.15240326683D+02 C -0.37780672288D+02 C2H2 -0.77187424777D+02 C2H4 -0.78438651809D+02 @@ -20,7 +20,7 @@ ClF -0.55937982069D+03 ClO -0.53473433032D+03 F -0.99620306531D+02 F2 -0.19929566025D+03 -H -0.499809811302 +H -0.4998098113018435 H2CO -0.11433367415D+03 H2O -0.76332201440D+02 H2O2 -0.15135850867D+03 @@ -32,10 +32,10 @@ HCO -0.11368404050D+03 HCl -0.46033719189D+03 HF -0.10033835076D+03 HOCl -0.53539466875D+03 -Li -0.74460657819D+01 -Li2 -0.14930948732D+02 -LiF -0.10727846722D+03 -LiH -0.80366472499D+01 +Li -0.74742477646D+01 +Li2 -0.14986677260D+02 +LiF -0.10730696453D+03 +LiH -0.80644005325D+01 Mg -0.19966606070D+03 N -0.54514566274D+02 N2 -0.10937387164D+03 @@ -44,9 +44,9 @@ NH -0.55140575957D+02 NH2 -0.55793569123D+02 NH3 -0.56473175905D+02 NO -0.12971694091D+03 -Na -0.16186981399D+03 -Na2 -0.32376908346D+03 -NaCl -0.62169045136D+03 +Na -0.16213084518D+03 +Na2 -0.32428867590D+03 +NaCl -0.62195056277D+03 O -0.74973856232D+02 O2 -0.15012866633D+03 OH -0.75637659905D+02 diff --git a/Big_data/Mixed_core/vtz/data_HF_vtz b/Big_data/Mixed_core/vtz/data_HF_vtz index c996952..a20bef1 100644 --- a/Big_data/Mixed_core/vtz/data_HF_vtz +++ b/Big_data/Mixed_core/vtz/data_HF_vtz @@ -1,17 +1,6 @@ Be -14.57287346825271 -Cl -459.4798365835574 -C -37.68670805140204 -F -99.40093527229371 -H -0.4998098113018435 -Li -7.432678855856072 -Mg -199.6133474138453 -Na -161.8579959440227 -N -54.39735784511185 -O -74.80564442257051 -P -340.7159838199397 -Si -288.8521514957108 -S -397.5036123554730 BeH -15.15206343502708 +C -37.68670805140204 C2H2 -76.84974522333661 C2H4 -78.06379821004553 C2H6 -79.25955458416693 @@ -20,45 +9,56 @@ CH2_1A1 -38.89174430413944 CH2_3B1 -38.93203982527262 CH3 -39.57284524401498 CH3Cl -499.1475385042579 +CH3SH -437.7562436496634 CH4 -40.21321494661727 CN -92.21791957830477 CO -112.7800150875000 CO2 -187.7065977685389 CS -435.3523858921484 +Cl -459.4798365835574 Cl2 -918.9983349505171 ClF -558.9001225353065 ClO -534.2964876399504 +F -99.40093527229371 F2 -198.7548734618071 +H -0.4998098113018435 H2CO -113.9117970698719 H2O -76.05674561035146 H2O2 -150.8360942994446 H2S -398.7127820525490 H3COH -115.0889211523879 -CH3SH -437.7562436496634 HCN -92.90824524729561 HCO -113.2867026835059 HCl -460.1066813309198 HF -100.0578909663864 HOCl -534.9187937925880 +Li -7.432678855856072 Li2 -14.87158417233550 LiF -106.9801204660351 LiH -7.986647754419305 +Mg -199.6133474138453 +N -54.39735784511185 N2 -108.9832538669589 N2H4 -111.2236093061437 NH -54.97327941489279 NH2 -55.58064355849948 NH3 -56.21735962068936 NO -129.2889183157608 +Na -161.8579959440227 Na2 -323.7145598827865 NaCl -621.4535390473015 +O -74.80564442257051 O2 -149.6527978586321 OH -75.41418409285936 +P -340.7159838199397 P2 -681.4895770486576 PH2 -341.8813296277357 PH3 -342.4871626164872 +S -397.5036123554730 S2 -795.0810068096927 SO -472.3845097372063 SO2 -547.2856189439703 +Si -288.8521514957108 Si2 -577.7737250529183 Si2H6 -581.3708507653093 SiH2_1A1 -290.0303049379488 diff --git a/Big_data/Mixed_core/vtz/data_HF_vtz_g09 b/Big_data/Mixed_core/vtz/data_HF_vtz_g09 index ab97a73..ee4f9cb 100644 --- a/Big_data/Mixed_core/vtz/data_HF_vtz_g09 +++ b/Big_data/Mixed_core/vtz/data_HF_vtz_g09 @@ -1,6 +1,4 @@ -Be -14.5728734683 -BeH -15.1520634336 -C -37.6867080510 +BeH -15.1524026359 C2H2 -76.8497451593 C2H4 -78.0637981585 C2H6 -79.2595545398 @@ -14,13 +12,10 @@ CN -92.2179193957 CO -112.780014938 CO2 -187.706597478 CS -435.352385868 -Cl -459.479836512 Cl2 -918.998334741 ClF -558.900122361 ClO -534.296487509 -F -99.4009352589 F2 -198.754873468 -H -0.499809811302 H2CO -113.911797007 H2O -76.0567455313 H2O2 -150.836094251 @@ -32,33 +27,25 @@ HCO -113.286702635 HCl -460.106681304 HF -100.057890899 HOCl -534.918793658 -Li -7.43267885824 -Li2 -14.8715841772 -LiF -106.980120380 -LiH -7.98664775728 -Mg -199.613347406 -N -54.3973578376 +Li2 -14.8716637609 +LiF -106.980961754 +LiH -7.98683279636 N2 -108.983253708 N2H4 -111.223609225 NH -54.9732793879 NH2 -55.5806435313 NH3 -56.2173595670 NO -129.288918187 -Na -161.857995939 -Na2 -323.714559865 -NaCl -621.453539083 -O -74.8056444139 +Na2 -323.714736958 +NaCl -621.454444747 O2 -149.652797894 OH -75.4141840338 -P -340.715983797 P2 -681.489576996 PH2 -341.881329608 PH3 -342.487162587 -S -397.503612308 S2 -795.081006697 SO -472.384509583 SO2 -547.285618713 -Si -288.852151488 Si2 -577.773725037 Si2H6 -581.370850734 SiH2_1A1 -290.030181359 @@ -66,3 +53,16 @@ SiH2_3B1 -290.021645441 SiH3 -290.638696702 SiH4 -291.260546456 SiO -363.838708411 +Be -14.5728734831 +Cl -459.479836512 +C -37.6867080510 +F -99.4009352589 +H -0.499809811302 +Li -7.43267926828 +Mg -199.613347406 +Na -161.857997021 +N -54.3973578376 +O -74.8056444139 +P -340.715983797 +Si -288.852151488 +S -397.503612308 diff --git a/G09/Mixed_core/Atoms/vdz/Be.out b/G09/Mixed_core/Atoms/vdz/Be.out index 4ee9e41..26defd5 100644 --- a/G09/Mixed_core/Atoms/vdz/Be.out +++ b/G09/Mixed_core/Atoms/vdz/Be.out @@ -2,8 +2,8 @@ Input=Be.inp Output=Be.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2289.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2290. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35597.inp" -scrdir="/mnt/beegfs/tmpdir/44024/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35598. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 12:42:44 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:12:32 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= 5.2880000 NMagM= -1.1779000 AtZNuc= 4.0000000 - Leave Link 101 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,45 @@ --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04 + Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03 + Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02 + Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02 + Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01 + Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01 + Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01 + Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02 + S 8 1.00 + Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04 + Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04 + Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03 + Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02 + Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02 + Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01 + Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01 + Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01 + S 1 1.00 + Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02 + Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01 + Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01 + P 1 1.00 + Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 2 primitive shells out of 22 were deleted. + Ernie: 2 primitive shells out of 24 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.2940000000D+04 0.6808458737D-03 @@ -159,31 +193,35 @@ 0.1811000000D+00 0.1094969306D+01 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.5890000000D-01 0.1000000000D+01 - Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1860000000D+01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.3619000000D+01 0.4556067900D-01 0.7110000000D+00 0.2650676513D+00 0.1951000000D+00 0.8035964108D+00 - Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.6018000000D-01 0.1000000000D+01 - Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.6163000000D+01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.2380000000D+00 0.1000000000D+01 - There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. - There are 2 symmetry adapted cartesian basis functions of B1U symmetry. - There are 2 symmetry adapted cartesian basis functions of B2U symmetry. - There are 2 symmetry adapted cartesian basis functions of B3U symmetry. - There are 5 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. - There are 2 symmetry adapted basis functions of B1U symmetry. - There are 2 symmetry adapted basis functions of B2U symmetry. - There are 2 symmetry adapted basis functions of B3U symmetry. - 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 37 primitive gaussians, 19 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -193,17 +231,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2 - NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 - Leave Link 302 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 18 RedAO= T EigKep= 1.96D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -214,21 +252,21 @@ 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= -14.5112542818597 + Harris En= -14.5133327833806 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) - Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) - (EG) (T2G) (T2G) (T2G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 1-A1G. - Leave Link 401 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 (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=855092. - IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 - LenX= 33530566 LenY= 33529684 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865729. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 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. @@ -236,79 +274,88 @@ 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -14.5707900481156 - DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02 - ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 - IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + E= -14.5684543624696 + DIIS: error= 5.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5684543624696 IErMin= 1 ErrMin= 5.10D-02 + ErrMax= 5.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 + IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.379 Goal= None Shift= 0.000 GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02 + RMSDP=4.14D-03 MaxDP=4.26D-02 OVMax= 1.24D-02 Cycle 2 Pass 1 IDiag 1: - E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T - DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02 - ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03 - IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 - Coeff-Com: -0.114D+01 0.214D+01 + E= -14.5703392362616 Delta-E= -0.001884873792 Rises=F Damp=T + DIIS: error= 2.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5703392362616 IErMin= 2 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 1.63D-02 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.974D+00 0.197D+01 + Coeff: -0.800D+00 0.180D+01 Gap= 0.367 Goal= None Shift= 0.000 - RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03 + RMSDP=2.35D-03 MaxDP=2.26D-02 DE=-1.88D-03 OVMax= 1.87D-03 Cycle 3 Pass 1 IDiag 1: - E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F - DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: 0.458D+00-0.874D+00 0.142D+01 + E= -14.5723373468551 Delta-E= -0.001998110593 Rises=F Damp=F + DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5723373468551 IErMin= 3 ErrMin= 3.37D-04 + ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-07 BMatP= 4.45D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 + Coeff-Com: 0.273D+00-0.538D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.457D+00-0.873D+00 0.142D+01 + Coeff: 0.272D+00-0.536D+00 0.126D+01 Gap= 0.367 Goal= None Shift= 0.000 - RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04 + RMSDP=1.16D-04 MaxDP=1.44D-03 DE=-2.00D-03 OVMax= 7.51D-04 Cycle 4 Pass 1 IDiag 1: - E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F - DIIS: error= 8.78D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07 - ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07 + E= -14.5723381970712 Delta-E= -0.000000850216 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5723381970712 IErMin= 4 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 9.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01 - Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01 + Coeff-Com: -0.599D-01 0.119D+00-0.316D+00 0.126D+01 + Coeff: -0.599D-01 0.119D+00-0.316D+00 0.126D+01 Gap= 0.367 Goal= None Shift= 0.000 - RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07 + RMSDP=1.34D-05 MaxDP=1.79D-04 DE=-8.50D-07 OVMax= 9.47D-05 Cycle 5 Pass 1 IDiag 1: - E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.02D-09 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09 - ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12 + E= -14.5723382052565 Delta-E= -0.000000008185 Rises=F Damp=F + DIIS: error= 3.08D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5723382052565 IErMin= 5 ErrMin= 3.08D-07 + ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25 - Inversion failed. Reducing to 4 matrices. - Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00 - Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00 + Coeff-Com: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01 + Coeff: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01 Gap= 0.367 Goal= None Shift= 0.000 - RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09 + RMSDP=2.33D-07 MaxDP=3.11D-06 DE=-8.19D-09 OVMax= 1.64D-06 - SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles - NFock= 5 Conv=0.42D-09 -V/T= 2.0000 + Cycle 6 Pass 1 IDiag 1: + E= -14.5723382052589 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.06D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5723382052589 IErMin= 6 ErrMin= 4.06D-09 + ErrMax= 4.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 6.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01 + Coeff: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=5.33D-10 MaxDP=4.61D-09 DE=-2.43D-12 OVMax= 2.33D-09 + + SCF Done: E(ROHF) = -14.5723382053 A.U. after 6 cycles + NFock= 6 Conv=0.53D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00 + KE= 1.457172996179D+01 PE=-3.363318202999D+01 EE= 4.489113862939D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -320,19 +367,19 @@ 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 - Range of M.O.s used for correlation: 1 14 - NBasis= 14 NAE= 2 NBE= 2 NFC= 0 NFV= 0 - NROrb= 14 NOA= 2 NOB= 2 NVA= 12 NVB= 12 - Singles contribution to E2= -0.6148569575D-26 - Leave Link 801 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 18 + NBasis= 18 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 18 NOA= 2 NOB= 2 NVA= 16 NVB= 16 + Singles contribution to E2= -0.3331320325D-23 + Leave Link 801 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33387330 - LASXX= 313 LTotXX= 313 LenRXX= 313 - LTotAB= 471 MaxLAS= 3360 LenRXY= 3360 - NonZer= 3948 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 724569 + ModeAB= 2 MOrb= 2 LenV= 33384051 + LASXX= 736 LTotXX= 736 LenRXX= 736 + LTotAB= 990 MaxLAS= 6840 LenRXY= 6840 + NonZer= 7704 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728472 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -341,11 +388,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33387330 - LASXX= 313 LTotXX= 313 LenRXX= 313 - LTotAB= 330 MaxLAS= 3360 LenRXY= 3360 - NonZer= 3948 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 724569 + ModeAB= 2 MOrb= 2 LenV= 33384051 + LASXX= 736 LTotXX= 736 LenRXX= 736 + LTotAB= 749 MaxLAS= 6840 LenRXY= 6840 + NonZer= 7704 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728472 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -355,24 +402,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.3928551107D-05 E2= -0.2140983089D-04 - alpha-beta T2 = 0.2733158452D-01 E2= -0.2629311936D-01 - beta-beta T2 = 0.3928551107D-05 E2= -0.2140983089D-04 - ANorm= 0.1013577546D+01 - E2 = -0.2633593902D-01 EUMP2 = -0.14598673569976D+02 + alpha-alpha T2 = 0.2236442780D-04 E2= -0.3061056614D-03 + alpha-beta T2 = 0.2871818547D-01 E2= -0.5695710753D-01 + beta-beta T2 = 0.2236442780D-04 E2= -0.3061056614D-03 + ANorm= 0.1014279505D+01 + E2 = -0.5756931885D-01 EUMP2 = -0.14629907524110D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14598673570D+02 - Leave Link 804 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.14572338205D+02 E(PMP2)= -0.14629907524D+02 + Leave Link 804 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=828711. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -383,117 +430,109 @@ NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - MP4(R+Q)= 0.10796209D-01 + MP4(R+Q)= 0.13942047D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 5.2028843D-03 conv= 1.00D-05. - RLE energy= -0.0256403646 - E3= -0.10081765D-01 EROMP3= -0.14608755335D+02 - E4(SDQ)= -0.45261370D-02 ROMP4(SDQ)= -0.14613281472D+02 + Norm of the A-vectors is 5.9157849D-03 conv= 1.00D-05. + RLE energy= -0.0567494448 + E3= -0.13110328D-01 EROMP3= -0.14643017852D+02 + E4(SDQ)= -0.46866178D-02 ROMP4(SDQ)= -0.14647704470D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.25621495E-01 E(Corr)= -14.597959126 - NORM(A)= 0.10128014D+01 + DE(Corr)= -0.56737600E-01 E(Corr)= -14.629075805 + NORM(A)= 0.10134061D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 8.1311107D-02 conv= 1.00D-05. - RLE energy= -0.0261081487 - DE(Corr)= -0.35431825E-01 E(CORR)= -14.607769456 Delta=-9.81D-03 - NORM(A)= 0.10133421D+01 + Norm of the A-vectors is 8.4367515D-02 conv= 1.00D-05. + RLE energy= -0.0578411777 + DE(Corr)= -0.69544421E-01 E(CORR)= -14.641882627 Delta=-1.28D-02 + NORM(A)= 0.10143761D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.9513623D-02 conv= 1.00D-05. - RLE energy= 0.0123736899 - DE(Corr)= -0.35648368E-01 E(CORR)= -14.607985999 Delta=-2.17D-04 - NORM(A)= 0.10227129D+01 + Norm of the A-vectors is 8.0875678D-02 conv= 1.00D-05. + RLE energy= -0.0506919761 + DE(Corr)= -0.69948172E-01 E(CORR)= -14.642286377 Delta=-4.04D-04 + NORM(A)= 0.10081208D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.1574619D-01 conv= 1.00D-05. - RLE energy= -0.0324375763 - DE(Corr)= -0.13898152E-01 E(CORR)= -14.586235783 Delta= 2.18D-02 - NORM(A)= 0.10227600D+01 + Norm of the A-vectors is 1.0608859D-01 conv= 1.00D-05. + RLE energy= -0.0751789606 + DE(Corr)= -0.66706978E-01 E(CORR)= -14.639045183 Delta= 3.24D-03 + NORM(A)= 0.10417494D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 5.3649100D-02 conv= 1.00D-05. - RLE energy= -0.0425718079 - DE(Corr)= -0.38918532E-01 E(CORR)= -14.611256163 Delta=-2.50D-02 - NORM(A)= 0.10438803D+01 + Norm of the A-vectors is 1.5280931D-02 conv= 1.00D-05. + RLE energy= -0.0815142836 + DE(Corr)= -0.77627994E-01 E(CORR)= -14.649966199 Delta=-1.09D-02 + NORM(A)= 0.10551481D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.0593414D-02 conv= 1.00D-05. - RLE energy= -0.0451282396 - DE(Corr)= -0.43889597E-01 E(CORR)= -14.616227228 Delta=-4.97D-03 - NORM(A)= 0.10502011D+01 + Norm of the A-vectors is 9.2055529D-03 conv= 1.00D-05. + RLE energy= -0.0790826548 + DE(Corr)= -0.80192751E-01 E(CORR)= -14.652530956 Delta=-2.56D-03 + NORM(A)= 0.10494295D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 4.6953665D-04 conv= 1.00D-05. - RLE energy= -0.0450275021 - DE(Corr)= -0.45079991E-01 E(CORR)= -14.617417622 Delta=-1.19D-03 - NORM(A)= 0.10499201D+01 + Norm of the A-vectors is 7.4879546D-04 conv= 1.00D-05. + RLE energy= -0.0792227025 + DE(Corr)= -0.79162938E-01 E(CORR)= -14.651501144 Delta= 1.03D-03 + NORM(A)= 0.10498116D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.2853652D-05 conv= 1.00D-05. - RLE energy= -0.0450367904 - DE(Corr)= -0.45029366E-01 E(CORR)= -14.617366997 Delta= 5.06D-05 - NORM(A)= 0.10499457D+01 + Norm of the A-vectors is 8.9467776D-05 conv= 1.00D-05. + RLE energy= -0.0792420938 + DE(Corr)= -0.79232159E-01 E(CORR)= -14.651570364 Delta=-6.92D-05 + NORM(A)= 0.10498648D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.6049462D-05 conv= 1.00D-05. - RLE energy= -0.0450300201 - DE(Corr)= -0.45034093E-01 E(CORR)= -14.617371724 Delta=-4.73D-06 - NORM(A)= 0.10499267D+01 + Norm of the A-vectors is 4.7882824D-06 conv= 1.00D-05. + RLE energy= -0.0792415432 + DE(Corr)= -0.79241741E-01 E(CORR)= -14.651579946 Delta=-9.58D-06 + NORM(A)= 0.10498632D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 6.4891500D-06 conv= 1.00D-05. - RLE energy= -0.0450313924 - DE(Corr)= -0.45030702E-01 E(CORR)= -14.617368333 Delta= 3.39D-06 - NORM(A)= 0.10499305D+01 + Norm of the A-vectors is 1.4200195D-06 conv= 1.00D-05. + RLE energy= -0.0792413562 + DE(Corr)= -0.79241461E-01 E(CORR)= -14.651579666 Delta= 2.80D-07 + NORM(A)= 0.10498627D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.0992876D-07 conv= 1.00D-05. - RLE energy= -0.0450313827 - DE(Corr)= -0.45031388E-01 E(CORR)= -14.617369019 Delta=-6.85D-07 - NORM(A)= 0.10499305D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 10 - NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.9817693D-08 conv= 1.00D-05. - RLE energy= -0.0450313835 - DE(Corr)= -0.45031383E-01 E(CORR)= -14.617369014 Delta= 4.45D-09 - NORM(A)= 0.10499305D+01 - CI/CC converged in 12 iterations to DelEn= 4.45D-09 Conv= 1.00D-07 ErrA1= 1.98D-08 Conv= 1.00D-05 + Norm of the A-vectors is 2.7702914D-07 conv= 1.00D-05. + RLE energy= -0.0792413765 + DE(Corr)= -0.79241368E-01 E(CORR)= -14.651579573 Delta= 9.30D-08 + NORM(A)= 0.10498627D+01 + CI/CC converged in 11 iterations to DelEn= 9.30D-08 Conv= 1.00D-07 ErrA1= 2.77D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value - ABAB 2 2 3 3 -0.149302D+00 - ABAB 2 2 4 4 -0.149302D+00 - ABAB 2 2 5 5 -0.149302D+00 - Largest amplitude= 1.49D-01 - Time for triples= 0.36 seconds. - T4(CCSD)= -0.40030273D-04 - T5(CCSD)= 0.19528946D-05 - CCSD(T)= -0.14617407091D+02 + ABAB 2 2 5 5 -0.147345D+00 + ABAB 2 2 3 3 -0.147345D+00 + ABAB 2 2 4 4 -0.147345D+00 + Largest amplitude= 1.47D-01 + Time for triples= 0.98 seconds. + T4(CCSD)= -0.24704038D-03 + T5(CCSD)= 0.63970803D-05 + CCSD(T)= -0.14651820216D+02 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 12:42:50 2019, MaxMem= 33554432 cpu: 2.3 + Leave Link 913 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -506,173 +545,259 @@ Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (T2G) (T2G) (T2G) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) The electronic state is 1-A1G. - Alpha occ. eigenvalues -- -4.73233 -0.30904 - Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018 - Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077 - Alpha virt. eigenvalues -- 0.65077 0.65077 + Alpha occ. eigenvalues -- -4.73254 -0.30907 + Alpha virt. eigenvalues -- 0.05814 0.05814 0.05814 0.27311 0.34964 + Alpha virt. eigenvalues -- 0.34964 0.34964 0.65072 0.65072 0.65072 + Alpha virt. eigenvalues -- 0.65072 0.65072 8.16530 10.01300 10.01300 + Alpha virt. eigenvalues -- 10.01300 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826 - 1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000 - 2 2S 0.01150 0.48473 0.00000 0.00000 0.00000 - 3 3S -0.00376 0.58012 0.00000 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959 - 5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000 - 6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332 - 8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000 - 9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -4.73254 -0.30907 0.05814 0.05814 0.05814 + 1 1 Be 1S 0.99874 -0.18377 0.00000 0.00000 0.00000 + 2 2S 0.01150 0.48450 0.00000 0.00000 0.00000 + 3 3S -0.00375 0.58038 0.00000 0.00000 0.00000 + 4 4S -0.00008 -0.00052 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.29813 + 6 5PY 0.00000 0.00000 0.00000 0.29813 0.00000 + 7 5PZ 0.00000 0.00000 0.29813 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.79426 + 9 6PY 0.00000 0.00000 0.00000 0.79426 0.00000 + 10 6PZ 0.00000 0.00000 0.79426 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297 + 12 7PY 0.00000 0.00000 0.00000 0.00297 0.00000 + 13 7PZ 0.00000 0.00000 0.00297 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V - Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077 - 1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000 - 2 2S 1.67035 0.00000 0.00000 0.00000 0.00000 - 3 3S -1.63956 0.00000 0.00000 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000 - 5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000 - 6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000 - 8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000 - 9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - (T2G)--V (T2G)--V (T2G)--V (EG)--V - Eigenvalues -- 0.65077 0.65077 0.65077 0.65077 - 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 - 2 2S 0.00000 0.00000 0.00000 0.00000 - 3 3S 0.00000 0.00000 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.41843 - 11 6D+1 0.00000 1.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 1.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.90825 - 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Eigenvalues -- 0.27311 0.34964 0.34964 0.34964 0.65072 + 1 1 Be 1S -0.15333 0.00000 0.00000 0.00000 0.00000 + 2 2S 1.64790 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.62850 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.15604 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 1.20482 0.00000 + 6 5PY 0.00000 0.00000 1.20482 0.00000 0.00000 + 7 5PZ 0.00000 1.20482 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.95294 0.00000 + 9 6PY 0.00000 0.00000 -0.95294 0.00000 0.00000 + 10 6PZ 0.00000 -0.95294 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.00721 0.00000 + 12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000 + 13 7PZ 0.00000 -0.00721 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.99314 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.11697 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 0.65072 0.65072 0.65072 0.65072 8.16530 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -2.49558 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.44188 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.23855 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.73035 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.11697 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 1.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 1.00000 0.00000 + 17 8D+2 0.99314 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.00000 0.00000 0.00000 0.00000 + 16 17 18 + (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- 10.01300 10.01300 10.01300 + 1 1 Be 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.25079 0.00000 + 6 5PY -0.25079 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.25079 + 8 6PX 0.00000 0.12637 0.00000 + 9 6PY 0.12637 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.12637 + 11 7PX 0.00000 1.02162 0.00000 + 12 7PY 1.02162 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 1.02162 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 - 1 1 Be 1S 1.03129 - 2 2S -0.07783 0.23510 - 3 3S -0.11063 0.28116 0.33655 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 Be 1S 1.03126 + 2 2S -0.07755 0.23488 + 3 3S -0.11040 0.28115 0.33685 + 4 4S 0.00002 -0.00025 -0.00030 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 4PZ 0.00000 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 - 1 1 Be 1S 1.03129 - 2 2S -0.07783 0.23510 - 3 3S -0.11063 0.28116 0.33655 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 Be 1S 1.03126 + 2 2S -0.07755 0.23488 + 3 3S -0.11040 0.28115 0.33685 + 4 4S 0.00002 -0.00025 -0.00030 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 4PZ 0.00000 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 - 1 1 Be 1S 2.06259 - 2 2S -0.02593 0.47020 - 3 3S -0.03676 0.45975 0.67310 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 Be 1S 2.06251 + 2 2S -0.02584 0.46975 + 3 3S -0.03668 0.45974 0.67371 + 4 4S 0.00004 -0.00012 -0.00012 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 4PZ 0.00000 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Be 1S 1.99990 0.99995 0.99995 0.00000 - 2 2S 0.90402 0.45201 0.45201 0.00000 - 3 3S 1.09609 0.54804 0.54804 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 1 1 Be 1S 2.00003 1.00002 1.00002 0.00000 + 2 2S 0.90354 0.45177 0.45177 0.00000 + 3 3S 1.09664 0.54832 0.54832 0.00000 + 4 4S -0.00021 -0.00010 -0.00010 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Be 4.000000 @@ -686,12 +811,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 0.000000 - Electronic spatial extent (au): = 17.2270 + Electronic spatial extent (au): = 17.2325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -7.7236 YY= -7.7236 ZZ= -7.7236 + XX= -7.7261 YY= -7.7261 ZZ= -7.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -701,36 +826,40 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000 + XXXX= -19.7285 YYYY= -19.7285 ZZZZ= -19.7285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724 + ZZZY= 0.0000 XXYY= -6.5762 XXZZ= -6.5762 YYZZ= -6.5762 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01 - Symmetry AG KE= 1.457235358115D+01 - Symmetry B1G KE= 4.179930685881D-62 - Symmetry B2G KE= 3.506663407802D-62 - Symmetry B3G KE= 3.974930246432D-62 + N-N= 0.000000000000D+00 E-N=-3.363318202590D+01 KE= 1.457172996179D+01 + Symmetry AG KE= 1.457172996179D+01 + Symmetry B1G KE= 2.473604662306D-62 + Symmetry B2G KE= 2.993579240887D-62 + Symmetry B3G KE= 2.529236900958D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -4.732326 6.785457 - 2 (A1G)--O -0.309039 0.500720 - 3 (T1U)--V 0.058259 0.223515 - 4 (T1U)--V 0.058259 0.223515 - 5 (T1U)--V 0.058259 0.223515 - 6 (A1G)--V 0.298823 0.632947 - 7 (T1U)--V 0.350180 0.833194 - 8 (T1U)--V 0.350180 0.833194 - 9 (T1U)--V 0.350180 0.833194 - 10 (EG)--V 0.650773 0.833000 - 11 (T2G)--V 0.650773 0.833000 - 12 (T2G)--V 0.650773 0.833000 - 13 (T2G)--V 0.650773 0.833000 - 14 (EG)--V 0.650773 0.833000 - Total kinetic energy from orbitals= 1.457235358115D+01 + 1 (A1G)--O -4.732543 6.785938 + 2 (A1G)--O -0.309069 0.499927 + 3 (T1U)--V 0.058140 0.224417 + 4 (T1U)--V 0.058140 0.224417 + 5 (T1U)--V 0.058140 0.224417 + 6 (A1G)--V 0.273111 0.767741 + 7 (T1U)--V 0.349640 0.823418 + 8 (T1U)--V 0.349640 0.823418 + 9 (T1U)--V 0.349640 0.823418 + 10 (EG)--V 0.650723 0.833000 + 11 (EG)--V 0.650723 0.833000 + 12 (T2G)--V 0.650723 0.833000 + 13 (T2G)--V 0.650723 0.833000 + 14 (T2G)--V 0.650723 0.833000 + 15 (A1G)--V 8.165302 20.258641 + 16 (T1U)--V 10.013004 15.723414 + 17 (T1U)--V 10.013004 15.723414 + 18 (T1U)--V 10.013004 15.723414 + Total kinetic energy from orbitals= 1.457172996179D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.00000 0.00000 0.00000 0.00000 @@ -760,24 +889,17 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 12:42:51 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1\LOOS\27-Mar-2019\0\ - \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, - 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723376\MP2=-14.5986 - 736\MP3=-14.6087553\PUHF=-14.5723376\PMP2-0=-14.5986736\MP4SDQ=-14.613 - 2815\CCSD=-14.617369\CCSD(T)=-14.6174071\RMSD=4.164e-10\PG=OH [O(Be1)] - \\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve + rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723382\MP2=-14.6299075\MP3= + -14.6430179\PUHF=-14.5723382\PMP2-0=-14.6299075\MP4SDQ=-14.6477045\CCS + D=-14.6515796\CCSD(T)=-14.6518202\RMSD=5.326e-10\PG=OH [O(Be1)]\\@ - ON THE SURVIVAL OF THE FITTEST - - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, - SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN - AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT - MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING - FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES - MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." - -- ALAN KAY, SCI.AM. SEPTEMBER 1984 - Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. + A people that values its privileges above its principles soon loses both. + -- Dwight D. Eisenhower + Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 12:42:51 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:12:47 2019. diff --git a/G09/Mixed_core/Atoms/vdz/Li.out b/G09/Mixed_core/Atoms/vdz/Li.out index 1acf885..60e9431 100644 --- a/G09/Mixed_core/Atoms/vdz/Li.out +++ b/G09/Mixed_core/Atoms/vdz/Li.out @@ -2,8 +2,8 @@ Input=Li.inp Output=Li.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2300.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2301. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35600.inp" -scrdir="/mnt/beegfs/tmpdir/44024/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35601. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 12:43:35 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:12:47 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 - Leave Link 101 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,45 @@ --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 + Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 + Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 + Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 + Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 + Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 + Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 + Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 + Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 + Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 + Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 + Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 + Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 + Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 + Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 + S 1 1.00 + Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 + Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 + Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 + P 1 1.00 + Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 3 primitive shells out of 22 were deleted. + Ernie: 3 primitive shells out of 24 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1469000000D+04 0.7665304626D-03 @@ -158,31 +192,35 @@ 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2805000000D-01 0.1000000000D+01 - Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9060000000D+00 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 - Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.2403000000D-01 0.1000000000D+01 - Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.3242000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1239000000D+00 0.1000000000D+01 - There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. - There are 2 symmetry adapted cartesian basis functions of B1U symmetry. - There are 2 symmetry adapted cartesian basis functions of B2U symmetry. - There are 2 symmetry adapted cartesian basis functions of B3U symmetry. - There are 5 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. - There are 2 symmetry adapted basis functions of B1U symmetry. - There are 2 symmetry adapted basis functions of B2U symmetry. - There are 2 symmetry adapted basis functions of B3U symmetry. - 14 basis functions, 32 primitive gaussians, 15 cartesian basis functions + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 36 primitive gaussians, 19 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -192,17 +230,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2 - NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 - Leave Link 302 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 18 RedAO= T EigKep= 2.29D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -213,21 +251,21 @@ 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= -7.38581788230174 + Harris En= -7.38701324956065 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) - Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) - (T2G) (T2G) (EG) (EG) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1 (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=854722. - IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 - LenX= 33530566 LenY= 33529684 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865331. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 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. @@ -235,107 +273,117 @@ 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -7.43131607714881 - DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02 - ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04 - IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + E= -7.42989063126614 + DIIS: error= 2.78D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42989063126614 IErMin= 1 ErrMin= 2.78D-02 + ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-03 BMatP= 4.80D-03 + IDIUse=3 WtCom= 7.22D-01 WtEn= 2.78D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02 + RMSDP=4.22D-03 MaxDP=4.80D-02 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: - E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T - DIIS: error= 6.78D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03 - ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04 - IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 + E= -7.43109766654022 Delta-E= -0.001207035274 Rises=F Damp=T + DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43109766654022 IErMin= 2 ErrMin= 1.45D-02 + ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.80D-03 + IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.102D+01 0.202D+01 - Gap= 0.086 Goal= None Shift= 0.000 - RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02 + Coeff: -0.933D+00 0.193D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=2.58D-02 DE=-1.21D-03 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 1: - E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F - DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03 - ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 - Coeff-Com: -0.532D+00 0.972D+00 0.560D+00 + E= -7.43240313430237 Delta-E= -0.001305467762 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43240313430237 IErMin= 3 ErrMin= 7.95D-04 + ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.31D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 + Coeff-Com: -0.449D+00 0.844D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.526D+00 0.962D+00 0.564D+00 + Coeff: -0.445D+00 0.837D+00 0.608D+00 Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03 + RMSDP=5.34D-04 MaxDP=9.40D-03 DE=-1.31D-03 OVMax= 4.67D-03 Cycle 4 Pass 1 IDiag 1: - E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F - DIIS: error= 5.51D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04 - ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 - Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01 + E= -7.43241591700051 Delta-E= -0.000012782698 Rises=F Damp=F + DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43241591700051 IErMin= 4 ErrMin= 3.60D-04 + ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 3.74D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 + Coeff-Com: -0.855D-01 0.171D+00-0.697D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01 + Coeff: -0.852D-01 0.170D+00-0.695D+00 0.161D+01 Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02 + RMSDP=4.25D-04 MaxDP=7.44D-03 DE=-1.28D-05 OVMax= 3.75D-03 Cycle 5 Pass 1 IDiag 1: - E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F - DIIS: error= 4.87D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04 - ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 - Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21 - Inversion failed. Reducing to 4 matrices. - Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00 + E= -7.43241972712923 Delta-E= -0.000003810129 Rises=F Damp=F + DIIS: error= 7.10D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241972712923 IErMin= 5 ErrMin= 7.10D-05 + ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 7.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01 + Coeff: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01 Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03 + RMSDP=9.56D-05 MaxDP=1.68D-03 DE=-3.81D-06 OVMax= 8.45D-04 Cycle 6 Pass 1 IDiag 1: - E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F - DIIS: error= 3.66D-06 at cycle 6 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06 - ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06 + E= -7.43241988225128 Delta-E= -0.000000155122 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43241988225128 IErMin= 6 ErrMin= 6.98D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22 - Inversion failed. Reducing to 4 matrices. - Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00 - Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00 + Coeff-Com: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01 + Coeff: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01 Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05 + RMSDP=1.05D-05 MaxDP=1.84D-04 DE=-1.55D-07 OVMax= 9.25D-05 Cycle 7 Pass 1 IDiag 1: - E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F - DIIS: error= 5.51D-09 at cycle 7 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09 - ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11 + E= -7.43241988378471 Delta-E= -0.000000001533 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43241988378471 IErMin= 7 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28 - Inversion failed. Reducing to 4 matrices. - Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00 - Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00 + Coeff-Com: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01 + Coeff: 0.103D+01 Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08 + RMSDP=6.06D-08 MaxDP=1.07D-06 DE=-1.53D-09 OVMax= 5.36D-07 - SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles - NFock= 7 Conv=0.65D-08 -V/T= 2.0000 + Cycle 8 Pass 1 IDiag 1: + E= -7.43241988378475 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.92D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43241988378475 IErMin= 8 ErrMin= 2.92D-09 + ErrMax= 2.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-17 BMatP= 7.74D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 1.73D-28 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01 + Coeff: 0.102D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=4.42D-09 MaxDP=7.77D-08 DE=-4.35D-14 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -7.43241988378 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00 + KE= 7.432129819965D+00 PE=-1.714560217900D+01 EE= 2.281052475247D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -347,19 +395,19 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Range of M.O.s used for correlation: 1 14 - NBasis= 14 NAE= 2 NBE= 1 NFC= 0 NFV= 0 - NROrb= 14 NOA= 2 NOB= 1 NVA= 12 NVB= 13 - Singles contribution to E2= -0.5893667013D-06 - Leave Link 801 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 18 + NBasis= 18 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1451654593D-04 + Leave Link 801 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33387577 - LASXX= 313 LTotXX= 313 LenRXX= 313 - LTotAB= 471 MaxLAS= 3360 LenRXY= 3360 - NonZer= 3948 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 724569 + ModeAB= 2 MOrb= 2 LenV= 33384286 + LASXX= 736 LTotXX= 736 LenRXX= 736 + LTotAB= 990 MaxLAS= 6840 LenRXY= 6840 + NonZer= 7704 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728472 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -368,11 +416,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33387577 - LASXX= 166 LTotXX= 166 LenRXX= 166 - LTotAB= 174 MaxLAS= 1680 LenRXY= 1680 - NonZer= 1974 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 722742 + ModeAB= 2 MOrb= 1 LenV= 33384286 + LASXX= 384 LTotXX= 384 LenRXX= 384 + LTotAB= 390 MaxLAS= 3420 LenRXY= 3420 + NonZer= 3852 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724700 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. @@ -382,24 +430,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2783693378D-05 E2= -0.7968608829D-05 - alpha-beta T2 = 0.5228553728D-04 E2= -0.1849940992D-03 + alpha-alpha T2 = 0.2497394631D-04 E2= -0.1943801550D-03 + alpha-beta T2 = 0.2095810775D-02 E2= -0.2881746202D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1000027646D+01 - E2 = -0.1935520747D-03 EUMP2 = -0.74326134317508D+01 + ANorm= 0.1001061108D+01 + E2 = -0.2902635872D-01 EUMP2 = -0.74614462425049D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.74324198797D+01 E(PMP2)= -0.74326134318D+01 - Leave Link 804 at Wed Mar 27 12:43:38 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.74324198838D+01 E(PMP2)= -0.74614462425D+01 + Leave Link 804 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=828711. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -410,79 +458,79 @@ NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - MP4(R+Q)= 0.17104251D-04 + MP4(R+Q)= 0.40696777D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 6.2411305D-07 conv= 1.00D-05. - RLE energy= -0.0001935433 - E3= -0.17094857D-04 EROMP3= -0.74326305266D+01 - E4(SDQ)= -0.56116652D-05 ROMP4(SDQ)= -0.74326361383D+01 + Norm of the A-vectors is 1.9053297D-04 conv= 1.00D-05. + RLE energy= -0.0289652800 + E3= -0.40080411D-02 EROMP3= -0.74654542836D+01 + E4(SDQ)= -0.50470378D-03 ROMP4(SDQ)= -0.74659589874D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.19354332E-03 E(Corr)= -7.4326134230 - NORM(A)= 0.10000276D+01 + DE(Corr)= -0.28965149E-01 E(Corr)= -7.4613850331 + NORM(A)= 0.10010562D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.9261984D-03 conv= 1.00D-05. - RLE energy= -0.0001935461 - DE(Corr)= -0.21063718E-03 E(CORR)= -7.4326305169 Delta=-1.71D-05 - NORM(A)= 0.10000276D+01 + Norm of the A-vectors is 8.9604494D-03 conv= 1.00D-05. + RLE energy= -0.0292465195 + DE(Corr)= -0.32964626E-01 E(CORR)= -7.4653845093 Delta=-4.00D-03 + NORM(A)= 0.10010772D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.9259213D-03 conv= 1.00D-05. - RLE energy= -0.0001934711 - DE(Corr)= -0.21063811E-03 E(CORR)= -7.4326305178 Delta=-9.28D-10 - NORM(A)= 0.10000276D+01 + Norm of the A-vectors is 8.4339624D-03 conv= 1.00D-05. + RLE energy= -0.0302001629 + DE(Corr)= -0.33003142E-01 E(CORR)= -7.4654230260 Delta=-3.85D-05 + NORM(A)= 0.10011508D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.9319706D-03 conv= 1.00D-05. - RLE energy= -0.0001933307 - DE(Corr)= -0.21061684E-03 E(CORR)= -7.4326304965 Delta= 2.13D-08 - NORM(A)= 0.10000276D+01 + Norm of the A-vectors is 6.5948778D-03 conv= 1.00D-05. + RLE energy= -0.0357937843 + DE(Corr)= -0.33134302E-01 E(CORR)= -7.4655541862 Delta=-1.31D-04 + NORM(A)= 0.10016380D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.9433132D-03 conv= 1.00D-05. - RLE energy= -0.0001943788 - DE(Corr)= -0.21057690E-03 E(CORR)= -7.4326304566 Delta= 3.99D-08 - NORM(A)= 0.10000280D+01 + Norm of the A-vectors is 4.2200953D-03 conv= 1.00D-05. + RLE energy= -0.0342190811 + DE(Corr)= -0.33900698E-01 E(CORR)= -7.4663205821 Delta=-7.66D-04 + NORM(A)= 0.10014917D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.8587813D-03 conv= 1.00D-05. - RLE energy= -0.0002174139 - DE(Corr)= -0.21087441E-03 E(CORR)= -7.4326307541 Delta=-2.98D-07 - NORM(A)= 0.10000379D+01 + Norm of the A-vectors is 1.1932565D-03 conv= 1.00D-05. + RLE energy= -0.0336008680 + DE(Corr)= -0.33685447E-01 E(CORR)= -7.4661053306 Delta= 2.15D-04 + NORM(A)= 0.10014362D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.1834883D-07 conv= 1.00D-05. - RLE energy= -0.0002174135 - DE(Corr)= -0.21741362E-03 E(CORR)= -7.4326372933 Delta=-6.54D-06 - NORM(A)= 0.10000378D+01 + Norm of the A-vectors is 9.0593748D-07 conv= 1.00D-05. + RLE energy= -0.0336008662 + DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207358 Delta= 8.46D-05 + NORM(A)= 0.10014362D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 3.0446735D-08 conv= 1.00D-05. - RLE energy= -0.0002174135 - DE(Corr)= -0.21741353E-03 E(CORR)= -7.4326372932 Delta= 9.13D-11 - NORM(A)= 0.10000378D+01 - CI/CC converged in 8 iterations to DelEn= 9.13D-11 Conv= 1.00D-07 ErrA1= 3.04D-08 Conv= 1.00D-05 - Largest amplitude= 3.59D-03 - Time for triples= 0.45 seconds. - T4(CCSD)= -0.23827127D-06 - T5(CCSD)= -0.13620034D-08 - CCSD(T)= -0.74326375328D+01 + Norm of the A-vectors is 1.9018977D-07 conv= 1.00D-05. + RLE energy= -0.0336008515 + DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207354 Delta= 4.44D-10 + NORM(A)= 0.10014362D+01 + CI/CC converged in 8 iterations to DelEn= 4.44D-10 Conv= 1.00D-07 ErrA1= 1.90D-07 Conv= 1.00D-05 + Largest amplitude= 3.28D-02 + Time for triples= 0.13 seconds. + T4(CCSD)= -0.37491871D-05 + T5(CCSD)= 0.11847014D-07 + CCSD(T)= -0.74660244727D+01 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 12:43:41 2019, MaxMem= 33554432 cpu: 1.7 + Leave Link 913 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -495,173 +543,259 @@ Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (T2G) (T2G) (T2G) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) The electronic state is 2-A1G. - Alpha occ. eigenvalues -- -2.48467 -0.19631 - Alpha virt. eigenvalues -- 0.02441 0.02441 0.02441 0.14324 0.15722 - Alpha virt. eigenvalues -- 0.15722 0.15722 0.34905 0.34905 0.34905 - Alpha virt. eigenvalues -- 0.34905 0.34905 + Alpha occ. eigenvalues -- -2.48468 -0.19631 + Alpha virt. eigenvalues -- 0.02439 0.02439 0.02439 0.12175 0.15703 + Alpha virt. eigenvalues -- 0.15703 0.15703 0.34905 0.34905 0.34905 + Alpha virt. eigenvalues -- 0.34905 0.34905 4.02051 5.56576 5.56576 + Alpha virt. eigenvalues -- 5.56576 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -2.48467 -0.19631 0.02441 0.02441 0.02441 - 1 1 Li 1S 0.99931 -0.15654 0.00000 0.00000 0.00000 - 2 2S 0.00900 0.53068 0.00000 0.00000 0.00000 - 3 3S -0.00318 0.51766 0.00000 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 0.15856 - 5 4PY 0.00000 0.00000 0.00000 0.15856 0.00000 - 6 4PZ 0.00000 0.00000 0.15856 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.89298 - 8 5PY 0.00000 0.00000 0.00000 0.89298 0.00000 - 9 5PZ 0.00000 0.00000 0.89298 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -2.48468 -0.19631 0.02439 0.02439 0.02439 + 1 1 Li 1S 0.99927 -0.15657 0.00000 0.00000 0.00000 + 2 2S 0.00900 0.53072 0.00000 0.00000 0.00000 + 3 3S -0.00318 0.51762 0.00000 0.00000 0.00000 + 4 4S 0.00004 0.00003 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15746 + 6 5PY 0.00000 0.00000 0.15746 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.15746 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.89370 + 9 6PY 0.00000 0.00000 0.89370 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.89370 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00238 + 12 7PY 0.00000 0.00000 0.00238 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00238 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V - Eigenvalues -- 0.14324 0.15722 0.15722 0.15722 0.34905 - 1 1 Li 1S -0.05100 0.00000 0.00000 0.00000 0.00000 - 2 2S -1.89469 0.00000 0.00000 0.00000 0.00000 - 3 3S 1.90662 0.00000 0.00000 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 1.27333 0.00000 - 5 4PY 0.00000 0.00000 1.27333 0.00000 0.00000 - 6 4PZ 0.00000 1.27333 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 -0.92146 0.00000 - 8 5PY 0.00000 0.00000 -0.92146 0.00000 0.00000 - 9 5PZ 0.00000 -0.92146 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43357 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.90112 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - (T2G)--V (T2G)--V (T2G)--V (EG)--V - Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 - 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 - 2 2S 0.00000 0.00000 0.00000 0.00000 - 3 3S 0.00000 0.00000 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.90112 - 11 6D+1 0.00000 1.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 1.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.43357 - 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Eigenvalues -- 0.12175 0.15703 0.15703 0.15703 0.34905 + 1 1 Li 1S 0.11801 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.86852 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.89382 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.18624 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 1.27440 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 1.27440 0.00000 + 7 5PZ 0.00000 1.27440 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.92154 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.92154 0.00000 + 10 6PZ 0.00000 -0.92154 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.00541 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00541 0.00000 + 13 7PZ 0.00000 -0.00541 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00194 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 4.02051 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -2.28983 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.42407 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.24378 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.52122 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00194 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 1.00000 0.00000 + 16 8D-1 0.00000 1.00000 0.00000 0.00000 0.00000 + 17 8D+2 1.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000 + 16 17 18 + (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- 5.56576 5.56576 5.56576 + 1 1 Li 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.18128 + 6 5PY 0.00000 -0.18128 0.00000 + 7 5PZ -0.18128 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.09840 + 9 6PY 0.00000 0.09840 0.00000 + 10 6PZ 0.09840 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.01070 + 12 7PY 0.00000 1.01070 0.00000 + 13 7PZ 1.01070 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 - 1 1 Li 1S 1.02312 - 2 2S -0.07408 0.28170 - 3 3S -0.08421 0.27468 0.26798 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 1.02306 + 2 2S -0.07411 0.28174 + 3 3S -0.08423 0.27468 0.26794 + 4 4S 0.00004 0.00002 0.00002 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 4PZ 0.00000 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 - 1 1 Li 1S 0.99862 + 1 1 Li 1S 0.99854 2 2S 0.00899 0.00008 3 3S -0.00318 -0.00003 0.00001 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00004 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 4PZ 0.00000 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 - 1 1 Li 1S 2.02174 - 2 2S -0.00849 0.28178 - 3 3S -0.01381 0.23653 0.26799 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 2.02160 + 2 2S -0.00849 0.28182 + 3 3S -0.01381 0.23653 0.26795 + 4 4S 0.00007 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 4PZ 0.00000 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 12 13 14 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Li 1S 1.99945 1.00016 0.99929 0.00087 - 2 2S 0.50983 0.50860 0.00123 0.50737 - 3 3S 0.49072 0.49124 -0.00052 0.49175 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 1.99937 1.00012 0.99925 0.00087 + 2 2S 0.50987 0.50864 0.00123 0.50741 + 3 3S 0.49068 0.49120 -0.00052 0.49171 + 4 4S 0.00008 0.00004 0.00004 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Li 3.000000 @@ -675,12 +809,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 1.000000 - Electronic spatial extent (au): = 18.5975 + Electronic spatial extent (au): = 18.5968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -8.3381 YY= -8.3381 ZZ= -8.3381 + XX= -8.3378 YY= -8.3378 ZZ= -8.3378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -690,39 +824,43 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -42.1863 YYYY= -42.1863 ZZZZ= -42.1863 XXXY= 0.0000 + XXXX= -42.1832 YYYY= -42.1832 ZZZZ= -42.1832 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -14.0621 XXZZ= -14.0621 YYZZ= -14.0621 + ZZZY= 0.0000 XXYY= -14.0611 XXZZ= -14.0611 YYZZ= -14.0611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-1.714589452652D+01 KE= 7.432403460395D+00 - Symmetry AG KE= 7.432403460395D+00 - Symmetry B1G KE= 4.684078598179D-63 - Symmetry B2G KE= 3.475470436205D-63 - Symmetry B3G KE= 5.907072915345D-63 + N-N= 0.000000000000D+00 E-N=-1.714560216058D+01 KE= 7.432129819965D+00 + Symmetry AG KE= 7.432129819965D+00 + Symmetry B1G KE= 5.717686610001D-63 + Symmetry B2G KE= 7.068189883996D-63 + Symmetry B3G KE= 4.556482347556D-63 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -2.484672 3.611753 - 2 (A1G)--O -0.196306 0.208897 - 3 (T1U)--V 0.024408 0.070557 - 4 (T1U)--V 0.024408 0.070557 - 5 (T1U)--V 0.024408 0.070557 - 6 (A1G)--V 0.143241 0.238260 - 7 (T1U)--V 0.157218 0.320659 - 8 (T1U)--V 0.157218 0.320659 - 9 (T1U)--V 0.157218 0.320659 - 10 (EG)--V 0.349050 0.433650 - 11 (T2G)--V 0.349050 0.433650 - 12 (T2G)--V 0.349050 0.433650 - 13 (T2G)--V 0.349050 0.433650 - 14 (EG)--V 0.349050 0.433650 - Total kinetic energy from orbitals= 7.641300876279D+00 + 1 (A1G)--O -2.484682 3.611604 + 2 (A1G)--O -0.196306 0.208923 + 3 (T1U)--V 0.024392 0.070681 + 4 (T1U)--V 0.024392 0.070681 + 5 (T1U)--V 0.024392 0.070681 + 6 (A1G)--V 0.121751 0.287713 + 7 (T1U)--V 0.157035 0.318123 + 8 (T1U)--V 0.157035 0.318123 + 9 (T1U)--V 0.157035 0.318123 + 10 (EG)--V 0.349052 0.433650 + 11 (EG)--V 0.349052 0.433650 + 12 (T2G)--V 0.349052 0.433650 + 13 (T2G)--V 0.349052 0.433650 + 14 (T2G)--V 0.349052 0.433650 + 15 (A1G)--V 4.020514 9.854872 + 16 (T1U)--V 5.565760 8.197385 + 17 (T1U)--V 5.565760 8.197385 + 18 (T1U)--V 5.565760 8.197385 + Total kinetic energy from orbitals= 7.641052344302D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Li(7) 0.15928 276.71770 98.73975 92.30309 + 1 Li(7) 0.15933 276.79433 98.76709 92.32865 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR @@ -749,17 +887,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li1(2)\LOOS\27-Mar-2019 - \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ - \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.432 - 6134\MP3=-7.4326305\PUHF=-7.4324199\PMP2-0=-7.4326134\MP4SDQ=-7.432636 - 1\CCSD=-7.4326373\CCSD(T)=-7.4326375\RMSD=6.470e-09\PG=OH [O(Li1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.4614462\MP3 + =-7.4654543\PUHF=-7.4324199\PMP2-0=-7.4614462\MP4SDQ=-7.465959\CCSD=-7 + .4660207\CCSD(T)=-7.4660245\RMSD=4.417e-09\PG=OH [O(Li1)]\\@ - Change starts when someone sees the next step. - -- William Drayton - Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. + NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. + + -- CHARLES DARWIN + Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 12:43:42 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:12:52 2019. diff --git a/G09/Mixed_core/Atoms/vdz/Na.out b/G09/Mixed_core/Atoms/vdz/Na.out index df91039..22f9206 100644 --- a/G09/Mixed_core/Atoms/vdz/Na.out +++ b/G09/Mixed_core/Atoms/vdz/Na.out @@ -2,8 +2,8 @@ Input=Na.inp Output=Na.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2308.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2309. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35602.inp" -scrdir="/mnt/beegfs/tmpdir/44024/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35603. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 12:44:18 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:12:52 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 - Leave Link 101 at Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,77 @@ --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04 + Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03 + Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02 + Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02 + Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01 + Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01 + Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01 + Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02 + Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03 + Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03 + Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04 + Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04 + Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03 + Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02 + Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02 + Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01 + Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01 + Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02 + Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01 + Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01 + Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05 + Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04 + Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04 + Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03 + Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03 + Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02 + Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02 + Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02 + Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01 + Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01 + Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01 + S 1 1.00 + Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03 + Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02 + Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01 + Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01 + Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01 + Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01 + Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04 + Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03 + Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02 + Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02 + Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02 + Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02 + Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01 + P 1 1.00 + Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 10 primitive shells out of 50 were deleted. + Ernie: 10 primitive shells out of 53 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3170000000D+05 0.4576968739D-03 @@ -171,41 +237,47 @@ 0.5640000000D-01 0.1064412228D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2307000000D-01 0.1000000000D+01 - Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7040000000D+00 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 - Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 - Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.2053000000D-01 0.1000000000D+01 - Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.9730000000D-01 0.1000000000D+01 - There are 7 symmetry adapted cartesian basis functions of AG symmetry. - There are 1 symmetry adapted cartesian basis functions of B1G symmetry. - There are 1 symmetry adapted cartesian basis functions of B2G symmetry. - There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.2949000000D+01 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. - There are 3 symmetry adapted cartesian basis functions of B1U symmetry. - There are 3 symmetry adapted cartesian basis functions of B2U symmetry. - There are 3 symmetry adapted cartesian basis functions of B3U symmetry. - There are 6 symmetry adapted basis functions of AG symmetry. - There are 1 symmetry adapted basis functions of B1G symmetry. - There are 1 symmetry adapted basis functions of B2G symmetry. - There are 1 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. - There are 3 symmetry adapted basis functions of B1U symmetry. - There are 3 symmetry adapted basis functions of B2U symmetry. - There are 3 symmetry adapted basis functions of B3U symmetry. - 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -215,17 +287,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3 - NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 - Leave Link 302 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 27 RedAO= T EigKep= 9.69D-02 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -236,21 +308,22 @@ 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= -161.623665963404 + Harris En= -161.627586859592 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (EG) (T2G) (T2G) (EG) (T2G) The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.1 (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=876837. - IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 - LenX= 33527168 LenY= 33526286 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 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. @@ -258,101 +331,129 @@ 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -161.849538018426 - DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02 - ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 - IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 + E= -161.844360295053 + DIIS: error= 8.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.844360295053 IErMin= 1 ErrMin= 8.85D-02 + ErrMax= 8.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 3.99D-02 + IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 - RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03 + RMSDP=6.59D-03 MaxDP=1.28D-01 OVMax= 1.74D-02 Cycle 2 Pass 1 IDiag 1: - E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T - DIIS: error= 8.98D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03 - ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03 - IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02 - Coeff-Com: -0.319D+01 0.419D+01 + E= -161.846567348261 Delta-E= -0.002207053208 Rises=F Damp=T + DIIS: error= 6.58D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.846567348261 IErMin= 2 ErrMin= 6.58D-02 + ErrMax= 6.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 3.99D-02 + IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 + Coeff-Com: -0.267D+01 0.367D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.291D+01 0.391D+01 + Coeff: -0.915D+00 0.191D+01 Gap= 0.081 Goal= None Shift= 0.000 - RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04 + RMSDP=4.65D-03 MaxDP=9.21D-02 DE=-2.21D-03 OVMax= 4.10D-03 Cycle 3 Pass 1 IDiag 1: - E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F - DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04 - ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 - Coeff-Com: -0.171D+00 0.192D+00 0.979D+00 + E= -161.852915562812 Delta-E= -0.006348214551 Rises=F Damp=F + DIIS: error= 3.36D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.852915562812 IErMin= 3 ErrMin= 3.36D-03 + ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.16D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 + Coeff-Com: 0.187D+01-0.253D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.171D+00 0.192D+00 0.979D+00 - Gap= 0.081 Goal= None Shift= 0.000 - RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04 + Coeff: 0.181D+01-0.244D+01 0.164D+01 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=2.08D-03 MaxDP=5.89D-02 DE=-6.35D-03 OVMax= 2.45D-02 Cycle 4 Pass 1 IDiag 1: - E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F - DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05 - ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 - Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 + E= -161.853014402172 Delta-E= -0.000098839360 Rises=F Damp=F + DIIS: error= 5.24D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.853014402172 IErMin= 4 ErrMin= 5.24D-04 + ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 + Coeff-Com: 0.369D+00-0.498D+00 0.323D+00 0.807D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D+00-0.496D+00 0.321D+00 0.808D+00 Gap= 0.081 Goal= None Shift= 0.000 - RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05 + RMSDP=6.06D-04 MaxDP=1.74D-02 DE=-9.88D-05 OVMax= 7.35D-03 Cycle 5 Pass 1 IDiag 1: - E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F - DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06 - ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 - Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 + E= -161.853029570690 Delta-E= -0.000015168518 Rises=F Damp=F + DIIS: error= 1.55D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.853029570690 IErMin= 5 ErrMin= 1.55D-04 + ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 3.19D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 + Coeff-Com: 0.754D-01-0.101D+00 0.502D-01-0.275D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.753D-01-0.101D+00 0.501D-01-0.274D+00 0.125D+01 Gap= 0.081 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06 + RMSDP=1.95D-04 MaxDP=5.62D-03 DE=-1.52D-05 OVMax= 2.35D-03 Cycle 6 Pass 1 IDiag 1: - E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F - DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07 - ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10 + E= -161.853030855353 Delta-E= -0.000001284663 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.853030855353 IErMin= 6 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 - Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 + Coeff-Com: -0.959D-02 0.127D-01-0.290D-02 0.444D-01-0.425D+00 0.138D+01 + Coeff: -0.959D-02 0.127D-01-0.290D-02 0.444D-01-0.425D+00 0.138D+01 Gap= 0.081 Goal= None Shift= 0.000 - RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07 + RMSDP=4.85D-05 MaxDP=1.40D-03 DE=-1.28D-06 OVMax= 5.84D-04 Cycle 7 Pass 1 IDiag 1: - E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08 - ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12 + E= -161.853030899016 Delta-E= -0.000000043662 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.853030899016 IErMin= 7 ErrMin= 3.58D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 - Coeff-Com: 0.103D+01 - Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 - Coeff: 0.103D+01 + Coeff-Com: -0.266D-03 0.366D-03-0.694D-03-0.121D-02 0.411D-01-0.941D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.266D-03 0.366D-03-0.694D-03-0.121D-02 0.411D-01-0.941D-01 + Coeff: 0.105D+01 Gap= 0.081 Goal= None Shift= 0.000 - RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09 + RMSDP=5.15D-06 MaxDP=1.49D-04 DE=-4.37D-08 OVMax= 6.21D-05 - SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles - NFock= 7 Conv=0.76D-08 -V/T= 2.0001 + Cycle 8 Pass 1 IDiag 1: + E= -161.853030899679 Delta-E= -0.000000000664 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.853030899679 IErMin= 8 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-04-0.164D-04 0.481D-04 0.122D-03-0.346D-02 0.987D-02 + Coeff-Com: -0.994D-01 0.109D+01 + Coeff: 0.116D-04-0.164D-04 0.481D-04 0.122D-03-0.346D-02 0.987D-02 + Coeff: -0.994D-01 0.109D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=4.81D-06 DE=-6.64D-10 OVMax= 2.00D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -161.853030899680 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.68D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.853030899680 IErMin= 9 ErrMin= 4.68D-09 + ErrMax= 4.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-16 BMatP= 1.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-06-0.150D-06-0.416D-06-0.212D-05 0.482D-04-0.251D-03 + Coeff-Com: 0.209D-02-0.281D-01 0.103D+01 + Coeff: 0.121D-06-0.150D-06-0.416D-06-0.212D-05 0.482D-04-0.251D-03 + Coeff: 0.209D-02-0.281D-01 0.103D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.08D-09 MaxDP=2.05D-07 DE=-4.26D-13 OVMax= 8.53D-08 + + SCF Done: E(ROHF) = -161.853030900 A.U. after 9 cycles + NFock= 9 Conv=0.71D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01 + KE= 1.618312138313D+02 PE=-3.896903666402D+02 EE= 6.600612190923D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 502 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -367,23 +468,24 @@ ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 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 - Largest valence mixing into a core orbital is 1.45D-05 + DSYEVD-2 returned Info= 83 IAlg= 4 N= 27 NDim= 27 NE2= 1242540 trying DSYEV. + Largest valence mixing into a core orbital is 3.56D-05 Largest core mixing into a valence orbital is 1.38D-05 - Largest valence mixing into a core orbital is 1.43D-05 + Largest valence mixing into a core orbital is 3.55D-05 Largest core mixing into a valence orbital is 1.37D-05 - Range of M.O.s used for correlation: 2 18 - NBasis= 18 NAE= 6 NBE= 5 NFC= 1 NFV= 0 - NROrb= 17 NOA= 5 NOB= 4 NVA= 12 NVB= 13 - Singles contribution to E2= -0.2429830295D-04 - Leave Link 801 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2849621646D-04 + Leave Link 801 at Tue Apr 9 11:12:54 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 5 LenV= 33373702 - LASXX= 1195 LTotXX= 1195 LenRXX= 1195 - LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150 - NonZer= 18190 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 738241 + ModeAB= 2 MOrb= 5 LenV= 33364433 + LASXX= 4852 LTotXX= 4852 LenRXX= 4852 + LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 782298 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. @@ -392,11 +494,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33373702 - LASXX= 1015 LTotXX= 1015 LenRXX= 12920 - LTotAB= 684 MaxLAS= 12920 LenRXY= 684 - NonZer= 14552 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 734500 + ModeAB= 2 MOrb= 4 LenV= 33364433 + LASXX= 3994 LTotXX= 3994 LenRXX= 45240 + LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093 + NonZer= 49608 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 769229 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. @@ -406,25 +508,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7819316810D-04 E2= -0.2018526965D-03 - alpha-beta T2 = 0.2564168088D-03 E2= -0.7809015746D-03 - beta-beta T2 = 0.3748986968D-04 E2= -0.1368882548D-03 - ANorm= 0.1000193392D+01 - E2 = -0.1143940829D-02 EUMP2 = -0.16185417058309D+03 + alpha-alpha T2 = 0.2556465482D-02 E2= -0.2608806442D-01 + alpha-beta T2 = 0.1284160931D-01 E2= -0.1346368277D+00 + beta-beta T2 = 0.2389896548D-02 E2= -0.2518214772D-01 + ANorm= 0.1008862462D+01 + E2 = -0.1859355360D+00 EUMP2 = -0.16203896643571D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.16185302664D+03 E(PMP2)= -0.16185417058D+03 - Leave Link 804 at Wed Mar 27 12:44:21 2019, MaxMem= 33554432 cpu: 0.4 + E(PUHF)= -0.16185303090D+03 E(PMP2)= -0.16203896644D+03 + Leave Link 804 at Tue Apr 9 11:12:54 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=838500. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -435,79 +537,87 @@ NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - MP4(R+Q)= -0.22993558D-04 + MP4(R+Q)= 0.39317211D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.2264678D-05 conv= 1.00D-05. - RLE energy= -0.0011439813 - E3= 0.23078948D-04 EROMP3= -0.16185414750D+03 - E4(SDQ)= -0.39309621D-04 ROMP4(SDQ)= -0.16185418681D+03 + Norm of the A-vectors is 3.8161664D-03 conv= 1.00D-05. + RLE energy= -0.1855374632 + E3= -0.35335530D-02 EROMP3= -0.16204249999D+03 + E4(SDQ)= -0.73854140D-03 ROMP4(SDQ)= -0.16204323853D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.11439813E-02 E(Corr)= -161.85417062 - NORM(A)= 0.10001934D+01 + DE(Corr)= -0.18553661 E(Corr)= -162.03856751 + NORM(A)= 0.10088297D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.3498758D-02 conv= 1.00D-05. - RLE energy= -0.0011438685 - DE(Corr)= -0.11204559E-02 E(CORR)= -161.85414710 Delta= 2.35D-05 - NORM(A)= 0.10001934D+01 + Norm of the A-vectors is 5.8225086D-02 conv= 1.00D-05. + RLE energy= -0.1858150244 + DE(Corr)= -0.18902678 E(CORR)= -162.04205768 Delta=-3.49D-03 + NORM(A)= 0.10088468D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.3430566D-02 conv= 1.00D-05. - RLE energy= -0.0011452165 - DE(Corr)= -0.11206445E-02 E(CORR)= -161.85414729 Delta=-1.89D-07 - NORM(A)= 0.10001948D+01 + Norm of the A-vectors is 5.4288727D-02 conv= 1.00D-05. + RLE energy= -0.1891653374 + DE(Corr)= -0.18910576 E(CORR)= -162.04213666 Delta=-7.90D-05 + NORM(A)= 0.10092077D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.2611261D-02 conv= 1.00D-05. - RLE energy= -0.0011350448 - DE(Corr)= -0.11232385E-02 E(CORR)= -161.85414988 Delta=-2.59D-06 - NORM(A)= 0.10001861D+01 + Norm of the A-vectors is 1.4082046D-02 conv= 1.00D-05. + RLE energy= -0.1931668614 + DE(Corr)= -0.18992782 E(CORR)= -162.04295872 Delta=-8.22D-04 + NORM(A)= 0.10098934D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.9669977D-02 conv= 1.00D-05. - RLE energy= -0.0011619586 - DE(Corr)= -0.11010833E-02 E(CORR)= -161.85412773 Delta= 2.22D-05 - NORM(A)= 0.10002261D+01 + Norm of the A-vectors is 3.6862707D-02 conv= 1.00D-05. + RLE energy= -0.1899226940 + DE(Corr)= -0.19097308 E(CORR)= -162.04400398 Delta=-1.05D-03 + NORM(A)= 0.10093324D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 5.9506363D-04 conv= 1.00D-05. - RLE energy= -0.0011629329 - DE(Corr)= -0.11610152E-02 E(CORR)= -161.85418766 Delta=-5.99D-05 - NORM(A)= 0.10002283D+01 + Norm of the A-vectors is 3.7588003D-03 conv= 1.00D-05. + RLE energy= -0.1902181953 + DE(Corr)= -0.19014192 E(CORR)= -162.04317282 Delta= 8.31D-04 + NORM(A)= 0.10093798D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 5.7469569D-06 conv= 1.00D-05. - RLE energy= -0.0011629139 - DE(Corr)= -0.11629049E-02 E(CORR)= -161.85418955 Delta=-1.89D-06 - NORM(A)= 0.10002283D+01 + Norm of the A-vectors is 5.1831449D-05 conv= 1.00D-05. + RLE energy= -0.1902187540 + DE(Corr)= -0.19021902 E(CORR)= -162.04324992 Delta=-7.71D-05 + NORM(A)= 0.10093804D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.4270737D-06 conv= 1.00D-05. - RLE energy= -0.0011629118 - DE(Corr)= -0.11629122E-02 E(CORR)= -161.85418955 Delta=-7.29D-09 - NORM(A)= 0.10002283D+01 - CI/CC converged in 8 iterations to DelEn=-7.29D-09 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05 - Largest amplitude= 3.62D-03 - Time for triples= 3.46 seconds. - T4(CCSD)= -0.23682368D-04 - T5(CCSD)= 0.61524624D-06 - CCSD(T)= -0.16185421262D+03 + Norm of the A-vectors is 8.2335497D-06 conv= 1.00D-05. + RLE energy= -0.1902188433 + DE(Corr)= -0.19021890 E(CORR)= -162.04324980 Delta= 1.26D-07 + NORM(A)= 0.10093804D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.8029943D-06 conv= 1.00D-05. + RLE energy= -0.1902188509 + DE(Corr)= -0.19021885 E(CORR)= -162.04324975 Delta= 5.24D-08 + NORM(A)= 0.10093804D+01 + CI/CC converged in 9 iterations to DelEn= 5.24D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05 + Largest amplitude= 2.93D-02 + Time for triples= 4.14 seconds. + T4(CCSD)= -0.50575918D-03 + T5(CCSD)= 0.42106751D-04 + CCSD(T)= -0.16204371340D+03 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 12:44:34 2019, MaxMem= 33554432 cpu: 7.6 + Leave Link 913 at Tue Apr 9 11:13:26 2019, MaxMem= 33554432 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -520,259 +630,508 @@ Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (T2G) (T2G) (T2G) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) The electronic state is 2-A1G. - Alpha occ. eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928 - Alpha occ. eigenvalues -- -0.18207 - Alpha virt. eigenvalues -- 0.02371 0.02371 0.02371 0.10557 0.14607 - Alpha virt. eigenvalues -- 0.14607 0.14607 0.26573 0.26573 0.26573 - Alpha virt. eigenvalues -- 0.26573 0.26573 + Alpha occ. eigenvalues -- -40.48174 -2.80118 -1.51983 -1.51983 -1.51983 + Alpha occ. eigenvalues -- -0.18208 + Alpha virt. eigenvalues -- 0.02374 0.02374 0.02374 0.09588 0.14595 + Alpha virt. eigenvalues -- 0.14595 0.14595 0.26540 0.26540 0.26540 + Alpha virt. eigenvalues -- 0.26540 0.26540 2.83301 2.83301 2.83301 + Alpha virt. eigenvalues -- 3.12403 6.33009 6.33009 6.33009 6.33009 + Alpha virt. eigenvalues -- 6.33009 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O - Eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928 - 1 1 Na 1S 1.00258 -0.24523 0.00000 0.00000 0.00000 - 2 2S -0.01065 1.03098 0.00000 0.00000 0.00000 - 3 3S -0.00041 0.01225 0.00000 0.00000 0.00000 - 4 4S 0.00024 -0.00568 0.00000 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99881 - 6 5PY 0.00000 0.00000 0.99881 0.00000 0.00000 - 7 5PZ 0.00000 0.00000 0.00000 0.99881 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00813 - 9 6PY 0.00000 0.00000 0.00813 0.00000 0.00000 - 10 6PZ 0.00000 0.00000 0.00000 0.00813 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197 - 12 7PY 0.00000 0.00000 -0.00197 0.00000 0.00000 - 13 7PZ 0.00000 0.00000 0.00000 -0.00197 0.00000 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 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14 8D 0 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 17 18 - 16 8D-1 0.00000 - 17 8D+2 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 + 11 7PZ 0.00006 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ -0.00002 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 - 1 1 Na 1S 2.13199 - 2 2S -0.13243 2.16264 - 3 3S 0.00005 -0.01545 0.38053 - 4 4S 0.00038 -0.01594 0.23300 0.18563 - 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99523 - 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00251 - 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00018 - 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 Na 1S 2.13200 + 2 2S -0.13262 2.16400 + 3 3S 0.00005 -0.01570 0.38189 + 4 4S 0.00038 -0.01604 0.23273 0.18455 + 5 5S 0.00017 -0.00068 0.00029 0.00019 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - 6 5PY 1.99523 - 7 5PZ 0.00000 1.99523 - 8 6PX 0.00000 0.00000 0.00013 - 9 6PY 0.00251 0.00000 0.00000 0.00013 - 10 6PZ 0.00000 0.00251 0.00000 0.00000 0.00013 - 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 - 12 7PY -0.00018 0.00000 0.00000 -0.00002 0.00000 - 13 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00002 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 1.99334 + 7 6PY 0.00000 1.99334 + 8 6PZ 0.00000 0.00000 1.99334 + 9 7PX 0.00246 0.00000 0.00000 0.00013 + 10 7PY 0.00000 0.00246 0.00000 0.00000 0.00013 + 11 7PZ 0.00000 0.00000 0.00246 0.00000 0.00000 + 12 8PX -0.00017 0.00000 0.00000 -0.00002 0.00000 + 13 8PY 0.00000 -0.00017 0.00000 0.00000 -0.00002 + 14 8PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 + 15 9PX 0.00099 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00099 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00099 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 - 11 7PX 0.00001 - 12 7PY 0.00000 0.00001 - 13 7PZ 0.00000 0.00000 0.00001 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 17 18 - 16 8D-1 0.00000 - 17 8D+2 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 + 11 7PZ 0.00013 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00002 0.00000 0.00000 0.00001 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 1.00000 0.99999 0.00000 - 2 2S 1.99881 1.00000 0.99881 0.00119 - 3 3S 0.59813 0.59594 0.00219 0.59376 - 4 4S 0.40307 0.40406 -0.00099 0.40505 - 5 5PX 1.99757 0.99878 0.99878 0.00000 - 6 5PY 1.99757 0.99878 0.99878 0.00000 - 7 5PZ 1.99757 0.99878 0.99878 0.00000 - 8 6PX 0.00262 0.00131 0.00131 0.00000 - 9 6PY 0.00262 0.00131 0.00131 0.00000 - 10 6PZ 0.00262 0.00131 0.00131 0.00000 - 11 7PX -0.00019 -0.00009 -0.00009 0.00000 - 12 7PY -0.00019 -0.00009 -0.00009 0.00000 - 13 7PZ -0.00019 -0.00009 -0.00009 0.00000 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 2 2S 1.99896 1.00008 0.99888 0.00120 + 3 3S 0.59926 0.59708 0.00218 0.59491 + 4 4S 0.40181 0.40280 -0.00098 0.40378 + 5 5S -0.00003 0.00004 -0.00007 0.00011 + 6 6PX 1.99662 0.99831 0.99831 0.00000 + 7 6PY 1.99662 0.99831 0.99831 0.00000 + 8 6PZ 1.99662 0.99831 0.99831 0.00000 + 9 7PX 0.00257 0.00129 0.00129 0.00000 + 10 7PY 0.00257 0.00129 0.00129 0.00000 + 11 7PZ 0.00257 0.00129 0.00129 0.00000 + 12 8PX -0.00018 -0.00009 -0.00009 0.00000 + 13 8PY -0.00018 -0.00009 -0.00009 0.00000 + 14 8PZ -0.00018 -0.00009 -0.00009 0.00000 + 15 9PX 0.00099 0.00050 0.00050 0.00000 + 16 9PY 0.00099 0.00050 0.00050 0.00000 + 17 9PZ 0.00099 0.00050 0.00050 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 @@ -786,12 +1145,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 1.000000 - Electronic spatial extent (au): = 27.1375 + Electronic spatial extent (au): = 27.1142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -12.1670 YY= -12.1670 ZZ= -12.1670 + XX= -12.1565 YY= -12.1565 ZZ= -12.1565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -801,43 +1160,52 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -56.8648 YYYY= -56.8648 ZZZZ= -56.8648 XXXY= 0.0000 + XXXX= -56.7296 YYYY= -56.7296 ZZZZ= -56.7296 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -18.9549 XXZZ= -18.9549 YYZZ= -18.9549 + ZZZY= 0.0000 XXYY= -18.9099 XXZZ= -18.9099 YYZZ= -18.9099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-3.897121855354D+02 KE= 1.618442173908D+02 - Symmetry AG KE= 1.265016527991D+02 - Symmetry B1G KE= 2.336492334384D-61 - Symmetry B2G KE= 2.531264198665D-61 - Symmetry B3G KE= 2.527005677590D-61 + N-N= 0.000000000000D+00 E-N=-3.896903667814D+02 KE= 1.618312138313D+02 + Symmetry AG KE= 1.265084372587D+02 + Symmetry B1G KE= 6.982739395505D-61 + Symmetry B2G KE= 5.897032461475D-61 + Symmetry B3G KE= 6.602173857004D-61 Symmetry AU KE= 0.000000000000D+00 - Symmetry B1U KE= 1.178085486389D+01 - Symmetry B2U KE= 1.178085486389D+01 - Symmetry B3U KE= 1.178085486389D+01 + Symmetry B1U KE= 1.177425885754D+01 + Symmetry B2U KE= 1.177425885754D+01 + Symmetry B3U KE= 1.177425885754D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -40.479593 56.271940 - 2 (A1G)--O -2.800515 6.843948 - 3 (T1U)--O -1.519281 5.890427 - 4 (T1U)--O -1.519281 5.890427 - 5 (T1U)--O -1.519281 5.890427 - 6 (A1G)--O -0.182072 0.269877 - 7 (T1U)--V 0.023711 0.068896 - 8 (T1U)--V 0.023711 0.068896 - 9 (T1U)--V 0.023711 0.068896 - 10 (A1G)--V 0.105569 0.230090 - 11 (T1U)--V 0.146065 0.394625 - 12 (T1U)--V 0.146065 0.394625 - 13 (T1U)--V 0.146065 0.394625 - 14 (EG)--V 0.265731 0.340550 - 15 (T2G)--V 0.265731 0.340550 - 16 (T2G)--V 0.265731 0.340550 - 17 (T2G)--V 0.265731 0.340550 - 18 (EG)--V 0.265731 0.340550 - Total kinetic energy from orbitals= 1.621140940674D+02 + 1 (A1G)--O -40.481735 56.274328 + 2 (A1G)--O -2.801185 6.844319 + 3 (T1U)--O -1.519829 5.887129 + 4 (T1U)--O -1.519829 5.887129 + 5 (T1U)--O -1.519829 5.887129 + 6 (A1G)--O -0.182085 0.271144 + 7 (T1U)--V 0.023744 0.069040 + 8 (T1U)--V 0.023744 0.069040 + 9 (T1U)--V 0.023744 0.069040 + 10 (A1G)--V 0.095885 0.305284 + 11 (T1U)--V 0.145949 0.380461 + 12 (T1U)--V 0.145949 0.380461 + 13 (T1U)--V 0.145949 0.380461 + 14 (EG)--V 0.265401 0.341326 + 15 (T2G)--V 0.265401 0.341326 + 16 (T2G)--V 0.265401 0.341326 + 17 (T2G)--V 0.265401 0.341326 + 18 (EG)--V 0.265401 0.341326 + 19 (T1U)--V 2.833006 9.512346 + 20 (T1U)--V 2.833006 9.512346 + 21 (T1U)--V 2.833006 9.512346 + 22 (A1G)--V 3.124034 9.121772 + 23 (EG)--V 6.330085 10.326945 + 24 (EG)--V 6.330085 10.326945 + 25 (T2G)--V 6.330085 10.326945 + 26 (T2G)--V 6.330085 10.326945 + 27 (T2G)--V 6.330085 10.326945 + Total kinetic energy from orbitals= 1.621023577726D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Na(23) 0.51728 611.95372 218.36030 204.12579 + 1 Na(23) 0.51968 614.79786 219.37516 205.07449 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR @@ -864,49 +1232,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 601 at Tue Apr 9 11:13:26 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na1(2)\LOOS\27-Mar-2019 - \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ - \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530266\MP2=-161 - .8541706\MP3=-161.8541475\PUHF=-161.8530266\PMP2-0=-161.8541706\MP4SDQ - =-161.8541868\CCSD=-161.8541896\CCSD(T)=-161.8542126\RMSD=7.616e-09\PG - =OH [O(Na1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530309\MP2=-162.0389664 + \MP3=-162.0425\PUHF=-161.8530309\PMP2-0=-162.0389664\MP4SDQ=-162.04323 + 85\CCSD=-162.0432497\CCSD(T)=-162.0437134\RMSD=7.082e-09\PG=OH [O(Na1) + ]\\@ - THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, - AND HAVE NOT LOVE, - I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. - AND THOUGH I HAVE THE GIFT OF PROPHECY, - AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. - AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, - AND HAVE NOT LOVE, I AM NOTHING. - AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, - AND THOUGH I GIVE MY BODY TO BE BURNED, - AND HAVE NOT LOVE IT PROFITETH ME NOTHING. - LOVE SUFFERETH LONG, AND IS KIND, - LOVE ENVIETH NOT, - LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, - DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, - IS NOT EASILY PROVOKED, THINKETH NO EVIL, - REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, - BEARETH ALL THINGS, BELIEVETH ALL THINGS, - HOPETH ALL THINGS, ENDURETH ALL THINGS. - LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, - WHETHER THERE BE TONGUES, THEY SHALL CEASE, - WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. - FOR WE KNOW IN PART, AND WE PROPHESY IN PART. - BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART - SHALL BE DONE AWAY. - WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, - I THOUGHT AS A CHILD. - BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. - FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. - NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. - AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. - BUT THE GREATEST OF THESE IS LOVE. - - I CORINTHIANS 13 - Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. + Change starts when someone sees the next step. + -- William Drayton + Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 12:44:35 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:13:26 2019. diff --git a/G09/Mixed_core/Atoms/vqz/Be.out b/G09/Mixed_core/Atoms/vqz/Be.out index a1bb2f5..ccdf7d4 100644 --- a/G09/Mixed_core/Atoms/vqz/Be.out +++ b/G09/Mixed_core/Atoms/vqz/Be.out @@ -2,8 +2,8 @@ Input=Be.inp Output=Be.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43512.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43513. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35658.inp" -scrdir="/mnt/beegfs/tmpdir/44026/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35659. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 29-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Fri Mar 29 11:48:45 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:13:30 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= 5.2880000 NMagM= -1.1779000 AtZNuc= 4.0000000 - Leave Link 101 at Fri Mar 29 11:48:45 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,79 @@ --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Fri Mar 29 11:48:46 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVQZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 1.4630000000D+04 Coefficients= 9.2000000000D-05 + Exponent= 2.1910000000D+03 Coefficients= 7.1300000000D-04 + Exponent= 4.9820000000D+02 Coefficients= 3.7350000000D-03 + Exponent= 1.4090000000D+02 Coefficients= 1.5468000000D-02 + Exponent= 4.5860000000D+01 Coefficients= 5.2874000000D-02 + Exponent= 1.6470000000D+01 Coefficients= 1.4569400000D-01 + Exponent= 6.3190000000D+00 Coefficients= 3.0268100000D-01 + Exponent= 2.5350000000D+00 Coefficients= 4.0493600000D-01 + Exponent= 1.0350000000D+00 Coefficients= 2.2238700000D-01 + S 9 1.00 + Exponent= 1.4630000000D+04 Coefficients= -1.7000000000D-05 + Exponent= 2.1910000000D+03 Coefficients= -1.3000000000D-04 + Exponent= 4.9820000000D+02 Coefficients= -6.7900000000D-04 + Exponent= 1.4090000000D+02 Coefficients= -2.8570000000D-03 + Exponent= 4.5860000000D+01 Coefficients= -9.8130000000D-03 + Exponent= 1.6470000000D+01 Coefficients= -2.8609000000D-02 + Exponent= 6.3190000000D+00 Coefficients= -6.3760000000D-02 + Exponent= 2.5350000000D+00 Coefficients= -1.1723100000D-01 + Exponent= 1.0350000000D+00 Coefficients= -1.2120200000D-01 + S 1 1.00 + Exponent= 2.5280000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.0520000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.2610000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.1726000000D+01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 7.8660000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8480000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.4030000000D+01 Coefficients= 4.0990000000D-03 + Exponent= 3.1680000000D+00 Coefficients= 2.5626000000D-02 + Exponent= 9.0240000000D-01 Coefficients= 1.0376800000D-01 + P 1 1.00 + Exponent= 3.0360000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.1300000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.2860000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.0898000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.0365000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.4770000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0720000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.4100000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8110000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.0390000000D+01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.0920000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 4.8100000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 2.5500000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.2482000000D+01 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 4.1500000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 4 primitive shells out of 33 were deleted. + Ernie: 4 primitive shells out of 42 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1463000000D+05 0.1327516170D-03 @@ -163,45 +231,63 @@ 0.1052000000D+00 0.1000000000D+01 Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.4261000000D-01 0.1000000000D+01 - Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.2172600000D+02 0.1000000000D+01 + Atom Be1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.7866000000D+01 0.1000000000D+01 + Atom Be1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.2848000000D+01 0.1000000000D+01 + Atom Be1 Shell 9 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1403000000D+02 0.3343303856D-01 0.3168000000D+01 0.2090156248D+00 0.9024000000D+00 0.8463721749D+00 - Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 10 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.3036000000D+00 0.1000000000D+01 - Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1130000000D+00 0.1000000000D+01 - Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000 0.4286000000D-01 0.1000000000D+01 - Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3089800000D+02 0.1000000000D+01 + Atom Be1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1036500000D+02 0.1000000000D+01 + Atom Be1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 0.000000000000 + 0.3477000000D+01 0.1000000000D+01 + Atom Be1 Shell 16 D 1 bf 30 - 34 0.000000000000 0.000000000000 0.000000000000 0.1072000000D+01 0.1000000000D+01 - Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 0.000000000000 0.4410000000D+00 0.1000000000D+01 - Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 0.000000000000 0.1811000000D+00 0.1000000000D+01 - Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 0.000000000000 + 0.3039000000D+02 0.1000000000D+01 + Atom Be1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 0.000000000000 + 0.6092000000D+01 0.1000000000D+01 + Atom Be1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 0.000000000000 0.4810000000D+00 0.1000000000D+01 - Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 0.000000000000 0.2550000000D+00 0.1000000000D+01 - Atom Be1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.1248200000D+02 0.1000000000D+01 + Atom Be1 Shell 24 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 0.4150000000D+00 0.1000000000D+01 - There are 20 symmetry adapted cartesian basis functions of AG symmetry. - There are 6 symmetry adapted cartesian basis functions of B1G symmetry. - There are 6 symmetry adapted cartesian basis functions of B2G symmetry. - There are 6 symmetry adapted cartesian basis functions of B3G symmetry. - There are 2 symmetry adapted cartesian basis functions of AU symmetry. - There are 10 symmetry adapted cartesian basis functions of B1U symmetry. - There are 10 symmetry adapted cartesian basis functions of B2U symmetry. - There are 10 symmetry adapted cartesian basis functions of B3U symmetry. - There are 14 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of B1G symmetry. - There are 5 symmetry adapted basis functions of B2G symmetry. - There are 5 symmetry adapted basis functions of B3G symmetry. - There are 2 symmetry adapted basis functions of AU symmetry. - There are 8 symmetry adapted basis functions of B1U symmetry. - There are 8 symmetry adapted basis functions of B2U symmetry. - There are 8 symmetry adapted basis functions of B3U symmetry. - 55 basis functions, 88 primitive gaussians, 70 cartesian basis functions + There are 29 symmetry adapted cartesian basis functions of AG symmetry. + There are 8 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 16 symmetry adapted cartesian basis functions of B2U symmetry. + There are 16 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 7 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 13 symmetry adapted basis functions of B2U symmetry. + There are 13 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 122 primitive gaussians, 104 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -211,17 +297,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 29 11:48:46 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 55 RedAO= T EigKep= 6.30D-02 NBF= 14 5 5 5 2 8 8 8 - NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 - Leave Link 302 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 84 RedAO= T EigKep= 2.64D-03 NBF= 21 7 7 7 3 13 13 13 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 7 7 7 3 13 13 13 + Leave Link 302 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -232,26 +318,29 @@ 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= -14.5152977889659 + Harris En= -14.5161095654096 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) - Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) - (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) - (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T2G) (T2G) - (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (?A) - (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) - (EG) (EG) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) + (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) (T2G) (T2G) + (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) + (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. - Leave Link 401 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.3 (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=5757962. - IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 - LenX= 33204941 LenY= 33199600 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10978275. + IVT= 53512 IEndB= 53512 NGot= 33554432 MDV= 31846451 + LenX= 31846451 LenY= 31835194 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. @@ -259,101 +348,101 @@ 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -14.5677236830854 - DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -14.5677236830854 IErMin= 1 ErrMin= 3.93D-02 - ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 - IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 + E= -14.5668709324474 + DIIS: error= 5.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5668709324474 IErMin= 1 ErrMin= 5.84D-02 + ErrMax= 5.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02 + IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.374 Goal= None Shift= 0.000 GapD= 0.374 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=1.24D-03 MaxDP=4.02D-02 OVMax= 1.66D-02 + RMSDP=8.18D-04 MaxDP=3.41D-02 OVMax= 1.94D-02 Cycle 2 Pass 1 IDiag 1: - E= -14.5702323292458 Delta-E= -0.002508646160 Rises=F Damp=T - DIIS: error= 2.11D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -14.5702323292458 IErMin= 2 ErrMin= 2.11D-02 - ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 1.82D-02 - IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 - Coeff-Com: -0.111D+01 0.211D+01 + E= -14.5697722835701 Delta-E= -0.002901351123 Rises=F Damp=T + DIIS: error= 3.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5697722835701 IErMin= 2 ErrMin= 3.05D-02 + ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-03 BMatP= 2.19D-02 + IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01 + Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.878D+00 0.188D+01 + Coeff: -0.788D+00 0.179D+01 Gap= 0.354 Goal= None Shift= 0.000 - RMSDP=9.13D-04 MaxDP=3.54D-02 DE=-2.51D-03 OVMax= 4.46D-03 + RMSDP=5.81D-04 MaxDP=3.00D-02 DE=-2.90D-03 OVMax= 4.19D-03 Cycle 3 Pass 1 IDiag 1: - E= -14.5729639285467 Delta-E= -0.002731599301 Rises=F Damp=F - DIIS: error= 4.64D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -14.5729639285467 IErMin= 3 ErrMin= 4.64D-04 - ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.06D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 - Coeff-Com: 0.292D+00-0.570D+00 0.128D+01 + E= -14.5729625293987 Delta-E= -0.003190245829 Rises=F Damp=F + DIIS: error= 7.97D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5729625293987 IErMin= 3 ErrMin= 7.97D-04 + ErrMax= 7.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 6.21D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03 + Coeff-Com: 0.299D+00-0.590D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.290D+00-0.567D+00 0.128D+01 + Coeff: 0.297D+00-0.586D+00 0.129D+01 Gap= 0.354 Goal= None Shift= 0.000 - RMSDP=1.57D-04 MaxDP=7.11D-03 DE=-2.73D-03 OVMax= 2.01D-03 + RMSDP=1.05D-04 MaxDP=7.11D-03 DE=-3.19D-03 OVMax= 2.12D-03 Cycle 4 Pass 1 IDiag 1: - E= -14.5729679902360 Delta-E= -0.000004061689 Rises=F Damp=F - DIIS: error= 2.89D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -14.5729679902360 IErMin= 4 ErrMin= 2.89D-05 - ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.79D-06 + E= -14.5729679945619 Delta-E= -0.000005465163 Rises=F Damp=F + DIIS: error= 4.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5729679945619 IErMin= 4 ErrMin= 4.14D-05 + ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 - Coeff: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 + Coeff-Com: -0.907D-01 0.180D+00-0.422D+00 0.133D+01 + Coeff: -0.907D-01 0.180D+00-0.422D+00 0.133D+01 Gap= 0.354 Goal= None Shift= 0.000 - RMSDP=2.93D-05 MaxDP=1.31D-03 DE=-4.06D-06 OVMax= 3.86D-04 + RMSDP=2.10D-05 MaxDP=1.43D-03 DE=-5.47D-06 OVMax= 4.15D-04 Cycle 5 Pass 1 IDiag 1: - E= -14.5729680886497 Delta-E= -0.000000098414 Rises=F Damp=F - DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -14.5729680886497 IErMin= 5 ErrMin= 1.34D-06 - ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.65D-08 + E= -14.5729681175318 Delta-E= -0.000000122970 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5729681175318 IErMin= 5 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 - Coeff: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 + Coeff-Com: 0.513D-02-0.102D-01 0.241D-01-0.130D+00 0.111D+01 + Coeff: 0.513D-02-0.102D-01 0.241D-01-0.130D+00 0.111D+01 Gap= 0.354 Goal= None Shift= 0.000 - RMSDP=3.96D-07 MaxDP=1.44D-05 DE=-9.84D-08 OVMax= 8.61D-06 + RMSDP=1.26D-06 MaxDP=8.49D-05 DE=-1.23D-07 OVMax= 2.72D-05 Cycle 6 Pass 1 IDiag 1: - E= -14.5729680887089 Delta-E= -0.000000000059 Rises=F Damp=F - DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -14.5729680887089 IErMin= 6 ErrMin= 1.52D-07 - ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.27D-11 + E= -14.5729681180063 Delta-E= -0.000000000475 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5729681180063 IErMin= 6 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 7.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 - Coeff: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 + Coeff-Com: -0.532D-03 0.106D-02-0.251D-02 0.159D-01-0.169D+00 0.115D+01 + Coeff: -0.532D-03 0.106D-02-0.251D-02 0.159D-01-0.169D+00 0.115D+01 Gap= 0.354 Goal= None Shift= 0.000 - RMSDP=2.48D-08 MaxDP=5.74D-07 DE=-5.93D-11 OVMax= 7.33D-07 + RMSDP=1.55D-08 MaxDP=5.22D-07 DE=-4.75D-10 OVMax= 7.11D-07 Cycle 7 Pass 1 IDiag 1: - E= -14.5729680887094 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.12D-09 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -14.5729680887094 IErMin= 7 ErrMin= 2.12D-09 - ErrMax= 2.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-17 BMatP= 1.59D-13 + E= -14.5729681180068 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.13D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5729681180068 IErMin= 7 ErrMin= 8.13D-09 + ErrMax= 8.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-16 BMatP= 1.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 - Coeff-Com: 0.103D+01 - Coeff: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 - Coeff: 0.103D+01 + Coeff-Com: 0.245D-04-0.485D-04 0.110D-03-0.852D-03 0.110D-01-0.125D+00 + Coeff-Com: 0.111D+01 + Coeff: 0.245D-04-0.485D-04 0.110D-03-0.852D-03 0.110D-01-0.125D+00 + Coeff: 0.111D+01 Gap= 0.354 Goal= None Shift= 0.000 - RMSDP=4.89D-10 MaxDP=2.23D-08 DE=-5.12D-13 OVMax= 6.40D-09 + RMSDP=1.28D-09 MaxDP=5.54D-08 DE=-5.03D-13 OVMax= 3.46D-08 - SCF Done: E(ROHF) = -14.5729680887 A.U. after 7 cycles - NFock= 7 Conv=0.49D-09 -V/T= 2.0000 + SCF Done: E(ROHF) = -14.5729681180 A.U. after 7 cycles + NFock= 7 Conv=0.13D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.457294686940D+01 PE=-3.363509746278D+01 EE= 4.489182504668D+00 + KE= 1.457292927045D+01 PE=-3.363506674683D+01 EE= 4.489169358369D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Fri Mar 29 11:48:49 2019, MaxMem= 33554432 cpu: 1.3 + Leave Link 502 at Tue Apr 9 11:13:33 2019, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -365,19 +454,25 @@ 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 - Range of M.O.s used for correlation: 1 55 - NBasis= 55 NAE= 2 NBE= 2 NFC= 0 NFV= 0 - NROrb= 55 NOA= 2 NOB= 2 NVA= 53 NVB= 53 - Singles contribution to E2= -0.1213500891D-20 - Leave Link 801 at Fri Mar 29 11:48:50 2019, MaxMem= 33554432 cpu: 0.7 + Range of M.O.s used for correlation: 1 84 + NBasis= 84 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 84 NOA= 2 NOB= 2 NVA= 82 NVB= 82 + + **** Warning!!: The largest alpha MO coefficient is 0.26850311D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.26850311D+02 + + Singles contribution to E2= -0.1916567687D-18 + Leave Link 801 at Tue Apr 9 11:13:35 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33218570 - LASXX= 20664 LTotXX= 20664 LenRXX= 20664 - LTotAB= 22585 MaxLAS= 273350 LenRXY= 273350 - NonZer= 301070 LenScr= 786432 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 1080446 + ModeAB= 2 MOrb= 2 LenV= 33118606 + LASXX= 75964 LTotXX= 75964 LenRXX= 75964 + LTotAB= 80466 MaxLAS= 917280 LenRXY= 917280 + NonZer= 973728 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3155932 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -386,11 +481,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33218570 - LASXX= 20664 LTotXX= 20664 LenRXX= 20664 - LTotAB= 20772 MaxLAS= 273350 LenRXY= 273350 - NonZer= 301070 LenScr= 786432 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 1080446 + ModeAB= 2 MOrb= 2 LenV= 33118606 + LASXX= 75964 LTotXX= 75964 LenRXX= 75964 + LTotAB= 76133 MaxLAS= 917280 LenRXY= 917280 + NonZer= 973728 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3155932 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -400,24 +495,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.6427688914D-04 E2= -0.4953970781D-03 - alpha-beta T2 = 0.2998188190D-01 E2= -0.4788754978D-01 - beta-beta T2 = 0.6427688914D-04 E2= -0.4953970781D-03 - ANorm= 0.1014943563D+01 - E2 = -0.4887834393D-01 EUMP2 = -0.14621846432641D+02 + alpha-alpha T2 = 0.7172606148D-04 E2= -0.7075202845D-03 + alpha-beta T2 = 0.3051812353D-01 E2= -0.7192880209D-01 + beta-beta T2 = 0.7172606148D-04 E2= -0.7075202845D-03 + ANorm= 0.1015215039D+01 + E2 = -0.7334384266D-01 EUMP2 = -0.14646311960665D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14572968089D+02 E(PMP2)= -0.14621846433D+02 - Leave Link 804 at Fri Mar 29 11:48:53 2019, MaxMem= 33554432 cpu: 3.1 + E(PUHF)= -0.14572968118D+02 E(PMP2)= -0.14646311961D+02 + Leave Link 804 at Tue Apr 9 11:13:39 2019, MaxMem= 33554432 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=5706150. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901352. 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -428,125 +523,125 @@ NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - MP4(R+Q)= 0.10611162D-01 + MP4(R+Q)= 0.11621317D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 6.7532402D-03 conv= 1.00D-05. - RLE energy= -0.0479151373 - E3= -0.96285932D-02 EROMP3= -0.14631475026D+02 - E4(SDQ)= -0.41568974D-02 ROMP4(SDQ)= -0.14635631923D+02 + Norm of the A-vectors is 7.3184320D-03 conv= 1.00D-05. + RLE energy= -0.0722762104 + E3= -0.10537915D-01 EROMP3= -0.14656849875D+02 + E4(SDQ)= -0.42063365D-02 ROMP4(SDQ)= -0.14661056212D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.47895775E-01 E(Corr)= -14.620863863 - NORM(A)= 0.10139311D+01 + DE(Corr)= -0.72260440E-01 E(Corr)= -14.645228558 + NORM(A)= 0.10141436D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.8383950D-02 conv= 1.00D-05. - RLE energy= -0.0487717215 - DE(Corr)= -0.57232971E-01 E(CORR)= -14.630201060 Delta=-9.34D-03 - NORM(A)= 0.10148432D+01 + Norm of the A-vectors is 7.8240316D-02 conv= 1.00D-05. + RLE energy= -0.0733034730 + DE(Corr)= -0.82488474E-01 E(CORR)= -14.655456592 Delta=-1.02D-02 + NORM(A)= 0.10151382D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.5024624D-02 conv= 1.00D-05. - RLE energy= -0.0521036024 - DE(Corr)= -0.57638683E-01 E(CORR)= -14.630606771 Delta=-4.06D-04 - NORM(A)= 0.10192510D+01 + Norm of the A-vectors is 7.4560352D-02 conv= 1.00D-05. + RLE energy= -0.0772903702 + DE(Corr)= -0.82943389E-01 E(CORR)= -14.655911507 Delta=-4.55D-04 + NORM(A)= 0.10201833D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 6.1650278D-02 conv= 1.00D-05. - RLE energy= -0.1493472338 - DE(Corr)= -0.59316468E-01 E(CORR)= -14.632284557 Delta=-1.68D-03 - NORM(A)= 0.14555600D+01 + Norm of the A-vectors is 5.9363794D-02 conv= 1.00D-05. + RLE energy= -0.1921671126 + DE(Corr)= -0.84860704E-01 E(CORR)= -14.657828822 Delta=-1.92D-03 + NORM(A)= 0.15415118D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 4.3643197D-01 conv= 1.00D-05. - RLE energy= -0.0912949252 - DE(Corr)= -0.99483643E-01 E(CORR)= -14.672451732 Delta=-4.02D-02 - NORM(A)= 0.11297150D+01 + Norm of the A-vectors is 5.1429104D-01 conv= 1.00D-05. + RLE energy= -0.1140353058 + DE(Corr)= -0.12929217 E(CORR)= -14.702260288 Delta=-4.44D-02 + NORM(A)= 0.11134924D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.1356089D-01 conv= 1.00D-05. - RLE energy= -0.0651706956 - DE(Corr)= -0.77844318E-01 E(CORR)= -14.650812407 Delta= 2.16D-02 - NORM(A)= 0.10447444D+01 + Norm of the A-vectors is 9.4252903D-02 conv= 1.00D-05. + RLE energy= -0.0904501323 + DE(Corr)= -0.10160676 E(CORR)= -14.674574883 Delta= 2.77D-02 + NORM(A)= 0.10445574D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 6.7675894D-03 conv= 1.00D-05. - RLE energy= -0.0658069812 - DE(Corr)= -0.65886658E-01 E(CORR)= -14.638854747 Delta= 1.20D-02 - NORM(A)= 0.10464999D+01 + Norm of the A-vectors is 7.0412109D-03 conv= 1.00D-05. + RLE energy= -0.0911444972 + DE(Corr)= -0.91200107E-01 E(CORR)= -14.664168225 Delta= 1.04D-02 + NORM(A)= 0.10464650D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.8305945D-03 conv= 1.00D-05. - RLE energy= -0.0667851440 - DE(Corr)= -0.66208866E-01 E(CORR)= -14.639176954 Delta=-3.22D-04 - NORM(A)= 0.10492998D+01 + Norm of the A-vectors is 3.8608682D-03 conv= 1.00D-05. + RLE energy= -0.0921476732 + DE(Corr)= -0.91553024E-01 E(CORR)= -14.664521142 Delta=-3.53D-04 + NORM(A)= 0.10493250D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.8796448D-04 conv= 1.00D-05. - RLE energy= -0.0666729519 - DE(Corr)= -0.66704376E-01 E(CORR)= -14.639672465 Delta=-4.96D-04 - NORM(A)= 0.10489697D+01 + Norm of the A-vectors is 8.2534454D-04 conv= 1.00D-05. + RLE energy= -0.0920429647 + DE(Corr)= -0.92061969E-01 E(CORR)= -14.665030087 Delta=-5.09D-04 + NORM(A)= 0.10490178D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.4758668D-04 conv= 1.00D-05. - RLE energy= -0.0666197595 - DE(Corr)= -0.66646635E-01 E(CORR)= -14.639614724 Delta= 5.77D-05 - NORM(A)= 0.10488168D+01 + Norm of the A-vectors is 3.2734910D-04 conv= 1.00D-05. + RLE energy= -0.0919718044 + DE(Corr)= -0.92007785E-01 E(CORR)= -14.664975903 Delta= 5.42D-05 + NORM(A)= 0.10488138D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.7324717D-06 conv= 1.00D-05. - RLE energy= -0.0666201918 - DE(Corr)= -0.66619935E-01 E(CORR)= -14.639588024 Delta= 2.67D-05 - NORM(A)= 0.10488180D+01 + Norm of the A-vectors is 4.4361891D-06 conv= 1.00D-05. + RLE energy= -0.0919723257 + DE(Corr)= -0.91972008E-01 E(CORR)= -14.664940126 Delta= 3.58D-05 + NORM(A)= 0.10488154D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.8401422D-07 conv= 1.00D-05. - RLE energy= -0.0666200904 - DE(Corr)= -0.66620137E-01 E(CORR)= -14.639588226 Delta=-2.02D-07 - NORM(A)= 0.10488178D+01 + Norm of the A-vectors is 9.6748536D-07 conv= 1.00D-05. + RLE energy= -0.0919721973 + DE(Corr)= -0.91972255E-01 E(CORR)= -14.664940373 Delta=-2.47D-07 + NORM(A)= 0.10488151D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.3361974D-07 conv= 1.00D-05. - RLE energy= -0.0666200892 - DE(Corr)= -0.66620091E-01 E(CORR)= -14.639588179 Delta= 4.63D-08 - NORM(A)= 0.10488178D+01 - CI/CC converged in 13 iterations to DelEn= 4.63D-08 Conv= 1.00D-07 ErrA1= 1.34D-07 Conv= 1.00D-05 + Norm of the A-vectors is 1.4284153D-07 conv= 1.00D-05. + RLE energy= -0.0919721930 + DE(Corr)= -0.91972196E-01 E(CORR)= -14.664940314 Delta= 5.86D-08 + NORM(A)= 0.10488151D+01 + CI/CC converged in 13 iterations to DelEn= 5.86D-08 Conv= 1.00D-07 ErrA1= 1.43D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value - ABAB 2 2 3 3 -0.113232D+00 - ABAB 2 2 5 5 -0.113232D+00 - ABAB 2 2 4 4 -0.113232D+00 - Largest amplitude= 1.13D-01 - Time for triples= 4.81 seconds. - T4(CCSD)= -0.50311438D-03 - T5(CCSD)= 0.83010787D-05 - CCSD(T)= -0.14640082993D+02 + ABAB 2 2 4 4 -0.112339D+00 + ABAB 2 2 5 5 -0.112339D+00 + ABAB 2 2 3 3 -0.112339D+00 + Largest amplitude= 1.12D-01 + Time for triples= 10.55 seconds. + T4(CCSD)= -0.60694665D-03 + T5(CCSD)= 0.14858522D-04 + CCSD(T)= -0.14665532402D+02 Discarding MO integrals. - Leave Link 913 at Fri Mar 29 11:49:22 2019, MaxMem= 33554432 cpu: 8.1 + Leave Link 913 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 14.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -559,1747 +654,3898 @@ Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) - (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) - (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (T2G) (?B) + (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) + (T2G) (T2G) (EG) (?B) (T2G) (?B) (?B) (?B) (?B) (?B) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (A2U) - (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (EG) (T2G) - (T2G) (A1G) + (?A) (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (?A) + (A2U) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) + (EG) (T2G) (T2G) (EG) (T2G) (A1G) The electronic state is 1-A1G. - Alpha occ. eigenvalues -- -4.73263 -0.30926 - Alpha virt. eigenvalues -- 0.04498 0.04498 0.04498 0.13319 0.20166 - Alpha virt. eigenvalues -- 0.20166 0.20166 0.48047 0.48047 0.48047 - Alpha virt. eigenvalues -- 0.48047 0.48047 0.69501 0.69501 0.69501 - Alpha virt. eigenvalues -- 0.73199 0.94815 0.94815 0.94815 0.94815 - Alpha virt. eigenvalues -- 0.94815 0.94815 0.94815 1.54540 1.54540 - Alpha virt. eigenvalues -- 1.54540 1.54540 1.54540 2.13141 2.13141 + Alpha occ. eigenvalues -- -4.73264 -0.30926 + Alpha virt. eigenvalues -- 0.04491 0.04491 0.04491 0.13179 0.20076 + Alpha virt. eigenvalues -- 0.20076 0.20076 0.48032 0.48032 0.48032 + Alpha virt. eigenvalues -- 0.48032 0.48032 0.68681 0.68681 0.68681 + Alpha virt. eigenvalues -- 0.70766 0.94815 0.94815 0.94815 0.94815 + Alpha virt. eigenvalues -- 0.94815 0.94815 0.94815 1.54167 1.54167 + Alpha virt. eigenvalues -- 1.54167 1.54167 1.54167 2.13141 2.13141 Alpha virt. eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.13141 - Alpha virt. eigenvalues -- 2.13141 2.13141 2.43797 2.43797 2.43797 - Alpha virt. eigenvalues -- 2.53640 2.53640 2.53640 2.53640 2.53640 - Alpha virt. eigenvalues -- 2.53640 2.53640 4.24783 4.24783 4.24783 - Alpha virt. eigenvalues -- 4.24783 4.24783 7.10682 + Alpha virt. eigenvalues -- 2.13141 2.13141 2.16666 2.16666 2.16666 + Alpha virt. eigenvalues -- 2.53639 2.53639 2.53639 2.53639 2.53639 + Alpha virt. eigenvalues -- 2.53639 2.53639 3.42710 4.24378 4.24378 + Alpha virt. eigenvalues -- 4.24378 4.24378 4.24378 7.97041 7.97041 + Alpha virt. eigenvalues -- 7.97041 13.96947 19.32466 19.32466 19.32466 + Alpha virt. eigenvalues -- 19.32466 19.32466 28.68356 28.68356 28.68356 + Alpha virt. eigenvalues -- 48.98111 51.01977 51.01977 51.01977 51.01977 + Alpha virt. eigenvalues -- 51.01977 51.01977 51.01977 97.39457 97.39457 + Alpha virt. eigenvalues -- 97.39457 103.64870 103.64870 103.64870 103.64870 + Alpha virt. eigenvalues -- 103.64870 207.61043 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -4.73263 -0.30926 0.04498 0.04498 0.04498 - 1 1 Be 1S 0.68732 -0.12496 0.00000 0.00000 0.00000 - 2 2S -0.35185 0.19176 0.00000 0.00000 0.00000 - 3 3S 0.01292 0.25322 0.00000 0.00000 0.00000 - 4 4S -0.00465 0.58184 0.00000 0.00000 0.00000 - 5 5S 0.00123 0.29195 0.00000 0.00000 0.00000 - 6 6PX 0.00000 0.00000 0.05408 0.00000 0.00000 - 7 6PY 0.00000 0.00000 0.00000 0.00000 0.05408 - 8 6PZ 0.00000 0.00000 0.00000 0.05408 0.00000 - 9 7PX 0.00000 0.00000 0.19135 0.00000 0.00000 - 10 7PY 0.00000 0.00000 0.00000 0.00000 0.19135 - 11 7PZ 0.00000 0.00000 0.00000 0.19135 0.00000 - 12 8PX 0.00000 0.00000 0.04365 0.00000 0.00000 - 13 8PY 0.00000 0.00000 0.00000 0.00000 0.04365 - 14 8PZ 0.00000 0.00000 0.00000 0.04365 0.00000 - 15 9PX 0.00000 0.00000 0.86522 0.00000 0.00000 - 16 9PY 0.00000 0.00000 0.00000 0.00000 0.86522 - 17 9PZ 0.00000 0.00000 0.00000 0.86522 0.00000 - 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 36 13F+2 0.00000 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+ Eigenvalues -- -4.73264 -0.30926 0.04491 0.04491 0.04491 + 1 1 Be 1S 0.68734 -0.12508 0.00000 0.00000 0.00000 + 2 2S -0.35184 0.19199 0.00000 0.00000 0.00000 + 3 3S 0.01292 0.25338 0.00000 0.00000 0.00000 + 4 4S -0.00466 0.58169 0.00000 0.00000 0.00000 + 5 5S 0.00123 0.29201 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00006 0.00000 0.00000 0.00000 + 7 7S -0.00001 -0.00004 0.00000 0.00000 0.00000 + 8 8S 0.00001 0.00029 0.00000 0.00000 0.00000 + 9 9PX 0.00000 0.00000 0.00000 0.04550 0.00000 + 10 9PY 0.00000 0.00000 0.04550 0.00000 0.00000 + 11 9PZ 0.00000 0.00000 0.00000 0.00000 0.04550 + 12 10PX 0.00000 0.00000 0.00000 0.20029 0.00000 + 13 10PY 0.00000 0.00000 0.20029 0.00000 0.00000 + 14 10PZ 0.00000 0.00000 0.00000 0.00000 0.20029 + 15 11PX 0.00000 0.00000 0.00000 0.03484 0.00000 + 16 11PY 0.00000 0.00000 0.03484 0.00000 0.00000 + 17 11PZ 0.00000 0.00000 0.00000 0.00000 0.03484 + 18 12PX 0.00000 0.00000 0.00000 0.86963 0.00000 + 19 12PY 0.00000 0.00000 0.86963 0.00000 0.00000 + 20 12PZ 0.00000 0.00000 0.00000 0.00000 0.86963 + 21 13PX 0.00000 0.00000 0.00000 0.00037 0.00000 + 22 13PY 0.00000 0.00000 0.00037 0.00000 0.00000 + 23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00037 + 24 14PX 0.00000 0.00000 0.00000 -0.00037 0.00000 + 25 14PY 0.00000 0.00000 -0.00037 0.00000 0.00000 + 26 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 + 27 15PX 0.00000 0.00000 0.00000 0.00561 0.00000 + 28 15PY 0.00000 0.00000 0.00561 0.00000 0.00000 + 29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00561 + 30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V - Eigenvalues -- 0.13319 0.20166 0.20166 0.20166 0.48047 - 1 1 Be 1S -0.07775 0.00000 0.00000 0.00000 0.00000 - 2 2S 0.06610 0.00000 0.00000 0.00000 0.00000 - 3 3S -0.35176 0.00000 0.00000 0.00000 0.00000 - 4 4S 2.31432 0.00000 0.00000 0.00000 0.00000 - 5 5S -2.18338 0.00000 0.00000 0.00000 0.00000 - 6 6PX 0.00000 0.00000 0.13337 0.00000 0.00000 - 7 6PY 0.00000 0.00000 0.00000 0.13337 0.00000 - 8 6PZ 0.00000 0.13337 0.00000 0.00000 0.00000 - 9 7PX 0.00000 0.00000 0.02600 0.00000 0.00000 - 10 7PY 0.00000 0.00000 0.00000 0.02600 0.00000 - 11 7PZ 0.00000 0.02600 0.00000 0.00000 0.00000 - 12 8PX 0.00000 0.00000 1.38172 0.00000 0.00000 - 13 8PY 0.00000 0.00000 0.00000 1.38172 0.00000 - 14 8PZ 0.00000 1.38172 0.00000 0.00000 0.00000 - 15 9PX 0.00000 0.00000 -1.26800 0.00000 0.00000 - 16 9PY 0.00000 0.00000 0.00000 -1.26800 0.00000 - 17 9PZ 0.00000 -1.26800 0.00000 0.00000 0.00000 - 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.03537 - 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07993 - 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.11727 - 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.26499 - 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.47364 - 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 12D+2 0.00000 0.00000 0.00000 0.00000 1.07030 - 32 12D-2 0.00000 0.00000 0.00000 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66 22F-2 0.00000 0.00000 0.00000 0.00000 + 67 22F+3 0.00000 0.00000 0.00000 0.00000 + 68 22F-3 0.00000 0.00000 0.00000 0.00000 + 69 23F 0 0.00000 0.00000 0.00000 0.00000 + 70 23F+1 0.00000 0.00000 0.00000 0.00000 + 71 23F-1 0.00000 0.00000 0.00000 0.00000 + 72 23F+2 0.00000 0.00000 0.00000 0.00000 + 73 23F-2 0.00000 0.00000 0.00000 0.00000 + 74 23F+3 0.00000 0.00000 0.00000 0.00000 + 75 23F-3 0.00000 0.00000 0.00000 0.00000 + 76 24G 0 0.00000 0.00000 0.00000 0.00000 + 77 24G+1 0.00000 0.00000 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Be 4.000000 @@ -2313,12 +4559,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 0.000000 - Electronic spatial extent (au): = 17.3135 + Electronic spatial extent (au): = 17.3137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -7.7624 YY= -7.7624 ZZ= -7.7624 + XX= -7.7625 YY= -7.7625 ZZ= -7.7625 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -2328,77 +4574,106 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -20.3311 YYYY= -20.3311 ZZZZ= -20.3311 XXXY= 0.0000 + XXXX= -20.3323 YYYY= -20.3323 ZZZZ= -20.3323 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -6.7770 XXZZ= -6.7770 YYZZ= -6.7770 + ZZZY= 0.0000 XXYY= -6.7774 XXZZ= -6.7774 YYZZ= -6.7774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-3.363509746969D+01 KE= 1.457294686940D+01 - Symmetry AG KE= 1.457294686940D+01 - Symmetry B1G KE= 1.351310943375D-61 - Symmetry B2G KE= 1.547089309799D-61 - Symmetry B3G KE= 1.158349797158D-61 + N-N= 0.000000000000D+00 E-N=-3.363506681045D+01 KE= 1.457292927045D+01 + Symmetry AG KE= 1.457292927045D+01 + Symmetry B1G KE= 1.211701447036D-59 + Symmetry B2G KE= 1.481635623624D-59 + Symmetry B3G KE= 8.706861011217D-60 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -4.732633 6.785344 - 2 (A1G)--O -0.309260 0.501130 - 3 (T1U)--V 0.044977 0.170963 - 4 (T1U)--V 0.044977 0.170963 - 5 (T1U)--V 0.044977 0.170963 - 6 (A1G)--V 0.133194 0.284117 - 7 (T1U)--V 0.201664 0.422276 - 8 (T1U)--V 0.201664 0.422276 - 9 (T1U)--V 0.201664 0.422276 - 10 (EG)--V 0.480468 0.576216 - 11 (EG)--V 0.480468 0.576216 - 12 (T2G)--V 0.480468 0.576216 - 13 (T2G)--V 0.480468 0.576216 - 14 (T2G)--V 0.480468 0.576216 - 15 (T1U)--V 0.695008 1.164013 - 16 (T1U)--V 0.695008 1.164013 - 17 (T1U)--V 0.695008 1.164013 - 18 (A1G)--V 0.731989 1.582463 - 19 V 0.948151 1.019604 - 20 V 0.948151 1.019604 - 21 V 0.948151 1.019604 - 22 (A2U)--V 0.948151 1.019604 - 23 V 0.948151 1.019604 - 24 V 0.948151 1.019604 - 25 V 0.948151 1.019604 - 26 (EG)--V 1.545400 1.876946 - 27 (EG)--V 1.545400 1.876946 - 28 (T2G)--V 1.545400 1.876946 - 29 (T2G)--V 1.545400 1.876946 - 30 (T2G)--V 1.545400 1.876946 + 1 (A1G)--O -4.732639 6.785347 + 2 (A1G)--O -0.309260 0.501117 + 3 (T1U)--V 0.044910 0.170827 + 4 (T1U)--V 0.044910 0.170827 + 5 (T1U)--V 0.044910 0.170827 + 6 (A1G)--V 0.131788 0.283653 + 7 (T1U)--V 0.200760 0.418695 + 8 (T1U)--V 0.200760 0.418695 + 9 (T1U)--V 0.200760 0.418695 + 10 (EG)--V 0.480316 0.575751 + 11 (T2G)--V 0.480316 0.575751 + 12 (T2G)--V 0.480316 0.575751 + 13 (EG)--V 0.480316 0.575751 + 14 (T2G)--V 0.480316 0.575751 + 15 (T1U)--V 0.686806 1.148148 + 16 (T1U)--V 0.686806 1.148148 + 17 (T1U)--V 0.686806 1.148148 + 18 (A1G)--V 0.707662 1.446813 + 19 V 0.948150 1.019602 + 20 (A2U)--V 0.948150 1.019602 + 21 V 0.948150 1.019602 + 22 V 0.948150 1.019602 + 23 V 0.948150 1.019602 + 24 V 0.948150 1.019602 + 25 V 0.948150 1.019602 + 26 (EG)--V 1.541669 1.874096 + 27 (T2G)--V 1.541669 1.874096 + 28 (T2G)--V 1.541669 1.874096 + 29 (T2G)--V 1.541669 1.874096 + 30 (EG)--V 1.541669 1.874096 31 V 2.131409 2.282500 - 32 V 2.131409 2.282500 + 32 (T2G)--V 2.131409 2.282500 33 V 2.131409 2.282500 34 V 2.131409 2.282500 - 35 (T2G)--V 2.131409 2.282500 + 35 V 2.131409 2.282500 36 V 2.131409 2.282500 37 V 2.131409 2.282500 38 (T2G)--V 2.131409 2.282500 39 (T2G)--V 2.131409 2.282500 - 40 (T1U)--V 2.437973 4.237383 - 41 (T1U)--V 2.437973 4.237383 - 42 (T1U)--V 2.437973 4.237383 - 43 V 2.536397 2.848542 - 44 (A2U)--V 2.536397 2.848542 - 45 V 2.536397 2.848542 - 46 V 2.536397 2.848542 - 47 V 2.536397 2.848542 - 48 V 2.536397 2.848542 - 49 V 2.536397 2.848542 - 50 (EG)--V 4.247832 5.210934 - 51 (T2G)--V 4.247832 5.210934 - 52 (EG)--V 4.247832 5.210934 - 53 (T2G)--V 4.247832 5.210934 - 54 (T2G)--V 4.247832 5.210934 - 55 (A1G)--V 7.106824 17.824500 - Total kinetic energy from orbitals= 1.457294686940D+01 + 40 (T1U)--V 2.166657 3.358486 + 41 (T1U)--V 2.166657 3.358486 + 42 (T1U)--V 2.166657 3.358486 + 43 V 2.536389 2.848575 + 44 (A2U)--V 2.536389 2.848575 + 45 V 2.536389 2.848575 + 46 V 2.536389 2.848575 + 47 V 2.536389 2.848575 + 48 V 2.536389 2.848575 + 49 V 2.536389 2.848575 + 50 (A1G)--V 3.427100 6.581052 + 51 (EG)--V 4.243776 5.188638 + 52 (T2G)--V 4.243776 5.188638 + 53 (T2G)--V 4.243776 5.188638 + 54 (T2G)--V 4.243776 5.188638 + 55 (EG)--V 4.243776 5.188638 + 56 (T1U)--V 7.970412 11.142872 + 57 (T1U)--V 7.970412 11.142872 + 58 (T1U)--V 7.970412 11.142872 + 59 (A1G)--V 13.969472 22.092641 + 60 (EG)--V 19.324664 23.035729 + 61 (T2G)--V 19.324664 23.035729 + 62 (EG)--V 19.324664 23.035729 + 63 (T2G)--V 19.324664 23.035729 + 64 (T2G)--V 19.324664 23.035729 + 65 (T1U)--V 28.683563 35.652481 + 66 (T1U)--V 28.683563 35.652481 + 67 (T1U)--V 28.683563 35.652481 + 68 (A1G)--V 48.981111 66.504891 + 69 V 51.019767 56.183225 + 70 (A2U)--V 51.019767 56.183225 + 71 V 51.019767 56.183225 + 72 V 51.019767 56.183225 + 73 V 51.019767 56.183225 + 74 V 51.019767 56.183225 + 75 V 51.019767 56.183225 + 76 (T1U)--V 97.394568 114.039850 + 77 (T1U)--V 97.394568 114.039850 + 78 (T1U)--V 97.394568 114.039850 + 79 (EG)--V 103.648700 115.872972 + 80 (T2G)--V 103.648700 115.872972 + 81 (T2G)--V 103.648700 115.872972 + 82 (EG)--V 103.648700 115.872972 + 83 (T2G)--V 103.648700 115.872972 + 84 (A1G)--V 207.610428 266.351204 + Total kinetic energy from orbitals= 1.457292927045D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.00000 0.00000 0.00000 0.00000 @@ -2428,18 +4703,21 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Fri Mar 29 11:49:22 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Be1\LOOS\29-Mar-2019\0\ - \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0, - 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729681\MP2=-14.6218 - 464\MP3=-14.631475\PUHF=-14.5729681\PMP2-0=-14.6218464\MP4SDQ=-14.6356 - 319\CCSD=-14.6395882\CCSD(T)=-14.640083\RMSD=4.887e-10\PG=OH [O(Be1)]\ - \@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve + rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729681\MP2=-14.646312\MP3=- + 14.6568499\PUHF=-14.5729681\PMP2-0=-14.646312\MP4SDQ=-14.6610562\CCSD= + -14.6649403\CCSD(T)=-14.6655324\RMSD=1.278e-09\PG=OH [O(Be1)]\\@ - LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST - BE LIVED FORWARD. -- KIRKEGAARD - Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. - File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Fri Mar 29 11:49:22 2019. + THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED + IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. + ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE + DETERMINED TO MAKE THEM OTHERWISE. + + -- F. SCOTT FITZGERALD + Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. + File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:15:18 2019. diff --git a/G09/Mixed_core/Atoms/vqz/Li.out b/G09/Mixed_core/Atoms/vqz/Li.out index 37679d7..88926b3 100644 --- a/G09/Mixed_core/Atoms/vqz/Li.out +++ b/G09/Mixed_core/Atoms/vqz/Li.out @@ -2,8 +2,8 @@ Input=Li.inp Output=Li.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44192.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44193. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35692.inp" -scrdir="/mnt/beegfs/tmpdir/44026/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35693. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 29-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Fri Mar 29 13:52:39 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:15:18 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 - Leave Link 101 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 101 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,79 @@ --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVQZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 6.6010000000D+03 Coefficients= 1.1700000000D-04 + Exponent= 9.8970000000D+02 Coefficients= 9.1100000000D-04 + Exponent= 2.2570000000D+02 Coefficients= 4.7280000000D-03 + Exponent= 6.4290000000D+01 Coefficients= 1.9197000000D-02 + Exponent= 2.1180000000D+01 Coefficients= 6.3047000000D-02 + Exponent= 7.7240000000D+00 Coefficients= 1.6320800000D-01 + Exponent= 3.0030000000D+00 Coefficients= 3.1482700000D-01 + Exponent= 1.2120000000D+00 Coefficients= 3.9393600000D-01 + Exponent= 4.9300000000D-01 Coefficients= 1.9691800000D-01 + S 9 1.00 + Exponent= 6.6010000000D+03 Coefficients= -1.8000000000D-05 + Exponent= 9.8970000000D+02 Coefficients= -1.4200000000D-04 + Exponent= 2.2570000000D+02 Coefficients= -7.4100000000D-04 + Exponent= 6.4290000000D+01 Coefficients= -3.0200000000D-03 + Exponent= 2.1180000000D+01 Coefficients= -1.0123000000D-02 + Exponent= 7.7240000000D+00 Coefficients= -2.7094000000D-02 + Exponent= 3.0030000000D+00 Coefficients= -5.7359000000D-02 + Exponent= 1.2120000000D+00 Coefficients= -9.3895000000D-02 + Exponent= 4.9300000000D-01 Coefficients= -1.2109100000D-01 + S 1 1.00 + Exponent= 9.5150000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.7910000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.2200000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 5.6140000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.1600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 6.2500000000D+00 Coefficients= 3.3880000000D-03 + Exponent= 1.3700000000D+00 Coefficients= 1.9316000000D-02 + Exponent= 3.6720000000D-01 Coefficients= 7.9104000000D-02 + P 1 1.00 + Exponent= 1.1920000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.4740000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.7950000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 9.7850000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.5930000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.8700000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.4400000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5300000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.8000000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0602000000D+01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.0660000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 2.4600000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.2920000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 6.6830000000D+00 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 4 primitive shells out of 33 were deleted. + Ernie: 4 primitive shells out of 42 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6601000000D+04 0.1534963359D-03 @@ -163,45 +231,63 @@ 0.4791000000D-01 0.1000000000D+01 Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2220000000D-01 0.1000000000D+01 - Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.5614000000D+01 0.1000000000D+01 + Atom Li1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1860000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6160000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.6250000000D+01 0.3647646386D-01 0.1370000000D+01 0.2079632160D+00 0.3672000000D+00 0.8516629861D+00 - Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 10 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1192000000D+00 0.1000000000D+01 - Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.4474000000D-01 0.1000000000D+01 - Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000 0.1795000000D-01 0.1000000000D+01 - Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.9785000000D+01 0.1000000000D+01 + Atom Li1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2593000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 0.000000000000 + 0.6870000000D+00 0.1000000000D+01 + Atom Li1 Shell 16 D 1 bf 30 - 34 0.000000000000 0.000000000000 0.000000000000 0.3440000000D+00 0.1000000000D+01 - Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 0.000000000000 0.1530000000D+00 0.1000000000D+01 - Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 0.000000000000 0.6800000000D-01 0.1000000000D+01 - Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 0.000000000000 + 0.1060200000D+02 0.1000000000D+01 + Atom Li1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 0.000000000000 + 0.3066000000D+01 0.1000000000D+01 + Atom Li1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 0.000000000000 0.2460000000D+00 0.1000000000D+01 - Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 0.000000000000 0.1292000000D+00 0.1000000000D+01 - Atom Li1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.6683000000D+01 0.1000000000D+01 + Atom Li1 Shell 24 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 0.2380000000D+00 0.1000000000D+01 - There are 20 symmetry adapted cartesian basis functions of AG symmetry. - There are 6 symmetry adapted cartesian basis functions of B1G symmetry. - There are 6 symmetry adapted cartesian basis functions of B2G symmetry. - There are 6 symmetry adapted cartesian basis functions of B3G symmetry. - There are 2 symmetry adapted cartesian basis functions of AU symmetry. - There are 10 symmetry adapted cartesian basis functions of B1U symmetry. - There are 10 symmetry adapted cartesian basis functions of B2U symmetry. - There are 10 symmetry adapted cartesian basis functions of B3U symmetry. - There are 14 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of B1G symmetry. - There are 5 symmetry adapted basis functions of B2G symmetry. - There are 5 symmetry adapted basis functions of B3G symmetry. - There are 2 symmetry adapted basis functions of AU symmetry. - There are 8 symmetry adapted basis functions of B1U symmetry. - There are 8 symmetry adapted basis functions of B2U symmetry. - There are 8 symmetry adapted basis functions of B3U symmetry. - 55 basis functions, 88 primitive gaussians, 70 cartesian basis functions + There are 29 symmetry adapted cartesian basis functions of AG symmetry. + There are 8 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 16 symmetry adapted cartesian basis functions of B2U symmetry. + There are 16 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 7 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 13 symmetry adapted basis functions of B2U symmetry. + There are 13 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 122 primitive gaussians, 104 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -211,17 +297,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 55 RedAO= T EigKep= 3.36D-02 NBF= 14 5 5 5 2 8 8 8 - NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 - Leave Link 302 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 84 RedAO= T EigKep= 7.01D-04 NBF= 21 7 7 7 3 13 13 13 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 7 7 7 3 13 13 13 + Leave Link 302 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -232,26 +318,29 @@ 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= -7.38813887455993 + Harris En= -7.38871234771378 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) - (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) - (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) (A1G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) + (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) (EG) (A1G) The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.2 (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=5757962. - IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 - LenX= 33204941 LenY= 33199600 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10978275. + IVT= 53512 IEndB= 53512 NGot= 33554432 MDV= 31846451 + LenX= 31846451 LenY= 31835194 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. @@ -259,128 +348,115 @@ 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -7.42914043472551 - DIIS: error= 2.20D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -7.42914043472551 IErMin= 1 ErrMin= 2.20D-02 - ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03 - IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 + E= -7.42852771187324 + DIIS: error= 3.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42852771187324 IErMin= 1 ErrMin= 3.74D-02 + ErrMax= 3.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-03 BMatP= 7.24D-03 + IDIUse=3 WtCom= 6.26D-01 WtEn= 3.74D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=1.32D-03 MaxDP=3.35D-02 OVMax= 1.64D-02 + RMSDP=2.32D-03 MaxDP=9.86D-02 OVMax= 2.13D-02 Cycle 2 Pass 1 IDiag 1: - E= -7.43082377350320 Delta-E= -0.001683338778 Rises=F Damp=T - DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -7.43082377350320 IErMin= 2 ErrMin= 1.14D-02 - ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 5.76D-03 - IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 - Coeff-Com: -0.113D+01 0.213D+01 + E= -7.43048081354508 Delta-E= -0.001953101672 Rises=F Damp=T + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43048081354508 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 7.24D-03 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.100D+01 0.200D+01 + Coeff: -0.935D+00 0.194D+01 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=1.14D-03 MaxDP=4.91D-02 DE=-1.68D-03 OVMax= 1.72D-02 + RMSDP=1.50D-03 MaxDP=5.82D-02 DE=-1.95D-03 OVMax= 1.72D-02 Cycle 3 Pass 1 IDiag 1: - E= -7.43266091752588 Delta-E= -0.001837144023 Rises=F Damp=F - DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -7.43266091752588 IErMin= 3 ErrMin= 7.54D-04 - ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.63D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 - Coeff-Com: -0.453D+00 0.838D+00 0.615D+00 + E= -7.43266058990796 Delta-E= -0.002179776363 Rises=F Damp=F + DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266058990796 IErMin= 3 ErrMin= 1.12D-03 + ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 2.13D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 + Coeff-Com: -0.182D+00 0.308D+00 0.874D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.450D+00 0.832D+00 0.618D+00 + Coeff: -0.180D+00 0.304D+00 0.876D+00 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=5.40D-04 MaxDP=3.29D-02 DE=-1.84D-03 OVMax= 9.76D-03 + RMSDP=5.65D-04 MaxDP=5.10D-02 DE=-2.18D-03 OVMax= 1.40D-02 Cycle 4 Pass 1 IDiag 1: - E= -7.43269053717875 Delta-E= -0.000029619653 Rises=F Damp=F - DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -7.43269053717875 IErMin= 4 ErrMin= 2.72D-04 - ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 6.01D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 - Coeff-Com: -0.629D-01 0.120D+00-0.419D+00 0.136D+01 + E= -7.43269452861380 Delta-E= -0.000033938706 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43269452861380 IErMin= 4 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 8.09D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 + Coeff-Com: 0.365D-02-0.705D-02-0.610D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.627D-01 0.119D+00-0.418D+00 0.136D+01 + Coeff: 0.364D-02-0.704D-02-0.609D-01 0.106D+01 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=1.67D-04 MaxDP=8.92D-03 DE=-2.96D-05 OVMax= 4.41D-03 + RMSDP=1.14D-04 MaxDP=6.54D-03 DE=-3.39D-05 OVMax= 1.33D-03 Cycle 5 Pass 1 IDiag 1: - E= -7.43269496273782 Delta-E= -0.000004425559 Rises=F Damp=F - DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.43269496273782 IErMin= 5 ErrMin= 5.13D-05 - ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 8.16D-07 + E= -7.43269522746138 Delta-E= -0.000000698848 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43269522746138 IErMin= 5 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 - Coeff: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 + Coeff-Com: -0.187D-02 0.391D-02-0.824D-02-0.568D-01 0.106D+01 + Coeff: -0.187D-02 0.391D-02-0.824D-02-0.568D-01 0.106D+01 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=2.76D-05 MaxDP=1.27D-03 DE=-4.43D-06 OVMax= 8.52D-04 + RMSDP=6.17D-06 MaxDP=2.04D-04 DE=-6.99D-07 OVMax= 2.38D-04 Cycle 6 Pass 1 IDiag 1: - E= -7.43269512265423 Delta-E= -0.000000159916 Rises=F Damp=F - DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -7.43269512265423 IErMin= 6 ErrMin= 9.56D-06 - ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.63D-08 + E= -7.43269524012608 Delta-E= -0.000000012665 Rises=F Damp=F + DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43269524012608 IErMin= 6 ErrMin= 2.43D-06 + ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 - Coeff: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 + Coeff-Com: -0.287D-03 0.494D-03 0.719D-03-0.285D-03-0.159D+00 0.116D+01 + Coeff: -0.287D-03 0.494D-03 0.719D-03-0.285D-03-0.159D+00 0.116D+01 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=7.04D-06 MaxDP=3.72D-04 DE=-1.60D-07 OVMax= 1.88D-04 + RMSDP=8.44D-07 MaxDP=3.30D-05 DE=-1.27D-08 OVMax= 3.25D-05 Cycle 7 Pass 1 IDiag 1: - E= -7.43269512829637 Delta-E= -0.000000005642 Rises=F Damp=F - DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -7.43269512829637 IErMin= 7 ErrMin= 3.49D-07 - ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 9.00D-10 + E= -7.43269524036063 Delta-E= -0.000000000235 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43269524036063 IErMin= 7 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 - Coeff-Com: 0.107D+01 - Coeff: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 - Coeff: 0.107D+01 + Coeff-Com: -0.242D-04 0.486D-04-0.163D-03-0.375D-03 0.721D-02-0.707D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.242D-04 0.486D-04-0.163D-03-0.375D-03 0.721D-02-0.707D-01 + Coeff: 0.106D+01 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=2.49D-07 MaxDP=1.30D-05 DE=-5.64D-09 OVMax= 6.80D-06 + RMSDP=6.79D-08 MaxDP=4.22D-06 DE=-2.35D-10 OVMax= 3.24D-06 Cycle 8 Pass 1 IDiag 1: - E= -7.43269512830422 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -7.43269512830422 IErMin= 8 ErrMin= 2.39D-08 - ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 1.29D-12 + E= -7.43269524036251 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.29D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43269524036251 IErMin= 8 ErrMin= 2.29D-08 + ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-15 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 - Coeff-Com: -0.593D-01 0.106D+01 - Coeff: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 - Coeff: -0.593D-01 0.106D+01 + Coeff-Com: -0.164D-05 0.295D-05 0.132D-05 0.228D-05-0.644D-03 0.613D-02 + Coeff-Com: -0.111D+00 0.111D+01 + Coeff: -0.164D-05 0.295D-05 0.132D-05 0.228D-05-0.644D-03 0.613D-02 + Coeff: -0.111D+00 0.111D+01 Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=2.09D-08 MaxDP=1.15D-06 DE=-7.85D-12 OVMax= 5.31D-07 + RMSDP=7.18D-09 MaxDP=5.26D-07 DE=-1.88D-12 OVMax= 3.03D-07 - Cycle 9 Pass 1 IDiag 1: - E= -7.43269512830426 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 9.98D-11 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -7.43269512830426 IErMin= 9 ErrMin= 9.98D-11 - ErrMax= 9.98D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-20 BMatP= 6.34D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 - Coeff-Com: 0.840D-03-0.109D-03 0.999D+00 - Coeff: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 - Coeff: 0.840D-03-0.109D-03 0.999D+00 - Gap= 0.079 Goal= None Shift= 0.000 - RMSDP=6.72D-11 MaxDP=3.39D-09 DE=-4.09D-14 OVMax= 1.90D-09 - - SCF Done: E(ROHF) = -7.43269512830 A.U. after 9 cycles - NFock= 9 Conv=0.67D-10 -V/T= 2.0000 + SCF Done: E(ROHF) = -7.43269524036 A.U. after 8 cycles + NFock= 8 Conv=0.72D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 7.432714474867D+00 PE=-1.714636070283D+01 EE= 2.280951099658D+00 + KE= 7.432652963747D+00 PE=-1.714627447639D+01 EE= 2.280926272284D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Fri Mar 29 13:52:42 2019, MaxMem= 33554432 cpu: 1.2 + Leave Link 502 at Tue Apr 9 11:15:22 2019, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -392,19 +468,25 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Range of M.O.s used for correlation: 1 55 - NBasis= 55 NAE= 2 NBE= 1 NFC= 0 NFV= 0 - NROrb= 55 NOA= 2 NOB= 1 NVA= 53 NVB= 54 - Singles contribution to E2= -0.1599718209D-04 - Leave Link 801 at Fri Mar 29 13:52:42 2019, MaxMem= 33554432 cpu: 0.6 + Range of M.O.s used for correlation: 1 84 + NBasis= 84 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 84 NOA= 2 NOB= 1 NVA= 82 NVB= 83 + + **** Warning!!: The largest alpha MO coefficient is 0.32149934D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.32115859D+02 + + Singles contribution to E2= -0.1632892112D-04 + Leave Link 801 at Tue Apr 9 11:15:23 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33218040 - LASXX= 20664 LTotXX= 20664 LenRXX= 20664 - LTotAB= 22585 MaxLAS= 273350 LenRXY= 273350 - NonZer= 301070 LenScr= 786432 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 1080446 + ModeAB= 2 MOrb= 2 LenV= 33117786 + LASXX= 75964 LTotXX= 75964 LenRXX= 75964 + LTotAB= 80466 MaxLAS= 917280 LenRXY= 917280 + NonZer= 973728 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3155932 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -413,11 +495,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33218040 - LASXX= 10447 LTotXX= 10447 LenRXX= 10447 - LTotAB= 10503 MaxLAS= 136675 LenRXY= 136675 - NonZer= 150535 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 868018 + ModeAB= 2 MOrb= 1 LenV= 33117786 + LASXX= 38256 LTotXX= 38256 LenRXX= 38256 + LTotAB= 38343 MaxLAS= 458640 LenRXY= 458640 + NonZer= 486864 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1938688 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. @@ -427,24 +509,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.8326508637D-04 E2= -0.3262586610D-03 - alpha-beta T2 = 0.1693202915D-02 E2= -0.1432141513D-01 + alpha-alpha T2 = 0.1037927919D-03 E2= -0.5451724144D-03 + alpha-beta T2 = 0.2718168927D-02 E2= -0.3900464960D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1000889573D+01 - E2 = -0.1466367097D-01 EUMP2 = -0.74473587992744D+01 + ANorm= 0.1001411800D+01 + E2 = -0.3956615094D-01 EUMP2 = -0.74722613912987D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.74326951283D+01 E(PMP2)= -0.74473587993D+01 - Leave Link 804 at Fri Mar 29 13:52:45 2019, MaxMem= 33554432 cpu: 2.3 + E(PUHF)= -0.74326952404D+01 E(PMP2)= -0.74722613913D+01 + Leave Link 804 at Tue Apr 9 11:15:27 2019, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=5706150. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901352. 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -455,87 +537,79 @@ NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - MP4(R+Q)= 0.20529474D-02 + MP4(R+Q)= 0.36677127D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 1.5543732D-04 conv= 1.00D-05. - RLE energy= -0.0146380992 - E3= -0.20267973D-02 EROMP3= -0.74493855965D+01 - E4(SDQ)= -0.33454339D-03 ROMP4(SDQ)= -0.74497201399D+01 + Norm of the A-vectors is 4.2558969D-04 conv= 1.00D-05. + RLE energy= -0.0394551749 + E3= -0.35559713D-02 EROMP3= -0.74758173626D+01 + E4(SDQ)= -0.44051440D-03 ROMP4(SDQ)= -0.74762578770D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.14638053E-01 E(Corr)= -7.4473331811 - NORM(A)= 0.10008860D+01 + DE(Corr)= -0.39454860E-01 E(Corr)= -7.4721501003 + NORM(A)= 0.10014002D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.0758134D-02 conv= 1.00D-05. - RLE energy= -0.0155789110 - DE(Corr)= -0.16660357E-01 E(CORR)= -7.4493554849 Delta=-2.02D-03 - NORM(A)= 0.10010060D+01 + Norm of the A-vectors is 1.1374755D-02 conv= 1.00D-05. + RLE energy= -0.0395977524 + DE(Corr)= -0.42998026E-01 E(CORR)= -7.4756932661 Delta=-3.54D-03 + NORM(A)= 0.10014139D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 6.8741800D-03 conv= 1.00D-05. - RLE energy= -0.0148781751 - DE(Corr)= -0.16824394E-01 E(CORR)= -7.4495195228 Delta=-1.64D-04 - NORM(A)= 0.10009160D+01 + Norm of the A-vectors is 1.1012728D-02 conv= 1.00D-05. + RLE energy= -0.0413349087 + DE(Corr)= -0.43019226E-01 E(CORR)= -7.4757144664 Delta=-2.12D-05 + NORM(A)= 0.10015957D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 9.7242740D-03 conv= 1.00D-05. - RLE energy= -0.0163878202 - DE(Corr)= -0.16703291E-01 E(CORR)= -7.4493984195 Delta= 1.21D-04 - NORM(A)= 0.10011277D+01 + Norm of the A-vectors is 6.3722420D-03 conv= 1.00D-05. + RLE energy= -0.0440360469 + DE(Corr)= -0.43283531E-01 E(CORR)= -7.4759787716 Delta=-2.64D-04 + NORM(A)= 0.10019399D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 3.1374235D-03 conv= 1.00D-05. - RLE energy= -0.0198714790 - DE(Corr)= -0.16974638E-01 E(CORR)= -7.4496697667 Delta=-2.71D-04 - NORM(A)= 0.10017695D+01 + Norm of the A-vectors is 1.0790526D-03 conv= 1.00D-05. + RLE energy= -0.0443176326 + DE(Corr)= -0.43697939E-01 E(CORR)= -7.4763931798 Delta=-4.14D-04 + NORM(A)= 0.10019839D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.2120719D-02 conv= 1.00D-05. - RLE energy= -0.0171017120 - DE(Corr)= -0.17599201E-01 E(CORR)= -7.4502943291 Delta=-6.25D-04 - NORM(A)= 0.10012428D+01 + Norm of the A-vectors is 1.8560286D-03 conv= 1.00D-05. + RLE energy= -0.0436370981 + DE(Corr)= -0.43741124E-01 E(CORR)= -7.4764363643 Delta=-4.32D-05 + NORM(A)= 0.10018897D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.2849088D-05 conv= 1.00D-05. - RLE energy= -0.0171030274 - DE(Corr)= -0.17102757E-01 E(CORR)= -7.4497978857 Delta= 4.96D-04 - NORM(A)= 0.10012432D+01 + Norm of the A-vectors is 3.1422347D-06 conv= 1.00D-05. + RLE energy= -0.0436374777 + DE(Corr)= -0.43637377E-01 E(CORR)= -7.4763326173 Delta= 1.04D-04 + NORM(A)= 0.10018898D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.7457832D-06 conv= 1.00D-05. - RLE energy= -0.0171031167 - DE(Corr)= -0.17103083E-01 E(CORR)= -7.4497982112 Delta=-3.25D-07 - NORM(A)= 0.10012432D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.5143910D-07 conv= 1.00D-05. - RLE energy= -0.0171031006 - DE(Corr)= -0.17103105E-01 E(CORR)= -7.4497982329 Delta=-2.17D-08 - NORM(A)= 0.10012432D+01 - CI/CC converged in 9 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 2.51D-07 Conv= 1.00D-05 - Largest amplitude= 3.11D-02 - Time for triples= 2.25 seconds. - T4(CCSD)= -0.29014140D-04 - T5(CCSD)= -0.24333103D-07 - CCSD(T)= -0.74498272713D+01 + Norm of the A-vectors is 5.9090587D-07 conv= 1.00D-05. + RLE energy= -0.0436374377 + DE(Corr)= -0.43637443E-01 E(CORR)= -7.4763326830 Delta=-6.57D-08 + NORM(A)= 0.10018898D+01 + CI/CC converged in 8 iterations to DelEn=-6.57D-08 Conv= 1.00D-07 ErrA1= 5.91D-07 Conv= 1.00D-05 + Largest amplitude= 1.44D-02 + Time for triples= 4.99 seconds. + T4(CCSD)= -0.34954554D-04 + T5(CCSD)= 0.68010589D-07 + CCSD(T)= -0.74763675695D+01 Discarding MO integrals. - Leave Link 913 at Fri Mar 29 13:53:23 2019, MaxMem= 33554432 cpu: 3.9 + Leave Link 913 at Tue Apr 9 11:16:08 2019, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -548,1747 +622,3898 @@ Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) - (EG) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) - (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) - (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?B) (?B) (T2G) - (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (A2U) (?A) - (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) - (A1G) + (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (EG) (T2G) + (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (T2G) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) (EG) (T2G) + (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) + (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state is 2-A1G. - Alpha occ. eigenvalues -- -2.48486 -0.19632 - Alpha virt. eigenvalues -- 0.01942 0.01942 0.01942 0.06561 0.08882 - Alpha virt. eigenvalues -- 0.08882 0.08882 0.18191 0.18191 0.18191 - Alpha virt. eigenvalues -- 0.18191 0.18191 0.31015 0.31015 0.31015 - Alpha virt. eigenvalues -- 0.32559 0.48395 0.48395 0.48395 0.48395 - Alpha virt. eigenvalues -- 0.48395 0.48395 0.48395 0.57458 0.57458 - Alpha virt. eigenvalues -- 0.57458 0.57458 0.57458 1.09301 1.09301 - Alpha virt. eigenvalues -- 1.09301 1.23421 1.23421 1.23421 1.23421 + Alpha occ. eigenvalues -- -2.48487 -0.19632 + Alpha virt. eigenvalues -- 0.01933 0.01933 0.01933 0.06365 0.08780 + Alpha virt. eigenvalues -- 0.08780 0.08780 0.18189 0.18189 0.18189 + Alpha virt. eigenvalues -- 0.18189 0.18189 0.29945 0.29945 0.29945 + Alpha virt. eigenvalues -- 0.30314 0.48395 0.48395 0.48395 0.48395 + Alpha virt. eigenvalues -- 0.48395 0.48395 0.48395 0.57410 0.57410 + Alpha virt. eigenvalues -- 0.57410 0.57410 0.57410 0.86416 0.86416 + Alpha virt. eigenvalues -- 0.86416 1.09442 1.23421 1.23421 1.23421 Alpha virt. eigenvalues -- 1.23421 1.23421 1.23421 1.23421 1.23421 - Alpha virt. eigenvalues -- 1.32707 1.32707 1.32707 1.32707 1.32707 - Alpha virt. eigenvalues -- 1.32707 1.32707 1.50255 1.50255 1.50255 - Alpha virt. eigenvalues -- 1.50255 1.50255 2.97398 + Alpha virt. eigenvalues -- 1.23421 1.32707 1.32707 1.32707 1.32707 + Alpha virt. eigenvalues -- 1.32707 1.32707 1.32707 1.50240 1.50240 + Alpha virt. eigenvalues -- 1.50240 1.50240 1.50240 2.24988 2.24988 + Alpha virt. eigenvalues -- 2.24988 3.33394 6.92065 6.92065 6.92065 + Alpha virt. eigenvalues -- 9.27078 9.27078 9.27078 9.27078 9.27078 + Alpha virt. eigenvalues -- 11.04772 26.80046 26.80046 26.80046 27.79876 + Alpha virt. eigenvalues -- 27.79876 27.79876 27.79876 27.79876 27.79876 + Alpha virt. eigenvalues -- 27.79876 39.06260 39.06260 39.06260 39.06260 + Alpha virt. eigenvalues -- 39.06260 48.82026 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -2.48486 -0.19632 0.01942 0.01942 0.01942 - 1 1 Li 1S 0.76702 -0.12021 0.00000 0.00000 0.00000 - 2 2S -0.27361 0.16824 0.00000 0.00000 0.00000 - 3 3S 0.00999 0.27661 0.00000 0.00000 0.00000 - 4 4S -0.00540 0.54955 0.00000 0.00000 0.00000 - 5 5S 0.00170 0.27738 0.00000 0.00000 0.00000 - 6 6PX 0.00000 0.00000 0.00000 0.00000 0.02090 - 7 6PY 0.00000 0.00000 0.00000 0.02090 0.00000 - 8 6PZ 0.00000 0.00000 0.02090 0.00000 0.00000 - 9 7PX 0.00000 0.00000 0.00000 0.00000 0.16036 - 10 7PY 0.00000 0.00000 0.00000 0.16036 0.00000 - 11 7PZ 0.00000 0.00000 0.16036 0.00000 0.00000 - 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.13986 - 13 8PY 0.00000 0.00000 0.00000 -0.13986 0.00000 - 14 8PZ 0.00000 0.00000 -0.13986 0.00000 0.00000 - 15 9PX 0.00000 0.00000 0.00000 0.00000 1.04031 - 16 9PY 0.00000 0.00000 0.00000 1.04031 0.00000 - 17 9PZ 0.00000 0.00000 1.04031 0.00000 0.00000 - 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 10D+2 0.00000 0.00000 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0.00000 0.00000 + 5 5S 0.00179 0.27811 0.00000 0.00000 0.00000 + 6 6S 0.00011 0.00032 0.00000 0.00000 0.00000 + 7 7S 0.00028 0.00129 0.00000 0.00000 0.00000 + 8 8S 0.00185 0.00801 0.00000 0.00000 0.00000 + 9 9PX 0.00000 0.00000 -0.02892 0.00000 0.00000 + 10 9PY 0.00000 0.00000 0.00000 0.00000 -0.02892 + 11 9PZ 0.00000 0.00000 0.00000 -0.02892 0.00000 + 12 10PX 0.00000 0.00000 0.19466 0.00000 0.00000 + 13 10PY 0.00000 0.00000 0.00000 0.00000 0.19466 + 14 10PZ 0.00000 0.00000 0.00000 0.19466 0.00000 + 15 11PX 0.00000 0.00000 -0.17274 0.00000 0.00000 + 16 11PY 0.00000 0.00000 0.00000 0.00000 -0.17274 + 17 11PZ 0.00000 0.00000 0.00000 -0.17274 0.00000 + 18 12PX 0.00000 0.00000 1.05611 0.00000 0.00000 + 19 12PY 0.00000 0.00000 0.00000 0.00000 1.05611 + 20 12PZ 0.00000 0.00000 0.00000 1.05611 0.00000 + 21 13PX 0.00000 0.00000 0.00113 0.00000 0.00000 + 22 13PY 0.00000 0.00000 0.00000 0.00000 0.00113 + 23 13PZ 0.00000 0.00000 0.00000 0.00113 0.00000 + 24 14PX 0.00000 0.00000 0.00468 0.00000 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0.00000 0.00000 + 19 12PY 0.00000 0.00000 0.00000 0.00000 + 20 12PZ 0.00000 0.00000 0.00000 0.00000 + 21 13PX 0.00000 0.00000 0.00000 0.00000 + 22 13PY 0.00000 0.00000 0.00000 0.00000 + 23 13PZ 0.00000 0.00000 0.00000 0.00000 + 24 14PX 0.00000 0.00000 0.00000 0.00000 + 25 14PY 0.00000 0.00000 0.00000 0.00000 + 26 14PZ 0.00000 0.00000 0.00000 0.00000 + 27 15PX 0.00000 0.00000 0.00000 0.00000 + 28 15PY 0.00000 0.00000 0.00000 0.00000 + 29 15PZ 0.00000 0.00000 0.00000 0.00000 + 30 16D 0 0.00000 0.00000 0.00000 0.00000 + 31 16D+1 0.00000 0.00000 0.00000 0.00000 + 32 16D-1 0.00000 0.00000 0.00000 0.00000 + 33 16D+2 0.00000 0.00000 0.00000 0.00000 + 34 16D-2 0.00000 0.00000 0.00000 0.00000 + 35 17D 0 0.00000 0.00000 0.00000 0.00000 + 36 17D+1 0.00000 0.00000 0.00000 0.00000 + 37 17D-1 0.00000 0.00000 0.00000 0.00000 + 38 17D+2 0.00000 0.00000 0.00000 0.00000 + 39 17D-2 0.00000 0.00000 0.00000 0.00000 + 40 18D 0 0.00000 0.00000 0.00000 0.00000 + 41 18D+1 0.00000 0.00000 0.00000 0.00000 + 42 18D-1 0.00000 0.00000 0.00000 0.00000 + 43 18D+2 0.00000 0.00000 0.00000 0.00000 + 44 18D-2 0.00000 0.00000 0.00000 0.00000 + 45 19D 0 0.00000 0.00000 0.00000 0.00000 + 46 19D+1 0.00000 0.00000 0.00000 0.00000 + 47 19D-1 0.00000 0.00000 0.00000 0.00000 + 48 19D+2 0.00000 0.00000 0.00000 0.00000 + 49 19D-2 0.00000 0.00000 0.00000 0.00000 + 50 20D 0 0.00000 0.00000 0.00000 0.00000 + 51 20D+1 0.00000 0.00000 0.00000 0.00000 + 52 20D-1 0.00000 0.00000 0.00000 0.00000 + 53 20D+2 0.00000 0.00000 0.00000 0.00000 + 54 20D-2 0.00000 0.00000 0.00000 0.00000 + 55 21F 0 0.00000 0.00000 0.00000 0.00000 + 56 21F+1 0.00000 0.00000 0.00000 0.00000 + 57 21F-1 0.00000 0.00000 0.00000 0.00000 + 58 21F+2 0.00000 0.00000 0.00000 0.00000 + 59 21F-2 0.00000 0.00000 0.00000 0.00000 + 60 21F+3 0.00000 0.00000 0.00000 0.00000 + 61 21F-3 0.00000 0.00000 0.00000 0.00000 + 62 22F 0 0.00000 0.00000 0.00000 0.00000 + 63 22F+1 0.00000 0.00000 0.00000 0.00000 + 64 22F-1 0.00000 0.00000 0.00000 0.00000 + 65 22F+2 0.00000 0.00000 0.00000 0.00000 + 66 22F-2 0.00000 0.00000 0.00000 0.00000 + 67 22F+3 0.00000 0.00000 0.00000 0.00000 + 68 22F-3 0.00000 0.00000 0.00000 0.00000 + 69 23F 0 0.00000 0.00000 0.00000 0.00000 + 70 23F+1 0.00000 0.00000 0.00000 0.00000 + 71 23F-1 0.00000 0.00000 0.00000 0.00000 + 72 23F+2 0.00000 0.00000 0.00000 0.00000 + 73 23F-2 0.00000 0.00000 0.00000 0.00000 + 74 23F+3 0.00000 0.00000 0.00000 0.00000 + 75 23F-3 0.00000 0.00000 0.00000 0.00000 + 76 24G 0 0.00000 0.00000 0.00000 0.00000 + 77 24G+1 0.00000 0.00000 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Li 3.000000 @@ -2302,12 +4527,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 1.000000 - Electronic spatial extent (au): = 18.6284 + Electronic spatial extent (au): = 18.6296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -8.3519 YY= -8.3519 ZZ= -8.3519 + XX= -8.3525 YY= -8.3525 ZZ= -8.3525 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -2317,80 +4542,109 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -42.6364 YYYY= -42.6364 ZZZZ= -42.6364 XXXY= 0.0000 + XXXX= -42.6539 YYYY= -42.6539 ZZZZ= -42.6539 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -14.2121 XXZZ= -14.2121 YYZZ= -14.2121 + ZZZY= 0.0000 XXYY= -14.2180 XXZZ= -14.2180 YYZZ= -14.2180 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-1.714636070206D+01 KE= 7.432714474867D+00 - Symmetry AG KE= 7.432714474867D+00 - Symmetry B1G KE= 8.247684822883D-62 - Symmetry B2G KE= 7.451203067924D-62 - Symmetry B3G KE= 1.016406039566D-61 + N-N= 0.000000000000D+00 E-N=-1.714627460000D+01 KE= 7.432652963747D+00 + Symmetry AG KE= 7.432652963747D+00 + Symmetry B1G KE= 1.620583702394D-60 + Symmetry B2G KE= 1.865026919762D-60 + Symmetry B3G KE= 1.675038901772D-60 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -2.484864 3.611931 - 2 (A1G)--O -0.196318 0.208852 - 3 (T1U)--V 0.019422 0.050713 - 4 (T1U)--V 0.019422 0.050713 - 5 (T1U)--V 0.019422 0.050713 - 6 (A1G)--V 0.065614 0.115502 - 7 (T1U)--V 0.088819 0.162085 - 8 (T1U)--V 0.088819 0.162085 - 9 (T1U)--V 0.088819 0.162085 - 10 (T2G)--V 0.181907 0.209807 - 11 (EG)--V 0.181907 0.209807 - 12 (T2G)--V 0.181907 0.209807 - 13 (EG)--V 0.181907 0.209807 - 14 (T2G)--V 0.181907 0.209807 - 15 (T1U)--V 0.310150 0.461705 - 16 (T1U)--V 0.310150 0.461705 - 17 (T1U)--V 0.310150 0.461705 - 18 (A1G)--V 0.325590 0.624901 - 19 V 0.483951 0.517358 - 20 (A2U)--V 0.483951 0.517358 - 21 V 0.483951 0.517358 - 22 V 0.483951 0.517358 - 23 V 0.483951 0.517358 - 24 V 0.483951 0.517358 - 25 V 0.483951 0.517358 - 26 (EG)--V 0.574581 0.660392 - 27 (T2G)--V 0.574581 0.660392 - 28 (T2G)--V 0.574581 0.660392 - 29 (T2G)--V 0.574581 0.660392 - 30 (EG)--V 0.574581 0.660392 - 31 (T1U)--V 1.093015 1.763477 - 32 (T1U)--V 1.093015 1.763477 - 33 (T1U)--V 1.093015 1.763477 - 34 V 1.234214 1.309000 - 35 V 1.234214 1.309000 - 36 (T2G)--V 1.234214 1.309000 - 37 V 1.234214 1.309000 - 38 V 1.234214 1.309000 - 39 V 1.234214 1.309000 - 40 V 1.234214 1.309000 - 41 (T2G)--V 1.234214 1.309000 - 42 (T2G)--V 1.234214 1.309000 - 43 V 1.327073 1.452176 - 44 (A2U)--V 1.327073 1.452176 - 45 V 1.327073 1.452176 - 46 V 1.327073 1.452176 - 47 V 1.327073 1.452176 - 48 V 1.327073 1.452176 - 49 V 1.327073 1.452176 - 50 (EG)--V 1.502545 1.750727 - 51 (EG)--V 1.502545 1.750727 - 52 (T2G)--V 1.502545 1.750727 - 53 (T2G)--V 1.502545 1.750727 - 54 (T2G)--V 1.502545 1.750727 - 55 (A1G)--V 2.973981 7.528149 - Total kinetic energy from orbitals= 7.641566932254D+00 + 1 (A1G)--O -2.484874 3.611918 + 2 (A1G)--O -0.196318 0.208817 + 3 (T1U)--V 0.019334 0.050442 + 4 (T1U)--V 0.019334 0.050442 + 5 (T1U)--V 0.019334 0.050442 + 6 (A1G)--V 0.063646 0.113307 + 7 (T1U)--V 0.087800 0.159312 + 8 (T1U)--V 0.087800 0.159312 + 9 (T1U)--V 0.087800 0.159312 + 10 (T2G)--V 0.181890 0.209748 + 11 (EG)--V 0.181890 0.209748 + 12 (T2G)--V 0.181890 0.209748 + 13 (T2G)--V 0.181890 0.209748 + 14 (EG)--V 0.181890 0.209748 + 15 (T1U)--V 0.299445 0.441502 + 16 (T1U)--V 0.299445 0.441502 + 17 (T1U)--V 0.299445 0.441502 + 18 (A1G)--V 0.303136 0.532213 + 19 V 0.483951 0.517357 + 20 V 0.483951 0.517357 + 21 V 0.483951 0.517357 + 22 V 0.483951 0.517357 + 23 V 0.483951 0.517357 + 24 (A2U)--V 0.483951 0.517357 + 25 V 0.483951 0.517357 + 26 (EG)--V 0.574105 0.660087 + 27 (T2G)--V 0.574105 0.660087 + 28 (T2G)--V 0.574105 0.660087 + 29 (EG)--V 0.574105 0.660087 + 30 (T2G)--V 0.574105 0.660087 + 31 (T1U)--V 0.864159 1.184482 + 32 (T1U)--V 0.864159 1.184482 + 33 (T1U)--V 0.864159 1.184482 + 34 (A1G)--V 1.094422 1.841053 + 35 (T2G)--V 1.234213 1.309000 + 36 V 1.234213 1.309000 + 37 V 1.234213 1.309000 + 38 (T2G)--V 1.234213 1.309000 + 39 V 1.234213 1.309000 + 40 V 1.234213 1.309000 + 41 V 1.234213 1.309000 + 42 (T2G)--V 1.234213 1.309000 + 43 V 1.234213 1.309000 + 44 V 1.327070 1.452182 + 45 V 1.327070 1.452182 + 46 V 1.327070 1.452182 + 47 (A2U)--V 1.327070 1.452182 + 48 V 1.327070 1.452182 + 49 V 1.327070 1.452182 + 50 V 1.327070 1.452182 + 51 (T2G)--V 1.502403 1.750065 + 52 (EG)--V 1.502403 1.750065 + 53 (T2G)--V 1.502403 1.750065 + 54 (EG)--V 1.502403 1.750065 + 55 (T2G)--V 1.502403 1.750065 + 56 (T1U)--V 2.249876 2.934285 + 57 (T1U)--V 2.249876 2.934285 + 58 (T1U)--V 2.249876 2.934285 + 59 (A1G)--V 3.333940 5.247819 + 60 (T1U)--V 6.920646 8.826930 + 61 (T1U)--V 6.920646 8.826930 + 62 (T1U)--V 6.920646 8.826930 + 63 (T2G)--V 9.270777 10.720477 + 64 (T2G)--V 9.270777 10.720477 + 65 (T2G)--V 9.270777 10.720477 + 66 (EG)--V 9.270777 10.720477 + 67 (EG)--V 9.270777 10.720477 + 68 (A1G)--V 11.047725 16.249808 + 69 (T1U)--V 26.800462 32.528387 + 70 (T1U)--V 26.800462 32.528387 + 71 (T1U)--V 26.800462 32.528387 + 72 V 27.798759 30.079778 + 73 V 27.798759 30.079778 + 74 (A2U)--V 27.798759 30.079778 + 75 V 27.798759 30.079778 + 76 V 27.798759 30.079778 + 77 V 27.798759 30.079778 + 78 V 27.798759 30.079778 + 79 (T2G)--V 39.062604 43.431357 + 80 (T2G)--V 39.062604 43.431357 + 81 (T2G)--V 39.062604 43.431357 + 82 (EG)--V 39.062604 43.431357 + 83 (EG)--V 39.062604 43.431357 + 84 (A1G)--V 48.820262 69.109152 + Total kinetic energy from orbitals= 7.641469770996D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Li(7) 0.16323 283.57602 101.18697 94.59078 + 1 Li(7) 0.16317 283.47303 101.15022 94.55642 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR @@ -2417,18 +4671,16 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Fri Mar 29 13:53:24 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 601 at Tue Apr 9 11:16:08 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Li1(2)\LOOS\29-Mar-2019 - \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ - \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326951\MP2=-7.447 - 3588\MP3=-7.4493856\PUHF=-7.4326951\PMP2-0=-7.4473588\MP4SDQ=-7.449720 - 1\CCSD=-7.4497982\CCSD(T)=-7.4498273\RMSD=6.716e-11\PG=OH [O(Li1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326952\MP2=-7.4722614\MP3 + =-7.4758174\PUHF=-7.4326952\PMP2-0=-7.4722614\MP4SDQ=-7.4762579\CCSD=- + 7.4763327\CCSD(T)=-7.4763676\RMSD=7.181e-09\PG=OH [O(Li1)]\\@ - THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. - - -- GOETHE - Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. - File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Fri Mar 29 13:53:24 2019. + I WANT IT ALL - RICH, THIN, AND CHOCOLATE. + Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:16:09 2019. diff --git a/G09/Mixed_core/Atoms/vqz/Na.out b/G09/Mixed_core/Atoms/vqz/Na.out index 4710c8a..5c99c24 100644 --- a/G09/Mixed_core/Atoms/vqz/Na.out +++ b/G09/Mixed_core/Atoms/vqz/Na.out @@ -2,8 +2,8 @@ Input=Na.inp Output=Na.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44460.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44461. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35697.inp" -scrdir="/mnt/beegfs/tmpdir/44026/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35698. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 29-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Fri Mar 29 14:17:56 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:16:09 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 - Leave Link 101 at Fri Mar 29 14:17:56 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:16:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,132 @@ --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Fri Mar 29 14:17:56 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:16:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVQZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 16 1.00 + Exponent= 1.2240000000D+06 Coefficients= 4.7889400000D-06 + Exponent= 1.8320000000D+05 Coefficients= 3.7239500000D-05 + Exponent= 4.1700000000D+04 Coefficients= 1.9583100000D-04 + Exponent= 1.1810000000D+04 Coefficients= 8.2669800000D-04 + Exponent= 3.8530000000D+03 Coefficients= 3.0025100000D-03 + Exponent= 1.3910000000D+03 Coefficients= 9.7031000000D-03 + Exponent= 5.4250000000D+02 Coefficients= 2.8233700000D-02 + Exponent= 2.2490000000D+02 Coefficients= 7.3205800000D-02 + Exponent= 9.7930000000D+01 Coefficients= 1.6289700000D-01 + Exponent= 4.4310000000D+01 Coefficients= 2.8870800000D-01 + Exponent= 2.0650000000D+01 Coefficients= 3.4682900000D-01 + Exponent= 9.7290000000D+00 Coefficients= 2.0686500000D-01 + Exponent= 4.2280000000D+00 Coefficients= 3.2800900000D-02 + Exponent= 1.9690000000D+00 Coefficients= -6.4773600000D-04 + Exponent= 8.8900000000D-01 Coefficients= 1.4587800000D-03 + Exponent= 3.9640000000D-01 Coefficients= -1.7834600000D-04 + S 16 1.00 + Exponent= 1.2240000000D+06 Coefficients= -1.1695800000D-06 + Exponent= 1.8320000000D+05 Coefficients= -9.0911000000D-06 + Exponent= 4.1700000000D+04 Coefficients= -4.7849900000D-05 + Exponent= 1.1810000000D+04 Coefficients= -2.0196200000D-04 + Exponent= 3.8530000000D+03 Coefficients= -7.3583700000D-04 + Exponent= 1.3910000000D+03 Coefficients= -2.3874600000D-03 + Exponent= 5.4250000000D+02 Coefficients= -7.0496900000D-03 + Exponent= 2.2490000000D+02 Coefficients= -1.8785600000D-02 + Exponent= 9.7930000000D+01 Coefficients= -4.4615300000D-02 + Exponent= 4.4310000000D+01 Coefficients= -8.9774100000D-02 + Exponent= 2.0650000000D+01 Coefficients= -1.4294000000D-01 + Exponent= 9.7290000000D+00 Coefficients= -1.2431500000D-01 + Exponent= 4.2280000000D+00 Coefficients= 9.9964800000D-02 + Exponent= 1.9690000000D+00 Coefficients= 4.1708000000D-01 + Exponent= 8.8900000000D-01 Coefficients= 4.7512300000D-01 + Exponent= 3.9640000000D-01 Coefficients= 1.6326800000D-01 + S 16 1.00 + Exponent= 1.2240000000D+06 Coefficients= 1.7587100000D-07 + Exponent= 1.8320000000D+05 Coefficients= 1.3659400000D-06 + Exponent= 4.1700000000D+04 Coefficients= 7.1979500000D-06 + Exponent= 1.1810000000D+04 Coefficients= 3.0334900000D-05 + Exponent= 3.8530000000D+03 Coefficients= 1.1075200000D-04 + Exponent= 1.3910000000D+03 Coefficients= 3.5859600000D-04 + Exponent= 5.4250000000D+02 Coefficients= 1.0627200000D-03 + Exponent= 2.2490000000D+02 Coefficients= 2.8268700000D-03 + Exponent= 9.7930000000D+01 Coefficients= 6.7674200000D-03 + Exponent= 4.4310000000D+01 Coefficients= 1.3648000000D-02 + Exponent= 2.0650000000D+01 Coefficients= 2.2281400000D-02 + Exponent= 9.7290000000D+00 Coefficients= 1.9601100000D-02 + Exponent= 4.2280000000D+00 Coefficients= -1.6770800000D-02 + Exponent= 1.9690000000D+00 Coefficients= -7.7373400000D-02 + Exponent= 8.8900000000D-01 Coefficients= -1.1350100000D-01 + Exponent= 3.9640000000D-01 Coefficients= -1.3913000000D-01 + S 1 1.00 + Exponent= 6.9930000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 3.2890000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.6120000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.4282000000D+01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.8740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.7800000000D-01 Coefficients= 1.0000000000D+00 + P 9 1.00 + Exponent= 4.1340000000D+02 Coefficients= 9.0819600000D-04 + Exponent= 9.7980000000D+01 Coefficients= 7.4177300000D-03 + Exponent= 3.1370000000D+01 Coefficients= 3.5746400000D-02 + Exponent= 1.1620000000D+01 Coefficients= 1.1852000000D-01 + Exponent= 4.6710000000D+00 Coefficients= 2.6140300000D-01 + Exponent= 1.9180000000D+00 Coefficients= 3.7839500000D-01 + Exponent= 7.7750000000D-01 Coefficients= 3.3463200000D-01 + Exponent= 3.0130000000D-01 Coefficients= 1.2684400000D-01 + Exponent= 2.2750000000D-01 Coefficients= -1.4711700000D-02 + P 9 1.00 + Exponent= 4.1340000000D+02 Coefficients= -9.0174100000D-05 + Exponent= 9.7980000000D+01 Coefficients= -7.3934200000D-04 + Exponent= 3.1370000000D+01 Coefficients= -3.5730900000D-03 + Exponent= 1.1620000000D+01 Coefficients= -1.2014200000D-02 + Exponent= 4.6710000000D+00 Coefficients= -2.6717800000D-02 + Exponent= 1.9180000000D+00 Coefficients= -3.9275300000D-02 + Exponent= 7.7750000000D-01 Coefficients= -3.7608300000D-02 + Exponent= 3.0130000000D-01 Coefficients= -4.3322800000D-02 + Exponent= 2.2750000000D-01 Coefficients= 5.1800300000D-02 + P 1 1.00 + Exponent= 7.5270000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.1260000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.3420000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.4660000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.6890000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.3800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5380000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.6500000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.8700000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.6060000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.1370000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.1440000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.9120000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.0360000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 6.2580000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 2.1730000000D+00 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 1.7220000000D-01 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 4.0970000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 19 primitive shells out of 78 were deleted. + Ernie: 19 primitive shells out of 90 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1224000000D+07 0.4792154615D-05 @@ -182,7 +303,13 @@ 0.3289000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1612000000D-01 0.1000000000D+01 - Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2428200000D+02 0.1000000000D+01 + Atom Na1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4874000000D+01 0.1000000000D+01 + Atom Na1 Shell 9 S 1 bf 9 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.9780000000D+00 0.1000000000D+01 + Atom Na1 Shell 10 P 8 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.4134000000D+03 0.9089668641D-03 0.9798000000D+02 0.7423195038D-02 0.3137000000D+02 0.3576976302D-01 @@ -191,7 +318,7 @@ 0.1918000000D+01 0.3782175436D+00 0.7775000000D+00 0.3336340335D+00 0.3013000000D+00 0.1179636479D+00 - Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 11 P 7 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.3137000000D+02 -0.5013659002D-03 0.1162000000D+02 -0.9915860749D-02 0.4671000000D+01 -0.3270899287D-01 @@ -199,41 +326,59 @@ 0.7775000000D+00 -0.2098547354D+00 0.3013000000D+00 -0.1513205067D+01 0.2275000000D+00 0.2482583570D+01 - Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 12 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.7527000000D-01 0.1000000000D+01 - Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 13 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.3126000000D-01 0.1000000000D+01 - Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 14 P 1 bf 22 - 24 0.000000000000 0.000000000000 0.000000000000 0.1342000000D-01 0.1000000000D+01 - Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 15 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4466000000D+01 0.1000000000D+01 + Atom Na1 Shell 16 P 1 bf 28 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1689000000D+01 0.1000000000D+01 + Atom Na1 Shell 17 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.000000000000 + 0.6380000000D+00 0.1000000000D+01 + Atom Na1 Shell 18 D 1 bf 34 - 38 0.000000000000 0.000000000000 0.000000000000 0.1538000000D+00 0.1000000000D+01 - Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 19 D 1 bf 39 - 43 0.000000000000 0.000000000000 0.000000000000 0.8650000000D-01 0.1000000000D+01 - Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 20 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.000000000000 0.4870000000D-01 0.1000000000D+01 - Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 21 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.000000000000 + 0.8606000000D+01 0.1000000000D+01 + Atom Na1 Shell 22 D 1 bf 54 - 58 0.000000000000 0.000000000000 0.000000000000 + 0.3137000000D+01 0.1000000000D+01 + Atom Na1 Shell 23 D 1 bf 59 - 63 0.000000000000 0.000000000000 0.000000000000 + 0.1144000000D+01 0.1000000000D+01 + Atom Na1 Shell 24 F 1 bf 64 - 70 0.000000000000 0.000000000000 0.000000000000 0.1912000000D+00 0.1000000000D+01 - Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 25 F 1 bf 71 - 77 0.000000000000 0.000000000000 0.000000000000 0.1036000000D+00 0.1000000000D+01 - Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 26 F 1 bf 78 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.6258000000D+01 0.1000000000D+01 + Atom Na1 Shell 27 F 1 bf 85 - 91 0.000000000000 0.000000000000 0.000000000000 + 0.2173000000D+01 0.1000000000D+01 + Atom Na1 Shell 28 G 1 bf 92 - 100 0.000000000000 0.000000000000 0.000000000000 0.1722000000D+00 0.1000000000D+01 - There are 21 symmetry adapted cartesian basis functions of AG symmetry. - There are 6 symmetry adapted cartesian basis functions of B1G symmetry. - There are 6 symmetry adapted cartesian basis functions of B2G symmetry. - There are 6 symmetry adapted cartesian basis functions of B3G symmetry. - There are 2 symmetry adapted cartesian basis functions of AU symmetry. - There are 11 symmetry adapted cartesian basis functions of B1U symmetry. - There are 11 symmetry adapted cartesian basis functions of B2U symmetry. - There are 11 symmetry adapted cartesian basis functions of B3U symmetry. - There are 15 symmetry adapted basis functions of AG symmetry. - There are 5 symmetry adapted basis functions of B1G symmetry. - There are 5 symmetry adapted basis functions of B2G symmetry. - There are 5 symmetry adapted basis functions of B3G symmetry. - There are 2 symmetry adapted basis functions of AU symmetry. - There are 9 symmetry adapted basis functions of B1U symmetry. - There are 9 symmetry adapted basis functions of B2U symmetry. - There are 9 symmetry adapted basis functions of B3U symmetry. - 59 basis functions, 142 primitive gaussians, 74 cartesian basis functions + Atom Na1 Shell 29 G 1 bf 101 - 109 0.000000000000 0.000000000000 0.000000000000 + 0.4097000000D+01 0.1000000000D+01 + There are 39 symmetry adapted cartesian basis functions of AG symmetry. + There are 12 symmetry adapted cartesian basis functions of B1G symmetry. + There are 12 symmetry adapted cartesian basis functions of B2G symmetry. + There are 12 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of B1U symmetry. + There are 20 symmetry adapted cartesian basis functions of B2U symmetry. + There are 20 symmetry adapted cartesian basis functions of B3U symmetry. + There are 27 symmetry adapted basis functions of AG symmetry. + There are 10 symmetry adapted basis functions of B1G symmetry. + There are 10 symmetry adapted basis functions of B2G symmetry. + There are 10 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 16 symmetry adapted basis functions of B1U symmetry. + There are 16 symmetry adapted basis functions of B2U symmetry. + There are 16 symmetry adapted basis functions of B3U symmetry. + 109 basis functions, 207 primitive gaussians, 139 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -243,17 +388,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:16:09 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9 - NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 - Leave Link 302 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 109 RedAO= T EigKep= 4.81D-03 NBF= 27 10 10 10 4 16 16 16 + NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 10 10 4 16 16 16 + Leave Link 302 at Tue Apr 9 11:16:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:16:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -264,26 +409,32 @@ 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= -161.636070252601 + Harris En= -161.644773694361 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) - (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) - (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) + (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) - (A2U) (T1U) (T1U) (T1U) (A1G) + (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (?B) (?B) (?B) + (?B) (?B) (?B) (A1G) (?A) (?A) (?A) (?A) (A2U) + (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) + (T1U) (A1G) The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Tue Apr 9 11:16:10 2019, MaxMem= 33554432 cpu: 0.3 (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=6183237. - IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 - LenX= 33102763 LenY= 33096846 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22660645. + IVT= 79712 IEndB= 79712 NGot= 33554432 MDV= 28866152 + LenX= 28866152 LenY= 28846390 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. @@ -291,142 +442,129 @@ 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -161.846043074585 - DIIS: error= 6.56D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02 - ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 - IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 + E= -161.836502064317 + DIIS: error= 8.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.836502064317 IErMin= 1 ErrMin= 8.00D-02 + ErrMax= 8.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01 + IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 - RMSDP=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02 + RMSDP=1.61D-03 MaxDP=9.90D-02 OVMax= 2.68D-02 Cycle 2 Pass 1 IDiag 1: - E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T - DIIS: error= 4.91D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02 - ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02 - IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 - Coeff-Com: -0.298D+01 0.398D+01 + E= -161.842035412618 Delta-E= -0.005533348301 Rises=F Damp=T + DIIS: error= 5.89D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.842035412618 IErMin= 2 ErrMin= 5.89D-02 + ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 2.16D-01 + IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 + Coeff-Com: -0.303D+01 0.403D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.152D+01 0.252D+01 + Coeff: -0.125D+01 0.225D+01 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02 + RMSDP=1.37D-03 MaxDP=6.81D-02 DE=-5.53D-03 OVMax= 2.08D-02 Cycle 3 Pass 1 IDiag 1: - E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F - DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03 - ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 - Coeff-Com: -0.134D+01 0.178D+01 0.558D+00 + E= -161.858529807011 Delta-E= -0.016494394393 Rises=F Damp=F + DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.858529807011 IErMin= 3 ErrMin= 2.96D-03 + ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 1.24D-01 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 + Coeff-Com: 0.874D+00-0.119D+01 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.131D+01 0.174D+01 0.568D+00 - Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03 + Coeff: 0.848D+00-0.115D+01 0.131D+01 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=1.48D-01 DE=-1.65D-02 OVMax= 2.72D-02 Cycle 4 Pass 1 IDiag 1: - E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F - DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03 - ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 - Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01 + E= -161.858650736503 Delta-E= -0.000120929491 Rises=F Damp=F + DIIS: error= 4.50D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.858650736503 IErMin= 4 ErrMin= 4.50D-04 + ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 3.63D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 + Coeff-Com: 0.109D+00-0.148D+00 0.141D+00 0.898D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01 + Coeff: 0.108D+00-0.147D+00 0.140D+00 0.898D+00 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03 + RMSDP=6.34D-04 MaxDP=7.40D-02 DE=-1.21D-04 OVMax= 1.62D-02 Cycle 5 Pass 1 IDiag 1: - E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F - DIIS: error= 3.47D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04 - ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 - Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01 + E= -161.858675676663 Delta-E= -0.000024940160 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.858675676663 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.06D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.357D-02-0.478D-02 0.473D-04 0.133D+00 0.869D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01 + Coeff: 0.357D-02-0.477D-02 0.473D-04 0.132D+00 0.869D+00 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03 + RMSDP=9.99D-05 MaxDP=1.15D-02 DE=-2.49D-05 OVMax= 2.39D-03 Cycle 6 Pass 1 IDiag 1: - E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F - DIIS: error= 9.29D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05 - ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06 + E= -161.858676439406 Delta-E= -0.000000762743 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.858676439406 IErMin= 6 ErrMin= 6.55D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 - Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 + Coeff-Com: 0.116D-02-0.154D-02 0.523D-03-0.170D-01-0.616D-01 0.108D+01 + Coeff: 0.116D-02-0.154D-02 0.523D-03-0.170D-01-0.616D-01 0.108D+01 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03 + RMSDP=2.96D-06 MaxDP=3.21D-04 DE=-7.63D-07 OVMax= 9.11D-05 Cycle 7 Pass 1 IDiag 1: - E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08 + E= -161.858676441368 Delta-E= -0.000000001962 Rises=F Damp=F + DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.858676441368 IErMin= 7 ErrMin= 6.52D-07 + ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 - Coeff-Com: 0.103D+01 - Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 - Coeff: 0.103D+01 + Coeff-Com: 0.165D-04-0.269D-04 0.195D-03 0.296D-03 0.205D-02-0.794D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.165D-04-0.269D-04 0.195D-03 0.296D-03 0.205D-02-0.794D-01 + Coeff: 0.108D+01 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04 + RMSDP=4.31D-07 MaxDP=5.05D-05 DE=-1.96D-09 OVMax= 9.81D-06 Cycle 8 Pass 1 IDiag 1: - E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F - DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06 - ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09 + E= -161.858676441387 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 2.10D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.858676441387 IErMin= 8 ErrMin= 2.10D-08 + ErrMax= 2.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 6.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 - Coeff-Com: -0.789D-01 0.109D+01 - Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 - Coeff: -0.789D-01 0.109D+01 + Coeff-Com: 0.487D-05-0.629D-05-0.516D-05-0.123D-04-0.117D-03 0.477D-02 + Coeff-Com: -0.804D-01 0.108D+01 + Coeff: 0.487D-05-0.629D-05-0.516D-05-0.123D-04-0.117D-03 0.477D-02 + Coeff: -0.804D-01 0.108D+01 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05 + RMSDP=1.00D-08 MaxDP=1.21D-06 DE=-1.92D-11 OVMax= 1.99D-07 Cycle 9 Pass 1 IDiag 1: - E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F - DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08 - ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11 + E= -161.858676441387 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.48D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -161.858676441387 IErMin= 9 ErrMin= 3.48D-09 + ErrMax= 3.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 7.12D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 - Coeff-Com: 0.844D-03-0.343D-01 0.103D+01 - Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 - Coeff: 0.844D-03-0.343D-01 0.103D+01 + Coeff-Com: 0.469D-06-0.655D-06 0.151D-05-0.698D-05-0.129D-04-0.154D-03 + Coeff-Com: 0.750D-02-0.159D+00 0.115D+01 + Coeff: 0.469D-06-0.655D-06 0.151D-05-0.698D-05-0.129D-04-0.154D-03 + Coeff: 0.750D-02-0.159D+00 0.115D+01 Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07 + RMSDP=2.15D-09 MaxDP=2.58D-07 DE= 1.99D-13 OVMax= 4.14D-08 - Cycle 10 Pass 1 IDiag 1: - E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 3.46D-09 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09 - ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 - Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 - Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 - Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 - Gap= 0.071 Goal= None Shift= 0.000 - RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08 - - SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles - NFock= 10 Conv=0.36D-08 -V/T= 2.0000 + SCF Done: E(ROHF) = -161.858676441 A.U. after 9 cycles + NFock= 9 Conv=0.22D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01 + KE= 1.618582338070D+02 PE=-3.897337768657D+02 EE= 6.601686661739D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Fri Mar 29 14:18:02 2019, MaxMem= 33554432 cpu: 2.4 + Leave Link 502 at Tue Apr 9 11:16:16 2019, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -441,23 +579,29 @@ ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 - Largest valence mixing into a core orbital is 2.84D-05 - Largest core mixing into a valence orbital is 1.38D-05 - Largest valence mixing into a core orbital is 2.83D-05 + Largest valence mixing into a core orbital is 7.51D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Largest valence mixing into a core orbital is 7.50D-05 Largest core mixing into a valence orbital is 1.36D-05 - Range of M.O.s used for correlation: 2 59 - NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0 - NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 - Singles contribution to E2= -0.3248211341D-04 - Leave Link 801 at Fri Mar 29 14:18:03 2019, MaxMem= 33554432 cpu: 1.3 + Range of M.O.s used for correlation: 2 109 + NBasis= 109 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 108 NOA= 5 NOB= 4 NVA= 103 NVB= 104 + + **** Warning!!: The largest alpha MO coefficient is 0.13182025D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13181641D+02 + + Singles contribution to E2= -0.3306207125D-04 + Leave Link 801 at Tue Apr 9 11:16:17 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 5 LenV= 33171325 - LASXX= 58002 LTotXX= 58002 LenRXX= 58002 - LTotAB= 62647 MaxLAS= 804750 LenRXY= 804750 - NonZer= 878700 LenScr= 1966080 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2828832 + ModeAB= 2 MOrb= 5 LenV= 32943701 + LASXX= 388262 LTotXX= 388262 LenRXX= 388262 + LTotAB= 403786 MaxLAS= 5254200 LenRXY= 5254200 + NonZer= 5526360 LenScr= 8847360 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 14489822 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. @@ -466,11 +610,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33171325 - LASXX= 46783 LTotXX= 46783 LenRXX= 643800 - LTotAB= 41778 MaxLAS= 643800 LenRXY= 41778 - NonZer= 702960 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2258442 + ModeAB= 2 MOrb= 4 LenV= 32943701 + LASXX= 311172 LTotXX= 311172 LenRXX= 4203360 + LTotAB= 292829 MaxLAS= 4203360 LenRXY= 292829 + NonZer= 4421088 LenScr= 7208960 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11705149 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. @@ -480,25 +624,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.4477787337D-03 E2= -0.1675430385D-02 - alpha-beta T2 = 0.1593305103D-02 E2= -0.8255429124D-02 - beta-beta T2 = 0.1801071206D-03 E2= -0.9040005745D-03 - ANorm= 0.1001118582D+01 - E2 = -0.1086734220D-01 EUMP2 = -0.16186954375231D+03 + alpha-alpha T2 = 0.3846836026D-02 E2= -0.3857036175D-01 + alpha-beta T2 = 0.1864593141D-01 E2= -0.2218135430D+00 + beta-beta T2 = 0.3263167565D-02 E2= -0.3619086667D-01 + ANorm= 0.1012804600D+01 + E2 = -0.2966078335D+00 EUMP2 = -0.16215528427484D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.16185867641D+03 E(PMP2)= -0.16186954375D+03 - Leave Link 804 at Fri Mar 29 14:18:11 2019, MaxMem= 33554432 cpu: 6.8 + E(PUHF)= -0.16185867644D+03 E(PMP2)= -0.16215528427D+03 + Leave Link 804 at Tue Apr 9 11:16:33 2019, MaxMem= 33554432 cpu: 15.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=6087891. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=22507842. 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -509,87 +653,87 @@ NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - MP4(R+Q)= 0.66691394D-03 + MP4(R+Q)= 0.51198913D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.8681850D-04 conv= 1.00D-05. - RLE energy= -0.0108636701 - E3= -0.66309440D-03 EROMP3= -0.16187020685D+03 - E4(SDQ)= -0.35833961D-03 ROMP4(SDQ)= -0.16187056519D+03 + Norm of the A-vectors is 9.8776413D-03 conv= 1.00D-05. + RLE energy= -0.2946799551 + E3= -0.31806850D-02 EROMP3= -0.16215846496D+03 + E4(SDQ)= -0.44893043D-03 ROMP4(SDQ)= -0.16215891389D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.10863669E-01 E(Corr)= -161.86954008 - NORM(A)= 0.10011177D+01 + DE(Corr)= -0.29466734 E(Corr)= -162.15334378 + NORM(A)= 0.10125816D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 3.0138595D-02 conv= 1.00D-05. - RLE energy= -0.0108730205 - DE(Corr)= -0.11517760E-01 E(CORR)= -161.87019417 Delta=-6.54D-04 - NORM(A)= 0.10011198D+01 + Norm of the A-vectors is 7.6292890D-02 conv= 1.00D-05. + RLE energy= -0.2951807417 + DE(Corr)= -0.29780650 E(CORR)= -162.15648294 Delta=-3.14D-03 + NORM(A)= 0.10126130D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 2.9762325D-02 conv= 1.00D-05. - RLE energy= -0.0107588068 - DE(Corr)= -0.11522632E-01 E(CORR)= -161.87019904 Delta=-4.87D-06 - NORM(A)= 0.10010944D+01 + Norm of the A-vectors is 6.5297445D-02 conv= 1.00D-05. + RLE energy= -0.2976033979 + DE(Corr)= -0.29813996 E(CORR)= -162.15681640 Delta=-3.33D-04 + NORM(A)= 0.10129801D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 3.2946322D-02 conv= 1.00D-05. - RLE energy= -0.0117322811 - DE(Corr)= -0.11477372E-01 E(CORR)= -161.87015378 Delta= 4.53D-05 - NORM(A)= 0.10014262D+01 + Norm of the A-vectors is 3.6195853D-02 conv= 1.00D-05. + RLE energy= -0.3019159038 + DE(Corr)= -0.29903893 E(CORR)= -162.15771537 Delta=-8.99D-04 + NORM(A)= 0.10143070D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 6.0321821D-03 conv= 1.00D-05. - RLE energy= -0.0114876679 - DE(Corr)= -0.11864468E-01 E(CORR)= -161.87054088 Delta=-3.87D-04 - NORM(A)= 0.10013208D+01 + Norm of the A-vectors is 2.4699017D-02 conv= 1.00D-05. + RLE energy= -0.3000044244 + DE(Corr)= -0.30092598 E(CORR)= -162.15960242 Delta=-1.89D-03 + NORM(A)= 0.10137126D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.2974701D-02 conv= 1.00D-05. - RLE energy= -0.0119537461 - DE(Corr)= -0.11766227E-01 E(CORR)= -161.87044264 Delta= 9.82D-05 - NORM(A)= 0.10015474D+01 + Norm of the A-vectors is 2.5036314D-03 conv= 1.00D-05. + RLE energy= -0.3001754343 + DE(Corr)= -0.30009849 E(CORR)= -162.15877493 Delta= 8.27D-04 + NORM(A)= 0.10137899D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 6.2539400D-05 conv= 1.00D-05. - RLE energy= -0.0119534881 - DE(Corr)= -0.11953857E-01 E(CORR)= -161.87063027 Delta=-1.88D-04 - NORM(A)= 0.10015470D+01 + Norm of the A-vectors is 7.6560101D-05 conv= 1.00D-05. + RLE energy= -0.3001758479 + DE(Corr)= -0.30017609 E(CORR)= -162.15885253 Delta=-7.76D-05 + NORM(A)= 0.10137922D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 8.7203833D-06 conv= 1.00D-05. - RLE energy= -0.0119534677 - DE(Corr)= -0.11953486E-01 E(CORR)= -161.87062990 Delta= 3.71D-07 - NORM(A)= 0.10015470D+01 + Norm of the A-vectors is 1.9039414D-05 conv= 1.00D-05. + RLE energy= -0.3001760401 + DE(Corr)= -0.30017610 E(CORR)= -162.15885254 Delta=-1.04D-08 + NORM(A)= 0.10137923D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 2.1313144D-06 conv= 1.00D-05. - RLE energy= -0.0119534711 - DE(Corr)= -0.11953464E-01 E(CORR)= -161.87062987 Delta= 2.15D-08 - NORM(A)= 0.10015470D+01 - CI/CC converged in 9 iterations to DelEn= 2.15D-08 Conv= 1.00D-07 ErrA1= 2.13D-06 Conv= 1.00D-05 - Largest amplitude= 1.21D-02 - Time for triples= 183.85 seconds. - T4(CCSD)= -0.24345080D-03 - T5(CCSD)= 0.18361608D-04 - CCSD(T)= -0.16187085496D+03 + Norm of the A-vectors is 5.0396285D-06 conv= 1.00D-05. + RLE energy= -0.3001760384 + DE(Corr)= -0.30017602 E(CORR)= -162.15885246 Delta= 8.49D-08 + NORM(A)= 0.10137923D+01 + CI/CC converged in 9 iterations to DelEn= 8.49D-08 Conv= 1.00D-07 ErrA1= 5.04D-06 Conv= 1.00D-05 + Largest amplitude= 2.13D-02 + Time for triples= 479.72 seconds. + T4(CCSD)= -0.42594339D-02 + T5(CCSD)= 0.90720473D-04 + CCSD(T)= -0.16216302117D+03 Discarding MO integrals. - Leave Link 913 at Fri Mar 29 15:02:49 2019, MaxMem= 33554432 cpu: 189.4 + Leave Link 913 at Tue Apr 9 12:34:40 2019, MaxMem= 33554432 cpu: 490.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -603,586 +747,1051 @@ Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) - (EG) (T2G) (EG) (T2G) (T2G) (?A) (A2U) (?A) (?A) - (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) - (T1U) (T1U) (T2G) (?B) (?B) (?B) (?B) (?B) (?B) - (T2G) (T2G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) - (A1G) + (T2G) (T2G) (EG) (T2G) (EG) (?A) (A2U) (?A) (?A) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) + (T2G) (EG) (?B) (?B) (?B) (?B) (?B) (?B) (EG) + (A1G) (EG) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) + (EG) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) + (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (EG) (T2G) + (T2G) (T2G) (?B) (?B) (?B) (T2G) (?B) (?B) (?B) + (A1G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 2-A1G. - Alpha occ. eigenvalues -- -40.47993 -2.80064 -1.51976 -1.51976 -1.51976 + Alpha occ. eigenvalues -- -40.47987 -2.80061 -1.51973 -1.51973 -1.51973 Alpha occ. eigenvalues -- -0.18210 - Alpha virt. eigenvalues -- 0.01680 0.01680 0.01680 0.04314 0.06846 - Alpha virt. eigenvalues -- 0.06846 0.06846 0.12025 0.12025 0.12025 - Alpha virt. eigenvalues -- 0.12025 0.12025 0.22430 0.23753 0.23753 - Alpha virt. eigenvalues -- 0.23753 0.34449 0.34449 0.34449 0.34449 - Alpha virt. eigenvalues -- 0.34449 0.38420 0.38420 0.38420 0.38420 - Alpha virt. eigenvalues -- 0.38420 0.38420 0.38420 0.76216 0.76216 - Alpha virt. eigenvalues -- 0.76216 0.76216 0.76216 0.88800 0.88800 - Alpha virt. eigenvalues -- 0.88800 0.89126 0.89126 0.89126 0.89126 + Alpha virt. eigenvalues -- 0.01675 0.01675 0.01675 0.04288 0.06802 + Alpha virt. eigenvalues -- 0.06802 0.06802 0.12021 0.12021 0.12021 + Alpha virt. eigenvalues -- 0.12021 0.12021 0.22065 0.23096 0.23096 + Alpha virt. eigenvalues -- 0.23096 0.34256 0.34256 0.34256 0.34256 + Alpha virt. eigenvalues -- 0.34256 0.38415 0.38415 0.38415 0.38415 + Alpha virt. eigenvalues -- 0.38415 0.38415 0.38415 0.69283 0.69283 + Alpha virt. eigenvalues -- 0.69283 0.75700 0.75700 0.75700 0.75700 + Alpha virt. eigenvalues -- 0.75700 0.89126 0.89126 0.89126 0.89126 Alpha virt. eigenvalues -- 0.89126 0.89126 0.89126 0.89126 0.89126 - Alpha virt. eigenvalues -- 1.03074 1.03074 1.03074 1.03074 1.03074 - Alpha virt. eigenvalues -- 1.03074 1.03074 1.95697 + Alpha virt. eigenvalues -- 1.03068 1.03068 1.03068 1.03068 1.03068 + Alpha virt. eigenvalues -- 1.03068 1.03068 1.26422 2.48915 2.48915 + Alpha virt. eigenvalues -- 2.48915 2.83587 2.83587 2.83587 2.83587 + Alpha virt. eigenvalues -- 2.83587 5.88763 7.86498 7.86498 7.86498 + Alpha virt. eigenvalues -- 7.86498 7.86498 7.86498 7.86498 8.63608 + Alpha virt. eigenvalues -- 8.63608 8.63608 9.42762 9.42762 9.42762 + Alpha virt. eigenvalues -- 9.42762 9.42762 19.80128 19.80128 19.80128 + Alpha virt. eigenvalues -- 19.80128 19.80128 19.80128 19.80128 19.80128 + Alpha virt. eigenvalues -- 19.80128 21.94619 26.37479 26.37479 26.37479 + Alpha virt. eigenvalues -- 26.37479 26.37479 26.37479 26.37479 28.47399 + Alpha virt. eigenvalues -- 28.47399 28.47399 28.47399 28.47399 31.74224 + Alpha virt. eigenvalues -- 31.74224 31.74224 144.46231 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O - Eigenvalues -- -40.47993 -2.80064 -1.51976 -1.51976 -1.51976 - 1 1 Na 1S 0.99933 -0.24491 0.00000 0.00000 0.00000 - 2 2S 0.00298 0.82791 0.00000 0.00000 0.00000 - 3 3S 0.00024 -0.22280 0.00000 0.00000 0.00000 - 4 4S 0.00009 0.00310 0.00000 0.00000 0.00000 - 5 5S -0.00008 -0.00156 0.00000 0.00000 0.00000 - 6 6S 0.00003 0.00056 0.00000 0.00000 0.00000 - 7 7PX 0.00000 0.00000 0.00000 0.00000 0.99926 - 8 7PY 0.00000 0.00000 0.00000 0.99926 0.00000 - 9 7PZ 0.00000 0.00000 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- 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 - 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -40.47987 -2.80061 -1.51973 -1.51973 -1.51973 + 1 1 Na 1S 0.99933 -0.24490 0.00000 0.00000 0.00000 + 2 2S 0.00294 0.82796 0.00000 0.00000 0.00000 + 3 3S 0.00026 -0.22284 0.00000 0.00000 0.00000 + 4 4S 0.00010 0.00308 0.00000 0.00000 0.00000 + 5 5S -0.00009 -0.00154 0.00000 0.00000 0.00000 + 6 6S 0.00003 0.00055 0.00000 0.00000 0.00000 + 7 7S -0.00001 0.00000 0.00000 0.00000 0.00000 + 8 8S 0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 88 27F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 27F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 27F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 27F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 28G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 28G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 28G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 28G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 28G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 28G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 28G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 28G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 28G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 29G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 29G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 29G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 29G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 29G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 29G+3 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 + 101 29G 0 0.00000 0.00000 0.00000 0.00000 + 102 29G+1 0.00000 0.00000 0.00000 0.00000 + 103 29G-1 0.00000 0.00000 0.00000 0.00000 + 104 29G+2 0.00000 0.00000 0.00000 0.00000 + 105 29G-2 0.00000 0.00000 0.00000 0.00000 + 106 29G+3 0.00000 0.00000 0.00000 0.00000 + 107 29G-3 0.00000 0.00000 0.00000 0.00000 + 108 29G+4 0.00000 0.00000 0.00000 0.00000 + 109 29G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 @@ -2629,84 +7183,134 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -57.2915 YYYY= -57.2915 ZZZZ= -57.2915 XXXY= 0.0000 + XXXX= -57.2916 YYYY= -57.2916 ZZZZ= -57.2916 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.0972 XXZZ= -19.0972 YYZZ= -19.0972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-3.897332453811D+02 KE= 1.618580649570D+02 - Symmetry AG KE= 1.265033154362D+02 - Symmetry B1G KE= 1.299132543530D-60 - Symmetry B2G KE= 1.158321045115D-60 - Symmetry B3G KE= 1.433122639778D-60 - Symmetry AU KE= 4.048099997024D-62 - Symmetry B1U KE= 1.178491650696D+01 - Symmetry B2U KE= 1.178491650696D+01 - Symmetry B3U KE= 1.178491650696D+01 + N-N= 0.000000000000D+00 E-N=-3.897337768663D+02 KE= 1.618582338070D+02 + Symmetry AG KE= 1.265030337355D+02 + Symmetry B1G KE= 9.268186622087D-60 + Symmetry B2G KE= 9.168538405738D-60 + Symmetry B3G KE= 9.751465797494D-60 + Symmetry AU KE= 4.030383764243D-60 + Symmetry B1U KE= 1.178506669049D+01 + Symmetry B2U KE= 1.178506669049D+01 + Symmetry B3U KE= 1.178506669049D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -40.479927 56.275111 - 2 (A1G)--O -2.800639 6.842878 - 3 (T1U)--O -1.519762 5.892458 - 4 (T1U)--O -1.519762 5.892458 - 5 (T1U)--O -1.519762 5.892458 - 6 (A1G)--O -0.182102 0.267337 - 7 (T1U)--V 0.016804 0.043808 - 8 (T1U)--V 0.016804 0.043808 - 9 (T1U)--V 0.016804 0.043808 - 10 (A1G)--V 0.043140 0.082874 - 11 (T1U)--V 0.068462 0.135269 - 12 (T1U)--V 0.068462 0.135269 - 13 (T1U)--V 0.068462 0.135269 - 14 (T2G)--V 0.120253 0.137386 - 15 (T2G)--V 0.120253 0.137386 - 16 (T2G)--V 0.120253 0.137386 - 17 (EG)--V 0.120253 0.137386 - 18 (EG)--V 0.120253 0.137386 - 19 (A1G)--V 0.224305 0.549909 - 20 (T1U)--V 0.237535 0.565017 - 21 (T1U)--V 0.237535 0.565017 - 22 (T1U)--V 0.237535 0.565017 - 23 (EG)--V 0.344487 0.393671 - 24 (T2G)--V 0.344487 0.393671 - 25 (EG)--V 0.344487 0.393671 - 26 (T2G)--V 0.344487 0.393671 - 27 (T2G)--V 0.344487 0.393671 - 28 V 0.384204 0.411727 - 29 (A2U)--V 0.384204 0.411727 - 30 V 0.384204 0.411727 - 31 V 0.384204 0.411727 - 32 V 0.384204 0.411727 - 33 V 0.384204 0.411727 - 34 V 0.384204 0.411727 - 35 (EG)--V 0.762163 0.911846 - 36 (EG)--V 0.762163 0.911846 - 37 (T2G)--V 0.762163 0.911846 - 38 (T2G)--V 0.762163 0.911846 - 39 (T2G)--V 0.762163 0.911846 - 40 (T1U)--V 0.888003 1.081802 - 41 (T1U)--V 0.888003 1.081802 - 42 (T1U)--V 0.888003 1.081802 - 43 (T2G)--V 0.891257 0.947100 - 44 V 0.891257 0.947100 - 45 V 0.891257 0.947100 - 46 V 0.891257 0.947100 - 47 V 0.891257 0.947100 - 48 V 0.891257 0.947100 - 49 V 0.891257 0.947100 - 50 (T2G)--V 0.891257 0.947100 - 51 (T2G)--V 0.891257 0.947100 - 52 V 1.030740 1.141938 - 53 V 1.030740 1.141938 - 54 (A2U)--V 1.030740 1.141938 - 55 V 1.030740 1.141938 - 56 V 1.030740 1.141938 - 57 V 1.030740 1.141938 - 58 V 1.030740 1.141938 - 59 (A1G)--V 1.956967 5.870013 - Total kinetic energy from orbitals= 1.621254014685D+02 + 1 (A1G)--O -40.479868 56.275094 + 2 (A1G)--O -2.800605 6.842758 + 3 (T1U)--O -1.519733 5.892533 + 4 (T1U)--O -1.519733 5.892533 + 5 (T1U)--O -1.519733 5.892533 + 6 (A1G)--O -0.182101 0.267330 + 7 (T1U)--V 0.016750 0.041186 + 8 (T1U)--V 0.016750 0.041186 + 9 (T1U)--V 0.016750 0.041186 + 10 (A1G)--V 0.042883 0.083463 + 11 (T1U)--V 0.068024 0.145828 + 12 (T1U)--V 0.068024 0.145828 + 13 (T1U)--V 0.068024 0.145828 + 14 (T2G)--V 0.120213 0.137333 + 15 (T2G)--V 0.120213 0.137333 + 16 (T2G)--V 0.120213 0.137333 + 17 (EG)--V 0.120213 0.137333 + 18 (EG)--V 0.120213 0.137333 + 19 (A1G)--V 0.220652 0.513634 + 20 (T1U)--V 0.230963 0.424754 + 21 (T1U)--V 0.230963 0.424754 + 22 (T1U)--V 0.230963 0.424754 + 23 (T2G)--V 0.342563 0.394559 + 24 (T2G)--V 0.342563 0.394559 + 25 (EG)--V 0.342563 0.394559 + 26 (T2G)--V 0.342563 0.394559 + 27 (EG)--V 0.342563 0.394559 + 28 V 0.384154 0.411667 + 29 (A2U)--V 0.384154 0.411667 + 30 V 0.384154 0.411667 + 31 V 0.384154 0.411667 + 32 V 0.384154 0.411667 + 33 V 0.384154 0.411667 + 34 V 0.384154 0.411667 + 35 (T1U)--V 0.692830 1.407965 + 36 (T1U)--V 0.692830 1.407965 + 37 (T1U)--V 0.692830 1.407965 + 38 (T2G)--V 0.756998 0.928884 + 39 (T2G)--V 0.756998 0.928884 + 40 (EG)--V 0.756998 0.928884 + 41 (T2G)--V 0.756998 0.928884 + 42 (EG)--V 0.756998 0.928884 + 43 V 0.891257 0.947102 + 44 V 0.891257 0.947102 + 45 V 0.891257 0.947102 + 46 V 0.891257 0.947102 + 47 V 0.891257 0.947102 + 48 V 0.891257 0.947102 + 49 (EG)--V 0.891257 0.947102 + 50 (A1G)--V 0.891257 0.947102 + 51 (EG)--V 0.891257 0.947102 + 52 V 1.030684 1.142241 + 53 (A2U)--V 1.030684 1.142241 + 54 V 1.030684 1.142241 + 55 V 1.030684 1.142241 + 56 V 1.030684 1.142241 + 57 V 1.030684 1.142241 + 58 V 1.030684 1.142241 + 59 (A1G)--V 1.264222 3.374786 + 60 (T1U)--V 2.489152 5.507730 + 61 (T1U)--V 2.489152 5.507730 + 62 (T1U)--V 2.489152 5.507730 + 63 (T2G)--V 2.835871 4.161945 + 64 (EG)--V 2.835871 4.161945 + 65 (T2G)--V 2.835871 4.161945 + 66 (T2G)--V 2.835871 4.161945 + 67 (EG)--V 2.835871 4.161945 + 68 (A1G)--V 5.887627 12.971737 + 69 (A2U)--V 7.864978 9.455781 + 70 V 7.864978 9.455781 + 71 V 7.864978 9.455781 + 72 V 7.864978 9.455781 + 73 V 7.864978 9.455781 + 74 V 7.864978 9.455781 + 75 V 7.864978 9.455781 + 76 (T1U)--V 8.636079 16.548483 + 77 (T1U)--V 8.636079 16.548483 + 78 (T1U)--V 8.636079 16.548483 + 79 (T2G)--V 9.427624 13.364749 + 80 (T2G)--V 9.427624 13.364749 + 81 (EG)--V 9.427624 13.364749 + 82 (EG)--V 9.427624 13.364749 + 83 (T2G)--V 9.427624 13.364749 + 84 (T2G)--V 19.801278 22.534193 + 85 (T2G)--V 19.801278 22.534193 + 86 V 19.801278 22.534193 + 87 V 19.801278 22.534193 + 88 V 19.801278 22.534193 + 89 (T2G)--V 19.801278 22.534193 + 90 V 19.801278 22.534193 + 91 V 19.801278 22.534193 + 92 V 19.801278 22.534193 + 93 (A1G)--V 21.946189 46.628854 + 94 V 26.374790 32.391475 + 95 V 26.374790 32.391475 + 96 V 26.374790 32.391475 + 97 V 26.374790 32.391475 + 98 V 26.374790 32.391475 + 99 (A2U)--V 26.374790 32.391475 + 100 V 26.374790 32.391475 + 101 (EG)--V 28.473994 39.275352 + 102 (T2G)--V 28.473994 39.275352 + 103 (T2G)--V 28.473994 39.275352 + 104 (T2G)--V 28.473994 39.275352 + 105 (EG)--V 28.473994 39.275352 + 106 (T1U)--V 31.742242 58.042223 + 107 (T1U)--V 31.742242 58.042223 + 108 (T1U)--V 31.742242 58.042223 + 109 (A1G)--V 144.462312 290.198247 + Total kinetic energy from orbitals= 1.621255638775D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Na(23) 0.52734 623.85759 222.60789 208.09649 + 1 Na(23) 0.52729 623.79503 222.58557 208.07562 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR @@ -2733,19 +7337,19 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Fri Mar 29 15:02:50 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 601 at Tue Apr 9 12:34:40 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Na1(2)\LOOS\29-Mar-2019 - \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ - \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586764\MP2=-161 - .8695438\MP3=-161.8702068\PUHF=-161.8586764\PMP2-0=-161.8695438\MP4SDQ - =-161.8705652\CCSD=-161.8706299\CCSD(T)=-161.870855\RMSD=3.643e-09\PG= - OH [O(Na1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586764\MP2=-162.1552843 + \MP3=-162.158465\PUHF=-161.8586764\PMP2-0=-162.1552843\MP4SDQ=-162.158 + 9139\CCSD=-162.1588525\CCSD(T)=-162.1630212\RMSD=2.151e-09\PG=OH [O(Na + 1)]\\@ - THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN - ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. - -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 - Job cpu time: 0 days 0 hours 3 minutes 21.3 seconds. - File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Fri Mar 29 15:02:51 2019. + ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ + YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... + TOM LEHRER - (THE 3 IS SILENT) + Job cpu time: 0 days 0 hours 8 minutes 33.6 seconds. + File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 12:34:41 2019. diff --git a/G09/Mixed_core/Atoms/vtz/Be.out b/G09/Mixed_core/Atoms/vtz/Be.out index df90e6b..a605813 100644 --- a/G09/Mixed_core/Atoms/vtz/Be.out +++ b/G09/Mixed_core/Atoms/vtz/Be.out @@ -2,8 +2,8 @@ Input=Be.inp Output=Be.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2379.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2380. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35624.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35625. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 12:45:51 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:13:00 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= 5.2880000 NMagM= -1.1779000 AtZNuc= 4.0000000 - Leave Link 101 at Wed Mar 27 12:45:51 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,61 @@ --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 6.8630000000D+03 Coefficients= 2.3600000000D-04 + Exponent= 1.0300000000D+03 Coefficients= 1.8260000000D-03 + Exponent= 2.3470000000D+02 Coefficients= 9.4520000000D-03 + Exponent= 6.6560000000D+01 Coefficients= 3.7957000000D-02 + Exponent= 2.1690000000D+01 Coefficients= 1.1996500000D-01 + Exponent= 7.7340000000D+00 Coefficients= 2.8216200000D-01 + Exponent= 2.9160000000D+00 Coefficients= 4.2740400000D-01 + Exponent= 1.1300000000D+00 Coefficients= 2.6627800000D-01 + Exponent= 1.1010000000D-01 Coefficients= -7.2750000000D-03 + S 9 1.00 + Exponent= 6.8630000000D+03 Coefficients= -4.3000000000D-05 + Exponent= 1.0300000000D+03 Coefficients= -3.3300000000D-04 + Exponent= 2.3470000000D+02 Coefficients= -1.7360000000D-03 + Exponent= 6.6560000000D+01 Coefficients= -7.0120000000D-03 + Exponent= 2.1690000000D+01 Coefficients= -2.3126000000D-02 + Exponent= 7.7340000000D+00 Coefficients= -5.8138000000D-02 + Exponent= 2.9160000000D+00 Coefficients= -1.1455600000D-01 + Exponent= 1.1300000000D+00 Coefficients= -1.3590800000D-01 + Exponent= 1.1010000000D-01 Coefficients= 5.7744100000D-01 + S 1 1.00 + Exponent= 2.5770000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.4090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.6040000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.6170000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 7.4360000000D+00 Coefficients= 1.0736000000D-02 + Exponent= 1.5770000000D+00 Coefficients= 6.2854000000D-02 + Exponent= 4.3520000000D-01 Coefficients= 2.4818000000D-01 + P 1 1.00 + Exponent= 1.4380000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.9940000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.4497000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.7870000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.4800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8030000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.1830000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.2500000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 3 primitive shells out of 28 were deleted. + Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6863000000D+04 0.2378487177D-03 @@ -162,37 +212,47 @@ 0.2577000000D+00 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4409000000D-01 0.1000000000D+01 - Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4604000000D+01 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1617000000D+01 0.1000000000D+01 + Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.7436000000D+01 0.3654877802D-01 0.1577000000D+01 0.2139751205D+00 0.4352000000D+00 0.8448841030D+00 - Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1438000000D+00 0.1000000000D+01 - Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.4994000000D-01 0.1000000000D+01 - Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1449700000D+02 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3787000000D+01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.3480000000D+00 0.1000000000D+01 - Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.1803000000D+00 0.1000000000D+01 - Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.9183000000D+01 0.1000000000D+01 + Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.3250000000D+00 0.1000000000D+01 - There are 10 symmetry adapted cartesian basis functions of AG symmetry. - There are 2 symmetry adapted cartesian basis functions of B1G symmetry. - There are 2 symmetry adapted cartesian basis functions of B2G symmetry. - There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. - There are 6 symmetry adapted cartesian basis functions of B1U symmetry. - There are 6 symmetry adapted cartesian basis functions of B2U symmetry. - There are 6 symmetry adapted cartesian basis functions of B3U symmetry. - There are 8 symmetry adapted basis functions of AG symmetry. - There are 2 symmetry adapted basis functions of B1G symmetry. - There are 2 symmetry adapted basis functions of B2G symmetry. - There are 2 symmetry adapted basis functions of B3G symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. - There are 5 symmetry adapted basis functions of B1U symmetry. - There are 5 symmetry adapted basis functions of B2U symmetry. - There are 5 symmetry adapted basis functions of B3U symmetry. - 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 43 basis functions, 68 primitive gaussians, 49 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -202,17 +262,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 30 RedAO= T EigKep= 1.22D-01 NBF= 8 2 2 2 1 5 5 5 - NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 - Leave Link 302 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 43 RedAO= T EigKep= 3.91D-02 NBF= 12 3 3 3 1 7 7 7 + NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7 + Leave Link 302 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -223,23 +283,24 @@ 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= -14.5149186302404 + Harris En= -14.5158443581104 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A2U) - (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) - (EG) (EG) (A1G) + (T2G) (T2G) (EG) (T2G) (A1G) (T1U) (T1U) (T1U) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) + (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) + (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 1-A1G. - Leave Link 401 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:13:02 2019, MaxMem= 33554432 cpu: 0.2 (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=2088762. - IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 - LenX= 33498006 LenY= 33496340 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2437568. + IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120 + LenX= 33401120 LenY= 33398278 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. @@ -247,88 +308,101 @@ 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -14.5679357859955 - DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -14.5679357859955 IErMin= 1 ErrMin= 3.53D-02 - ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 - IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 + E= -14.5669603222310 + DIIS: error= 4.65D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5669603222310 IErMin= 1 ErrMin= 4.65D-02 + ErrMax= 4.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02 + IDIUse=3 WtCom= 5.35D-01 WtEn= 4.65D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.375 Goal= None Shift= 0.000 GapD= 0.375 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=3.33D-03 MaxDP=4.34D-02 OVMax= 1.63D-02 + RMSDP=1.71D-03 MaxDP=3.73D-02 OVMax= 1.90D-02 Cycle 2 Pass 1 IDiag 1: - E= -14.5702828285904 Delta-E= -0.002347042595 Rises=F Damp=T - DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -14.5702828285904 IErMin= 2 ErrMin= 1.90D-02 - ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 1.23D-02 - IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 - Coeff-Com: -0.115D+01 0.215D+01 + E= -14.5697765076554 Delta-E= -0.002816185424 Rises=F Damp=T + DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5697765076554 IErMin= 2 ErrMin= 2.50D-02 + ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 1.95D-02 + IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 + Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.930D+00 0.193D+01 + Coeff: -0.856D+00 0.186D+01 Gap= 0.359 Goal= None Shift= 0.000 - RMSDP=2.05D-03 MaxDP=3.27D-02 DE=-2.35D-03 OVMax= 3.88D-03 + RMSDP=1.17D-03 MaxDP=3.17D-02 DE=-2.82D-03 OVMax= 4.42D-03 Cycle 3 Pass 1 IDiag 1: - E= -14.5728708870449 Delta-E= -0.002588058454 Rises=F Damp=F - DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -14.5728708870449 IErMin= 3 ErrMin= 4.32D-04 - ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.52D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 - Coeff-Com: 0.353D+00-0.681D+00 0.133D+01 + E= -14.5728688684364 Delta-E= -0.003092360781 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5728688684364 IErMin= 3 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 5.58D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 + Coeff-Com: 0.242D+00-0.476D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.352D+00-0.678D+00 0.133D+01 + Coeff: 0.241D+00-0.474D+00 0.123D+01 Gap= 0.359 Goal= None Shift= 0.000 - RMSDP=1.51D-04 MaxDP=3.48D-03 DE=-2.59D-03 OVMax= 1.47D-03 + RMSDP=1.70D-04 MaxDP=5.89D-03 DE=-3.09D-03 OVMax= 1.95D-03 Cycle 4 Pass 1 IDiag 1: - E= -14.5728734509505 Delta-E= -0.000002563906 Rises=F Damp=F - DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -14.5728734509505 IErMin= 4 ErrMin= 2.74D-05 - ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.32D-06 + E= -14.5728733616798 Delta-E= -0.000004493243 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5728733616798 IErMin= 4 ErrMin= 4.33D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.739D-01 0.143D+00-0.318D+00 0.125D+01 - Coeff: -0.739D-01 0.143D+00-0.318D+00 0.125D+01 + Coeff-Com: -0.726D-01 0.144D+00-0.418D+00 0.135D+01 + Coeff: -0.726D-01 0.144D+00-0.418D+00 0.135D+01 Gap= 0.359 Goal= None Shift= 0.000 - RMSDP=1.09D-05 MaxDP=2.04D-04 DE=-2.56D-06 OVMax= 1.49D-04 + RMSDP=3.50D-05 MaxDP=1.19D-03 DE=-4.49D-06 OVMax= 4.12D-04 Cycle 5 Pass 1 IDiag 1: - E= -14.5728734682358 Delta-E= -0.000000017285 Rises=F Damp=F - DIIS: error= 8.32D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -14.5728734682358 IErMin= 5 ErrMin= 8.32D-07 - ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 3.33D-09 + E= -14.5728734829323 Delta-E= -0.000000121253 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5728734829323 IErMin= 5 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.583D-02-0.113D-01 0.262D-01-0.135D+00 0.111D+01 - Coeff: 0.583D-02-0.113D-01 0.262D-01-0.135D+00 0.111D+01 + Coeff-Com: 0.658D-02-0.130D-01 0.375D-01-0.146D+00 0.111D+01 + Coeff: 0.658D-02-0.130D-01 0.375D-01-0.146D+00 0.111D+01 Gap= 0.359 Goal= None Shift= 0.000 - RMSDP=3.33D-07 MaxDP=5.14D-06 DE=-1.73D-08 OVMax= 5.16D-06 + RMSDP=1.02D-06 MaxDP=3.19D-05 DE=-1.21D-07 OVMax= 1.60D-05 Cycle 6 Pass 1 IDiag 1: - E= -14.5728734682568 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 2.68D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -14.5728734682568 IErMin= 6 ErrMin= 2.68D-08 - ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-15 BMatP= 5.72D-12 + E= -14.5728734831151 Delta-E= -0.000000000183 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5728734831151 IErMin= 6 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 3.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.266D-05-0.404D-05 0.102D-04-0.613D-04 0.758D-02 0.992D+00 - Coeff: 0.266D-05-0.404D-05 0.102D-04-0.613D-04 0.758D-02 0.992D+00 + Coeff-Com: -0.500D-03 0.991D-03-0.285D-02 0.130D-01-0.172D+00 0.116D+01 + Coeff: -0.500D-03 0.991D-03-0.285D-02 0.130D-01-0.172D+00 0.116D+01 Gap= 0.359 Goal= None Shift= 0.000 - RMSDP=4.05D-09 MaxDP=7.09D-08 DE=-2.10D-11 OVMax= 4.93D-08 + RMSDP=3.35D-08 MaxDP=6.03D-07 DE=-1.83D-10 OVMax= 8.40D-07 - SCF Done: E(ROHF) = -14.5728734683 A.U. after 6 cycles - NFock= 6 Conv=0.41D-08 -V/T= 2.0000 + Cycle 7 Pass 1 IDiag 1: + E= -14.5728734831158 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.09D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5728734831158 IErMin= 7 ErrMin= 4.09D-09 + ErrMax= 4.09D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-16 BMatP= 2.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D-05-0.105D-04 0.238D-04-0.222D-03 0.633D-02-0.647D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.529D-05-0.105D-04 0.238D-04-0.222D-03 0.633D-02-0.647D-01 + Coeff: 0.106D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=6.70D-10 MaxDP=1.21D-08 DE=-7.03D-13 OVMax= 1.51D-08 + + SCF Done: E(ROHF) = -14.5728734831 A.U. after 7 cycles + NFock= 7 Conv=0.67D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.457287657656D+01 PE=-3.363498269855D+01 EE= 4.489232653736D+00 + KE= 1.457272207291D+01 PE=-3.363481245058D+01 EE= 4.489216894556D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 12:45:53 2019, MaxMem= 33554432 cpu: 0.4 + Leave Link 502 at Tue Apr 9 11:13:02 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -340,19 +414,19 @@ 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 - Range of M.O.s used for correlation: 1 30 - NBasis= 30 NAE= 2 NBE= 2 NFC= 0 NFV= 0 - NROrb= 30 NOA= 2 NOB= 2 NVA= 28 NVB= 28 - Singles contribution to E2= -0.2748056106D-19 - Leave Link 801 at Wed Mar 27 12:45:53 2019, MaxMem= 33554432 cpu: 0.3 + Range of M.O.s used for correlation: 1 43 + NBasis= 43 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 43 NOA= 2 NOB= 2 NVA= 41 NVB= 41 + Singles contribution to E2= -0.1262031401D-19 + Leave Link 801 at Tue Apr 9 11:13:03 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33316963 - LASXX= 3317 LTotXX= 3317 LenRXX= 3317 - LTotAB= 3901 MaxLAS= 37800 LenRXY= 37800 - NonZer= 42840 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 762013 + ModeAB= 2 MOrb= 2 LenV= 33296396 + LASXX= 10264 LTotXX= 10264 LenRXX= 10264 + LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350 + NonZer= 114380 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 836510 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -361,11 +435,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33316963 - LASXX= 3317 LTotXX= 3317 LenRXX= 3317 - LTotAB= 3324 MaxLAS= 37800 LenRXY= 37800 - NonZer= 42840 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 762013 + ModeAB= 2 MOrb= 2 LenV= 33296396 + LASXX= 10264 LTotXX= 10264 LenRXX= 10264 + LTotAB= 10320 MaxLAS= 105350 LenRXY= 105350 + NonZer= 114380 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 836510 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -375,24 +449,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2819255541D-04 E2= -0.1748186111D-03 - alpha-beta T2 = 0.2911296347D-01 E2= -0.3321189302D-01 - beta-beta T2 = 0.2819255541D-04 E2= -0.1748186111D-03 - ANorm= 0.1014479841D+01 - E2 = -0.3356153024D-01 EUMP2 = -0.14606434998498D+02 + alpha-alpha T2 = 0.5805537826D-04 E2= -0.6004104450D-03 + alpha-beta T2 = 0.3024718138D-01 E2= -0.6814986571D-01 + beta-beta T2 = 0.5805537826D-04 E2= -0.6004104450D-03 + ANorm= 0.1015068122D+01 + E2 = -0.6935068660D-01 EUMP2 = -0.14642224169719D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14572873468D+02 E(PMP2)= -0.14606434998D+02 - Leave Link 804 at Wed Mar 27 12:45:54 2019, MaxMem= 33554432 cpu: 0.6 + E(PUHF)= -0.14572873483D+02 E(PMP2)= -0.14642224170D+02 + Leave Link 804 at Tue Apr 9 11:13:03 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2054083. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2396236. 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -403,125 +477,109 @@ NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - MP4(R+Q)= 0.98365198D-02 + MP4(R+Q)= 0.12612353D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 6.0728427D-03 conv= 1.00D-05. - RLE energy= -0.0327187418 - E3= -0.89720223D-02 EROMP3= -0.14615407021D+02 - E4(SDQ)= -0.41087284D-02 ROMP4(SDQ)= -0.14619515749D+02 + Norm of the A-vectors is 6.9525230D-03 conv= 1.00D-05. + RLE energy= -0.0683459343 + E3= -0.11592829D-01 EROMP3= -0.14653816999D+02 + E4(SDQ)= -0.42148635D-02 ROMP4(SDQ)= -0.14658031863D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.32697033E-01 E(Corr)= -14.605570501 - NORM(A)= 0.10135636D+01 + DE(Corr)= -0.68331163E-01 E(Corr)= -14.641204647 + NORM(A)= 0.10140457D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.8051046D-02 conv= 1.00D-05. - RLE energy= -0.0332513155 - DE(Corr)= -0.41388612E-01 E(CORR)= -14.614262081 Delta=-8.69D-03 - NORM(A)= 0.10142050D+01 + Norm of the A-vectors is 8.0477338D-02 conv= 1.00D-05. + RLE energy= -0.0694396081 + DE(Corr)= -0.79612088E-01 E(CORR)= -14.652485572 Delta=-1.13D-02 + NORM(A)= 0.10150527D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.5843640D-02 conv= 1.00D-05. - RLE energy= -0.6015293901 - DE(Corr)= -0.41650687E-01 E(CORR)= -14.614524155 Delta=-2.62D-04 - NORM(A)= 0.57448079D+01 + Norm of the A-vectors is 7.6745761D-02 conv= 1.00D-05. + RLE energy= -0.0780760623 + DE(Corr)= -0.80043910E-01 E(CORR)= -14.652917393 Delta=-4.32D-04 + NORM(A)= 0.10269417D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 6.3384192D+00 conv= 1.00D-05. - RLE energy= -0.0270056575 - DE(Corr)= 0.86933014E-01 E(CORR)= -14.485940455 Delta= 1.29D-01 - NORM(A)= 0.10078605D+01 + Norm of the A-vectors is 4.3924748D-02 conv= 1.00D-05. + RLE energy= -0.1026360165 + DE(Corr)= -0.84022811E-01 E(CORR)= -14.656896294 Delta=-3.98D-03 + NORM(A)= 0.10866201D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.0169269D-01 conv= 1.00D-05. - RLE energy= -0.0421047672 - DE(Corr)= -0.38184712E-01 E(CORR)= -14.611058181 Delta=-1.25D-01 - NORM(A)= 0.10287404D+01 + Norm of the A-vectors is 5.7588917D-02 conv= 1.00D-05. + RLE energy= -0.0931583801 + DE(Corr)= -0.94860691E-01 E(CORR)= -14.667734174 Delta=-1.08D-02 + NORM(A)= 0.10590194D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.8343525D-02 conv= 1.00D-05. - RLE energy= -0.0455847751 - DE(Corr)= -0.46381129E-01 E(CORR)= -14.619254598 Delta=-8.20D-03 - NORM(A)= 0.10362652D+01 + Norm of the A-vectors is 1.6723885D-02 conv= 1.00D-05. + RLE energy= -0.0887500788 + DE(Corr)= -0.90784134E-01 E(CORR)= -14.663657617 Delta= 4.08D-03 + NORM(A)= 0.10484378D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.3240751D-02 conv= 1.00D-05. - RLE energy= -0.0568800773 - DE(Corr)= -0.48163137E-01 E(CORR)= -14.621036605 Delta=-1.78D-03 - NORM(A)= 0.10681133D+01 + Norm of the A-vectors is 1.3157648D-03 conv= 1.00D-05. + RLE energy= -0.0892575264 + DE(Corr)= -0.88887283E-01 E(CORR)= -14.661760767 Delta= 1.90D-03 + NORM(A)= 0.10498863D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.8997958D-02 conv= 1.00D-05. - RLE energy= -0.0511311981 - DE(Corr)= -0.53657202E-01 E(CORR)= -14.626530670 Delta=-5.49D-03 - NORM(A)= 0.10505754D+01 + Norm of the A-vectors is 1.0857765D-03 conv= 1.00D-05. + RLE energy= -0.0890352259 + DE(Corr)= -0.89142947E-01 E(CORR)= -14.662016430 Delta=-2.56D-04 + NORM(A)= 0.10492508D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.0294013D-03 conv= 1.00D-05. - RLE energy= -0.0506928934 - DE(Corr)= -0.50900162E-01 E(CORR)= -14.623773630 Delta= 2.76D-03 - NORM(A)= 0.10493715D+01 + Norm of the A-vectors is 4.2510910D-05 conv= 1.00D-05. + RLE energy= -0.0890264838 + DE(Corr)= -0.89030829E-01 E(CORR)= -14.661904313 Delta= 1.12D-04 + NORM(A)= 0.10492258D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 4.2080186D-05 conv= 1.00D-05. - RLE energy= -0.0506865723 - DE(Corr)= -0.50689482E-01 E(CORR)= -14.623562951 Delta= 2.11D-04 - NORM(A)= 0.10493519D+01 + Norm of the A-vectors is 2.7101125D-06 conv= 1.00D-05. + RLE energy= -0.0890262917 + DE(Corr)= -0.89026378E-01 E(CORR)= -14.661899861 Delta= 4.45D-06 + NORM(A)= 0.10492254D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 5.6677799D-06 conv= 1.00D-05. - RLE energy= -0.0506853170 - DE(Corr)= -0.50685998E-01 E(CORR)= -14.623559467 Delta= 3.48D-06 - NORM(A)= 0.10493484D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 10 - NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 7.7518361D-07 conv= 1.00D-05. - RLE energy= -0.0506854454 - DE(Corr)= -0.50685386E-01 E(CORR)= -14.623558854 Delta= 6.13D-07 - NORM(A)= 0.10493487D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 10 - NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.0606915D-07 conv= 1.00D-05. - RLE energy= -0.0506854559 - DE(Corr)= -0.50685450E-01 E(CORR)= -14.623558918 Delta=-6.44D-08 - NORM(A)= 0.10493488D+01 - CI/CC converged in 13 iterations to DelEn=-6.44D-08 Conv= 1.00D-07 ErrA1= 1.06D-07 Conv= 1.00D-05 + Norm of the A-vectors is 6.4121686D-07 conv= 1.00D-05. + RLE energy= -0.0890263064 + DE(Corr)= -0.89026301E-01 E(CORR)= -14.661899784 Delta= 7.69D-08 + NORM(A)= 0.10492255D+01 + CI/CC converged in 11 iterations to DelEn= 7.69D-08 Conv= 1.00D-07 ErrA1= 6.41D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value - ABAB 2 2 3 3 -0.127627D+00 - ABAB 2 2 4 4 -0.127627D+00 - ABAB 2 2 5 5 -0.127627D+00 - Largest amplitude= 1.28D-01 - Time for triples= 3.02 seconds. - T4(CCSD)= -0.23458301D-03 - T5(CCSD)= 0.33631648D-05 - CCSD(T)= -0.14623790138D+02 + ABAB 2 2 3 3 -0.125908D+00 + ABAB 2 2 4 4 -0.125908D+00 + ABAB 2 2 5 5 -0.125908D+00 + Largest amplitude= 1.26D-01 + Time for triples= 2.17 seconds. + T4(CCSD)= -0.45300792D-03 + T5(CCSD)= 0.12534463D-04 + CCSD(T)= -0.14662340258D+02 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 12:46:05 2019, MaxMem= 33554432 cpu: 5.2 + Leave Link 913 at Tue Apr 9 11:13:27 2019, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -533,585 +591,1133 @@ Orbital symmetries: Occupied (A1G) (A1G) - Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (?A) (?A) - (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) - (EG) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) + (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (T2G) (EG) + (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) + (EG) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) The electronic state is 1-A1G. - Alpha occ. eigenvalues -- -4.73257 -0.30925 - Alpha virt. eigenvalues -- 0.04995 0.04995 0.04995 0.18569 0.25295 - Alpha virt. eigenvalues -- 0.25295 0.25295 0.47252 0.47252 0.47252 - Alpha virt. eigenvalues -- 0.47252 0.47252 1.00107 1.00107 1.00107 - Alpha virt. eigenvalues -- 1.30176 1.30176 1.30176 1.30176 1.30176 - Alpha virt. eigenvalues -- 1.30176 1.30176 1.38191 1.38191 1.38191 - Alpha virt. eigenvalues -- 1.38191 1.38191 1.46548 + Alpha occ. eigenvalues -- -4.73257 -0.30926 + Alpha virt. eigenvalues -- 0.04993 0.04993 0.04993 0.14550 0.25168 + Alpha virt. eigenvalues -- 0.25168 0.25168 0.47251 0.47251 0.47251 + Alpha virt. eigenvalues -- 0.47251 0.47251 0.80884 0.97067 0.97067 + Alpha virt. eigenvalues -- 0.97067 1.30176 1.30176 1.30176 1.30176 + Alpha virt. eigenvalues -- 1.30176 1.30176 1.30176 1.38162 1.38162 + Alpha virt. eigenvalues -- 1.38162 1.38162 1.38162 5.57126 6.73821 + Alpha virt. eigenvalues -- 6.73821 6.73821 26.91154 26.91154 26.91154 + Alpha virt. eigenvalues -- 26.91154 26.91154 32.12574 35.86459 35.86459 + Alpha virt. eigenvalues -- 35.86459 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -4.73257 -0.30925 0.04995 0.04995 0.04995 - 1 1 Be 1S 0.99223 -0.18095 0.00000 0.00000 0.00000 - 2 2S -0.00684 0.54322 0.00000 0.00000 0.00000 - 3 3S 0.01819 0.22802 0.00000 0.00000 0.00000 - 4 4S 0.00190 0.31787 0.00000 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.17229 - 6 5PY 0.00000 0.00000 0.00000 0.17229 0.00000 - 7 5PZ 0.00000 0.00000 0.17229 0.00000 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12998 - 9 6PY 0.00000 0.00000 0.00000 0.12998 0.00000 - 10 6PZ 0.00000 0.00000 0.12998 0.00000 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 0.83392 - 12 7PY 0.00000 0.00000 0.00000 0.83392 0.00000 - 13 7PZ 0.00000 0.00000 0.83392 0.00000 0.00000 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -4.73257 -0.30926 0.04993 0.04993 0.04993 + 1 1 Be 1S 0.99220 -0.18098 0.00000 0.00000 0.00000 + 2 2S -0.00684 0.54302 0.00000 0.00000 0.00000 + 3 3S 0.01819 0.22817 0.00000 0.00000 0.00000 + 4 4S 0.00190 0.31798 0.00000 0.00000 0.00000 + 5 5S 0.00003 0.00007 0.00000 0.00000 0.00000 + 6 6S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.17483 + 8 7PY 0.00000 0.00000 0.17483 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.17483 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.12670 + 11 8PY 0.00000 0.00000 0.12670 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.12670 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.83576 + 14 9PY 0.00000 0.00000 0.83576 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.83576 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00040 + 17 10PY 0.00000 0.00000 0.00040 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00040 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00239 + 20 11PY 0.00000 0.00000 -0.00239 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00239 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 - (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V - Eigenvalues -- 0.18569 0.25295 0.25295 0.25295 0.47252 - 1 1 Be 1S 0.01611 0.00000 0.00000 0.00000 0.00000 - 2 2S -1.31022 0.00000 0.00000 0.00000 0.00000 - 3 3S -0.40822 0.00000 0.00000 0.00000 0.00000 - 4 4S 1.78877 0.00000 0.00000 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.19729 0.00000 - 6 5PY 0.00000 0.19729 0.00000 0.00000 0.00000 - 7 5PZ 0.00000 0.00000 0.19729 0.00000 0.00000 - 8 6PX 0.00000 0.00000 0.00000 1.19982 0.00000 - 9 6PY 0.00000 1.19982 0.00000 0.00000 0.00000 - 10 6PZ 0.00000 0.00000 1.19982 0.00000 0.00000 - 11 7PX 0.00000 0.00000 0.00000 -1.12876 0.00000 - 12 7PY 0.00000 -1.12876 0.00000 0.00000 0.00000 - 13 7PZ 0.00000 0.00000 -1.12876 0.00000 0.00000 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.34390 - 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.26704 - 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 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0.18340 0.00000 + 4 4S 0.57273 0.28637 0.28637 0.00000 + 5 5S 0.00005 0.00002 0.00002 0.00000 + 6 6S -0.00001 -0.00001 -0.00001 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Be 4.000000 @@ -1125,12 +1731,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 0.000000 - Electronic spatial extent (au): = 17.3107 + Electronic spatial extent (au): = 17.3114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -7.7612 YY= -7.7612 ZZ= -7.7612 + XX= -7.7615 YY= -7.7615 ZZ= -7.7615 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -1140,52 +1746,65 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -20.3056 YYYY= -20.3056 ZZZZ= -20.3056 XXXY= 0.0000 + XXXX= -20.3088 YYYY= -20.3088 ZZZZ= -20.3088 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -6.7685 XXZZ= -6.7685 YYZZ= -6.7685 + ZZZY= 0.0000 XXYY= -6.7696 XXZZ= -6.7696 YYZZ= -6.7696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-3.363498260405D+01 KE= 1.457287657656D+01 - Symmetry AG KE= 1.457287657656D+01 - Symmetry B1G KE= 3.790514439521D-62 - Symmetry B2G KE= 4.253206585428D-62 - Symmetry B3G KE= 3.254004936422D-62 + N-N= 0.000000000000D+00 E-N=-3.363481247802D+01 KE= 1.457272207291D+01 + Symmetry AG KE= 1.457272207291D+01 + Symmetry B1G KE= 7.016734143487D-61 + Symmetry B2G KE= 7.642398734340D-61 + Symmetry B3G KE= 5.424374787915D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -4.732566 6.785265 - 2 (A1G)--O -0.309254 0.501173 - 3 (T1U)--V 0.049954 0.196525 - 4 (T1U)--V 0.049954 0.196525 - 5 (T1U)--V 0.049954 0.196525 - 6 (A1G)--V 0.185687 0.408587 - 7 (T1U)--V 0.252952 0.512755 - 8 (T1U)--V 0.252952 0.512755 - 9 (T1U)--V 0.252952 0.512755 - 10 (T2G)--V 0.472522 0.555507 - 11 (T2G)--V 0.472522 0.555507 - 12 (T2G)--V 0.472522 0.555507 - 13 (EG)--V 0.472522 0.555507 - 14 (EG)--V 0.472522 0.555507 - 15 (T1U)--V 1.001073 1.949831 - 16 (T1U)--V 1.001073 1.949831 - 17 (T1U)--V 1.001073 1.949831 - 18 V 1.301762 1.462500 - 19 V 1.301762 1.462500 - 20 (A2U)--V 1.301762 1.462500 - 21 V 1.301762 1.462500 - 22 V 1.301762 1.462500 - 23 V 1.301762 1.462500 - 24 V 1.301762 1.462500 - 25 (T2G)--V 1.381914 1.707355 - 26 (T2G)--V 1.381914 1.707355 - 27 (EG)--V 1.381914 1.707355 - 28 (T2G)--V 1.381914 1.707355 - 29 (EG)--V 1.381914 1.707355 - 30 (A1G)--V 1.465482 4.634541 - Total kinetic energy from orbitals= 1.457287657656D+01 + 1 (A1G)--O -4.732573 6.785207 + 2 (A1G)--O -0.309255 0.501154 + 3 (T1U)--V 0.049929 0.195968 + 4 (T1U)--V 0.049929 0.195968 + 5 (T1U)--V 0.049929 0.195968 + 6 (A1G)--V 0.145497 0.310576 + 7 (T1U)--V 0.251683 0.513693 + 8 (T1U)--V 0.251683 0.513693 + 9 (T1U)--V 0.251683 0.513693 + 10 (EG)--V 0.472507 0.555515 + 11 (T2G)--V 0.472507 0.555515 + 12 (T2G)--V 0.472507 0.555515 + 13 (T2G)--V 0.472507 0.555515 + 14 (EG)--V 0.472507 0.555515 + 15 (A1G)--V 0.808839 1.784262 + 16 (T1U)--V 0.970674 1.769475 + 17 (T1U)--V 0.970674 1.769475 + 18 (T1U)--V 0.970674 1.769475 + 19 V 1.301760 1.462500 + 20 V 1.301760 1.462500 + 21 V 1.301760 1.462500 + 22 V 1.301760 1.462500 + 23 V 1.301760 1.462500 + 24 V 1.301760 1.462500 + 25 (A2U)--V 1.301760 1.462500 + 26 (T2G)--V 1.381621 1.707979 + 27 (EG)--V 1.381621 1.707979 + 28 (T2G)--V 1.381621 1.707979 + 29 (T2G)--V 1.381621 1.707979 + 30 (EG)--V 1.381621 1.707979 + 31 (A1G)--V 5.571259 10.915803 + 32 (T1U)--V 6.738205 10.362917 + 33 (T1U)--V 6.738205 10.362917 + 34 (T1U)--V 6.738205 10.362917 + 35 (T2G)--V 26.911541 32.193135 + 36 (EG)--V 26.911541 32.193135 + 37 (T2G)--V 26.911541 32.193135 + 38 (T2G)--V 26.911541 32.193135 + 39 (EG)--V 26.911541 32.193135 + 40 (A1G)--V 32.125738 54.615891 + 41 (T1U)--V 35.864587 45.922680 + 42 (T1U)--V 35.864587 45.922680 + 43 (T1U)--V 35.864587 45.922680 + Total kinetic energy from orbitals= 1.457272207291D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.00000 0.00000 0.00000 0.00000 @@ -1215,19 +1834,17 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 12:46:05 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Be1\LOOS\27-Mar-2019\0\ - \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, - 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5728735\MP2=-14.6064 - 35\MP3=-14.615407\PUHF=-14.5728735\PMP2-0=-14.606435\MP4SDQ=-14.619515 - 7\CCSD=-14.6235589\CCSD(T)=-14.6237901\RMSD=4.052e-09\PG=OH [O(Be1)]\\ - @ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve + rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5728735\MP2=-14.6422242\MP3= + -14.653817\PUHF=-14.5728735\PMP2-0=-14.6422242\MP4SDQ=-14.6580319\CCSD + =-14.6618998\CCSD(T)=-14.6623403\RMSD=6.698e-10\PG=OH [O(Be1)]\\@ - ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. - - -- BYRON - Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. + IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU + ARE ALL WET. -- SNOOPY + Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 12:46:05 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:13:28 2019. diff --git a/G09/Mixed_core/Atoms/vtz/Li.out b/G09/Mixed_core/Atoms/vtz/Li.out index f71d4b5..05ea267 100644 --- a/G09/Mixed_core/Atoms/vtz/Li.out +++ b/G09/Mixed_core/Atoms/vtz/Li.out @@ -2,8 +2,8 @@ Input=Li.inp Output=Li.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2406.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2407. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35636.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35637. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 12:50:46 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:13:28 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 - Leave Link 101 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,61 @@ --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 + Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 + Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 + Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 + Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 + Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 + Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 + Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 + Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 + Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 + Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 + Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 + Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 + Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 + Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 + Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 + Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 + S 1 1.00 + Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 + Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 + Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 + P 1 1.00 + Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 3 primitive shells out of 28 were deleted. + Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.5988000000D+04 0.1746665620D-03 @@ -162,37 +212,47 @@ 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2832000000D-01 0.1000000000D+01 - Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1974000000D+01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.6830000000D+00 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 - Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.5578000000D-01 0.1000000000D+01 - Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.2050000000D-01 0.1000000000D+01 - Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.7320000000D+01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1875000000D+01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1874000000D+00 0.1000000000D+01 - Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.8010000000D-01 0.1000000000D+01 - Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.4912000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1829000000D+00 0.1000000000D+01 - There are 10 symmetry adapted cartesian basis functions of AG symmetry. - There are 2 symmetry adapted cartesian basis functions of B1G symmetry. - There are 2 symmetry adapted cartesian basis functions of B2G symmetry. - There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. - There are 6 symmetry adapted cartesian basis functions of B1U symmetry. - There are 6 symmetry adapted cartesian basis functions of B2U symmetry. - There are 6 symmetry adapted cartesian basis functions of B3U symmetry. - There are 8 symmetry adapted basis functions of AG symmetry. - There are 2 symmetry adapted basis functions of B1G symmetry. - There are 2 symmetry adapted basis functions of B2G symmetry. - There are 2 symmetry adapted basis functions of B3G symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. - There are 5 symmetry adapted basis functions of B1U symmetry. - There are 5 symmetry adapted basis functions of B2U symmetry. - There are 5 symmetry adapted basis functions of B3U symmetry. - 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 43 basis functions, 68 primitive gaussians, 49 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -202,17 +262,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 30 RedAO= T EigKep= 2.56D-01 NBF= 8 2 2 2 1 5 5 5 - NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 - Leave Link 302 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 43 RedAO= T EigKep= 3.99D-03 NBF= 12 3 3 3 1 7 7 7 + NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7 + Leave Link 302 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 12:50:47 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -223,23 +283,25 @@ 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= -7.38789923404673 + Harris En= -7.38862826047932 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) - (T1U) (T1U) (T1U) (A1G) + (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) + (T1U) The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Wed Mar 27 12:50:47 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:13:29 2019, MaxMem= 33554432 cpu: 0.1 (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=2088762. - IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 - LenX= 33498006 LenY= 33496340 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2437568. + IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120 + LenX= 33401120 LenY= 33398278 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. @@ -247,117 +309,115 @@ 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -7.42940326170044 - DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -7.42940326170044 IErMin= 1 ErrMin= 2.89D-02 - ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03 - IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + E= -7.42859559197965 + DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42859559197965 IErMin= 1 ErrMin= 3.75D-02 + ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 6.36D-03 + IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=1.98D-03 MaxDP=3.58D-02 OVMax= 1.31D-02 + RMSDP=2.71D-03 MaxDP=5.58D-02 OVMax= 2.10D-02 Cycle 2 Pass 1 IDiag 1: - E= -7.43096208565792 Delta-E= -0.001558823957 Rises=F Damp=T - DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -7.43096208565792 IErMin= 2 ErrMin= 1.57D-02 - ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 5.58D-03 - IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 - Coeff-Com: -0.112D+01 0.212D+01 + E= -7.43050900340428 Delta-E= -0.001913411425 Rises=F Damp=T + DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43050900340428 IErMin= 2 ErrMin= 2.04D-02 + ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 6.36D-03 + IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 + Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.943D+00 0.194D+01 + Coeff: -0.938D+00 0.194D+01 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=8.57D-04 MaxDP=1.92D-02 DE=-1.56D-03 OVMax= 1.08D-02 + RMSDP=1.85D-03 MaxDP=3.92D-02 DE=-1.91D-03 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: - E= -7.43266162017234 Delta-E= -0.001699534514 Rises=F Damp=F - DIIS: error= 7.71D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -7.43266162017234 IErMin= 3 ErrMin= 7.71D-04 - ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.56D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 - Coeff-Com: -0.459D+00 0.852D+00 0.607D+00 + E= -7.43266025712151 Delta-E= -0.002151253717 Rises=F Damp=F + DIIS: error= 9.78D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266025712151 IErMin= 3 ErrMin= 9.78D-04 + ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.89D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 + Coeff-Com: -0.106D+00 0.161D+00 0.945D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.456D+00 0.846D+00 0.610D+00 + Coeff: -0.105D+00 0.159D+00 0.945D+00 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=3.44D-04 MaxDP=1.03D-02 DE=-1.70D-03 OVMax= 4.51D-03 + RMSDP=5.67D-04 MaxDP=1.96D-02 DE=-2.15D-03 OVMax= 7.77D-03 Cycle 4 Pass 1 IDiag 1: - E= -7.43267474000881 Delta-E= -0.000013119836 Rises=F Damp=F - DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -7.43267474000881 IErMin= 4 ErrMin= 3.43D-04 - ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.64D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 - Coeff-Com: -0.112D+00 0.219D+00-0.613D+00 0.151D+01 + E= -7.43267880916640 Delta-E= -0.000018552045 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43267880916640 IErMin= 4 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 6.44D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Coeff-Com: -0.671D-02 0.160D-01-0.145D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.112D+00 0.218D+00-0.611D+00 0.150D+01 + Coeff: -0.671D-02 0.160D-01-0.145D+00 0.114D+01 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=2.60D-04 MaxDP=7.89D-03 DE=-1.31D-05 OVMax= 3.49D-03 + RMSDP=7.50D-05 MaxDP=3.26D-03 DE=-1.86D-05 OVMax= 1.43D-03 Cycle 5 Pass 1 IDiag 1: - E= -7.43267858599808 Delta-E= -0.000003845989 Rises=F Damp=F - DIIS: error= 8.31D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.43267858599808 IErMin= 5 ErrMin= 8.31D-05 - ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.13D-07 + E= -7.43267926391373 Delta-E= -0.000000454747 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43267926391373 IErMin= 5 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 - Coeff: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 + Coeff-Com: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01 + Coeff: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=8.58D-05 MaxDP=2.62D-03 DE=-3.85D-06 OVMax= 1.15D-03 + RMSDP=8.06D-06 MaxDP=2.81D-04 DE=-4.55D-07 OVMax= 1.44D-04 Cycle 6 Pass 1 IDiag 1: - E= -7.43267885743779 Delta-E= -0.000000271440 Rises=F Damp=F - DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -7.43267885743779 IErMin= 6 ErrMin= 4.41D-06 - ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 5.13D-08 + E= -7.43267926826632 Delta-E= -0.000000004353 Rises=F Damp=F + DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43267926826632 IErMin= 6 ErrMin= 6.96D-07 + ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 - Coeff: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 + Coeff-Com: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01 + Coeff: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=5.00D-06 MaxDP=1.53D-04 DE=-2.71D-07 OVMax= 6.73D-05 + RMSDP=4.07D-07 MaxDP=1.62D-05 DE=-4.35D-09 OVMax= 8.00D-06 Cycle 7 Pass 1 IDiag 1: - E= -7.43267885823828 Delta-E= -0.000000000800 Rises=F Damp=F - DIIS: error= 5.19D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -7.43267885823828 IErMin= 7 ErrMin= 5.19D-08 - ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.51D-10 + E= -7.43267926827910 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.54D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43267926827910 IErMin= 7 ErrMin= 3.54D-08 + ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-15 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 - Coeff-Com: 0.103D+01 - Coeff: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 - Coeff: 0.103D+01 + Coeff-Com: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01 + Coeff: 0.107D+01 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=5.53D-08 MaxDP=1.69D-06 DE=-8.00D-10 OVMax= 7.44D-07 + RMSDP=2.39D-08 MaxDP=1.01D-06 DE=-1.28D-11 OVMax= 4.32D-07 Cycle 8 Pass 1 IDiag 1: - E= -7.43267885823840 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 3.35D-09 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -7.43267885823840 IErMin= 8 ErrMin= 3.35D-09 - ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-17 BMatP= 2.17D-14 + E= -7.43267926827914 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.49D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43267926827914 IErMin= 8 ErrMin= 4.49D-09 + ErrMax= 4.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-17 BMatP= 7.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 8.42D-29 - Inversion failed. Reducing to 7 matrices. - Coeff-Com: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 - Coeff-Com: 0.102D+01 - Coeff: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 - Coeff: 0.102D+01 + Coeff-Com: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02 + Coeff: -0.102D+00 0.110D+01 Gap= 0.082 Goal= None Shift= 0.000 - RMSDP=3.78D-09 MaxDP=1.16D-07 DE=-1.16D-13 OVMax= 5.09D-08 + RMSDP=2.89D-09 MaxDP=1.18D-07 DE=-4.09D-14 OVMax= 4.88D-08 - SCF Done: E(ROHF) = -7.43267885824 A.U. after 8 cycles - NFock= 8 Conv=0.38D-08 -V/T= 2.0000 + SCF Done: E(ROHF) = -7.43267926828 A.U. after 8 cycles + NFock= 8 Conv=0.29D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 7.432671556779D+00 PE=-1.714627013478D+01 EE= 2.280919719760D+00 + KE= 7.432781631325D+00 PE=-1.714647149853D+01 EE= 2.281010598927D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Wed Mar 27 12:50:48 2019, MaxMem= 33554432 cpu: 0.5 + Leave Link 502 at Tue Apr 9 11:13:29 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -369,19 +429,25 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Range of M.O.s used for correlation: 1 30 - NBasis= 30 NAE= 2 NBE= 1 NFC= 0 NFV= 0 - NROrb= 30 NOA= 2 NOB= 1 NVA= 28 NVB= 29 - Singles contribution to E2= -0.1594461233D-04 - Leave Link 801 at Wed Mar 27 12:50:48 2019, MaxMem= 33554432 cpu: 0.3 + Range of M.O.s used for correlation: 1 43 + NBasis= 43 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42 + + **** Warning!!: The largest alpha MO coefficient is 0.14176174D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14167867D+02 + + Singles contribution to E2= -0.1618544776D-04 + Leave Link 801 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33316683 - LASXX= 3317 LTotXX= 3317 LenRXX= 3317 - LTotAB= 3901 MaxLAS= 37800 LenRXY= 37800 - NonZer= 42840 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 762013 + ModeAB= 2 MOrb= 2 LenV= 33295986 + LASXX= 10264 LTotXX= 10264 LenRXX= 10264 + LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350 + NonZer= 114380 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 836510 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -390,11 +456,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33316683 - LASXX= 1695 LTotXX= 1695 LenRXX= 1695 - LTotAB= 1700 MaxLAS= 18900 LenRXY= 18900 - NonZer= 21420 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 741491 + ModeAB= 2 MOrb= 1 LenV= 33295986 + LASXX= 5211 LTotXX= 5211 LenRXX= 5211 + LTotAB= 5239 MaxLAS= 52675 LenRXY= 52675 + NonZer= 57190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 778782 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. @@ -404,24 +470,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2855473619D-04 E2= -0.9248333847D-04 - alpha-beta T2 = 0.1256575627D-02 E2= -0.1109571467D-01 + alpha-alpha T2 = 0.7838208259D-04 E2= -0.4480552841D-03 + alpha-beta T2 = 0.2596184748D-02 E2= -0.3672335317D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1000644054D+01 - E2 = -0.1120414262D-01 EUMP2 = -0.74438830008564D+01 + ANorm= 0.1001338181D+01 + E2 = -0.3718759391D-01 EUMP2 = -0.74698668621851D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.74326788582D+01 E(PMP2)= -0.74438830009D+01 - Leave Link 804 at Wed Mar 27 12:50:49 2019, MaxMem= 33554432 cpu: 0.9 + E(PUHF)= -0.74326792683D+01 E(PMP2)= -0.74698668622D+01 + Leave Link 804 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2054083. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2396236. 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -432,87 +498,79 @@ NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - MP4(R+Q)= 0.17888360D-02 + MP4(R+Q)= 0.39458597D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 9.7610266D-05 conv= 1.00D-05. - RLE energy= -0.0111902231 - E3= -0.17743530D-02 EROMP3= -0.74456573539D+01 - E4(SDQ)= -0.31915541D-03 ROMP4(SDQ)= -0.74459765093D+01 + Norm of the A-vectors is 3.6961596D-04 conv= 1.00D-05. + RLE energy= -0.0370887601 + E3= -0.38463115D-02 EROMP3= -0.74737131737D+01 + E4(SDQ)= -0.44663355D-03 ROMP4(SDQ)= -0.74741598072D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.11190205E-01 E(Corr)= -7.4438690628 - NORM(A)= 0.10006422D+01 + DE(Corr)= -0.37088494E-01 E(Corr)= -7.4697677624 + NORM(A)= 0.10013282D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 9.7542038D-03 conv= 1.00D-05. - RLE energy= -0.0103778734 - DE(Corr)= -0.12961686E-01 E(CORR)= -7.4456405443 Delta=-1.77D-03 - NORM(A)= 0.10005539D+01 + Norm of the A-vectors is 1.1021775D-02 conv= 1.00D-05. + RLE energy= -0.0372461444 + DE(Corr)= -0.40922566E-01 E(CORR)= -7.4736018342 Delta=-3.83D-03 + NORM(A)= 0.10013422D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.3254849D-02 conv= 1.00D-05. - RLE energy= -0.0113310321 - DE(Corr)= -0.12810997E-01 E(CORR)= -7.4454898556 Delta= 1.51D-04 - NORM(A)= 0.10006586D+01 + Norm of the A-vectors is 1.0659774D-02 conv= 1.00D-05. + RLE energy= -0.0391885189 + DE(Corr)= -0.40943962E-01 E(CORR)= -7.4736232301 Delta=-2.14D-05 + NORM(A)= 0.10015307D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 9.1307890D-03 conv= 1.00D-05. - RLE energy= -0.0122709500 - DE(Corr)= -0.12988043E-01 E(CORR)= -7.4456669016 Delta=-1.77D-04 - NORM(A)= 0.10007770D+01 + Norm of the A-vectors is 5.9313965D-03 conv= 1.00D-05. + RLE energy= -0.0424328346 + DE(Corr)= -0.41215350E-01 E(CORR)= -7.4738946181 Delta=-2.71D-04 + NORM(A)= 0.10019042D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 4.9273657D-03 conv= 1.00D-05. - RLE energy= -0.0149398007 - DE(Corr)= -0.13164524E-01 E(CORR)= -7.4458433825 Delta=-1.76D-04 - NORM(A)= 0.10011902D+01 + Norm of the A-vectors is 2.1802916D-03 conv= 1.00D-05. + RLE energy= -0.0420483242 + DE(Corr)= -0.41669889E-01 E(CORR)= -7.4743491569 Delta=-4.55D-04 + NORM(A)= 0.10018594D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 7.0340126D-03 conv= 1.00D-05. - RLE energy= -0.0133700105 - DE(Corr)= -0.13664727E-01 E(CORR)= -7.4463435848 Delta=-5.00D-04 - NORM(A)= 0.10009335D+01 + Norm of the A-vectors is 1.2433997D-03 conv= 1.00D-05. + RLE energy= -0.0415461554 + DE(Corr)= -0.41616402E-01 E(CORR)= -7.4742956704 Delta= 5.35D-05 + NORM(A)= 0.10017987D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 7.6013958D-06 conv= 1.00D-05. - RLE energy= -0.0133708098 - DE(Corr)= -0.13370616E-01 E(CORR)= -7.4460494745 Delta= 2.94D-04 - NORM(A)= 0.10009336D+01 + Norm of the A-vectors is 2.1526212D-06 conv= 1.00D-05. + RLE energy= -0.0415463926 + DE(Corr)= -0.41546345E-01 E(CORR)= -7.4742256131 Delta= 7.01D-05 + NORM(A)= 0.10017988D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 8.7224571D-07 conv= 1.00D-05. - RLE energy= -0.0133708144 - DE(Corr)= -0.13370806E-01 E(CORR)= -7.4460496642 Delta=-1.90D-07 - NORM(A)= 0.10009336D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.6789403D-07 conv= 1.00D-05. - RLE energy= -0.0133708043 - DE(Corr)= -0.13370807E-01 E(CORR)= -7.4460496651 Delta=-8.82D-10 - NORM(A)= 0.10009336D+01 - CI/CC converged in 9 iterations to DelEn=-8.82D-10 Conv= 1.00D-07 ErrA1= 1.68D-07 Conv= 1.00D-05 - Largest amplitude= 3.44D-02 - Time for triples= 1.17 seconds. - T4(CCSD)= -0.16114715D-04 - T5(CCSD)= -0.21672529D-08 - CCSD(T)= -0.74460657819D+01 + Norm of the A-vectors is 3.9867007D-07 conv= 1.00D-05. + RLE energy= -0.0415463822 + DE(Corr)= -0.41546382E-01 E(CORR)= -7.4742256506 Delta=-3.74D-08 + NORM(A)= 0.10017988D+01 + CI/CC converged in 8 iterations to DelEn=-3.74D-08 Conv= 1.00D-07 ErrA1= 3.99D-07 Conv= 1.00D-05 + Largest amplitude= 1.86D-02 + Time for triples= 4.20 seconds. + T4(CCSD)= -0.22189131D-04 + T5(CCSD)= 0.75101126D-07 + CCSD(T)= -0.74742477646D+01 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 12:50:55 2019, MaxMem= 33554432 cpu: 3.2 + Leave Link 913 at Tue Apr 9 11:14:01 2019, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -525,584 +583,1132 @@ Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) - (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG) - (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) - (?A) (?A) (A1G) + (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (T2G) + (EG) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (A2U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) + (T2G) (EG) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) The electronic state is 2-A1G. - Alpha occ. eigenvalues -- -2.48487 -0.19631 - Alpha virt. eigenvalues -- 0.02151 0.02151 0.02151 0.11061 0.11061 - Alpha virt. eigenvalues -- 0.11061 0.12659 0.21916 0.21916 0.21916 - Alpha virt. eigenvalues -- 0.21916 0.21916 0.45203 0.45203 0.45203 - Alpha virt. eigenvalues -- 0.72170 0.72170 0.72170 0.72170 0.72170 + Alpha occ. eigenvalues -- -2.48483 -0.19631 + Alpha virt. eigenvalues -- 0.02149 0.02149 0.02149 0.11017 0.11017 + Alpha virt. eigenvalues -- 0.11017 0.12170 0.21916 0.21916 0.21916 + Alpha virt. eigenvalues -- 0.21916 0.21916 0.43746 0.43746 0.43746 + Alpha virt. eigenvalues -- 0.72163 0.72163 0.72163 0.72163 0.72163 Alpha virt. eigenvalues -- 0.74417 0.74417 0.74417 0.74417 0.74417 - Alpha virt. eigenvalues -- 0.74417 0.74417 2.63391 + Alpha virt. eigenvalues -- 0.74417 0.74417 0.95952 3.41506 3.41506 + Alpha virt. eigenvalues -- 3.41506 3.57598 14.85251 14.85251 14.85251 + Alpha virt. eigenvalues -- 14.85251 14.85251 15.71728 18.21959 18.21959 + Alpha virt. eigenvalues -- 18.21959 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -2.48487 -0.19631 0.02151 0.02151 0.02151 - 1 1 Li 1S 0.76000 -0.11938 0.00000 0.00000 0.00000 - 2 2S -0.28213 0.16583 0.00000 0.00000 0.00000 - 3 3S 0.00541 0.56789 0.00000 0.00000 0.00000 - 4 4S -0.00133 0.53038 0.00000 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.11567 - 6 5PY 0.00000 0.00000 0.00000 0.11567 0.00000 - 7 5PZ 0.00000 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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V - Eigenvalues -- 0.11061 0.11061 0.11061 0.12659 0.21916 - 1 1 Li 1S 0.00000 0.00000 0.00000 -0.09789 0.00000 - 2 2S 0.00000 0.00000 0.00000 0.25023 0.00000 - 3 3S 0.00000 0.00000 0.00000 1.98460 0.00000 - 4 4S 0.00000 0.00000 0.00000 -1.85484 0.00000 - 5 5PX 0.00000 0.10354 0.00000 0.00000 0.00000 - 6 5PY 0.10354 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.00000 0.00000 0.10354 0.00000 0.00000 - 8 6PX 0.00000 1.37915 0.00000 0.00000 0.00000 - 9 6PY 1.37915 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.00000 0.00000 1.37915 0.00000 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0.00000 0.00000 + Eigenvalues -- 0.11017 0.11017 0.11017 0.12170 0.21916 + 1 1 Li 1S 0.00000 0.00000 0.00000 -0.05335 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.29460 0.00000 + 3 3S 0.00000 0.00000 0.00000 2.13436 0.00000 + 4 4S 0.00000 0.00000 0.00000 -1.92426 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.14406 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.81780 0.00000 + 7 7PX 0.00000 0.08327 0.00000 0.00000 0.00000 + 8 7PY 0.08327 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.08327 0.00000 0.00000 + 10 8PX 0.00000 1.39799 0.00000 0.00000 0.00000 + 11 8PY 1.39799 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 1.39799 0.00000 0.00000 + 13 9PX 0.00000 -1.12947 0.00000 0.00000 0.00000 + 14 9PY -1.12947 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -1.12947 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.01467 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 - (T2G)--V (T2G)--V (T2G)--V (EG)--V (T1U)--V - Eigenvalues -- 0.21916 0.21916 0.21916 0.21916 0.45203 + (T2G)--V (T2G)--V (EG)--V (T2G)--V (T1U)--V + Eigenvalues -- 0.21916 0.21916 0.21916 0.21916 0.43746 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 -1.40292 - 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 1.47276 - 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.62657 - 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 8D 0 0.00000 0.00000 0.00000 -0.22739 0.00000 - 15 8D+1 0.00000 -0.22757 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 -0.22757 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00890 0.00000 - 18 8D-2 -0.22757 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.00000 0.00000 0.00000 1.15458 0.00000 - 20 9D+1 0.00000 1.15546 0.00000 0.00000 0.00000 - 21 9D-1 0.00000 0.00000 1.15546 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 -0.04518 0.00000 - 23 9D-2 1.15546 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 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0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Li 3.000000 @@ -1116,12 +1722,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 1.000000 - Electronic spatial extent (au): = 18.5985 + Electronic spatial extent (au): = 18.6033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -8.3385 YY= -8.3385 ZZ= -8.3385 + XX= -8.3407 YY= -8.3407 ZZ= -8.3407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -1131,55 +1737,68 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -42.1827 YYYY= -42.1827 ZZZZ= -42.1827 XXXY= 0.0000 + XXXX= -42.2258 YYYY= -42.2258 ZZZZ= -42.2258 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -14.0609 XXZZ= -14.0609 YYZZ= -14.0609 + ZZZY= 0.0000 XXYY= -14.0753 XXZZ= -14.0753 YYZZ= -14.0753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-1.714627011028D+01 KE= 7.432671556779D+00 - Symmetry AG KE= 7.432671556779D+00 - Symmetry B1G KE= 6.324510336681D-62 - Symmetry B2G KE= 5.503434415700D-62 - Symmetry B3G KE= 5.877956722504D-62 + N-N= 0.000000000000D+00 E-N=-1.714647152061D+01 KE= 7.432781631325D+00 + Symmetry AG KE= 7.432781631325D+00 + Symmetry B1G KE= 1.023173478093D-61 + Symmetry B2G KE= 7.479548970810D-62 + Symmetry B3G KE= 1.277787909420D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -2.484870 3.611965 - 2 (A1G)--O -0.196306 0.208741 - 3 (T1U)--V 0.021511 0.059741 - 4 (T1U)--V 0.021511 0.059741 - 5 (T1U)--V 0.021511 0.059741 - 6 (T1U)--V 0.110608 0.197018 - 7 (T1U)--V 0.110608 0.197018 - 8 (T1U)--V 0.110608 0.197018 - 9 (A1G)--V 0.126590 0.300996 - 10 (EG)--V 0.219161 0.256293 - 11 (T2G)--V 0.219161 0.256293 - 12 (T2G)--V 0.219161 0.256293 - 13 (T2G)--V 0.219161 0.256293 - 14 (EG)--V 0.219161 0.256293 - 15 (T1U)--V 0.452033 0.778481 - 16 (T1U)--V 0.452033 0.778481 - 17 (T1U)--V 0.452033 0.778481 - 18 (EG)--V 0.721698 0.857647 - 19 (EG)--V 0.721698 0.857647 - 20 (T2G)--V 0.721698 0.857647 - 21 (T2G)--V 0.721698 0.857647 - 22 (T2G)--V 0.721698 0.857647 + 1 (A1G)--O -2.484829 3.611956 + 2 (A1G)--O -0.196306 0.208869 + 3 (T1U)--V 0.021487 0.059521 + 4 (T1U)--V 0.021487 0.059521 + 5 (T1U)--V 0.021487 0.059521 + 6 (T1U)--V 0.110170 0.196873 + 7 (T1U)--V 0.110170 0.196873 + 8 (T1U)--V 0.110170 0.196873 + 9 (A1G)--V 0.121704 0.267737 + 10 (EG)--V 0.219155 0.256292 + 11 (T2G)--V 0.219155 0.256292 + 12 (T2G)--V 0.219155 0.256292 + 13 (EG)--V 0.219155 0.256292 + 14 (T2G)--V 0.219155 0.256292 + 15 (T1U)--V 0.437463 0.710991 + 16 (T1U)--V 0.437463 0.710991 + 17 (T1U)--V 0.437463 0.710991 + 18 (T2G)--V 0.721632 0.857822 + 19 (EG)--V 0.721632 0.857822 + 20 (T2G)--V 0.721632 0.857822 + 21 (T2G)--V 0.721632 0.857822 + 22 (EG)--V 0.721632 0.857822 23 V 0.744173 0.823050 24 V 0.744173 0.823050 25 V 0.744173 0.823050 - 26 (A2U)--V 0.744173 0.823050 + 26 V 0.744173 0.823050 27 V 0.744173 0.823050 28 V 0.744173 0.823050 - 29 V 0.744173 0.823050 - 30 (A1G)--V 2.633913 7.104821 - Total kinetic energy from orbitals= 7.641412274416D+00 + 29 (A2U)--V 0.744173 0.823050 + 30 (A1G)--V 0.959518 1.851547 + 31 (T1U)--V 3.415059 4.971174 + 32 (T1U)--V 3.415059 4.971174 + 33 (T1U)--V 3.415059 4.971174 + 34 (A1G)--V 3.575984 5.784325 + 35 (EG)--V 14.852506 17.216812 + 36 (T2G)--V 14.852506 17.216812 + 37 (EG)--V 14.852506 17.216812 + 38 (T2G)--V 14.852506 17.216812 + 39 (T2G)--V 14.852506 17.216812 + 40 (A1G)--V 15.717280 26.432478 + 41 (T1U)--V 18.219595 22.917456 + 42 (T1U)--V 18.219595 22.917456 + 43 (T1U)--V 18.219595 22.917456 + Total kinetic energy from orbitals= 7.641650334297D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Li(7) 0.16285 282.91585 100.95141 94.37057 + 1 Li(7) 0.16340 283.87868 101.29497 94.69174 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR @@ -1206,16 +1825,19 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 12:50:55 2019, MaxMem= 33554432 cpu: 0.4 + Leave Link 601 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Li1(2)\LOOS\27-Mar-2019 - \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ - \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326789\MP2=-7.443 - 883\MP3=-7.4456574\PUHF=-7.4326789\PMP2-0=-7.443883\MP4SDQ=-7.4459765\ - CCSD=-7.4460497\CCSD(T)=-7.4460658\RMSD=3.781e-09\PG=OH [O(Li1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326793\MP2=-7.4698669\MP3 + =-7.4737132\PUHF=-7.4326793\PMP2-0=-7.4698669\MP4SDQ=-7.4741598\CCSD=- + 7.4742257\CCSD(T)=-7.4742478\RMSD=2.887e-09\PG=OH [O(Li1)]\\@ - LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. - Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. - File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 12:50:56 2019. + SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, + NOT ABSOLUTE ANSWERS + + -- NORMAN COUSINS, 1976 + Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:14:02 2019. diff --git a/G09/Mixed_core/Atoms/vtz/Na.out b/G09/Mixed_core/Atoms/vtz/Na.out index 71548fe..d8cdaf1 100644 --- a/G09/Mixed_core/Atoms/vtz/Na.out +++ b/G09/Mixed_core/Atoms/vtz/Na.out @@ -2,8 +2,8 @@ Input=Na.inp Output=Na.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2420.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2421. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35661.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35662. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 12:54:00 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:14:02 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -113,7 +113,7 @@ NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 - Leave Link 101 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -135,11 +135,104 @@ --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05 + Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04 + Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04 + Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03 + Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02 + Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02 + Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02 + Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01 + Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01 + Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01 + Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01 + Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03 + Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04 + Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06 + Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05 + Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04 + Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04 + Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03 + Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03 + Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02 + Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02 + Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01 + Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01 + Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02 + Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01 + Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01 + Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07 + Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06 + Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05 + Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04 + Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04 + Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03 + Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03 + Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03 + Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02 + Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02 + Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03 + Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02 + Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01 + Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01 + S 1 1.00 + Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03 + Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02 + Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02 + Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01 + Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01 + Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01 + Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01 + Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04 + Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03 + Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03 + Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02 + Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02 + Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02 + Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02 + Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01 + P 1 1.00 + Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 13 primitive shells out of 65 were deleted. + Ernie: 13 primitive shells out of 72 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4230000000D+06 0.1806633663D-04 @@ -179,7 +272,11 @@ 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2382000000D-01 0.1000000000D+01 - Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.4189000000D+01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.6260000000D+00 0.1000000000D+01 + Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 @@ -187,7 +284,7 @@ 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 - Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 @@ -195,33 +292,43 @@ 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 - Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 0.3734000000D-01 0.1000000000D+01 - Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 0.1500000000D-01 0.1000000000D+01 - Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1569000000D+01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.5120000000D+00 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 0.1367000000D+00 0.1000000000D+01 - Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 0.6360000000D-01 0.1000000000D+01 - Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.5404000000D+01 0.1000000000D+01 + Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.1530000000D+01 0.1000000000D+01 + Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 0.1397000000D+00 0.1000000000D+01 - There are 11 symmetry adapted cartesian basis functions of AG symmetry. - There are 2 symmetry adapted cartesian basis functions of B1G symmetry. - There are 2 symmetry adapted cartesian basis functions of B2G symmetry. - There are 2 symmetry adapted cartesian basis functions of B3G symmetry. - There are 1 symmetry adapted cartesian basis functions of AU symmetry. - There are 7 symmetry adapted cartesian basis functions of B1U symmetry. - There are 7 symmetry adapted cartesian basis functions of B2U symmetry. - There are 7 symmetry adapted cartesian basis functions of B3U symmetry. - There are 9 symmetry adapted basis functions of AG symmetry. - There are 2 symmetry adapted basis functions of B1G symmetry. - There are 2 symmetry adapted basis functions of B2G symmetry. - There are 2 symmetry adapted basis functions of B3G symmetry. - There are 1 symmetry adapted basis functions of AU symmetry. - There are 6 symmetry adapted basis functions of B1U symmetry. - There are 6 symmetry adapted basis functions of B2U symmetry. - There are 6 symmetry adapted basis functions of B3U symmetry. - 34 basis functions, 103 primitive gaussians, 39 cartesian basis functions + Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.3465000000D+01 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 12 symmetry adapted cartesian basis functions of B1U symmetry. + There are 12 symmetry adapted cartesian basis functions of B2U symmetry. + There are 12 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 10 symmetry adapted basis functions of B1U symmetry. + There are 10 symmetry adapted basis functions of B2U symmetry. + There are 10 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 133 primitive gaussians, 69 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -231,17 +338,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6 - NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 - Leave Link 302 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 59 RedAO= T EigKep= 5.00D-03 NBF= 15 4 4 4 2 10 10 10 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 4 2 10 10 10 + Leave Link 302 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:14:03 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -252,23 +359,26 @@ 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= -161.634007147260 + Harris En= -161.642717166155 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) - (T1U) (T1U) (T1U) (A1G) + (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) + (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:14:03 2019, MaxMem= 33554432 cpu: 0.2 (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=2184767. - IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 - LenX= 33477488 LenY= 33475526 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3597354. + IVT= 34662 IEndB= 34662 NGot= 33554432 MDV= 33099580 + LenX= 33099580 LenY= 33094378 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. @@ -276,143 +386,129 @@ 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -161.846966058190 - DIIS: error= 6.00D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02 - ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02 - IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 + E= -161.837482354762 + DIIS: error= 1.06D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.837482354762 IErMin= 1 ErrMin= 1.06D-01 + ErrMax= 1.06D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 - Gap= 0.090 Goal= None Shift= 0.000 - GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Gap= 0.091 Goal= None Shift= 0.000 + GapD= 0.091 DampG=0.500 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 - RMSDP=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02 + RMSDP=2.38D-03 MaxDP=6.54D-02 OVMax= 2.69D-02 Cycle 2 Pass 1 IDiag 1: - E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T - DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02 - ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02 - IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 - Coeff-Com: -0.295D+01 0.395D+01 + E= -161.842600903279 Delta-E= -0.005118548516 Rises=F Damp=T + DIIS: error= 7.85D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.842600903279 IErMin= 2 ErrMin= 7.85D-02 + ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-02 BMatP= 1.59D-01 + IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 + Coeff-Com: -0.296D+01 0.396D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.163D+01 0.263D+01 + Coeff: -0.636D+00 0.164D+01 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04 + RMSDP=1.82D-03 MaxDP=4.70D-02 DE=-5.12D-03 OVMax= 4.46D-03 Cycle 3 Pass 1 IDiag 1: - E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F - DIIS: error= 1.84D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03 - ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 - Coeff-Com: -0.263D+01 0.352D+01 0.107D+00 + E= -161.857754730656 Delta-E= -0.015153827377 Rises=F Damp=F + DIIS: error= 5.43D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.857754730656 IErMin= 3 ErrMin= 5.43D-03 + ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 9.04D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02 + Coeff-Com: 0.240D+01-0.323D+01 0.183D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.258D+01 0.346D+01 0.124D+00 - Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03 + Coeff: 0.227D+01-0.306D+01 0.179D+01 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=8.73D-04 MaxDP=2.27D-02 DE=-1.52D-02 OVMax= 1.57D-02 Cycle 4 Pass 1 IDiag 1: - E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F - DIIS: error= 1.54D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03 - ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 - Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01 + E= -161.857987767986 Delta-E= -0.000233037330 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.857987767986 IErMin= 4 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 8.57D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: 0.418D+00-0.563D+00 0.318D+00 0.827D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01 + Coeff: 0.415D+00-0.559D+00 0.315D+00 0.829D+00 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03 + RMSDP=1.77D-04 MaxDP=5.97D-03 DE=-2.33D-04 OVMax= 2.08D-03 Cycle 5 Pass 1 IDiag 1: - E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F - DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03 - ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 - Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01 + E= -161.857996233398 Delta-E= -0.000008465412 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.857996233398 IErMin= 5 ErrMin= 2.29D-04 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.94D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 + Coeff-Com: 0.598D-01-0.799D-01 0.385D-01-0.296D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01 + Coeff: 0.596D-01-0.797D-01 0.384D-01-0.296D+00 0.128D+01 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03 + RMSDP=6.17D-05 MaxDP=1.95D-03 DE=-8.47D-06 OVMax= 9.07D-04 Cycle 6 Pass 1 IDiag 1: - E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F - DIIS: error= 4.55D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04 - ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 - Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01 + E= -161.857997004270 Delta-E= -0.000000770872 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.857997004270 IErMin= 6 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01 + Coeff: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03 + RMSDP=1.14D-05 MaxDP=3.35D-04 DE=-7.71D-07 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: - E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F - DIIS: error= 2.77D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05 - ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06 + E= -161.857997021054 Delta-E= -0.000000016784 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.857997021054 IErMin= 7 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 - Coeff-Com: 0.107D+01 - Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 - Coeff: 0.107D+01 + Coeff-Com: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00 + Coeff-Com: 0.111D+01 + Coeff: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00 + Coeff: 0.111D+01 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04 + RMSDP=6.54D-07 MaxDP=2.04D-05 DE=-1.68D-08 OVMax= 1.00D-05 Cycle 8 Pass 1 IDiag 1: - E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F - DIIS: error= 8.77D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 - ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09 + E= -161.857997021130 Delta-E= -0.000000000077 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.857997021130 IErMin= 8 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 - Coeff-Com: -0.104D+00 0.109D+01 - Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 - Coeff: -0.104D+00 0.109D+01 + Coeff-Com: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01 + Coeff-Com: -0.899D-01 0.108D+01 + Coeff: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01 + Coeff: -0.899D-01 0.108D+01 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06 + RMSDP=3.45D-08 MaxDP=1.03D-06 DE=-7.69D-11 OVMax= 5.57D-07 Cycle 9 Pass 1 IDiag 1: - E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F - DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 - ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14 + E= -161.857997021131 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.24D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.857997021131 IErMin= 9 ErrMin= 2.24D-08 + ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-15 BMatP= 1.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 - Coeff-Com: 0.466D-02-0.954D-01 0.109D+01 - Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 - Coeff: 0.466D-02-0.954D-01 0.109D+01 + Coeff-Com: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04 + Coeff-Com: 0.416D-02-0.917D-01 0.109D+01 + Coeff: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04 + Coeff: 0.416D-02-0.917D-01 0.109D+01 Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06 + RMSDP=6.91D-09 MaxDP=2.07D-07 DE=-2.56D-13 OVMax= 1.12D-07 - Cycle 10 Pass 1 IDiag 1: - E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.52D-09 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09 - ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 - Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 - Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 - Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 - Gap= 0.073 Goal= None Shift= 0.000 - RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08 - - SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles - NFock= 10 Conv=0.27D-08 -V/T= 2.0000 + SCF Done: E(ROHF) = -161.857997021 A.U. after 9 cycles + NFock= 9 Conv=0.69D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01 + KE= 1.618523632247D+02 PE=-3.897216818162D+02 EE= 6.601132157041D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.7 + Leave Link 502 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -427,23 +523,29 @@ ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 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 - Largest valence mixing into a core orbital is 2.85D-05 + Largest valence mixing into a core orbital is 7.26D-05 Largest core mixing into a valence orbital is 1.38D-05 - Largest valence mixing into a core orbital is 2.84D-05 + Largest valence mixing into a core orbital is 7.24D-05 Largest core mixing into a valence orbital is 1.36D-05 - Range of M.O.s used for correlation: 2 34 - NBasis= 34 NAE= 6 NBE= 5 NFC= 1 NFV= 0 - NROrb= 33 NOA= 5 NOB= 4 NVA= 28 NVB= 29 - Singles contribution to E2= -0.3156791191D-04 - Leave Link 801 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.5 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 + + **** Warning!!: The largest alpha MO coefficient is 0.12487927D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12488261D+02 + + Singles contribution to E2= -0.3205188708D-04 + Leave Link 801 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 5 LenV= 33288488 - LASXX= 10145 LTotXX= 10145 LenRXX= 10145 - LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700 - NonZer= 143055 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 859741 + ModeAB= 2 MOrb= 5 LenV= 33239187 + LASXX= 58806 LTotXX= 58806 LenRXX= 58806 + LTotAB= 63703 MaxLAS= 700350 LenRXY= 700350 + NonZer= 749070 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2332020 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. @@ -452,11 +554,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33288488 - LASXX= 8271 LTotXX= 8271 LenRXX= 102960 - LTotAB= 6812 MaxLAS= 102960 LenRXY= 6812 - NonZer= 114444 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 830668 + ModeAB= 2 MOrb= 4 LenV= 33239187 + LASXX= 47314 LTotXX= 47314 LenRXX= 560280 + LTotAB= 42381 MaxLAS= 560280 LenRXY= 42381 + NonZer= 599256 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2044453 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. @@ -466,25 +568,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.4090055536D-03 E2= -0.1548591684D-02 - alpha-beta T2 = 0.1580034032D-02 E2= -0.8107542730D-02 - beta-beta T2 = 0.1944679191D-03 E2= -0.9491751594D-03 - ANorm= 0.1001099676D+01 - E2 = -0.1063687749D-01 EUMP2 = -0.16186863281606D+03 + alpha-alpha T2 = 0.3635939799D-02 E2= -0.3605786409D-01 + alpha-beta T2 = 0.1744226603D-01 E2= -0.1953432253D+00 + beta-beta T2 = 0.3158187774D-02 E2= -0.3401432950D-01 + ANorm= 0.1012054053D+01 + E2 = -0.2654474707D+00 EUMP2 = -0.16212344449188D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.16185799594D+03 E(PMP2)= -0.16186863282D+03 - Leave Link 804 at Wed Mar 27 12:54:04 2019, MaxMem= 33554432 cpu: 1.2 + E(PUHF)= -0.16185799702D+03 E(PMP2)= -0.16212344449D+03 + Leave Link 804 at Tue Apr 9 11:14:06 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=2123824. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3519160. 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -495,87 +597,87 @@ NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - MP4(R+Q)= 0.55572586D-03 + MP4(R+Q)= 0.49417231D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 3.0097015D-04 conv= 1.00D-05. - RLE energy= -0.0106349828 - E3= -0.55369652D-03 EROMP3= -0.16186918651D+03 - E4(SDQ)= -0.35501420D-03 ROMP4(SDQ)= -0.16186954153D+03 + Norm of the A-vectors is 8.0248173D-03 conv= 1.00D-05. + RLE energy= -0.2640193964 + E3= -0.35070681D-02 EROMP3= -0.16212695156D+03 + E4(SDQ)= -0.76823969D-03 ROMP4(SDQ)= -0.16212771980D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.10634982E-01 E(Corr)= -161.86863092 - NORM(A)= 0.10010993D+01 + DE(Corr)= -0.26401167 E(Corr)= -162.12200869 + NORM(A)= 0.10118912D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 3.0263904D-02 conv= 1.00D-05. - RLE energy= -0.0106424607 - DE(Corr)= -0.11178385E-01 E(CORR)= -161.86917432 Delta=-5.43D-04 - NORM(A)= 0.10011008D+01 + Norm of the A-vectors is 7.3507486D-02 conv= 1.00D-05. + RLE energy= -0.2644577840 + DE(Corr)= -0.26746288 E(CORR)= -162.12545990 Delta=-3.45D-03 + NORM(A)= 0.10119140D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 2.9892652D-02 conv= 1.00D-05. - RLE energy= -0.0105434772 - DE(Corr)= -0.11182969E-01 E(CORR)= -161.86917891 Delta=-4.58D-06 - NORM(A)= 0.10010796D+01 + Norm of the A-vectors is 6.5180886D-02 conv= 1.00D-05. + RLE energy= -0.2673195392 + DE(Corr)= -0.26770413 E(CORR)= -162.12570115 Delta=-2.41D-04 + NORM(A)= 0.10123020D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 3.3066543D-02 conv= 1.00D-05. - RLE energy= -0.0113926734 - DE(Corr)= -0.11140434E-01 E(CORR)= -161.86913637 Delta= 4.25D-05 - NORM(A)= 0.10013619D+01 + Norm of the A-vectors is 3.1018660D-02 conv= 1.00D-05. + RLE energy= -0.2710687631 + DE(Corr)= -0.26871221 E(CORR)= -162.12670924 Delta=-1.01D-03 + NORM(A)= 0.10132615D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 6.2168841D-03 conv= 1.00D-05. - RLE energy= -0.0112214424 - DE(Corr)= -0.11504544E-01 E(CORR)= -161.86950048 Delta=-3.64D-04 - NORM(A)= 0.10012885D+01 + Norm of the A-vectors is 1.9095970D-02 conv= 1.00D-05. + RLE energy= -0.2694230575 + DE(Corr)= -0.27019105 E(CORR)= -162.12818807 Delta=-1.48D-03 + NORM(A)= 0.10128495D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.1787621D-02 conv= 1.00D-05. - RLE energy= -0.0115902026 - DE(Corr)= -0.11429947E-01 E(CORR)= -161.86942589 Delta= 7.46D-05 - NORM(A)= 0.10014649D+01 + Norm of the A-vectors is 2.8746656D-03 conv= 1.00D-05. + RLE energy= -0.2696356478 + DE(Corr)= -0.26955104 E(CORR)= -162.12754806 Delta= 6.40D-04 + NORM(A)= 0.10129234D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 5.4041229D-05 conv= 1.00D-05. - RLE energy= -0.0115900998 - DE(Corr)= -0.11590423E-01 E(CORR)= -161.86958636 Delta=-1.60D-04 - NORM(A)= 0.10014646D+01 + Norm of the A-vectors is 6.8050023D-05 conv= 1.00D-05. + RLE energy= -0.2696365887 + DE(Corr)= -0.26963687 E(CORR)= -162.12763389 Delta=-8.58D-05 + NORM(A)= 0.10129249D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 7.0544865D-06 conv= 1.00D-05. - RLE energy= -0.0115900896 - DE(Corr)= -0.11590103E-01 E(CORR)= -161.86958604 Delta= 3.19D-07 - NORM(A)= 0.10014646D+01 + Norm of the A-vectors is 1.4379477D-05 conv= 1.00D-05. + RLE energy= -0.2696366950 + DE(Corr)= -0.26963671 E(CORR)= -162.12763373 Delta= 1.54D-07 + NORM(A)= 0.10129250D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. - Norm of the A-vectors is 1.4606211D-06 conv= 1.00D-05. - RLE energy= -0.0115900904 - DE(Corr)= -0.11590087E-01 E(CORR)= -161.86958603 Delta= 1.67D-08 - NORM(A)= 0.10014646D+01 - CI/CC converged in 9 iterations to DelEn= 1.67D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05 - Largest amplitude= 1.30D-02 - Time for triples= 27.35 seconds. - T4(CCSD)= -0.24806000D-03 - T5(CCSD)= 0.20095062D-04 - CCSD(T)= -0.16186981399D+03 + Norm of the A-vectors is 4.2480200D-06 conv= 1.00D-05. + RLE energy= -0.2696366983 + DE(Corr)= -0.26963668 E(CORR)= -162.12763371 Delta= 2.75D-08 + NORM(A)= 0.10129250D+01 + CI/CC converged in 9 iterations to DelEn= 2.75D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05 + Largest amplitude= 2.27D-02 + Time for triples= 42.47 seconds. + T4(CCSD)= -0.33085640D-02 + T5(CCSD)= 0.97093964D-04 + CCSD(T)= -0.16213084518D+03 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 32.5 + Leave Link 913 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 45.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -588,737 +690,2005 @@ Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) - (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (EG) - (T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A) - (A2U) (?A) (A1G) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) + (EG) (T2G) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) + (?A) (?A) (?A) (A2U) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) The electronic state is 2-A1G. - Alpha occ. eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972 + Alpha occ. eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005 Alpha occ. eigenvalues -- -0.18212 - Alpha virt. eigenvalues -- 0.01845 0.01845 0.01845 0.08260 0.08260 - Alpha virt. eigenvalues -- 0.08260 0.10374 0.17013 0.17013 0.17013 - Alpha virt. eigenvalues -- 0.17013 0.17013 0.31500 0.31500 0.31500 - Alpha virt. eigenvalues -- 0.52377 0.52377 0.52377 0.52377 0.52377 - Alpha virt. eigenvalues -- 0.56368 0.56368 0.56368 0.56368 0.56368 - Alpha virt. eigenvalues -- 0.56368 0.56368 1.71655 + Alpha virt. eigenvalues -- 0.01844 0.01844 0.01844 0.08243 0.08243 + Alpha virt. eigenvalues -- 0.08243 0.10066 0.16997 0.16997 0.16997 + Alpha virt. eigenvalues -- 0.16997 0.16997 0.31240 0.31240 0.31240 + Alpha virt. eigenvalues -- 0.52099 0.52099 0.52099 0.52099 0.52099 + Alpha virt. eigenvalues -- 0.56367 0.56367 0.56367 0.56367 0.56367 + Alpha virt. eigenvalues -- 0.56367 0.56367 0.99928 1.71587 1.71587 + Alpha virt. eigenvalues -- 1.71587 3.49506 3.49506 3.49506 3.49506 + Alpha virt. eigenvalues -- 3.49506 4.85218 8.38131 8.38131 8.38131 + Alpha virt. eigenvalues -- 12.48520 12.48520 12.48520 12.48520 12.48520 + Alpha virt. eigenvalues -- 12.48520 12.48520 14.69334 14.69334 14.69334 + Alpha virt. eigenvalues -- 14.69334 14.69334 25.27069 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O - Eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972 - 1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000 - 2 2S 0.00088 0.82071 0.00000 0.00000 0.00000 - 3 3S -0.00001 0.00406 0.00000 0.00000 0.00000 - 4 4S 0.00021 0.24520 0.00000 0.00000 0.00000 - 5 5S 0.00000 -0.00128 0.00000 0.00000 0.00000 - 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99939 - 7 6PY 0.00000 0.00000 0.00000 0.99939 0.00000 - 8 6PZ 0.00000 0.00000 0.99939 0.00000 0.00000 - 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00229 - 10 7PY 0.00000 0.00000 0.00000 0.00229 0.00000 - 11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000 - 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00200 - 13 8PY 0.00000 0.00000 0.00000 0.00200 0.00000 - 14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000 - 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00078 - 16 9PY 0.00000 0.00000 0.00000 -0.00078 0.00000 - 17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000 - 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005 + 1 1 Na 1S 0.99975 -0.24546 0.00000 0.00000 0.00000 + 2 2S 0.00086 0.82053 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00413 0.00000 0.00000 0.00000 + 4 4S 0.00018 0.24459 0.00000 0.00000 0.00000 + 5 5S 0.00000 -0.00132 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00007 0.00000 0.00000 0.00000 + 7 7S 0.00004 0.00069 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.99940 0.00000 + 9 8PY 0.00000 0.00000 0.99940 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99940 + 11 9PX 0.00000 0.00000 0.00000 0.00200 0.00000 + 12 9PY 0.00000 0.00000 0.00200 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00200 + 14 10PX 0.00000 0.00000 0.00000 0.00222 0.00000 + 15 10PY 0.00000 0.00000 0.00222 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00222 + 17 11PX 0.00000 0.00000 0.00000 -0.00087 0.00000 + 18 11PY 0.00000 0.00000 -0.00087 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 + 20 12PX 0.00000 0.00000 0.00000 -0.00024 0.00000 + 21 12PY 0.00000 0.00000 -0.00024 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 + 23 13PX 0.00000 0.00000 0.00000 0.00035 0.00000 + 24 13PY 0.00000 0.00000 0.00035 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00035 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V - Eigenvalues -- -0.18212 0.01845 0.01845 0.01845 0.08260 - 1 1 Na 1S 0.03684 0.00000 0.00000 0.00000 0.00000 - 2 2S -0.14672 0.00000 0.00000 0.00000 0.00000 - 3 3S 0.62219 0.00000 0.00000 0.00000 0.00000 - 4 4S -0.15890 0.00000 0.00000 0.00000 0.00000 - 5 5S 0.47512 0.00000 0.00000 0.00000 0.00000 - 6 6PX 0.00000 0.00000 -0.04519 0.00000 -0.09373 - 7 6PY 0.00000 0.00000 0.00000 -0.04519 0.00000 - 8 6PZ 0.00000 -0.04519 0.00000 0.00000 0.00000 - 9 7PX 0.00000 0.00000 0.12774 0.00000 -0.13783 - 10 7PY 0.00000 0.00000 0.00000 0.12774 0.00000 - 11 7PZ 0.00000 0.12774 0.00000 0.00000 0.00000 - 12 8PX 0.00000 0.00000 -0.18251 0.00000 1.75352 - 13 8PY 0.00000 0.00000 0.00000 -0.18251 0.00000 - 14 8PZ 0.00000 -0.18251 0.00000 0.00000 0.00000 - 15 9PX 0.00000 0.00000 1.09124 0.00000 -1.28088 - 16 9PY 0.00000 0.00000 0.00000 1.09124 0.00000 - 17 9PZ 0.00000 1.09124 0.00000 0.00000 0.00000 - 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 10D+1 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16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 @@ -1332,12 +2702,12 @@ Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 1.000000 - Electronic spatial extent (au): = 27.1350 + Electronic spatial extent (au): = 27.1313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -12.1658 YY= -12.1658 ZZ= -12.1658 + XX= -12.1642 YY= -12.1642 ZZ= -12.1642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 @@ -1347,59 +2717,84 @@ XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -56.9150 YYYY= -56.9150 ZZZZ= -56.9150 XXXY= 0.0000 + XXXX= -56.8755 YYYY= -56.8755 ZZZZ= -56.8755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -18.9717 YYZZ= -18.9717 + ZZZY= 0.0000 XXYY= -18.9585 XXZZ= -18.9585 YYZZ= -18.9585 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 0.000000000000D+00 E-N=-3.897293234563D+02 KE= 1.618558180626D+02 - Symmetry AG KE= 1.265036110235D+02 - Symmetry B1G KE= 4.452656676842D-61 - Symmetry B2G KE= 4.572805344500D-61 - Symmetry B3G KE= 4.644580776401D-61 - Symmetry AU KE= 1.731723622738D-61 - Symmetry B1U KE= 1.178406901305D+01 - Symmetry B2U KE= 1.178406901305D+01 - Symmetry B3U KE= 1.178406901305D+01 + N-N= 0.000000000000D+00 E-N=-3.897216816469D+02 KE= 1.618523632247D+02 + Symmetry AG KE= 1.265048896227D+02 + Symmetry B1G KE= 5.163201169107D-60 + Symmetry B2G KE= 4.057696335229D-60 + Symmetry B3G KE= 5.340343635275D-60 + Symmetry AU KE= 1.115637921711D-61 + Symmetry B1U KE= 1.178249120065D+01 + Symmetry B2U KE= 1.178249120065D+01 + Symmetry B3U KE= 1.178249120065D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 (A1G)--O -40.480139 56.275104 - 2 (A1G)--O -2.800714 6.842939 - 3 (T1U)--O -1.519720 5.892035 - 4 (T1U)--O -1.519720 5.892035 - 5 (T1U)--O -1.519720 5.892035 - 6 (A1G)--O -0.182116 0.267525 - 7 (T1U)--V 0.018454 0.050113 - 8 (T1U)--V 0.018454 0.050113 - 9 (T1U)--V 0.018454 0.050113 - 10 (T1U)--V 0.082596 0.171039 - 11 (T1U)--V 0.082596 0.171039 - 12 (T1U)--V 0.082596 0.171039 - 13 (A1G)--V 0.103740 0.317323 - 14 (EG)--V 0.170133 0.200430 - 15 (T2G)--V 0.170133 0.200430 - 16 (T2G)--V 0.170133 0.200430 - 17 (EG)--V 0.170133 0.200430 - 18 (T2G)--V 0.170133 0.200430 - 19 (T1U)--V 0.314999 0.711505 - 20 (T1U)--V 0.314999 0.711505 - 21 (T1U)--V 0.314999 0.711505 - 22 (EG)--V 0.523771 0.644453 - 23 (T2G)--V 0.523771 0.644453 - 24 (T2G)--V 0.523771 0.644453 - 25 (T2G)--V 0.523771 0.644453 - 26 (EG)--V 0.523771 0.644453 - 27 V 0.563678 0.628650 - 28 V 0.563678 0.628650 - 29 V 0.563678 0.628650 - 30 V 0.563678 0.628650 - 31 V 0.563678 0.628650 - 32 (A2U)--V 0.563678 0.628650 - 33 V 0.563678 0.628650 - 34 (A1G)--V 1.716545 5.909011 - Total kinetic energy from orbitals= 1.621233429927D+02 + 1 (A1G)--O -40.480875 56.275120 + 2 (A1G)--O -2.801079 6.843644 + 3 (T1U)--O -1.520049 5.891246 + 4 (T1U)--O -1.520049 5.891246 + 5 (T1U)--O -1.520049 5.891246 + 6 (A1G)--O -0.182122 0.267362 + 7 (T1U)--V 0.018435 0.049165 + 8 (T1U)--V 0.018435 0.049165 + 9 (T1U)--V 0.018435 0.049165 + 10 (T1U)--V 0.082435 0.172964 + 11 (T1U)--V 0.082435 0.172964 + 12 (T1U)--V 0.082435 0.172964 + 13 (A1G)--V 0.100660 0.282534 + 14 (EG)--V 0.169966 0.200544 + 15 (T2G)--V 0.169966 0.200544 + 16 (T2G)--V 0.169966 0.200544 + 17 (T2G)--V 0.169966 0.200544 + 18 (EG)--V 0.169966 0.200544 + 19 (T1U)--V 0.312397 0.678432 + 20 (T1U)--V 0.312397 0.678432 + 21 (T1U)--V 0.312397 0.678432 + 22 (EG)--V 0.520985 0.652330 + 23 (T2G)--V 0.520985 0.652330 + 24 (T2G)--V 0.520985 0.652330 + 25 (EG)--V 0.520985 0.652330 + 26 (T2G)--V 0.520985 0.652330 + 27 V 0.563669 0.628687 + 28 V 0.563669 0.628687 + 29 V 0.563669 0.628687 + 30 (A2U)--V 0.563669 0.628687 + 31 V 0.563669 0.628687 + 32 V 0.563669 0.628687 + 33 V 0.563669 0.628687 + 34 (A1G)--V 0.999277 2.826458 + 35 (T1U)--V 1.715870 4.318391 + 36 (T1U)--V 1.715870 4.318391 + 37 (T1U)--V 1.715870 4.318391 + 38 (EG)--V 3.495056 5.435346 + 39 (T2G)--V 3.495056 5.435346 + 40 (T2G)--V 3.495056 5.435346 + 41 (EG)--V 3.495056 5.435346 + 42 (T2G)--V 3.495056 5.435346 + 43 (A1G)--V 4.852181 10.974772 + 44 (T1U)--V 8.381311 20.299282 + 45 (T1U)--V 8.381311 20.299282 + 46 (T1U)--V 8.381311 20.299282 + 47 V 12.485202 15.595091 + 48 V 12.485202 15.595091 + 49 V 12.485202 15.595091 + 50 V 12.485202 15.595091 + 51 V 12.485202 15.595091 + 52 V 12.485202 15.595091 + 53 (A2U)--V 12.485202 15.595091 + 54 (T2G)--V 14.693343 21.782582 + 55 (T2G)--V 14.693343 21.782582 + 56 (T2G)--V 14.693343 21.782582 + 57 (EG)--V 14.693343 21.782582 + 58 (EG)--V 14.693343 21.782582 + 59 (A1G)--V 25.270690 73.663331 + Total kinetic energy from orbitals= 1.621197249630D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Na(23) 0.52503 621.12081 221.63134 207.18360 + 1 Na(23) 0.52370 619.55233 221.07167 206.66041 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR @@ -1426,21 +2821,19 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 601 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Na1(2)\LOOS\27-Mar-2019 - \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ - \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8579959\MP2=-161 - .8686328\MP3=-161.8691865\PUHF=-161.8579959\PMP2-0=-161.8686328\MP4SDQ - =-161.8695415\CCSD=-161.869586\CCSD(T)=-161.869814\RMSD=2.697e-09\PG=O - H [O(Na1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857997\MP2=-162.1234445\ + MP3=-162.1269516\PUHF=-161.857997\PMP2-0=-162.1234445\MP4SDQ=-162.1277 + 198\CCSD=-162.1276337\CCSD(T)=-162.1308452\RMSD=6.907e-09\PG=OH [O(Na1 + )]\\@ - LAW OF COMPENSATION: - NO CALCULATION IS EVER A COMPLETE FAILURE; IT - CAN ALWAYS SERVE AS A BAD EXAMPLE. + HE THAT RISETH LATE MUST TROT ALL DAY. - -- ANON - Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds. - File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 12:55:23 2019. + -- BENJAMIN FRANKLIN + Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:18:09 2019. diff --git a/G09/Mixed_core/Molecules/vdz/BeH.out b/G09/Mixed_core/Molecules/vdz/BeH.out index e70515e..3cf5e21 100644 --- a/G09/Mixed_core/Molecules/vdz/BeH.out +++ b/G09/Mixed_core/Molecules/vdz/BeH.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=BeH.inp Output=BeH.out + AtFile(1): Be.gbs + AtFile(1): H.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8799.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 13:02:49 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:26:37 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +118,7 @@ NQMom= 5.2880000 0.0000000 NMagM= -1.1779000 2.7928460 AtZNuc= 4.0000000 1.0000000 - Leave Link 101 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +143,55 @@ 2 1 0 0.000000 0.000000 -1.075046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 - Leave Link 202 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04 + Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03 + Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02 + Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02 + Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01 + Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01 + Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01 + Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02 + S 8 1.00 + Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04 + Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04 + Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03 + Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02 + Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02 + Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01 + Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01 + Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01 + S 1 1.00 + Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02 + Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01 + Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01 + P 1 1.00 + Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 3 1.00 + Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02 + Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01 + Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01 + S 1 1.00 + Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.2700000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 2 primitive shells out of 27 were deleted. + Ernie: 2 primitive shells out of 29 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 0.2940000000D+04 0.6808458737D-03 @@ -165,31 +211,35 @@ 0.1811000000D+00 0.1094969306D+01 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 0.5890000000D-01 0.1000000000D+01 - Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.1860000000D+01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 0.3619000000D+01 0.4556067900D-01 0.7110000000D+00 0.2650676513D+00 0.1951000000D+00 0.8035964108D+00 - Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 0.6018000000D-01 0.1000000000D+01 - Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 + 0.6163000000D+01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 0.2380000000D+00 0.1000000000D+01 - Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.031542263251 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 - Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.031542263251 0.1220000000D+00 0.1000000000D+01 - Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.031542263251 0.7270000000D+00 0.1000000000D+01 - There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. - There are 4 symmetry adapted cartesian basis functions of B1 symmetry. - There are 4 symmetry adapted cartesian basis functions of B2 symmetry. - There are 10 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. - There are 4 symmetry adapted basis functions of B1 symmetry. - There are 4 symmetry adapted basis functions of B2 symmetry. - 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 23 basis functions, 44 primitive gaussians, 24 cartesian basis functions 3 alpha electrons 2 beta electrons nuclear repulsion energy 1.5751579762 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -199,17 +249,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4 - NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 - Leave Link 302 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 23 RedAO= T EigKep= 7.36D-02 NBF= 12 1 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 + Leave Link 302 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -220,21 +270,22 @@ 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= -15.1059900525107 + Harris En= -15.1086052707257 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) - (DLTA) (SG) (SG) (PI) (PI) (SG) + (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) The electronic state of the initial guess is 2-SG. - Leave Link 401 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.1 (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=868738. - IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 - LenX= 33522678 LenY= 33521796 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=890660. + IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 + LenX= 33510451 LenY= 33509434 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. @@ -242,168 +293,156 @@ 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -15.1364074205373 - DIIS: error= 2.67D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02 - ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03 - IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + E= -15.1340033602511 + DIIS: error= 4.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1340033602511 IErMin= 1 ErrMin= 4.04D-02 + ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02 + IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01 + RMSDP=9.63D-03 MaxDP=1.63D-01 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: - E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T - DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02 - ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03 - IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 - Coeff-Com: -0.739D+00 0.174D+01 + E= -15.1406863186508 Delta-E= -0.006682958400 Rises=F Damp=T + DIIS: error= 2.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1406863186508 IErMin= 2 ErrMin= 2.05D-02 + ErrMax= 2.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 2.44D-02 + IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01 + Coeff-Com: -0.907D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.656D+00 0.166D+01 + Coeff: -0.721D+00 0.172D+01 Gap= 0.131 Goal= None Shift= 0.000 - RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02 + RMSDP=5.39D-03 MaxDP=6.91D-02 DE=-6.68D-03 OVMax= 7.67D-02 Cycle 3 Pass 1 IDiag 1: - E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F - DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03 - ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03 - IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 - Coeff-Com: -0.492D+00 0.906D+00 0.586D+00 + E= -15.1477302364917 Delta-E= -0.007043917841 Rises=F Damp=F + DIIS: error= 7.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1477302364917 IErMin= 3 ErrMin= 7.39D-03 + ErrMax= 7.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-04 BMatP= 6.07D-03 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.39D-02 + Coeff-Com: -0.486D+00 0.923D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.448D+00 0.825D+00 0.623D+00 + Coeff: -0.451D+00 0.855D+00 0.596D+00 Gap= 0.134 Goal= None Shift= 0.000 - RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02 + RMSDP=4.82D-03 MaxDP=8.74D-02 DE=-7.04D-03 OVMax= 4.32D-02 Cycle 4 Pass 1 IDiag 1: - E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F - DIIS: error= 4.44D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03 - ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04 - IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 - Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00 + E= -15.1492192812562 Delta-E= -0.001489044765 Rises=F Damp=F + DIIS: error= 4.00D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1492192812562 IErMin= 4 ErrMin= 4.00D-03 + ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 6.07D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 + Coeff-Com: -0.235D+00 0.452D+00-0.136D+00 0.919D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00 + Coeff: -0.226D+00 0.434D+00-0.130D+00 0.922D+00 Gap= 0.134 Goal= None Shift= 0.000 - RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02 + RMSDP=1.47D-03 MaxDP=2.64D-02 DE=-1.49D-03 OVMax= 1.61D-02 Cycle 5 Pass 1 IDiag 1: - E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F - DIIS: error= 2.85D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03 - ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 - Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01 + E= -15.1494956569233 Delta-E= -0.000276375667 Rises=F Damp=F + DIIS: error= 2.13D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1494956569233 IErMin= 5 ErrMin= 2.13D-03 + ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.30D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 + Coeff-Com: 0.155D-01-0.285D-01 0.359D-02-0.122D+01 0.223D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01 + Coeff: 0.152D-01-0.279D-01 0.351D-02-0.119D+01 0.220D+01 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02 + RMSDP=1.74D-03 MaxDP=3.02D-02 DE=-2.76D-04 OVMax= 1.93D-02 Cycle 6 Pass 1 IDiag 1: - E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F - DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05 - ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 - Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + E= -15.1496017363640 Delta-E= -0.000106079441 Rises=F Damp=F + DIIS: error= 1.31D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1496017363640 IErMin= 6 ErrMin= 1.31D-04 + ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 + Coeff-Com: 0.227D-02-0.477D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.227D-02-0.476D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04 + RMSDP=1.20D-04 MaxDP=2.00D-03 DE=-1.06D-04 OVMax= 1.20D-03 Cycle 7 Pass 1 IDiag 1: - E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F - DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06 - ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09 + E= -15.1496023149101 Delta-E= -0.000000578546 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1496023149101 IErMin= 7 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 - Coeff-Com: 0.107D+01 - Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 - Coeff: 0.107D+01 + Coeff-Com: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00 + Coeff: 0.122D+01 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05 + RMSDP=1.07D-05 MaxDP=1.63D-04 DE=-5.79D-07 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: - E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F - DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06 - ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10 + E= -15.1496023226787 Delta-E= -0.000000007769 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1496023226787 IErMin= 8 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 - Coeff-Com: -0.239D+00 0.123D+01 - Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 - Coeff: -0.239D+00 0.123D+01 + Coeff-Com: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01 + Coeff-Com: -0.267D+00 0.125D+01 + Coeff: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01 + Coeff: -0.267D+00 0.125D+01 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05 + RMSDP=9.72D-07 MaxDP=9.90D-06 DE=-7.77D-09 OVMax= 1.11D-05 Cycle 9 Pass 1 IDiag 1: - E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08 - ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11 + E= -15.1496023227360 Delta-E= -0.000000000057 Rises=F Damp=F + DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1496023227360 IErMin= 9 ErrMin= 2.93D-07 + ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 - Coeff-Com: 0.484D-01-0.367D+00 0.132D+01 - Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 - Coeff: 0.484D-01-0.367D+00 0.132D+01 + Coeff-Com: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03 + Coeff-Com: 0.404D-01-0.191D+00 0.115D+01 + Coeff: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03 + Coeff: 0.404D-01-0.191D+00 0.115D+01 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06 + RMSDP=3.09D-07 MaxDP=5.26D-06 DE=-5.73D-11 OVMax= 3.30D-06 Cycle 10 Pass 1 IDiag 1: - E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 7.30D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08 - ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13 + E= -15.1496023227384 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 7.72D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1496023227384 IErMin=10 ErrMin= 7.72D-08 + ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 - Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 - Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 - Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Coeff-Com: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03 + Coeff-Com: -0.368D-02 0.885D-02-0.148D+00 0.114D+01 + Coeff: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03 + Coeff: -0.368D-02 0.885D-02-0.148D+00 0.114D+01 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07 + RMSDP=5.59D-08 MaxDP=9.00D-07 DE=-2.41D-12 OVMax= 6.23D-07 Cycle 11 Pass 1 IDiag 1: - E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.30D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08 - ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14 + E= -15.1496023227386 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.40D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1496023227386 IErMin=11 ErrMin= 7.40D-09 + ErrMax= 7.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-16 BMatP= 5.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 - Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 - Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 - Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Coeff-Com: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04 + Coeff-Com: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01 + Coeff: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04 + Coeff: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01 Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08 + RMSDP=5.19D-09 MaxDP=8.12D-08 DE=-1.49D-13 OVMax= 6.00D-08 - Cycle 12 Pass 1 IDiag 1: - E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 2.40D-10 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10 - ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 - Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 - Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 - Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10 - - SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles - NFock= 12 Conv=0.13D-09 -V/T= 2.0004 + SCF Done: E(ROHF) = -15.1496023227 A.U. after 11 cycles + NFock= 11 Conv=0.52D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00 + KE= 1.513650590052D+01 PE=-3.791180738895D+01 EE= 6.050541189469D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -415,19 +454,19 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Range of M.O.s used for correlation: 1 19 - NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0 - NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17 - Singles contribution to E2= -0.1433618062D-03 - Leave Link 801 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 23 NOA= 3 NOB= 2 NVA= 20 NVB= 21 + Singles contribution to E2= -0.1500383508D-03 + Leave Link 801 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 3 LenV= 33383479 - LASXX= 2436 LTotXX= 2436 LenRXX= 2436 - LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970 - NonZer= 13338 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 735302 + ModeAB= 2 MOrb= 3 LenV= 33379494 + LASXX= 4557 LTotXX= 4557 LenRXX= 4557 + LTotAB= 5658 MaxLAS= 20700 LenRXY= 20700 + NonZer= 22563 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 746153 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. @@ -436,11 +475,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33383479 - LASXX= 1709 LTotXX= 1709 LenRXX= 7980 - LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489 - NonZer= 8892 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 730365 + ModeAB= 2 MOrb= 2 LenV= 33379494 + LASXX= 3160 LTotXX= 3160 LenRXX= 13800 + LTotAB= 2816 MaxLAS= 13800 LenRXY= 2816 + NonZer= 15042 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737512 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -450,24 +489,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7862374596D-03 E2= -0.1288267651D-02 - alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01 - beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04 - ANorm= 0.1006776995D+01 - E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02 + alpha-alpha T2 = 0.8323118930D-03 E2= -0.1716100007D-02 + alpha-beta T2 = 0.1390557096D-01 E2= -0.5724087290D-01 + beta-beta T2 = 0.1564996273D-04 E2= -0.1924230398D-03 + ANorm= 0.1007429610D+01 + E2 = -0.5929943429D-01 EUMP2 = -0.15208901757032D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02 - Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.15149602323D+02 E(PMP2)= -0.15208901757D+02 + Leave Link 804 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=840442. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -478,103 +517,135 @@ NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - MP4(R+Q)= 0.78001837D-02 + MP4(R+Q)= 0.11012758D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05. - RLE energy= -0.0280886201 - E3= -0.74236735D-02 EROMP3= -0.15185321165D+02 - E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02 + Norm of the A-vectors is 3.7107095D-03 conv= 1.00D-05. + RLE energy= -0.0588650692 + E3= -0.10571405D-01 EROMP3= -0.15219473162D+02 + E4(SDQ)= -0.23382693D-02 ROMP4(SDQ)= -0.15221811432D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705 - NORM(A)= 0.10065638D+01 + DE(Corr)= -0.58861778E-01 E(Corr)= -15.208464100 + NORM(A)= 0.10071986D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05. - RLE energy= -0.0286591097 - DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03 - NORM(A)= 0.10068678D+01 + Norm of the A-vectors is 6.6367368D-02 conv= 1.00D-05. + RLE energy= -0.0596979357 + DE(Corr)= -0.69328421E-01 E(CORR)= -15.218930743 Delta=-1.05D-02 + NORM(A)= 0.10075193D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05. - RLE energy= -0.0305884532 - DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04 - NORM(A)= 0.10080693D+01 + Norm of the A-vectors is 6.3043815D-02 conv= 1.00D-05. + RLE energy= -0.0786209190 + DE(Corr)= -0.69528516E-01 E(CORR)= -15.219130839 Delta=-2.00D-04 + NORM(A)= 0.10198855D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05. - RLE energy= -0.0533021354 - DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04 - NORM(A)= 0.10374731D+01 + Norm of the A-vectors is 2.4335330D-02 conv= 1.00D-05. + RLE energy= -0.9931012243 + DE(Corr)= -0.74560367E-01 E(CORR)= -15.224162690 Delta=-5.03D-03 + NORM(A)= 0.48871296D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05. - RLE energy= -0.0477325780 - DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03 - NORM(A)= 0.10278081D+01 + Norm of the A-vectors is 7.4516310D+00 conv= 1.00D-05. + RLE energy= 0.5046123107 + DE(Corr)= -0.34550174E-01 E(CORR)= -15.184152496 Delta= 4.00D-02 + NORM(A)= 0.27681592D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05. - RLE energy= -0.0390654704 - DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03 - NORM(A)= 0.10161362D+01 + Norm of the A-vectors is 1.7215441D+00 conv= 1.00D-05. + RLE energy= -0.0745385536 + DE(Corr)= 0.16925194 E(CORR)= -14.980350383 Delta= 2.04D-01 + NORM(A)= 0.10180403D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05. - RLE energy= -0.0392775127 - DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03 - NORM(A)= 0.10165852D+01 + Norm of the A-vectors is 9.7079409D-03 conv= 1.00D-05. + RLE energy= -0.0731781416 + DE(Corr)= -0.73752776E-01 E(CORR)= -15.223355099 Delta=-2.43D-01 + NORM(A)= 0.10161935D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05. - RLE energy= -0.0391396039 - DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05 - NORM(A)= 0.10162964D+01 + Norm of the A-vectors is 4.5889075D-03 conv= 1.00D-05. + RLE energy= -0.0725511723 + DE(Corr)= -0.73259419E-01 E(CORR)= -15.222861741 Delta= 4.93D-04 + NORM(A)= 0.10154164D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05. - RLE energy= -0.0391608049 - DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05 - NORM(A)= 0.10163407D+01 + Norm of the A-vectors is 6.5941586D-03 conv= 1.00D-05. + RLE energy= -0.0725980738 + DE(Corr)= -0.73033857E-01 E(CORR)= -15.222636180 Delta= 2.26D-04 + NORM(A)= 0.10155322D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05. - RLE energy= -0.0391606196 - DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06 - NORM(A)= 0.10163403D+01 + Norm of the A-vectors is 6.1766888D-03 conv= 1.00D-05. + RLE energy= -0.0733722901 + DE(Corr)= -0.73059510E-01 E(CORR)= -15.222661833 Delta=-2.57D-05 + NORM(A)= 0.10170242D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05. - RLE energy= -0.0391606692 - DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08 - NORM(A)= 0.10163404D+01 - CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05 - Largest amplitude= 4.01D-02 - Time for triples= 1.43 seconds. - T4(CCSD)= -0.41764780D-03 - T5(CCSD)= -0.40713747D-05 - CCSD(T)= -0.15189023417D+02 + Norm of the A-vectors is 6.6196688D-04 conv= 1.00D-05. + RLE energy= -0.0734258126 + DE(Corr)= -0.73402554E-01 E(CORR)= -15.223004877 Delta=-3.43D-04 + NORM(A)= 0.10171487D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.7011341D-04 conv= 1.00D-05. + RLE energy= -0.0734282786 + DE(Corr)= -0.73427222E-01 E(CORR)= -15.223029544 Delta=-2.47D-05 + NORM(A)= 0.10171530D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.2232508D-05 conv= 1.00D-05. + RLE energy= -0.0734280901 + DE(Corr)= -0.73428028E-01 E(CORR)= -15.223030351 Delta=-8.06D-07 + NORM(A)= 0.10171533D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.6054489D-05 conv= 1.00D-05. + RLE energy= -0.0734279945 + DE(Corr)= -0.73427985E-01 E(CORR)= -15.223030308 Delta= 4.25D-08 + NORM(A)= 0.10171534D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.1408001D-06 conv= 1.00D-05. + RLE energy= -0.0734279801 + DE(Corr)= -0.73427963E-01 E(CORR)= -15.223030286 Delta= 2.23D-08 + NORM(A)= 0.10171535D+01 + CI/CC converged in 15 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 5.14D-06 Conv= 1.00D-05 + Largest amplitude= 3.98D-02 + Time for triples= 0.51 seconds. + T4(CCSD)= -0.47604101D-03 + T5(CCSD)= -0.76105494D-06 + CCSD(T)= -0.15223507088D+02 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7 + Leave Link 913 at Tue Apr 9 11:26:45 2019, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -587,348 +658,459 @@ Orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) - (DLTA) (SG) (SG) (PI) (PI) (SG) + (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) The electronic state is 2-SG. - Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971 - Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408 - Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742 - Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252 - Alpha virt. eigenvalues -- 2.27779 + Alpha occ. eigenvalues -- -4.71853 -0.48244 -0.30987 + Alpha virt. eigenvalues -- 0.04955 0.04955 0.17107 0.26064 0.34340 + Alpha virt. eigenvalues -- 0.34340 0.36489 0.61094 0.61094 0.63729 + Alpha virt. eigenvalues -- 0.63729 0.67653 1.17734 1.81243 1.81243 + Alpha virt. eigenvalues -- 2.27163 8.23423 10.04090 10.04090 10.27684 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V - Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970 - 1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000 - 2 2S 0.01271 0.27579 0.37305 0.00000 0.00000 - 3 3S -0.00449 0.14738 0.45150 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033 - 5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000 - 6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647 - 8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000 - 9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000 - 10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703 - 12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000 - 16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068 - 18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000 - 19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000 + Eigenvalues -- -4.71853 -0.48244 -0.30987 0.04955 0.04955 + 1 1 Be 1S 0.99800 -0.12453 -0.12851 0.00000 0.00000 + 2 2S 0.01280 0.27374 0.37482 0.00000 0.00000 + 3 3S -0.00437 0.14705 0.45084 0.00000 0.00000 + 4 4S 0.00039 -0.00318 0.00196 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.27890 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.27890 + 7 5PZ 0.00102 -0.24179 0.43365 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.80737 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.80737 + 10 6PZ -0.00063 -0.04393 0.25777 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00312 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00312 + 13 7PZ 0.00043 -0.00255 0.00084 0.00000 0.00000 + 14 8D 0 0.00020 0.03608 0.01961 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00699 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00699 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00170 0.39990 -0.12319 0.00000 0.00000 + 20 2S 0.00009 0.22909 -0.07558 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.01073 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.01073 + 23 3PZ 0.00122 0.02324 -0.00437 0.00000 0.00000 6 7 8 9 10 V V V V V - Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210 - 1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470 - 2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327 - 3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144 - 4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000 - 5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000 - 6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124 - 7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000 - 8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000 - 9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903 - 10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564 - 11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000 - 12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230 - 16 2S 1.73297 0.00907 0.00000 0.00000 1.60740 - 17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000 - 18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000 - 19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119 + Eigenvalues -- 0.17107 0.26064 0.34340 0.34340 0.36489 + 1 1 Be 1S 0.01709 -0.13873 0.00000 0.00000 0.06015 + 2 2S -0.25715 1.51595 0.00000 0.00000 -0.64837 + 3 3S 1.72379 -1.28675 0.00000 0.00000 -0.62567 + 4 4S -0.02998 0.14248 0.00000 0.00000 -0.06241 + 5 5PX 0.00000 0.00000 0.00000 1.20450 0.00000 + 6 5PY 0.00000 0.00000 1.20450 0.00000 0.00000 + 7 5PZ 0.07460 0.38213 0.00000 0.00000 1.06077 + 8 6PX 0.00000 0.00000 0.00000 -0.94227 0.00000 + 9 6PY 0.00000 0.00000 -0.94227 0.00000 0.00000 + 10 6PZ -1.61532 -0.65255 0.00000 0.00000 0.07814 + 11 7PX 0.00000 0.00000 0.00000 -0.00736 0.00000 + 12 7PY 0.00000 0.00000 -0.00736 0.00000 0.00000 + 13 7PZ 0.00142 -0.00247 0.00000 0.00000 -0.00859 + 14 8D 0 0.05638 -0.00078 0.00000 0.00000 0.13996 + 15 8D+1 0.00000 0.00000 0.00000 0.00962 0.00000 + 16 8D-1 0.00000 0.00000 0.00962 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.14224 -0.01578 0.00000 0.00000 -0.04574 + 20 2S -1.70746 -0.27657 0.00000 0.00000 1.64392 + 21 3PX 0.00000 0.00000 0.00000 0.02251 0.00000 + 22 3PY 0.00000 0.00000 0.02251 0.00000 0.00000 + 23 3PZ -0.03219 -0.00609 0.00000 0.00000 -0.01635 11 12 13 14 15 V V V V V - Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880 - 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990 - 2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659 - 3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334 - 4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734 - 7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333 - 11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 - 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454 - 16 2S 0.00000 0.00000 0.00000 0.00000 2.80762 - 17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000 - 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149 - 16 17 18 19 - 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1 1 Be 1S 2.04193 - 2 2S -0.01535 0.29161 - 3 3S -0.01723 0.20408 0.24733 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000 - 16 2S -0.00621 0.06019 0.02327 0.00000 0.00000 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000 + 1 1 Be 1S 2.03953 + 2 2S -0.01512 0.29068 + 3 3S -0.01716 0.20389 0.24654 + 4 4S 0.00122 -0.00023 -0.00001 0.00002 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00376 0.06158 0.02065 -0.00016 0.00000 + 20 2S -0.00616 0.06022 0.02339 -0.00026 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ -0.00020 0.00264 0.00042 -0.00001 0.00000 6 7 8 9 10 - 6 4PZ 0.30708 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.07915 0.00000 0.00000 0.07078 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365 - 16 2S 0.06580 0.00000 0.00000 0.02310 0.00339 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.30497 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.07861 0.00000 0.00000 0.07031 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00028 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.12260 0.00000 0.00000 0.02482 + 20 2S 0.00000 0.06635 0.00000 0.00000 0.02325 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00361 0.00000 0.00000 -0.00013 11 12 13 14 15 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450 - 16 2S 0.00000 0.00000 0.00000 0.00000 0.13004 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 17 18 19 - 16 2S 0.10780 - 17 3PX 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 - 19 3PZ 0.00000 0.00000 0.00000 0.00104 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00299 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00004 0.01335 0.00000 + 20 2S 0.00000 0.00000 0.00002 0.00335 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.33503 + 20 2S 0.00000 0.00000 0.00000 0.13186 0.11068 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00110 Gross orbital populations: Total Alpha Beta Spin - 1 1 Be 1S 1.99908 0.99988 0.99921 0.00067 - 2 2S 0.60530 0.42019 0.18511 0.23507 - 3 3S 0.47853 0.38418 0.09434 0.28984 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.57875 0.43780 0.14096 0.29684 - 7 5PX 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.19794 0.17705 0.02089 0.15615 - 10 6D 0 0.02024 0.00954 0.01070 -0.00116 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.70542 0.36495 0.34047 0.02448 - 16 2S 0.40736 0.20275 0.20462 -0.00187 - 17 3PX 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00737 0.00367 0.00370 -0.00003 + 1 1 Be 1S 1.99835 0.99952 0.99883 0.00068 + 2 2S 0.60365 0.42002 0.18363 0.23639 + 3 3S 0.47772 0.38355 0.09416 0.28939 + 4 4S 0.00057 0.00033 0.00024 0.00008 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.57642 0.43640 0.14002 0.29637 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.19686 0.17627 0.02059 0.15568 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00036 0.00022 0.00015 0.00007 + 14 8D 0 0.01981 0.00932 0.01049 -0.00117 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70600 0.36523 0.34078 0.02445 + 20 2S 0.41271 0.20540 0.20731 -0.00191 + 21 3PX 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00755 0.00376 0.00379 -0.00003 Condensed to atoms (all electrons): 1 2 - 1 Be 3.463109 0.416740 - 2 H 0.416740 0.703411 + 1 Be 3.458012 0.415728 + 2 H 0.415728 0.710533 Atomic-Atomic Spin Densities. 1 2 - 1 Be 0.988089 -0.010668 - 2 H -0.010668 0.033246 + 1 Be 0.988645 -0.011153 + 2 H -0.011153 0.033660 Mulliken charges and spin densities: 1 2 - 1 Be 0.120151 0.977421 - 2 H -0.120151 0.022579 + 1 Be 0.126261 0.977493 + 2 H -0.126261 0.022507 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 1.000000 - Electronic spatial extent (au): = 23.3234 + Electronic spatial extent (au): = 23.3296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347 + X= 0.0000 Y= 0.0000 Z= 0.2468 Tot= 0.2468 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -6.6385 YY= -6.6385 ZZ= -11.1548 + XX= -6.6377 YY= -6.6377 ZZ= -11.1647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.5054 YY= 1.5054 ZZ= -3.0109 + XX= 1.5090 YY= 1.5090 ZZ= -3.0180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000 - XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -1.1296 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0731 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.1166 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1166 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000 + XXXX= -12.6472 YYYY= -12.6472 ZZZZ= -42.1521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457 + ZZZY= 0.0000 XXYY= -4.2157 XXZZ= -9.0442 YYZZ= -9.0442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01 - Symmetry A1 KE= 1.514339738119D+01 - Symmetry A2 KE=-4.093125882290D-52 + N-N= 1.575157976226D+00 E-N=-3.791180738534D+01 KE= 1.513650590052D+01 + Symmetry A1 KE= 1.513650590052D+01 + Symmetry A2 KE= 4.093125882290D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -4.718115 6.779389 - 2 O -0.482347 0.554985 - 3 O -0.309713 0.474650 - 4 V 0.049696 0.216941 - 5 V 0.049696 0.216941 - 6 V 0.171665 0.253510 - 7 V 0.280290 0.625791 - 8 V 0.344081 0.837297 - 9 V 0.344081 0.837297 - 10 V 0.372100 0.781803 - 11 V 0.611028 0.834307 - 12 V 0.611028 0.834307 - 13 V 0.637419 0.833000 - 14 V 0.637419 0.833000 - 15 V 0.678798 0.986140 - 16 V 1.177950 1.915966 - 17 V 1.812520 2.108707 - 18 V 1.812520 2.108707 - 19 V 2.277787 2.794780 - Total kinetic energy from orbitals= 1.561804699664D+01 + 1 O -4.718530 6.776929 + 2 O -0.482442 0.552629 + 3 O -0.309874 0.477389 + 4 V 0.049554 0.217874 + 5 V 0.049554 0.217874 + 6 V 0.171071 0.257006 + 7 V 0.260639 0.735615 + 8 V 0.343405 0.827306 + 9 V 0.343405 0.827306 + 10 V 0.364891 0.790629 + 11 V 0.610944 0.834306 + 12 V 0.610944 0.834306 + 13 V 0.637288 0.833000 + 14 V 0.637288 0.833000 + 15 V 0.676529 0.978448 + 16 V 1.177340 1.926662 + 17 V 1.812426 2.109460 + 18 V 1.812426 2.109460 + 19 V 2.271632 2.796971 + 20 V 8.234235 20.281403 + 21 V 10.040903 15.731454 + 22 V 10.040903 15.731454 + 23 V 10.276844 15.939164 + Total kinetic energy from orbitals= 1.561389466720D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785 - 2 H(1) 0.01378 61.59549 21.97880 20.54604 + 1 Be(9) 0.26899 -169.03549 -60.31606 -56.38417 + 2 H(1) 0.01377 61.53579 21.95750 20.52613 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- - 1 Atom -0.056993 -0.056993 0.113986 - 2 Atom -0.011221 -0.011221 0.022443 + 1 Atom -0.057746 -0.057746 0.115492 + 2 Atom -0.011227 -0.011227 0.022453 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- @@ -943,33 +1125,32 @@ Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000 - 1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000 - Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000 + Baa -0.0577 4.331 1.546 1.445 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0577 4.331 1.546 1.445 0.0000 1.0000 0.0000 + Bcc 0.1155 -8.663 -3.091 -2.890 0.0000 0.0000 1.0000 - Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000 - 2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000 - Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000 + Baa -0.0112 -5.990 -2.137 -1.998 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0112 -5.990 -2.137 -1.998 0.0000 1.0000 0.0000 + Bcc 0.0225 11.980 4.275 3.996 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20 - 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G - 2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1 - 494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177 - 8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26 - 6e-10\PG=C*V [C*(H1Be1)]\\@ + 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Be + \H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1496023\MP + 2=-15.2089018\MP3=-15.2194732\PUHF=-15.1496023\PMP2-0=-15.2089018\MP4S + DQ=-15.2218114\CCSD=-15.2230303\CCSD(T)=-15.2235071\RMSD=5.189e-09\PG= + C*V [C*(H1Be1)]\\@ - THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; - MORE BEAUTIFUL THAN IT IS USEFUL; - IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. - - -- THOREAU - Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. + WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A + WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING + CONFUSION, INEFFICIENCY, AND DEMORALIZATION. + -- PETRONIUS ARBITER, 210 B.C. + Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 13:02:59 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:26:46 2019. diff --git a/G09/Mixed_core/Molecules/vdz/Li2.out b/G09/Mixed_core/Molecules/vdz/Li2.out index d964e9e..31a104c 100644 --- a/G09/Mixed_core/Molecules/vdz/Li2.out +++ b/G09/Mixed_core/Molecules/vdz/Li2.out @@ -1,9 +1,10 @@ Entering Gaussian System, Link 0=g09 Input=Li2.inp Output=Li2.out + AtFile(1): Li.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2775.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2776. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8809.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8810. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +77,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 13:43:53 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:26:46 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +117,7 @@ NQMom= -4.0100000 -4.0100000 NMagM= 3.2564240 3.2564240 AtZNuc= 3.0000000 3.0000000 - Leave Link 101 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +142,45 @@ 2 3 0 0.000000 0.000000 -1.360640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 - Leave Link 202 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 2 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 + Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 + Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 + Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 + Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 + Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 + Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 + Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 + Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 + Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 + Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 + Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 + Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 + Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 + Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 + S 1 1.00 + Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 + Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 + Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 + P 1 1.00 + Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 44 were deleted. + Ernie: 6 primitive shells out of 48 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 0.1469000000D+04 0.7665304626D-03 @@ -164,15 +199,19 @@ 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 0.2805000000D-01 0.1000000000D+01 - Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 + 0.9060000000D+00 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 - Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 0.2403000000D-01 0.1000000000D+01 - Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 + 0.3242000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 0.1239000000D+00 0.1000000000D+01 - Atom Li2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.571236842617 0.1469000000D+04 0.7665304626D-03 0.2205000000D+03 0.5896079782D-02 0.5026000000D+02 0.2969223791D-01 @@ -180,40 +219,44 @@ 0.4581000000D+01 0.2830626900D+00 0.1580000000D+01 0.4538602439D+00 0.5640000000D+00 0.2765436939D+00 - Atom Li2 Shell 8 S 6 bf 16 - 16 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 10 S 6 bf 20 - 20 0.000000000000 0.000000000000 -2.571236842617 0.5026000000D+02 -0.7695385461D-04 0.1424000000D+02 -0.1087444359D-02 0.4581000000D+01 -0.8649382003D-02 0.1580000000D+01 -0.4703338032D-01 0.5640000000D+00 -0.1754143293D+00 0.7345000000D-01 0.1083711467D+01 - Atom Li2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.571236842617 0.2805000000D-01 0.1000000000D+01 - Atom Li2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.571236842617 + 0.9060000000D+00 0.1000000000D+01 + Atom Li2 Shell 13 P 3 bf 23 - 25 0.000000000000 0.000000000000 -2.571236842617 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 - Atom Li2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 14 P 1 bf 26 - 28 0.000000000000 0.000000000000 -2.571236842617 0.2403000000D-01 0.1000000000D+01 - Atom Li2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.571236842617 + 0.3242000000D+01 0.1000000000D+01 + Atom Li2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.571236842617 0.1239000000D+00 0.1000000000D+01 - There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. - There are 3 symmetry adapted cartesian basis functions of B2G symmetry. - There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. - There are 8 symmetry adapted cartesian basis functions of B1U symmetry. - There are 3 symmetry adapted cartesian basis functions of B2U symmetry. - There are 3 symmetry adapted cartesian basis functions of B3U symmetry. - There are 7 symmetry adapted basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. - There are 3 symmetry adapted basis functions of B2G symmetry. - There are 3 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. - There are 7 symmetry adapted basis functions of B1U symmetry. - There are 3 symmetry adapted basis functions of B2U symmetry. - There are 3 symmetry adapted basis functions of B3U symmetry. - 28 basis functions, 64 primitive gaussians, 30 cartesian basis functions + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 72 primitive gaussians, 38 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 1.7501304918 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -223,18 +266,18 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.1 (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= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3 - NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 - Leave Link 302 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1 + NBasis= 36 RedAO= T EigKep= 6.18D-03 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -245,23 +288,24 @@ 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= -14.8376167032455 + Harris En= -14.8402699289356 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) - (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) - (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2 (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=941503. - IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 - LenX= 33507269 LenY= 33505928 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1086722. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 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. @@ -269,128 +313,141 @@ 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -14.8598426286236 - DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -14.8598426286236 IErMin= 1 ErrMin= 1.16D-02 - ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 - IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 + E= -14.8566366882741 + DIIS: error= 2.52D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8566366882741 IErMin= 1 ErrMin= 2.52D-02 + ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 1.24D-02 + IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=5.19D-03 MaxDP=3.34D-02 OVMax= 9.64D-02 + RMSDP=5.55D-03 MaxDP=4.15D-02 OVMax= 1.02D-01 Cycle 2 Pass 1 IDiag 1: - E= -14.8639956660584 Delta-E= -0.004153037435 Rises=F Damp=T - DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -14.8639956660584 IErMin= 2 ErrMin= 6.88D-03 - ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.60D-03 - IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 - Coeff-Com: -0.124D+01 0.224D+01 + E= -14.8627558385810 Delta-E= -0.006119150307 Rises=F Damp=T + DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8627558385810 IErMin= 2 ErrMin= 1.33D-02 + ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.24D-02 + IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 + Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+01 0.216D+01 + Coeff: -0.975D+00 0.198D+01 Gap= 0.185 Goal= None Shift= 0.000 - RMSDP=3.69D-03 MaxDP=2.55D-02 DE=-4.15D-03 OVMax= 3.17D-02 + RMSDP=3.73D-03 MaxDP=3.10D-02 DE=-6.12D-03 OVMax= 3.01D-02 Cycle 3 Pass 1 IDiag 1: - E= -14.8697453696822 Delta-E= -0.005749703624 Rises=F Damp=F - DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -14.8697453696822 IErMin= 3 ErrMin= 1.02D-03 - ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.15D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 - Coeff-Com: 0.677D+00-0.123D+01 0.155D+01 + E= -14.8706409654069 Delta-E= -0.007885126826 Rises=F Damp=F + DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8706409654069 IErMin= 3 ErrMin= 1.06D-03 + ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.57D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 + Coeff-Com: 0.619D+00-0.117D+01 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.670D+00-0.122D+01 0.155D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=4.66D-04 MaxDP=3.08D-03 DE=-5.75D-03 OVMax= 1.35D-02 + Coeff: 0.612D+00-0.116D+01 0.155D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=4.77D-04 MaxDP=5.44D-03 DE=-7.89D-03 OVMax= 1.51D-02 Cycle 4 Pass 1 IDiag 1: - E= -14.8698191067335 Delta-E= -0.000073737051 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -14.8698191067335 IErMin= 4 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.21D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: -0.349D+00 0.637D+00-0.876D+00 0.159D+01 + E= -14.8707370597044 Delta-E= -0.000096094297 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8707370597044 IErMin= 4 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.78D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: -0.130D+00 0.249D+00-0.390D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.349D+00 0.636D+00-0.874D+00 0.159D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=8.97D-05 MaxDP=7.51D-04 DE=-7.37D-05 OVMax= 2.27D-03 + Coeff: -0.130D+00 0.249D+00-0.389D+00 0.127D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=4.90D-05 MaxDP=3.92D-04 DE=-9.61D-05 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: - E= -14.8698209642900 Delta-E= -0.000001857557 Rises=F Damp=F - DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -14.8698209642900 IErMin= 5 ErrMin= 1.39D-05 - ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.60D-07 + E= -14.8707388181280 Delta-E= -0.000001758424 Rises=F Damp=F + DIIS: error= 2.95D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8707388181280 IErMin= 5 ErrMin= 2.95D-05 + ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 - Coeff: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=1.20D-05 MaxDP=9.87D-05 DE=-1.86D-06 OVMax= 2.00D-04 + Coeff-Com: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01 + Coeff: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=2.42D-05 MaxDP=2.68D-04 DE=-1.76D-06 OVMax= 6.55D-04 Cycle 6 Pass 1 IDiag 1: - E= -14.8698209822306 Delta-E= -0.000000017941 Rises=F Damp=F - DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -14.8698209822306 IErMin= 6 ErrMin= 3.01D-06 - ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.83D-09 + E= -14.8707389734822 Delta-E= -0.000000155354 Rises=F Damp=F + DIIS: error= 3.67D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8707389734822 IErMin= 6 ErrMin= 3.67D-06 + ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 - Coeff: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=2.32D-06 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 4.18D-05 + Coeff-Com: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01 + Coeff: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=2.82D-06 MaxDP=2.88D-05 DE=-1.55D-07 OVMax= 7.22D-05 Cycle 7 Pass 1 IDiag 1: - E= -14.8698209828652 Delta-E= -0.000000000635 Rises=F Damp=F - DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -14.8698209828652 IErMin= 7 ErrMin= 3.92D-07 - ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 5.70D-11 + E= -14.8707389751309 Delta-E= -0.000000001649 Rises=F Damp=F + DIIS: error= 5.13D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8707389751309 IErMin= 7 ErrMin= 5.13D-07 + ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 - Coeff-Com: 0.130D+01 - Coeff: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 - Coeff: 0.130D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=2.92D-07 MaxDP=1.55D-06 DE=-6.35D-10 OVMax= 4.63D-06 + Coeff-Com: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00 + Coeff-Com: 0.133D+01 + Coeff: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00 + Coeff: 0.133D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=2.05D-06 DE=-1.65D-09 OVMax= 5.42D-06 Cycle 8 Pass 1 IDiag 1: - E= -14.8698209828747 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -14.8698209828747 IErMin= 8 ErrMin= 5.40D-08 - ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 9.20D-13 + E= -14.8707389751452 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 4.49D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8707389751452 IErMin= 8 ErrMin= 4.49D-08 + ErrMax= 4.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 - Coeff-Com: -0.412D+00 0.134D+01 - Coeff: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 - Coeff: -0.412D+00 0.134D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=4.94D-08 MaxDP=4.01D-07 DE=-9.44D-12 OVMax= 8.98D-07 + Coeff-Com: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02 + Coeff-Com: -0.258D-01 0.103D+01 + Coeff: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02 + Coeff: -0.258D-01 0.103D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=2.65D-08 MaxDP=3.14D-07 DE=-1.42D-11 OVMax= 6.52D-07 Cycle 9 Pass 1 IDiag 1: - E= -14.8698209828750 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 2.68D-09 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -14.8698209828750 IErMin= 9 ErrMin= 2.68D-09 - ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-17 BMatP= 3.20D-14 + E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8707389751454 IErMin= 9 ErrMin= 1.22D-08 + ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-15 BMatP= 2.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 - Coeff-Com: 0.412D-01-0.163D+00 0.113D+01 - Coeff: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 - Coeff: 0.412D-01-0.163D+00 0.113D+01 - Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=2.31D-09 MaxDP=2.10D-08 DE=-2.95D-13 OVMax= 4.14D-08 + Coeff-Com: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01 + Coeff-Com: 0.548D-01-0.606D+00 0.156D+01 + Coeff: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01 + Coeff: 0.548D-01-0.606D+00 0.156D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=1.09D-08 MaxDP=1.14D-07 DE=-2.10D-13 OVMax= 2.35D-07 - SCF Done: E(ROHF) = -14.8698209829 A.U. after 9 cycles - NFock= 9 Conv=0.23D-08 -V/T= 1.9964 + Cycle 10 Pass 1 IDiag 1: + E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.10D-10 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -14.8707389751454 IErMin=10 ErrMin= 8.10D-10 + ErrMax= 8.10D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-18 BMatP= 2.00D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03 + Coeff-Com: -0.379D-02 0.548D-01-0.198D+00 0.115D+01 + Coeff: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03 + Coeff: -0.379D-02 0.548D-01-0.198D+00 0.115D+01 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=6.40D-10 MaxDP=7.54D-09 DE=-5.33D-14 OVMax= 1.50D-08 + + SCF Done: E(ROHF) = -14.8707389751 A.U. after 10 cycles + NFock= 10 Conv=0.64D-09 -V/T= 1.9991 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 + KE= 1.488400934019D+01 PE=-3.794895048212D+01 EE= 6.444071674956D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 @@ -402,19 +459,19 @@ 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 - Range of M.O.s used for correlation: 1 28 - NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0 - NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25 - Singles contribution to E2= -0.1514618745D-17 - Leave Link 801 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.1 + Range of M.O.s used for correlation: 1 36 + NBasis= 36 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 36 NOA= 3 NOB= 3 NVA= 33 NVB= 33 + Singles contribution to E2= -0.1813374008D-19 + Leave Link 801 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 3 LenV= 33370222 - LASXX= 4079 LTotXX= 4079 LenRXX= 8931 - LTotAB= 4852 MaxLAS= 23688 LenRXY= 0 - NonZer= 13010 LenScr= 720896 LnRSAI= 23688 - LnScr1= 720896 LExtra= 0 Total= 1474411 + ModeAB= 4 MOrb= 3 LenV= 33358423 + LASXX= 9129 LTotXX= 9129 LenRXX= 19551 + LTotAB= 10422 MaxLAS= 45252 LenRXY= 0 + NonZer= 28680 LenScr= 720896 LnRSAI= 45252 + LnScr1= 720896 LExtra= 0 Total= 1506595 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. @@ -423,11 +480,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 3 LenV= 33370222 - LASXX= 4079 LTotXX= 4079 LenRXX= 7828 - LTotAB= 3749 MaxLAS= 23688 LenRXY= 0 - NonZer= 11907 LenScr= 720896 LnRSAI= 23688 - LnScr1= 720896 LExtra= 0 Total= 1473308 + ModeAB= 4 MOrb= 3 LenV= 33358423 + LASXX= 9129 LTotXX= 9129 LenRXX= 17656 + LTotAB= 8527 MaxLAS= 45252 LenRXY= 0 + NonZer= 26785 LenScr= 720896 LnRSAI= 45252 + LnScr1= 720896 LExtra= 0 Total= 1504700 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. @@ -437,24 +494,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1519695511D-04 E2= -0.5014097942D-04 - alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01 - beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04 - ANorm= 0.1016061115D+01 - E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+02 + alpha-alpha T2 = 0.4232406267D-04 E2= -0.2859002858D-03 + alpha-beta T2 = 0.3651420301D-01 E2= -0.7726010397D-01 + beta-beta T2 = 0.4232406267D-04 E2= -0.2859002858D-03 + ANorm= 0.1018134987D+01 + E2 = -0.7783190454D-01 EUMP2 = -0.14948570879683D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02 - Leave Link 804 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.14870738975D+02 E(PMP2)= -0.14948570880D+02 + Leave Link 804 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=906303. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -465,132 +522,140 @@ NAB= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - MP4(R+Q)= 0.71508093D-02 + MP4(R+Q)= 0.15257563D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05. - RLE energy= -0.0193426409 - E3= -0.65167558D-02 EROMP3= -0.14896294909D+02 - E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02 + Norm of the A-vectors is 8.6059583D-03 conv= 1.00D-05. + RLE energy= -0.0770016884 + E3= -0.14418395D-01 EROMP3= -0.14962989275D+02 + E4(SDQ)= -0.36549715D-02 ROMP4(SDQ)= -0.14966644246D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100 - NORM(A)= 0.10149629D+01 + DE(Corr)= -0.76992737E-01 E(Corr)= -14.947731712 + NORM(A)= 0.10168743D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05. - RLE energy= -0.0198783486 - DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03 - NORM(A)= 0.10159275D+01 + Norm of the A-vectors is 9.9474470D-02 conv= 1.00D-05. + RLE energy= -0.0790863643 + DE(Corr)= -0.91180804E-01 E(CORR)= -14.961919779 Delta=-1.42D-02 + NORM(A)= 0.10186034D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05. - RLE energy= -0.0222663822 - DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04 - NORM(A)= 0.10210066D+01 + Norm of the A-vectors is 9.1219554D-02 conv= 1.00D-05. + RLE energy= -0.0850776096 + DE(Corr)= -0.91748748E-01 E(CORR)= -14.962487723 Delta=-5.68D-04 + NORM(A)= 0.10268488D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05. - RLE energy= -0.0447338430 - DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03 - NORM(A)= 0.11163722D+01 + Norm of the A-vectors is 6.3104811D-02 conv= 1.00D-05. + RLE energy= -0.6383537341 + DE(Corr)= -0.93802426E-01 E(CORR)= -14.964541401 Delta=-2.05D-03 + NORM(A)= 0.48054675D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05. - RLE energy= -0.0505171447 - DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02 - NORM(A)= 0.11524704D+01 + Norm of the A-vectors is 5.5219951D+00 conv= 1.00D-05. + RLE energy= -0.0414970504 + DE(Corr)= -0.68856733E-01 E(CORR)= -14.939595708 Delta= 2.49D-02 + NORM(A)= 0.10094776D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05. - RLE energy= -0.0306931609 - DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03 - NORM(A)= 0.10471763D+01 + Norm of the A-vectors is 2.3997337D-01 conv= 1.00D-05. + RLE energy= -0.0953166118 + DE(Corr)= -0.79742795E-01 E(CORR)= -14.950481770 Delta=-1.09D-02 + NORM(A)= 0.10409415D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05. - RLE energy= -0.0324682907 - DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03 - NORM(A)= 0.10548947D+01 + Norm of the A-vectors is 2.1008854D-02 conv= 1.00D-05. + RLE energy= -0.0956504812 + DE(Corr)= -0.96784561E-01 E(CORR)= -14.967523536 Delta=-1.70D-02 + NORM(A)= 0.10422523D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05. - RLE energy= -0.0316480591 - DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04 - NORM(A)= 0.10513169D+01 + Norm of the A-vectors is 1.8436842D-02 conv= 1.00D-05. + RLE energy= -0.0964845768 + DE(Corr)= -0.96955990E-01 E(CORR)= -14.967694965 Delta=-1.71D-04 + NORM(A)= 0.10454337D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05. - RLE energy= -0.0315538306 - DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04 - NORM(A)= 0.10509028D+01 + Norm of the A-vectors is 1.2443384D-02 conv= 1.00D-05. + RLE energy= -0.0980034392 + DE(Corr)= -0.97360403E-01 E(CORR)= -14.968099378 Delta=-4.04D-04 + NORM(A)= 0.10516926D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05. - RLE energy= -0.0315484907 - DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05 - NORM(A)= 0.10508785D+01 + Norm of the A-vectors is 1.3143245D-03 conv= 1.00D-05. + RLE energy= -0.0981623808 + DE(Corr)= -0.98090374E-01 E(CORR)= -14.968829349 Delta=-7.30D-04 + NORM(A)= 0.10523854D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05. - RLE energy= -0.0315493986 - DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06 - NORM(A)= 0.10508814D+01 + Norm of the A-vectors is 1.2224417D-04 conv= 1.00D-05. + RLE energy= -0.0981706727 + DE(Corr)= -0.98165141E-01 E(CORR)= -14.968904116 Delta=-7.48D-05 + NORM(A)= 0.10524296D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05. - RLE energy= -0.0315502156 - DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07 - NORM(A)= 0.10508844D+01 + Norm of the A-vectors is 4.6688712D-05 conv= 1.00D-05. + RLE energy= -0.0981688067 + DE(Corr)= -0.98169522E-01 E(CORR)= -14.968908497 Delta=-4.38D-06 + NORM(A)= 0.10524222D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05. - RLE energy= -0.0315501191 - DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07 - NORM(A)= 0.10508841D+01 + Norm of the A-vectors is 1.8792414D-05 conv= 1.00D-05. + RLE energy= -0.0981685041 + DE(Corr)= -0.98168675E-01 E(CORR)= -14.968907650 Delta= 8.48D-07 + NORM(A)= 0.10524209D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05. - RLE energy= -0.0315501405 - DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08 - NORM(A)= 0.10508842D+01 - CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05 + Norm of the A-vectors is 7.8066988D-06 conv= 1.00D-05. + RLE energy= -0.0981685118 + DE(Corr)= -0.98168526E-01 E(CORR)= -14.968907501 Delta= 1.49D-07 + NORM(A)= 0.10524207D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.2881793D-06 conv= 1.00D-05. + RLE energy= -0.0981685244 + DE(Corr)= -0.98168519E-01 E(CORR)= -14.968907494 Delta= 6.90D-09 + NORM(A)= 0.10524207D+01 + CI/CC converged in 15 iterations to DelEn= 6.90D-09 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value - ABAB 3 3 6 6 -0.117115D+00 - ABAB 3 3 5 5 -0.117115D+00 + ABAB 3 3 5 5 -0.116665D+00 + ABAB 3 3 6 6 -0.116665D+00 Largest amplitude= 1.17D-01 - Time for triples= 4.64 seconds. - T4(CCSD)= -0.54591327D-04 - T5(CCSD)= -0.55206098D-06 - CCSD(T)= -0.14901426259D+02 + Time for triples= 3.56 seconds. + T4(CCSD)= -0.27779931D-03 + T5(CCSD)= 0.14907703D-05 + CCSD(T)= -0.14969183803D+02 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 7.8 + Leave Link 913 at Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 6.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -605,535 +670,843 @@ Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. - Alpha occ. eigenvalues -- -2.44881 -2.44853 -0.17944 - Alpha virt. eigenvalues -- 0.00778 0.03237 0.03237 0.04457 0.06668 - Alpha virt. eigenvalues -- 0.06668 0.08454 0.14299 0.16330 0.16330 - Alpha virt. eigenvalues -- 0.17604 0.21560 0.21560 0.25449 0.32769 - Alpha virt. eigenvalues -- 0.34455 0.34455 0.37163 0.37163 0.42169 - Alpha virt. eigenvalues -- 0.42169 0.47795 0.54348 0.54348 0.87865 + Alpha occ. eigenvalues -- -2.45398 -2.45371 -0.18071 + Alpha virt. eigenvalues -- 0.00714 0.03154 0.03154 0.04359 0.06625 + Alpha virt. eigenvalues -- 0.06625 0.07921 0.13113 0.16215 0.16215 + Alpha virt. eigenvalues -- 0.16278 0.21400 0.21400 0.21412 0.30955 + Alpha virt. eigenvalues -- 0.34328 0.34328 0.37002 0.37002 0.42038 + Alpha virt. eigenvalues -- 0.42038 0.46696 0.54180 0.54180 0.75363 + Alpha virt. eigenvalues -- 4.05858 4.14248 5.58322 5.58322 5.59405 + Alpha virt. eigenvalues -- 5.63362 5.63362 6.00626 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V - Eigenvalues -- -2.44881 -2.44853 -0.17944 0.00778 0.03237 - 1 1 Li 1S 0.70647 0.70648 -0.13341 -0.06522 0.00000 - 2 2S 0.00668 0.00301 0.27723 0.18329 0.00000 - 3 3S -0.00265 -0.01689 0.27920 -0.83042 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 - 6 4PZ 0.00142 0.00777 -0.10271 0.09914 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 - 9 5PZ -0.00084 0.00434 -0.00185 0.88750 0.00000 - 10 6D 0 0.00032 -0.00294 0.00691 -0.00211 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00393 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 Li 1S 0.70647 -0.70648 -0.13341 0.06522 0.00000 - 16 2S 0.00668 -0.00301 0.27723 -0.18329 0.00000 - 17 3S -0.00265 0.01689 0.27920 0.83042 0.00000 - 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 - 20 4PZ -0.00142 0.00777 0.10271 0.09914 0.00000 - 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 - 23 5PZ 0.00084 0.00434 0.00185 0.88750 0.00000 - 24 6D 0 0.00032 0.00294 0.00691 0.00211 0.00000 - 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00393 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -2.45398 -2.45371 -0.18071 0.00714 0.03154 + 1 1 Li 1S 0.70639 0.70650 -0.11708 -0.06136 0.00000 + 2 2S 0.00656 0.00384 0.25732 0.16639 0.00000 + 3 3S -0.00257 -0.01607 0.29464 -0.73730 0.00000 + 4 4S 0.00009 0.00009 -0.01932 -0.00684 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.11546 + 7 5PZ 0.00124 0.00652 -0.10488 0.10329 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.46553 + 10 6PZ -0.00069 0.00417 -0.00815 0.84942 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00202 + 13 7PZ 0.00102 0.00084 -0.00157 0.00048 0.00000 + 14 8D 0 0.00030 -0.00242 0.01067 -0.00367 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00362 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Li 1S 0.70639 -0.70650 -0.11708 0.06136 0.00000 + 20 2S 0.00656 -0.00384 0.25732 -0.16639 0.00000 + 21 3S -0.00257 0.01607 0.29464 0.73730 0.00000 + 22 4S 0.00009 -0.00009 -0.01932 0.00684 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.11546 + 25 5PZ -0.00124 0.00652 0.10488 0.10329 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.46553 + 28 6PZ 0.00069 0.00417 0.00815 0.84942 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00202 + 31 7PZ -0.00102 0.00084 0.00157 0.00048 0.00000 + 32 8D 0 0.00030 0.00242 0.01067 0.00367 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00362 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V - Eigenvalues -- 0.03237 0.04457 0.06668 0.06668 0.08454 - 1 1 Li 1S 0.00000 0.00730 0.00000 0.00000 -0.12700 - 2 2S 0.00000 -0.13804 0.00000 0.00000 -0.02217 - 3 3S 0.00000 0.53885 0.00000 0.00000 5.35640 - 4 4PX 0.11300 0.00000 0.01260 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.01260 0.00000 - 6 4PZ 0.00000 0.10816 0.00000 0.00000 0.07066 - 7 5PX 0.46728 0.00000 1.34095 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 1.34095 0.00000 - 9 5PZ 0.00000 0.81132 0.00000 0.00000 -2.58431 - 10 6D 0 0.00000 -0.00243 0.00000 0.00000 0.07061 - 11 6D+1 0.00393 0.00000 0.00508 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 Li 1S 0.00000 0.00730 0.00000 0.00000 0.12700 - 16 2S 0.00000 -0.13804 0.00000 0.00000 0.02217 - 17 3S 0.00000 0.53885 0.00000 0.00000 -5.35640 - 18 4PX 0.11300 0.00000 -0.01260 0.00000 0.00000 - 19 4PY 0.00000 0.00000 0.00000 -0.01260 0.00000 - 20 4PZ 0.00000 -0.10816 0.00000 0.00000 0.07066 - 21 5PX 0.46728 0.00000 -1.34095 0.00000 0.00000 - 22 5PY 0.00000 0.00000 0.00000 -1.34095 0.00000 - 23 5PZ 0.00000 -0.81132 0.00000 0.00000 -2.58431 - 24 6D 0 0.00000 -0.00243 0.00000 0.00000 -0.07061 - 25 6D+1 -0.00393 0.00000 0.00508 0.00000 0.00000 - 26 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- 0.03154 0.04359 0.06625 0.06625 0.07921 + 1 1 Li 1S 0.00000 0.01716 0.00000 0.00000 -0.07425 + 2 2S 0.00000 -0.15979 0.00000 0.00000 -0.28079 + 3 3S 0.00000 0.55574 0.00000 0.00000 6.09650 + 4 4S 0.00000 -0.01227 0.00000 0.00000 -0.07882 + 5 5PX 0.11546 0.00000 0.00000 0.01379 0.00000 + 6 5PY 0.00000 0.00000 0.01379 0.00000 0.00000 + 7 5PZ 0.00000 0.11139 0.00000 0.00000 0.10437 + 8 6PX 0.46553 0.00000 0.00000 1.33923 0.00000 + 9 6PY 0.00000 0.00000 1.33923 0.00000 0.00000 + 10 6PZ 0.00000 0.79860 0.00000 0.00000 -2.83004 + 11 7PX 0.00202 0.00000 0.00000 0.00207 0.00000 + 12 7PY 0.00000 0.00000 0.00207 0.00000 0.00000 + 13 7PZ 0.00000 0.00272 0.00000 0.00000 0.00041 + 14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.03561 + 15 8D+1 0.00362 0.00000 0.00000 0.00603 0.00000 + 16 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Li 1S 0.00000 0.01716 0.00000 0.00000 0.07425 + 20 2S 0.00000 -0.15979 0.00000 0.00000 0.28079 + 21 3S 0.00000 0.55574 0.00000 0.00000 -6.09650 + 22 4S 0.00000 -0.01227 0.00000 0.00000 0.07882 + 23 5PX 0.11546 0.00000 0.00000 -0.01379 0.00000 + 24 5PY 0.00000 0.00000 -0.01379 0.00000 0.00000 + 25 5PZ 0.00000 -0.11139 0.00000 0.00000 0.10437 + 26 6PX 0.46553 0.00000 0.00000 -1.33923 0.00000 + 27 6PY 0.00000 0.00000 -1.33923 0.00000 0.00000 + 28 6PZ 0.00000 -0.79860 0.00000 0.00000 -2.83004 + 29 7PX 0.00202 0.00000 0.00000 -0.00207 0.00000 + 30 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000 + 31 7PZ 0.00000 -0.00272 0.00000 0.00000 0.00041 + 32 8D 0 0.00000 -0.00022 0.00000 0.00000 -0.03561 + 33 8D+1 -0.00362 0.00000 0.00000 0.00603 0.00000 + 34 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V - Eigenvalues -- 0.14299 0.16330 0.16330 0.17604 0.21560 - 1 1 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 - 2 2S 0.69854 0.00000 0.00000 1.12900 0.00000 - 3 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 - 4 4PX 0.00000 0.00000 0.81881 0.00000 -0.95070 - 5 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 - 6 4PZ -0.56435 0.00000 0.00000 0.55991 0.00000 - 7 5PX 0.00000 0.00000 -0.55268 0.00000 0.95837 - 8 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 - 9 5PZ 0.93161 0.00000 0.00000 -0.28374 0.00000 - 10 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 - 11 6D+1 0.00000 0.00000 -0.01284 0.00000 -0.15822 - 12 6D-1 0.00000 -0.01284 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 - 16 2S 0.69854 0.00000 0.00000 1.12900 0.00000 - 17 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 - 18 4PX 0.00000 0.00000 0.81881 0.00000 0.95070 - 19 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 - 20 4PZ 0.56435 0.00000 0.00000 -0.55991 0.00000 - 21 5PX 0.00000 0.00000 -0.55268 0.00000 -0.95837 - 22 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 - 23 5PZ -0.93161 0.00000 0.00000 0.28374 0.00000 - 24 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 - 25 6D+1 0.00000 0.00000 0.01284 0.00000 -0.15822 - 26 6D-1 0.00000 0.01284 0.00000 0.00000 0.00000 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- 0.13113 0.16215 0.16215 0.16278 0.21400 + 1 1 Li 1S -0.05721 0.00000 0.00000 -0.05360 0.00000 + 2 2S 1.05128 0.00000 0.00000 0.83304 0.00000 + 3 3S -0.75526 0.00000 0.00000 -0.74050 0.00000 + 4 4S 0.11308 0.00000 0.00000 0.08241 0.00000 + 5 5PX 0.00000 0.00000 0.81900 0.00000 0.00000 + 6 5PY 0.00000 0.81900 0.00000 0.00000 -0.95234 + 7 5PZ -0.34260 0.00000 0.00000 0.71539 0.00000 + 8 6PX 0.00000 0.00000 -0.55461 0.00000 0.00000 + 9 6PY 0.00000 -0.55461 0.00000 0.00000 0.96170 + 10 6PZ 0.80812 0.00000 0.00000 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0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00715 0.00358 0.00358 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00007 0.00004 0.00004 0.00000 + 32 8D 0 0.00278 0.00139 0.00139 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Li 2.582701 0.417299 - 2 Li 0.417299 2.582701 + 1 Li 2.575129 0.424871 + 2 Li 0.424871 2.575129 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 @@ -1147,65 +1520,73 @@ 1 2 1 Li 0.000000 0.000000 2 Li 0.000000 0.000000 - Electronic spatial extent (au): = 65.7038 + Electronic spatial extent (au): = 66.3009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -16.3032 YY= -16.3032 ZZ= -2.4132 + XX= -16.7531 YY= -16.7531 ZZ= -2.3166 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -4.6300 YY= -4.6300 ZZ= 9.2600 + XX= -4.8122 YY= -4.8122 ZZ= 9.6244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -82.2995 YYYY= -82.2995 ZZZZ= -117.7102 XXXY= 0.0000 + XXXX= -87.3689 YYYY= -87.3689 ZZZZ= -117.4819 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -27.4332 XXZZ= -38.7077 YYZZ= -38.7077 + ZZZY= 0.0000 XXYY= -29.1230 XXZZ= -39.5686 YYZZ= -39.5686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 1.750130491837D+00 E-N=-3.801060534651D+01 KE= 1.492427837502D+01 - Symmetry AG KE= 7.698108450038D+00 - Symmetry B1G KE=-1.469424006434D-53 - Symmetry B2G KE= 4.865770321790D-34 - Symmetry B3G KE= 4.865770321790D-34 - Symmetry AU KE= 1.194117468439D-53 - Symmetry B1U KE= 7.226169924986D+00 - Symmetry B2U KE= 2.763197646647D-35 - Symmetry B3U KE= 2.763197646647D-35 + N-N= 1.750130491837D+00 E-N=-3.794895047049D+01 KE= 1.488400934019D+01 + Symmetry AG KE= 7.657947657632D+00 + Symmetry B1G KE=-8.816544038604D-53 + Symmetry B2G KE= 4.990221261784D-34 + Symmetry B3G KE= 4.990221261784D-34 + Symmetry AU KE=-2.388234936877D-53 + Symmetry B1U KE= 7.226061682553D+00 + Symmetry B2U KE= 2.697883089435D-35 + Symmetry B3U KE= 2.697883089435D-35 Orbital energies and kinetic energies (alpha): 1 2 - 1 (SGG)--O -2.448813 3.609786 - 2 (SGU)--O -2.448532 3.613085 - 3 (SGG)--O -0.179443 0.239268 - 4 (SGU)--V 0.007776 0.100589 - 5 (PIU)--V 0.032371 0.068150 - 6 (PIU)--V 0.032371 0.068150 - 7 (SGG)--V 0.044574 0.088993 - 8 (PIG)--V 0.066681 0.081398 - 9 (PIG)--V 0.066681 0.081398 - 10 (SGU)--V 0.084541 0.221283 - 11 (SGG)--V 0.142993 0.231096 - 12 (PIU)--V 0.163295 0.288465 - 13 (PIU)--V 0.163295 0.288465 - 14 (SGG)--V 0.176038 0.301260 - 15 (PIG)--V 0.215600 0.368475 - 16 (PIG)--V 0.215600 0.368475 - 17 (SGU)--V 0.254492 0.374110 - 18 (SGU)--V 0.327687 0.434137 - 19 (DLTG)--V 0.344546 0.400625 - 20 (DLTG)--V 0.344546 0.400625 - 21 (PIU)--V 0.371633 0.448023 - 22 (PIU)--V 0.371633 0.448023 - 23 (DLTU)--V 0.421687 0.482605 - 24 (DLTU)--V 0.421687 0.482605 - 25 (SGG)--V 0.477952 0.591360 - 26 (PIG)--V 0.543484 0.638073 - 27 (PIG)--V 0.543484 0.638073 - 28 (SGU)--V 0.878655 1.266375 - Total kinetic energy from orbitals= 1.492427837502D+01 + 1 (SGG)--O -2.453984 3.609484 + 2 (SGU)--O -2.453709 3.613031 + 3 (SGG)--O -0.180706 0.219490 + 4 (SGU)--V 0.007138 0.098632 + 5 (PIU)--V 0.031541 0.068795 + 6 (PIU)--V 0.031541 0.068795 + 7 (SGG)--V 0.043590 0.091490 + 8 (PIG)--V 0.066254 0.081610 + 9 (PIG)--V 0.066254 0.081610 + 10 (SGU)--V 0.079211 0.157451 + 11 (SGG)--V 0.131133 0.232600 + 12 (PIU)--V 0.162148 0.285976 + 13 (PIU)--V 0.162148 0.285976 + 14 (SGG)--V 0.162779 0.341649 + 15 (PIG)--V 0.214003 0.365746 + 16 (PIG)--V 0.214003 0.365746 + 17 (SGU)--V 0.214124 0.381529 + 18 (SGU)--V 0.309554 0.492401 + 19 (DLTG)--V 0.343275 0.400625 + 20 (DLTG)--V 0.343275 0.400625 + 21 (PIU)--V 0.370018 0.447675 + 22 (PIU)--V 0.370018 0.447675 + 23 (DLTU)--V 0.420376 0.482605 + 24 (DLTU)--V 0.420376 0.482605 + 25 (SGG)--V 0.466960 0.561985 + 26 (PIG)--V 0.541804 0.636686 + 27 (PIG)--V 0.541804 0.636686 + 28 (SGU)--V 0.753634 1.119312 + 29 (SGG)--V 4.058577 9.857082 + 30 (SGU)--V 4.142482 9.895197 + 31 (PIU)--V 5.583222 8.190177 + 32 (PIU)--V 5.583222 8.190177 + 33 (SGG)--V 5.594047 8.199441 + 34 (PIG)--V 5.633617 8.233479 + 35 (PIG)--V 5.633617 8.233479 + 36 (SGU)--V 6.006259 8.589758 + Total kinetic energy from orbitals= 1.488400934019D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 @@ -1242,18 +1623,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\ - \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, - 1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698 - 21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\ - MP4SDQ=-14.899057\CCSD=-14.9013711\CCSD(T)=-14.9014263\RMSD=2.309e-09\ - PG=D*H [C*(Li1.Li1)]\\@ + 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Li2\LOOS\09-Apr-2019\0\\#p R + OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\Li,1 + ,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.870739\MP2=-1 + 4.9485709\MP3=-14.9629893\PUHF=-14.870739\PMP2-0=-14.9485709\MP4SDQ=-1 + 4.9666442\CCSD=-14.9689075\CCSD(T)=-14.9691838\RMSD=6.401e-10\PG=D*H [ + C*(Li1.Li1)]\\@ - FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... - MAUDE BY TENNYSON - Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN + THE WASTEBASKET FOR THE DIRECTIONS. + Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 13:44:18 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:27:08 2019. diff --git a/G09/Mixed_core/Molecules/vdz/LiF.out b/G09/Mixed_core/Molecules/vdz/LiF.out index 1a8b6c7..56898df 100644 --- a/G09/Mixed_core/Molecules/vdz/LiF.out +++ b/G09/Mixed_core/Molecules/vdz/LiF.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=LiF.inp Output=LiF.out + AtFile(1): Li.gbs + AtFile(1): F.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-27128.inp" -scrdir="./" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 27129. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8811.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 1-Apr-2019 + 9-Apr-2019 ****************************************** - -------------------------------------------------- - #p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint - -------------------------------------------------- + ---------------------------------------------- + #p ROCCSD(T,Window=(2,0)) GEN pop=full gfprint + ---------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=91,37=2/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Mon Apr 1 15:08:25 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:27:09 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +118,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 AtZNuc= 3.0000000 9.0000000 - Leave Link 101 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +143,75 @@ 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 - Leave Link 202 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 + Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 + Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 + Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 + Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 + Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 + Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 + Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 + Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 + Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 + Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 + Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 + Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 + Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 + Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 + S 1 1.00 + Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 + Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 + Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 + P 1 1.00 + Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 8 1.00 + Exponent= 1.4710000000D+04 Coefficients= 7.2100000000D-04 + Exponent= 2.2070000000D+03 Coefficients= 5.5530000000D-03 + Exponent= 5.0280000000D+02 Coefficients= 2.8267000000D-02 + Exponent= 1.4260000000D+02 Coefficients= 1.0644400000D-01 + Exponent= 4.6470000000D+01 Coefficients= 2.8681400000D-01 + Exponent= 1.6700000000D+01 Coefficients= 4.4864100000D-01 + Exponent= 6.3560000000D+00 Coefficients= 2.6476100000D-01 + Exponent= 1.3160000000D+00 Coefficients= 1.5333000000D-02 + S 8 1.00 + Exponent= 1.4710000000D+04 Coefficients= -1.6500000000D-04 + Exponent= 2.2070000000D+03 Coefficients= -1.3080000000D-03 + Exponent= 5.0280000000D+02 Coefficients= -6.4950000000D-03 + Exponent= 1.4260000000D+02 Coefficients= -2.6691000000D-02 + Exponent= 4.6470000000D+01 Coefficients= -7.3690000000D-02 + Exponent= 1.6700000000D+01 Coefficients= -1.7077600000D-01 + Exponent= 6.3560000000D+00 Coefficients= -1.1232700000D-01 + Exponent= 1.3160000000D+00 Coefficients= 5.6281400000D-01 + S 1 1.00 + Exponent= 3.8970000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 2.2670000000D+01 Coefficients= 4.4878000000D-02 + Exponent= 4.9770000000D+00 Coefficients= 2.3571800000D-01 + Exponent= 1.3470000000D+00 Coefficients= 5.0852100000D-01 + P 1 1.00 + Exponent= 3.4710000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.6400000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 5 primitive shells out of 44 were deleted. + Ernie: 5 primitive shells out of 46 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 0.1469000000D+04 0.7665304626D-03 @@ -164,15 +230,19 @@ 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 0.2805000000D-01 0.1000000000D+01 - Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 + 0.9060000000D+00 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 - Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803 0.2403000000D-01 0.1000000000D+01 - Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 + 0.3242000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 0.1239000000D+00 0.1000000000D+01 - Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 0.738691890268 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 @@ -180,7 +250,7 @@ 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 - Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 0.738691890268 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 @@ -188,25 +258,25 @@ 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 - Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 0.738691890268 0.3897000000D+00 0.1000000000D+01 - Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 0.738691890268 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 - Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.738691890268 0.3471000000D+00 0.1000000000D+01 - Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.738691890268 0.1640000000D+01 0.1000000000D+01 - There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. - There are 6 symmetry adapted cartesian basis functions of B1 symmetry. - There are 6 symmetry adapted cartesian basis functions of B2 symmetry. - There are 14 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. - There are 6 symmetry adapted basis functions of B1 symmetry. - There are 6 symmetry adapted basis functions of B2 symmetry. - 28 basis functions, 65 primitive gaussians, 30 cartesian basis functions + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 69 primitive gaussians, 34 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 9.1377746107 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -216,17 +286,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6 - NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 - Leave Link 302 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1 + NBasis= 32 RedAO= T EigKep= 1.11D-01 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -237,22 +307,22 @@ 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= -106.975901729187 + Harris En= -106.978175112861 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) - Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) - (PI) (PI) (DLTA) (DLTA) + (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.2 (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=941515. - IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 - LenX= 33485505 LenY= 33484164 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1001300. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 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. @@ -260,141 +330,141 @@ 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -106.869585580642 - DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02 - ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 - IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 + E= -106.869563502051 + DIIS: error= 6.15D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.869563502051 IErMin= 1 ErrMin= 6.15D-02 + ErrMax= 6.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.314 Goal= None Shift= 0.000 GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01 + RMSDP=9.43D-03 MaxDP=1.18D-01 OVMax= 1.30D-01 Cycle 2 Pass 1 IDiag 1: - E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T - DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02 - ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01 - IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 - Coeff-Com: -0.202D+00 0.120D+01 + E= -106.910474004782 Delta-E= -0.040910502731 Rises=F Damp=T + DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.910474004782 IErMin= 2 ErrMin= 2.06D-02 + ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 + Coeff-Com: -0.215D+00 0.122D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.166D+00 0.117D+01 + Coeff: -0.171D+00 0.117D+01 Gap= 0.460 Goal= None Shift= 0.000 - RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02 + RMSDP=1.60D-03 MaxDP=2.49D-02 DE=-4.09D-02 OVMax= 5.31D-02 Cycle 3 Pass 1 IDiag 1: - E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F - DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 - Coeff-Com: -0.445D-02-0.487D-01 0.105D+01 + E= -106.946334077654 Delta-E= -0.035860072872 Rises=F Damp=F + DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.946334077654 IErMin= 3 ErrMin= 1.28D-03 + ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.08D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 + Coeff-Com: -0.821D-02-0.399D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.440D-02-0.482D-01 0.105D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03 + Coeff: -0.811D-02-0.394D-01 0.105D+01 + Gap= 0.460 Goal= None Shift= 0.000 + RMSDP=1.88D-04 MaxDP=1.99D-03 DE=-3.59D-02 OVMax= 2.27D-03 Cycle 4 Pass 1 IDiag 1: - E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F - DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04 - ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 - Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01 + E= -106.946389055494 Delta-E= -0.000054977840 Rises=F Damp=F + DIIS: error= 2.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.946389055494 IErMin= 4 ErrMin= 2.41D-04 + ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 6.37D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 + Coeff-Com: 0.671D-02-0.206D-02-0.256D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04 + Coeff: 0.669D-02-0.205D-02-0.255D+00 0.125D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=4.91D-05 MaxDP=4.82D-04 DE=-5.50D-05 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: - E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F - DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05 - ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06 + E= -106.946391892677 Delta-E= -0.000002837184 Rises=F Damp=F + DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.946391892677 IErMin= 5 ErrMin= 4.61D-05 + ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 - Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04 + Coeff-Com: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01 + Coeff: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.03D-04 DE=-2.84D-06 OVMax= 2.77D-04 Cycle 6 Pass 1 IDiag 1: - E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F - DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06 - ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08 + E= -106.946392008235 Delta-E= -0.000000115558 Rises=F Damp=F + DIIS: error= 7.11D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.946392008235 IErMin= 6 ErrMin= 7.11D-06 + ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 - Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05 + Coeff-Com: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01 + Coeff: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=2.15D-06 MaxDP=2.21D-05 DE=-1.16D-07 OVMax= 5.19D-05 Cycle 7 Pass 1 IDiag 1: - E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F - DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07 - ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10 + E= -106.946392011489 Delta-E= -0.000000003254 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.946392011489 IErMin= 7 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 - Coeff-Com: 0.119D+01 - Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 - Coeff: 0.119D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06 + Coeff-Com: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00 + Coeff: 0.117D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=2.60D-07 MaxDP=2.99D-06 DE=-3.25D-09 OVMax= 6.52D-06 Cycle 8 Pass 1 IDiag 1: - E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F - DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07 - ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11 + E= -106.946392011543 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.946392011543 IErMin= 8 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 - Coeff-Com: -0.468D+00 0.140D+01 - Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 - Coeff: -0.468D+00 0.140D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06 + Coeff-Com: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01 + Coeff-Com: -0.424D+00 0.137D+01 + Coeff: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01 + Coeff: -0.424D+00 0.137D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=4.51D-08 MaxDP=5.08D-07 DE=-5.41D-11 OVMax= 1.16D-06 Cycle 9 Pass 1 IDiag 1: - E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.34D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08 - ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13 + E= -106.946392011545 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.946392011545 IErMin= 9 ErrMin= 3.58D-08 + ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 6.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 - Coeff-Com: 0.492D-01-0.387D+00 0.134D+01 - Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 - Coeff: 0.492D-01-0.387D+00 0.134D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07 + Coeff-Com: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02 + Coeff-Com: 0.666D-01-0.453D+00 0.139D+01 + Coeff: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02 + Coeff: 0.666D-01-0.453D+00 0.139D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=1.53D-08 MaxDP=1.93D-07 DE=-2.02D-12 OVMax= 2.79D-07 Cycle 10 Pass 1 IDiag 1: - E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.81D-09 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09 - ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14 + E= -106.946392011545 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.00D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -106.946392011545 IErMin=10 ErrMin= 2.00D-09 + ErrMax= 2.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-16 BMatP= 3.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 - Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 - Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 - Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 - Gap= 0.462 Goal= None Shift= 0.000 - RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08 + Coeff-Com: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04 + Coeff-Com: -0.280D-02 0.422D-01-0.204D+00 0.116D+01 + Coeff: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04 + Coeff: -0.280D-02 0.422D-01-0.204D+00 0.116D+01 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=1.64D-09 MaxDP=2.02D-08 DE=-7.11D-14 OVMax= 2.05D-08 - SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles - NFock= 10 Conv=0.16D-08 -V/T= 2.0001 + SCF Done: E(ROHF) = -106.946392012 A.U. after 10 cycles + NFock= 10 Conv=0.16D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 + KE= 1.069101595534D+02 PE=-2.763748409931D+02 EE= 5.338051481750D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -406,19 +476,19 @@ 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 - Range of M.O.s used for correlation: 2 28 - NBasis= 28 NAE= 6 NBE= 6 NFC= 1 NFV= 0 - NROrb= 27 NOA= 5 NOB= 5 NVA= 22 NVB= 22 - Singles contribution to E2= -0.1315500149D-17 - Leave Link 801 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26 + Singles contribution to E2= -0.3782640600D-17 + Leave Link 801 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 5 LenV= 33371540 - LASXX= 10834 LTotXX= 10834 LenRXX= 10834 - LTotAB= 12982 MaxLAS= 62775 LenRXY= 62775 - NonZer= 68445 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 794505 + ModeAB= 2 MOrb= 5 LenV= 33366111 + LASXX= 17016 LTotXX= 17016 LenRXX= 17016 + LTotAB= 19855 MaxLAS= 92225 LenRXY= 92225 + NonZer= 99200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 830137 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. @@ -427,11 +497,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 5 LenV= 33371540 - LASXX= 10834 LTotXX= 10834 LenRXX= 62775 - LTotAB= 8589 MaxLAS= 62775 LenRXY= 8589 - NonZer= 68445 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 792260 + ModeAB= 2 MOrb= 5 LenV= 33366111 + LASXX= 17016 LTotXX= 17016 LenRXX= 92225 + LTotAB= 13908 MaxLAS= 92225 LenRXY= 13908 + NonZer= 99200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 827029 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. @@ -441,25 +511,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.6471572957D-02 E2= -0.2859040397D-01 - alpha-beta T2 = 0.3323604136D-01 E2= -0.1499836380D+00 - beta-beta T2 = 0.6471572957D-02 E2= -0.2859040397D-01 - ANorm= 0.1022829012D+01 - E2 = -0.2071644460D+00 EUMP2 = -0.10715228739480D+03 + alpha-alpha T2 = 0.6478454370D-02 E2= -0.2871429462D-01 + alpha-beta T2 = 0.3524069303D-01 E2= -0.1785304073D+00 + beta-beta T2 = 0.6478454370D-02 E2= -0.2871429462D-01 + ANorm= 0.1023815219D+01 + E2 = -0.2359589965D+00 EUMP2 = -0.10718235100807D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715228739D+03 - Leave Link 804 at Mon Apr 1 15:08:27 2019, MaxMem= 33554432 cpu: 0.3 + E(PUHF)= -0.10694639201D+03 E(PMP2)= -0.10718235101D+03 + Leave Link 804 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=905695. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -470,151 +540,127 @@ NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - MP4(R+Q)= -0.43848015D-02 + MP4(R+Q)= -0.26490260D-03 Maximum subspace dimension= 5 - Norm of the A-vectors is 1.5954827D-02 conv= 1.00D-05. - RLE energy= -0.2068319742 - E3= 0.47178077D-02 EROMP3= -0.10714756959D+03 - E4(SDQ)= -0.60217524D-02 ROMP4(SDQ)= -0.10715359134D+03 + Norm of the A-vectors is 1.6336998D-02 conv= 1.00D-05. + RLE energy= -0.2355315909 + E3= 0.69308384D-03 EROMP3= -0.10718165792D+03 + E4(SDQ)= -0.65028784D-02 ROMP4(SDQ)= -0.10718816080D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.20683144 E(Corr)= -107.15195439 - NORM(A)= 0.10227449D+01 + DE(Corr)= -0.23553082 E(Corr)= -107.18192283 + NORM(A)= 0.10237173D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.7645993D-01 conv= 1.00D-05. - RLE energy= -0.2061470789 - DE(Corr)= -0.20174987 E(CORR)= -107.14687282 Delta= 5.08D-03 - NORM(A)= 0.10223988D+01 + Norm of the A-vectors is 1.8329612D-01 conv= 1.00D-05. + RLE energy= -0.2354130329 + DE(Corr)= -0.23446481 E(CORR)= -107.18085683 Delta= 1.07D-03 + NORM(A)= 0.10234141D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.4710914D-01 conv= 1.00D-05. - RLE energy= -0.2067280696 - DE(Corr)= -0.20247847 E(CORR)= -107.14760142 Delta=-7.29D-04 - NORM(A)= 0.10227232D+01 + Norm of the A-vectors is 1.5319473D-01 conv= 1.00D-05. + RLE energy= -0.2370517325 + DE(Corr)= -0.23527257 E(CORR)= -107.18166458 Delta=-8.08D-04 + NORM(A)= 0.10238244D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.1949444D-01 conv= 1.00D-05. - RLE energy= 0.6672444133 - DE(Corr)= -0.20346576 E(CORR)= -107.14858871 Delta=-9.87D-04 - NORM(A)= 0.48915374D+01 + Norm of the A-vectors is 1.2450631D-01 conv= 1.00D-05. + RLE energy= -0.2585899093 + DE(Corr)= -0.23638816 E(CORR)= -107.18278017 Delta=-1.12D-03 + NORM(A)= 0.11277216D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.7492868D+01 conv= 1.00D-05. - RLE energy= -0.2075882109 - DE(Corr)= 0.17030540 E(CORR)= -106.77481755 Delta= 3.74D-01 - NORM(A)= 0.10232590D+01 + Norm of the A-vectors is 1.0392251D+00 conv= 1.00D-05. + RLE energy= -0.2394711977 + DE(Corr)= -0.27617622 E(CORR)= -107.22256823 Delta=-3.98D-02 + NORM(A)= 0.10252788D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.0837105D-01 conv= 1.00D-05. - RLE energy= -0.2082420597 - DE(Corr)= -0.20412498 E(CORR)= -107.14924793 Delta=-3.74D-01 - NORM(A)= 0.10250888D+01 + Norm of the A-vectors is 7.0700559D-02 conv= 1.00D-05. + RLE energy= -0.2410368783 + DE(Corr)= -0.23855834 E(CORR)= -107.18495036 Delta= 3.76D-02 + NORM(A)= 0.10270772D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 4.0075841D-02 conv= 1.00D-05. - RLE energy= -0.2080759801 - DE(Corr)= -0.20696297 E(CORR)= -107.15208592 Delta=-2.84D-03 - NORM(A)= 0.10251783D+01 + Norm of the A-vectors is 1.2471112D-02 conv= 1.00D-05. + RLE energy= -0.2407029563 + DE(Corr)= -0.24064298 E(CORR)= -107.18703499 Delta=-2.08D-03 + NORM(A)= 0.10272594D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 3.1303267D-02 conv= 1.00D-05. - RLE energy= -0.2078081584 - DE(Corr)= -0.20706311 E(CORR)= -107.15218606 Delta=-1.00D-04 - NORM(A)= 0.10253889D+01 + Norm of the A-vectors is 5.7186602D-03 conv= 1.00D-05. + RLE energy= -0.2407607419 + DE(Corr)= -0.24086253 E(CORR)= -107.18725454 Delta=-2.20D-04 + NORM(A)= 0.10272745D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.7850418D-02 conv= 1.00D-05. - RLE energy= -0.2076270514 - DE(Corr)= -0.20721284 E(CORR)= -107.15233579 Delta=-1.50D-04 - NORM(A)= 0.10256019D+01 + Norm of the A-vectors is 2.4399292D-03 conv= 1.00D-05. + RLE energy= -0.2407993123 + DE(Corr)= -0.24082851 E(CORR)= -107.18722052 Delta= 3.40D-05 + NORM(A)= 0.10272540D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 9.3095202D-03 conv= 1.00D-05. - RLE energy= -0.2074396450 - DE(Corr)= -0.20732204 E(CORR)= -107.15244499 Delta=-1.09D-04 - NORM(A)= 0.10258667D+01 + Norm of the A-vectors is 3.2035376D-04 conv= 1.00D-05. + RLE energy= -0.2408003995 + DE(Corr)= -0.24080089 E(CORR)= -107.18719290 Delta= 2.76D-05 + NORM(A)= 0.10272622D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 6.5456612D-04 conv= 1.00D-05. - RLE energy= -0.2074391920 - DE(Corr)= -0.20744070 E(CORR)= -107.15256365 Delta=-1.19D-04 - NORM(A)= 0.10258720D+01 + Norm of the A-vectors is 7.8289819D-05 conv= 1.00D-05. + RLE energy= -0.2408006091 + DE(Corr)= -0.24080104 E(CORR)= -107.18719305 Delta=-1.51D-07 + NORM(A)= 0.10272614D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 3.1556265D-04 conv= 1.00D-05. - RLE energy= -0.2074393281 - DE(Corr)= -0.20743968 E(CORR)= -107.15256263 Delta= 1.02D-06 - NORM(A)= 0.10258742D+01 + Norm of the A-vectors is 4.4342389D-05 conv= 1.00D-05. + RLE energy= -0.2408005441 + DE(Corr)= -0.24080065 E(CORR)= -107.18719267 Delta= 3.88D-07 + NORM(A)= 0.10272613D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 9.9656643D-05 conv= 1.00D-05. - RLE energy= -0.2074395640 - DE(Corr)= -0.20744001 E(CORR)= -107.15256296 Delta=-3.28D-07 - NORM(A)= 0.10258742D+01 + Norm of the A-vectors is 2.6766131D-05 conv= 1.00D-05. + RLE energy= -0.2408005552 + DE(Corr)= -0.24080060 E(CORR)= -107.18719261 Delta= 5.81D-08 + NORM(A)= 0.10272609D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 5.3110130D-05 conv= 1.00D-05. - RLE energy= -0.2074398025 - DE(Corr)= -0.20743995 E(CORR)= -107.15256290 Delta= 6.63D-08 - NORM(A)= 0.10258738D+01 - Iteration Nr. 15 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 70 - NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 2.9617949D-05 conv= 1.00D-05. - RLE energy= -0.2074398388 - DE(Corr)= -0.20743984 E(CORR)= -107.15256279 Delta= 1.08D-07 - NORM(A)= 0.10258735D+01 - Iteration Nr. 16 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 70 - NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.0522625D-05 conv= 1.00D-05. - RLE energy= -0.2074398140 - DE(Corr)= -0.20743983 E(CORR)= -107.15256278 Delta= 1.05D-08 - NORM(A)= 0.10258735D+01 - Iteration Nr. 17 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 70 - NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 6.5391261D-06 conv= 1.00D-05. - RLE energy= -0.2074398194 - DE(Corr)= -0.20743982 E(CORR)= -107.15256277 Delta= 7.14D-09 - NORM(A)= 0.10258735D+01 - CI/CC converged in 17 iterations to DelEn= 7.14D-09 Conv= 1.00D-07 ErrA1= 6.54D-06 Conv= 1.00D-05 - Largest amplitude= 4.24D-02 - Time for triples= 6.96 seconds. - T4(CCSD)= -0.36257330D-02 - T5(CCSD)= 0.91155359D-03 - CCSD(T)= -0.10715527695D+03 + Norm of the A-vectors is 9.1497415D-06 conv= 1.00D-05. + RLE energy= -0.2408005446 + DE(Corr)= -0.24080056 E(CORR)= -107.18719257 Delta= 3.86D-08 + NORM(A)= 0.10272608D+01 + CI/CC converged in 14 iterations to DelEn= 3.86D-08 Conv= 1.00D-07 ErrA1= 9.15D-06 Conv= 1.00D-05 + Largest amplitude= 4.25D-02 + Time for triples= 8.35 seconds. + T4(CCSD)= -0.36837248D-02 + T5(CCSD)= 0.93007290D-03 + CCSD(T)= -0.10718994622D+03 Discarding MO integrals. - Leave Link 913 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 10.4 + Leave Link 913 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 11.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -628,604 +674,753 @@ Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) - (PI) (PI) (DLTA) (DLTA) + (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. - Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 - Alpha occ. eigenvalues -- -0.46444 - Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564 - Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554 - Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451 - Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946 - Alpha virt. eigenvalues -- 4.16190 4.16190 + Alpha occ. eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472 + Alpha occ. eigenvalues -- -0.46472 + Alpha virt. eigenvalues -- -0.00412 0.04966 0.04966 0.08650 0.14168 + Alpha virt. eigenvalues -- 0.19218 0.19218 0.29154 0.36552 0.36552 + Alpha virt. eigenvalues -- 0.43834 0.43834 0.53668 1.66357 1.79423 + Alpha virt. eigenvalues -- 1.79423 2.60246 3.95537 4.15895 4.15895 + Alpha virt. eigenvalues -- 4.16174 4.16174 4.33268 5.60565 5.60565 + Alpha virt. eigenvalues -- 5.67744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O - Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 - 1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000 - 2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000 - 3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000 - 10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000 - 16 2S 0.01485 0.01128 0.48318 0.04602 0.00000 - 17 3S -0.00404 0.01381 0.56437 0.03397 0.00000 - 18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720 - 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000 - 21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222 - 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000 - 24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000 - 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815 - 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472 + 1 1 Li 1S -0.00009 0.99622 -0.06890 0.10151 0.00000 + 2 2S 0.00112 0.01046 0.03010 -0.09000 0.00000 + 3 3S -0.00031 -0.00449 0.00155 0.05331 0.00000 + 4 4S 0.00031 0.00120 -0.00345 0.01269 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.13130 + 7 5PZ 0.00129 -0.00630 0.03986 -0.07084 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00862 + 10 6PZ -0.00032 0.00282 -0.00423 0.05692 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00134 + 13 7PZ -0.00001 -0.00353 0.00281 -0.00815 0.00000 + 14 8D 0 0.00069 -0.00091 0.01168 0.02827 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.06643 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 F 1S 0.99711 -0.00595 -0.23057 -0.01476 0.00000 + 20 2S 0.01486 0.01165 0.48278 0.04752 0.00000 + 21 3S -0.00406 0.01290 0.56554 0.02938 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.62726 + 24 4PZ -0.00040 -0.01023 -0.02397 0.63219 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.46225 + 27 5PZ 0.00047 -0.00319 -0.02740 0.50154 0.00000 + 28 6D 0 0.00002 0.00107 0.00374 -0.00944 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O V V V V - 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16 2S 0.47186 - 17 3S 0.43322 0.63976 - 18 4PX 0.00000 0.00000 0.78677 - 19 4PY 0.00000 0.00000 0.00000 0.78677 - 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80243 - 21 5PX 0.00000 0.00000 0.28431 0.00000 0.00000 - 22 5PY 0.00000 0.00000 0.00000 0.28431 0.00000 - 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31033 - 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00883 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 F 1S 0.00000 0.00000 0.00000 2.09528 + 20 2S 0.00000 0.00000 0.00000 -0.04501 0.47139 + 21 3S 0.00000 0.00000 0.00000 -0.04994 0.43347 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.01105 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.03087 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 - 21 5PX 0.42729 - 22 5PY 0.00000 0.42729 - 23 5PZ 0.00000 0.00000 0.49933 - 24 6D 0 0.00000 0.00000 0.00000 0.00021 - 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013 - 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 27 28 - 26 6D-1 0.00013 - 27 6D+2 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 + 21 3S 0.64176 + 22 4PX 0.00000 0.78690 + 23 4PY 0.00000 0.00000 0.78690 + 24 4PZ 0.00000 0.00000 0.00000 0.80069 + 25 5PX 0.00000 0.28435 0.00000 0.00000 0.42734 + 26 5PY 0.00000 0.00000 0.28435 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.31162 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.42734 + 27 5PZ 0.00000 0.50460 + 28 6D 0 0.00000 0.00000 0.00021 + 29 6D+1 0.00000 0.00000 0.00000 0.00013 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00013 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Li 1S 1.99950 0.99975 0.99975 0.00000 - 2 2S 0.04892 0.02446 0.02446 0.00000 - 3 3S -0.00581 -0.00291 -0.00291 0.00000 - 4 4PX 0.08086 0.04043 0.04043 0.00000 - 5 4PY 0.08086 0.04043 0.04043 0.00000 - 6 4PZ 0.05265 0.02633 0.02633 0.00000 - 7 5PX -0.00270 -0.00135 -0.00135 0.00000 - 8 5PY -0.00270 -0.00135 -0.00135 0.00000 - 9 5PZ 0.00715 0.00357 0.00357 0.00000 - 10 6D 0 0.01691 0.00845 0.00845 0.00000 - 11 6D+1 0.05082 0.02541 0.02541 0.00000 - 12 6D-1 0.05082 0.02541 0.02541 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 - 15 2 F 1S 1.99899 0.99949 0.99949 0.00000 - 16 2S 0.87799 0.43900 0.43900 0.00000 - 17 3S 1.06071 0.53036 0.53036 0.00000 - 18 4PX 1.09186 0.54593 0.54593 0.00000 - 19 4PY 1.09186 0.54593 0.54593 0.00000 - 20 4PZ 1.12112 0.56056 0.56056 0.00000 - 21 5PX 0.77893 0.38946 0.38946 0.00000 - 22 5PY 0.77893 0.38946 0.38946 0.00000 - 23 5PZ 0.82165 0.41083 0.41083 0.00000 - 24 6D 0 0.00022 0.00011 0.00011 0.00000 - 25 6D+1 0.00023 0.00012 0.00012 0.00000 - 26 6D-1 0.00023 0.00012 0.00012 0.00000 - 27 6D+2 0.00000 0.00000 0.00000 0.00000 - 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 1.99703 0.99851 0.99851 0.00000 + 2 2S 0.04606 0.02303 0.02303 0.00000 + 3 3S -0.00504 -0.00252 -0.00252 0.00000 + 4 4S 0.00146 0.00073 0.00073 0.00000 + 5 5PX 0.08060 0.04030 0.04030 0.00000 + 6 5PY 0.08060 0.04030 0.04030 0.00000 + 7 5PZ 0.05045 0.02523 0.02523 0.00000 + 8 6PX -0.00263 -0.00132 -0.00132 0.00000 + 9 6PY -0.00263 -0.00132 -0.00132 0.00000 + 10 6PZ 0.00691 0.00345 0.00345 0.00000 + 11 7PX 0.00007 0.00003 0.00003 0.00000 + 12 7PY 0.00007 0.00003 0.00003 0.00000 + 13 7PZ 0.00107 0.00054 0.00054 0.00000 + 14 8D 0 0.01698 0.00849 0.00849 0.00000 + 15 8D+1 0.05078 0.02539 0.02539 0.00000 + 16 8D-1 0.05078 0.02539 0.02539 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 F 1S 1.99899 0.99949 0.99949 0.00000 + 20 2S 0.87749 0.43875 0.43875 0.00000 + 21 3S 1.06231 0.53116 0.53116 0.00000 + 22 4PX 1.09201 0.54600 0.54600 0.00000 + 23 4PY 1.09201 0.54600 0.54600 0.00000 + 24 4PZ 1.11992 0.55996 0.55996 0.00000 + 25 5PX 0.77894 0.38947 0.38947 0.00000 + 26 5PY 0.77894 0.38947 0.38947 0.00000 + 27 5PZ 0.82615 0.41307 0.41307 0.00000 + 28 6D 0 0.00022 0.00011 0.00011 0.00000 + 29 6D+1 0.00023 0.00012 0.00012 0.00000 + 30 6D-1 0.00023 0.00012 0.00012 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Li 2.126285 0.250996 - 2 F 0.250996 9.371723 + 1 Li 2.125463 0.247093 + 2 F 0.247093 9.380351 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 - 1 Li 0.622719 0.000000 - 2 F -0.622719 0.000000 + 1 Li 0.627444 0.000000 + 2 F -0.627444 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 - 1 Li 0.622719 0.000000 - 2 F -0.622719 0.000000 - Electronic spatial extent (au): = 30.6435 + 1 Li 0.627444 0.000000 + 2 F -0.627444 0.000000 + Electronic spatial extent (au): = 30.6409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709 + X= 0.0000 Y= 0.0000 Z= -6.4620 Tot= 6.4620 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -7.1255 YY= -7.1255 ZZ= -0.5438 + XX= -7.1108 YY= -7.1108 ZZ= -0.5697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -2.1939 YY= -2.1939 ZZ= 4.3877 + XX= -2.1804 YY= -2.1804 ZZ= 4.3607 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000 - XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -1.3344 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.0607 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.3255 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3255 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000 + XXXX= -6.9424 YYYY= -6.9424 ZZZZ= -6.7808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590 + ZZZY= 0.0000 XXYY= -2.3141 XXZZ= -3.6185 YYZZ= -3.6185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02 - Symmetry A1 KE= 9.551602262522D+01 - Symmetry A2 KE= 5.656424801199D-52 - Symmetry B1 KE= 5.707063979688D+00 - Symmetry B2 KE= 5.707063979688D+00 + N-N= 9.137774610674D+00 E-N=-2.763748410037D+02 KE= 1.069101595534D+02 + Symmetry A1 KE= 9.549407758202D+01 + Symmetry A2 KE= 7.360747384959D-53 + Symmetry B1 KE= 5.708040985674D+00 + Symmetry B2 KE= 5.708040985674D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -26.113395 37.250293 - 2 O -2.444801 3.597919 - 3 O -1.372779 3.895708 - 4 O -0.489052 3.014091 - 5 O -0.464444 2.853532 - 6 O -0.464444 2.853532 - 7 V -0.002487 0.121686 - 8 V 0.049706 0.101587 - 9 V 0.049706 0.101587 - 10 V 0.087324 0.146697 - 11 V 0.155635 0.297985 - 12 V 0.192195 0.408336 - 13 V 0.192195 0.408336 - 14 V 0.297058 0.587255 - 15 V 0.365540 0.433923 - 16 V 0.365540 0.433923 - 17 V 0.438402 0.759709 - 18 V 0.438402 0.759709 - 19 V 0.540921 1.026475 - 20 V 1.672815 4.882938 - 21 V 1.794511 4.825963 - 22 V 1.794511 4.825963 - 23 V 2.611207 5.832168 - 24 V 4.135157 5.745569 - 25 V 4.159457 5.761203 - 26 V 4.159457 5.761203 - 27 V 4.161900 5.745859 - 28 V 4.161900 5.745859 - Total kinetic energy from orbitals= 1.069301505846D+02 + 1 O -26.114094 37.250292 + 2 O -2.445316 3.593839 + 3 O -1.373151 3.894848 + 4 O -0.489834 3.008060 + 5 O -0.464715 2.854020 + 6 O -0.464715 2.854020 + 7 V -0.004123 0.095724 + 8 V 0.049660 0.101500 + 9 V 0.049660 0.101500 + 10 V 0.086500 0.128625 + 11 V 0.141683 0.349515 + 12 V 0.192175 0.406085 + 13 V 0.192175 0.406085 + 14 V 0.291538 0.598650 + 15 V 0.365522 0.433923 + 16 V 0.365522 0.433923 + 17 V 0.438343 0.759025 + 18 V 0.438343 0.759025 + 19 V 0.536681 1.013275 + 20 V 1.663568 4.882915 + 21 V 1.794235 4.825516 + 22 V 1.794235 4.825516 + 23 V 2.602463 5.836602 + 24 V 3.955373 7.556073 + 25 V 4.158954 5.761298 + 26 V 4.158954 5.761298 + 27 V 4.161738 5.745859 + 28 V 4.161738 5.745859 + 29 V 4.332679 8.090381 + 30 V 5.605652 8.200543 + 31 V 5.605652 8.200543 + 32 V 5.677443 8.280499 + Total kinetic energy from orbitals= 1.069101595534D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 @@ -1262,20 +1457,20 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\F1Li1\LOOS\01-Apr-2019\0\\ - #p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.5 - 6359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107. - 1522874\MP3=-107.1475696\PUHF=-106.9451229\PMP2-0=-107.1522874\MP4SDQ= - -107.1535913\CCSD=-107.1525628\CCSD(T)=-107.1552769\RMSD=1.566e-09\PG= - C*V [C*(Li1F1)]\\@ + 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565 + \\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.946392\MP2=-107.182351\M + P3=-107.1816579\PUHF=-106.946392\PMP2-0=-107.182351\MP4SDQ=-107.188160 + 8\CCSD=-107.1871926\CCSD(T)=-107.1899462\RMSD=1.636e-09\PG=C*V [C*(Li1 + F1)]\\@ - SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE - REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS - STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. - THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG - Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds. - File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Mon Apr 1 15:09:19 2019. + ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS + TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD + BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, + UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:27:55 2019. diff --git a/G09/Mixed_core/Molecules/vdz/LiH.out b/G09/Mixed_core/Molecules/vdz/LiH.out index 0ae3359..87fd657 100644 --- a/G09/Mixed_core/Molecules/vdz/LiH.out +++ b/G09/Mixed_core/Molecules/vdz/LiH.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out + AtFile(1): Li.gbs + AtFile(1): H.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2816.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2817. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8814.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8815. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 13:45:07 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:27:55 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +118,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 AtZNuc= 3.0000000 1.0000000 - Leave Link 101 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +143,55 @@ 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 - Leave Link 202 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 + Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 + Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 + Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 + Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 + Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 + Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 + Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 + Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 + Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 + Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 + Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 + Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 + Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 + Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 + S 1 1.00 + Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 + Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 + Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 + P 1 1.00 + Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 3 1.00 + Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02 + Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01 + Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01 + S 1 1.00 + Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.2700000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 3 primitive shells out of 27 were deleted. + Ernie: 3 primitive shells out of 29 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 0.1469000000D+04 0.7665304626D-03 @@ -164,31 +210,35 @@ 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 0.2805000000D-01 0.1000000000D+01 - Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 + 0.9060000000D+00 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 - Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051 0.2403000000D-01 0.1000000000D+01 - Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 + 0.3242000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 0.1239000000D+00 0.1000000000D+01 - Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.288264253153 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 - Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.288264253153 0.1220000000D+00 0.1000000000D+01 - Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.288264253153 0.7270000000D+00 0.1000000000D+01 - There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. - There are 4 symmetry adapted cartesian basis functions of B1 symmetry. - There are 4 symmetry adapted cartesian basis functions of B2 symmetry. - There are 10 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. - There are 4 symmetry adapted basis functions of B1 symmetry. - There are 4 symmetry adapted basis functions of B2 symmetry. - 19 basis functions, 39 primitive gaussians, 20 cartesian basis functions + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 23 basis functions, 43 primitive gaussians, 24 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.9832780444 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -198,17 +248,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0 (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. - NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4 - NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 - Leave Link 302 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 23 RedAO= T EigKep= 5.34D-02 NBF= 12 1 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 + Leave Link 302 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -219,21 +269,22 @@ 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= -8.03659501417591 + Harris En= -8.03814727359750 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) - Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) - (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1 (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=868312. - IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 - LenX= 33522678 LenY= 33521796 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=890220. + IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 + LenX= 33510451 LenY= 33509434 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. @@ -241,128 +292,141 @@ 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -7.95916214514664 - DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02 - ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 - IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + E= -7.95766241763886 + DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95766241763886 IErMin= 1 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 - Gap= 0.263 Goal= None Shift= 0.000 - GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Gap= 0.264 Goal= None Shift= 0.000 + GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01 + RMSDP=6.92D-03 MaxDP=9.88D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: - E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T - DIIS: error= 1.51D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02 - ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02 - IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 - Coeff-Com: -0.118D+01 0.218D+01 + E= -7.96972706916937 Delta-E= -0.012064651531 Rises=F Damp=T + DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.96972706916937 IErMin= 2 ErrMin= 1.45D-02 + ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-03 BMatP= 1.55D-02 + IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 + Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.101D+01 0.201D+01 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02 + Coeff: -0.973D+00 0.197D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.19D-03 MaxDP=5.70D-02 DE=-1.21D-02 OVMax= 2.33D-02 Cycle 3 Pass 1 IDiag 1: - E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F - DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03 - ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 - Coeff-Com: 0.550D+00-0.102D+01 0.147D+01 + E= -7.98386496550356 Delta-E= -0.014137896334 Rises=F Damp=F + DIIS: error= 7.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98386496550356 IErMin= 3 ErrMin= 7.22D-04 + ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 4.47D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 + Coeff-Com: 0.469D+00-0.885D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.545D+00-0.101D+01 0.147D+01 - Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02 + Coeff: 0.465D+00-0.879D+00 0.141D+01 + Gap= 0.299 Goal= None Shift= 0.000 + RMSDP=4.35D-04 MaxDP=3.33D-03 DE=-1.41D-02 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: - E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F - DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04 - ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 - Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01 + E= -7.98395177935236 Delta-E= -0.000086813849 Rises=F Damp=F + DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98395177935236 IErMin= 4 ErrMin= 2.73D-04 + ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-07 BMatP= 1.09D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 + Coeff-Com: -0.204D+00 0.391D+00-0.902D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01 - Gap= 0.301 Goal= None Shift= 0.000 - RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03 + Coeff: -0.203D+00 0.390D+00-0.899D+00 0.171D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=1.92D-03 DE=-8.68D-05 OVMax= 4.93D-03 Cycle 5 Pass 1 IDiag 1: - E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F - DIIS: error= 5.03D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05 - ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07 + E= -7.98396043900888 Delta-E= -0.000008659657 Rises=F Damp=F + DIIS: error= 4.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98396043900888 IErMin= 5 ErrMin= 4.24D-05 + ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 8.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 - Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 - Gap= 0.301 Goal= None Shift= 0.000 - RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04 + Coeff-Com: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01 + Coeff: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=1.97D-04 DE=-8.66D-06 OVMax= 3.84D-04 Cycle 6 Pass 1 IDiag 1: - E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F - DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06 - ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08 + E= -7.98396055257041 Delta-E= -0.000000113562 Rises=F Damp=F + DIIS: error= 8.65D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98396055257041 IErMin= 6 ErrMin= 8.65D-06 + ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 - Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 - Gap= 0.301 Goal= None Shift= 0.000 - RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05 + Coeff-Com: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01 + Coeff: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=6.55D-06 MaxDP=6.20D-05 DE=-1.14D-07 OVMax= 1.70D-04 Cycle 7 Pass 1 IDiag 1: - E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F - DIIS: error= 6.84D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07 - ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10 + E= -7.98396056186735 Delta-E= -0.000000009297 Rises=F Damp=F + DIIS: error= 7.24D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98396056186735 IErMin= 7 ErrMin= 7.24D-07 + ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 8.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 - Coeff-Com: 0.144D+01 - Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 - Coeff: 0.144D+01 - Gap= 0.301 Goal= None Shift= 0.000 - RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06 + Coeff-Com: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00 + Coeff-Com: 0.136D+01 + Coeff: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00 + Coeff: 0.136D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=6.66D-07 MaxDP=4.99D-06 DE=-9.30D-09 OVMax= 9.78D-06 Cycle 8 Pass 1 IDiag 1: - E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 9.59D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08 - ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12 + E= -7.98396056190943 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 9.72D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98396056190943 IErMin= 8 ErrMin= 9.72D-08 + ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 6.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 - Coeff-Com: -0.120D-02 0.101D+01 - Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 - Coeff: -0.120D-02 0.101D+01 - Gap= 0.301 Goal= None Shift= 0.000 - RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06 + Coeff-Com: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01 + Coeff-Com: -0.182D+00 0.116D+01 + Coeff: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01 + Coeff: -0.182D+00 0.116D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=6.36D-08 MaxDP=7.83D-07 DE=-4.21D-11 OVMax= 1.17D-06 Cycle 9 Pass 1 IDiag 1: - E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08 - ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14 + E= -7.98396056191028 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98396056191028 IErMin= 9 ErrMin= 1.90D-08 + ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-15 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 - Coeff-Com: 0.848D-02-0.135D+00 0.113D+01 - Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 - Coeff: 0.848D-02-0.135D+00 0.113D+01 - Gap= 0.301 Goal= None Shift= 0.000 - RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07 + Coeff-Com: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03 + Coeff-Com: 0.122D-01-0.111D+00 0.110D+01 + Coeff: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03 + Coeff: 0.122D-01-0.111D+00 0.110D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=1.03D-08 MaxDP=7.57D-08 DE=-8.53D-13 OVMax= 2.15D-07 - SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles - NFock= 9 Conv=0.88D-08 -V/T= 2.0010 + Cycle 10 Pass 1 IDiag 1: + E= -7.98396056191029 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.12D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -7.98396056191029 IErMin=10 ErrMin= 1.12D-09 + ErrMax= 1.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-17 BMatP= 3.06D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04 + Coeff-Com: -0.633D-03 0.769D-02-0.156D+00 0.115D+01 + Coeff: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04 + Coeff: -0.633D-03 0.769D-02-0.156D+00 0.115D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=8.36D-10 MaxDP=7.39D-09 DE=-1.42D-14 OVMax= 1.58D-08 + + SCF Done: E(ROHF) = -7.98396056191 A.U. after 10 cycles + NFock= 10 Conv=0.84D-09 -V/T= 2.0012 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00 + KE= 7.974359925839D+00 PE=-2.040462304499D+01 EE= 3.463024512807D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -374,19 +438,19 @@ 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 - Range of M.O.s used for correlation: 1 19 - NBasis= 19 NAE= 2 NBE= 2 NFC= 0 NFV= 0 - NROrb= 19 NOA= 2 NOB= 2 NVA= 17 NVB= 17 - Singles contribution to E2= -0.2003369026D-17 - Leave Link 801 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 23 NOA= 2 NOB= 2 NVA= 21 NVB= 21 + Singles contribution to E2= -0.2552669856D-18 + Leave Link 801 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33383877 - LASXX= 1709 LTotXX= 1709 LenRXX= 1709 - LTotAB= 2200 MaxLAS= 7980 LenRXY= 7980 - NonZer= 8892 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 730585 + ModeAB= 2 MOrb= 2 LenV= 33379908 + LASXX= 3160 LTotXX= 3160 LenRXX= 3160 + LTotAB= 3881 MaxLAS= 13800 LenRXY= 13800 + NonZer= 15042 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737856 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -395,11 +459,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33383877 - LASXX= 1709 LTotXX= 1709 LenRXX= 7980 - LTotAB= 1707 MaxLAS= 7980 LenRXY= 1707 - NonZer= 8892 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 730583 + ModeAB= 2 MOrb= 2 LenV= 33379908 + LASXX= 3160 LTotXX= 3160 LenRXX= 13800 + LTotAB= 3148 MaxLAS= 13800 LenRXY= 3148 + NonZer= 15042 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737844 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -409,24 +473,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7436973195D-05 E2= -0.2895729508D-04 - alpha-beta T2 = 0.1281703782D-01 E2= -0.2272229485D-01 - beta-beta T2 = 0.7436973195D-05 E2= -0.2895729508D-04 - ANorm= 0.1006395505D+01 - E2 = -0.2278020944D-01 EUMP2 = -0.80064637059913D+01 + alpha-alpha T2 = 0.1940332053D-04 E2= -0.1381261602D-03 + alpha-beta T2 = 0.1504305714D-01 E2= -0.5148112231D-01 + beta-beta T2 = 0.1940332053D-04 E2= -0.1381261602D-03 + ANorm= 0.1007512711D+01 + E2 = -0.5175737463D-01 EUMP2 = -0.80357179365407D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80064637060D+01 - Leave Link 804 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.79839605619D+01 E(PMP2)= -0.80357179365D+01 + Leave Link 804 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=840442. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -437,103 +501,135 @@ NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - MP4(R+Q)= 0.61224217D-02 + MP4(R+Q)= 0.10261849D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.1699043D-03 conv= 1.00D-05. - RLE energy= -0.0224942623 - E3= -0.58328396D-02 EROMP3= -0.80122965455D+01 - E4(SDQ)= -0.16691902D-02 ROMP4(SDQ)= -0.80139657357D+01 + Norm of the A-vectors is 2.5488710D-03 conv= 1.00D-05. + RLE energy= -0.0513867143 + E3= -0.98885155D-02 EROMP3= -0.80456064521D+01 + E4(SDQ)= -0.21707581D-02 ROMP4(SDQ)= -0.80477772102D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.22490627E-01 E(Corr)= -8.0061741239 - NORM(A)= 0.10061891D+01 + DE(Corr)= -0.51384041E-01 E(Corr)= -8.0353446026 + NORM(A)= 0.10072850D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.8694400D-02 conv= 1.00D-05. - RLE energy= -0.0232655479 - DE(Corr)= -0.28248804E-01 E(CORR)= -8.0119323001 Delta=-5.76D-03 - NORM(A)= 0.10066649D+01 + Norm of the A-vectors is 4.5691673D-02 conv= 1.00D-05. + RLE energy= -0.0524427967 + DE(Corr)= -0.61184162E-01 E(CORR)= -8.0451447241 Delta=-9.80D-03 + NORM(A)= 0.10077018D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.5383355D-02 conv= 1.00D-05. - RLE energy= -0.0244999635 - DE(Corr)= -0.28487238E-01 E(CORR)= -8.0121707347 Delta=-2.38D-04 - NORM(A)= 0.10075427D+01 + Norm of the A-vectors is 4.2397781D-02 conv= 1.00D-05. + RLE energy= -0.0556051134 + DE(Corr)= -0.61435354E-01 E(CORR)= -8.0453959158 Delta=-2.51D-04 + NORM(A)= 0.10092844D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.0054340D-02 conv= 1.00D-05. - RLE energy= -0.0316228267 - DE(Corr)= -0.28897642E-01 E(CORR)= -8.0125811389 Delta=-4.10D-04 - NORM(A)= 0.10143337D+01 + Norm of the A-vectors is 3.1744697D-02 conv= 1.00D-05. + RLE energy= -1.6631173587 + DE(Corr)= -0.62265610E-01 E(CORR)= -8.0462261714 Delta=-8.30D-04 + NORM(A)= 0.85630444D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.3872773D-03 conv= 1.00D-05. - RLE energy= -0.0287067448 - DE(Corr)= -0.31242640E-01 E(CORR)= -8.0149261364 Delta=-2.34D-03 - NORM(A)= 0.10113625D+01 + Norm of the A-vectors is 1.7190326D+01 conv= 1.00D-05. + RLE energy= -0.0252090114 + DE(Corr)= 0.83044718 E(CORR)= -7.1535133813 Delta= 8.93D-01 + NORM(A)= 0.10025760D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.0901509D-02 conv= 1.00D-05. - RLE energy= -0.0311025538 - DE(Corr)= -0.30301758E-01 E(CORR)= -8.0139852546 Delta= 9.41D-04 - NORM(A)= 0.10140703D+01 + Norm of the A-vectors is 1.3078786D-01 conv= 1.00D-05. + RLE energy= -0.0641043228 + DE(Corr)= -0.54253991E-01 E(CORR)= -8.0382145525 Delta=-8.85D-01 + NORM(A)= 0.10142847D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.7394899D-04 conv= 1.00D-05. - RLE energy= -0.0310791151 - DE(Corr)= -0.31090597E-01 E(CORR)= -8.0147740934 Delta=-7.89D-04 - NORM(A)= 0.10140235D+01 + Norm of the A-vectors is 6.1924980D-03 conv= 1.00D-05. + RLE energy= -0.0640290378 + DE(Corr)= -0.64439228E-01 E(CORR)= -8.0483997897 Delta=-1.02D-02 + NORM(A)= 0.10142187D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 8.8560090D-05 conv= 1.00D-05. - RLE energy= -0.0310790328 - DE(Corr)= -0.31080046E-01 E(CORR)= -8.0147635423 Delta= 1.06D-05 - NORM(A)= 0.10140232D+01 + Norm of the A-vectors is 5.8110940D-03 conv= 1.00D-05. + RLE energy= -0.0640502247 + DE(Corr)= -0.64410570E-01 E(CORR)= -8.0483711317 Delta= 2.87D-05 + NORM(A)= 0.10142664D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.2252724D-05 conv= 1.00D-05. - RLE energy= -0.0310806628 - DE(Corr)= -0.31079889E-01 E(CORR)= -8.0147633859 Delta= 1.56D-07 - NORM(A)= 0.10140273D+01 + Norm of the A-vectors is 5.4727263D-03 conv= 1.00D-05. + RLE energy= -0.0641085071 + DE(Corr)= -0.64419258E-01 E(CORR)= -8.0483798194 Delta=-8.69D-06 + NORM(A)= 0.10143724D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 6.3479641D-06 conv= 1.00D-05. - RLE energy= -0.0310807389 - DE(Corr)= -0.31080694E-01 E(CORR)= -8.0147641906 Delta=-8.05D-07 - NORM(A)= 0.10140276D+01 + Norm of the A-vectors is 4.9948457D-03 conv= 1.00D-05. + RLE energy= -0.0646569587 + DE(Corr)= -0.64442069E-01 E(CORR)= -8.0484026308 Delta=-2.28D-05 + NORM(A)= 0.10155546D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.5133087D-06 conv= 1.00D-05. - RLE energy= -0.0310807279 - DE(Corr)= -0.31080738E-01 E(CORR)= -8.0147642347 Delta=-4.40D-08 - NORM(A)= 0.10140275D+01 - CI/CC converged in 11 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 2.51D-06 Conv= 1.00D-05 - Largest amplitude= 5.38D-02 - Time for triples= 0.40 seconds. - T4(CCSD)= -0.94822610D-05 - T5(CCSD)= 0.23751002D-06 - CCSD(T)= -0.80147734794D+01 + Norm of the A-vectors is 1.6877215D-04 conv= 1.00D-05. + RLE energy= -0.0646571988 + DE(Corr)= -0.64658107E-01 E(CORR)= -8.0486186688 Delta=-2.16D-04 + NORM(A)= 0.10155572D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.4180414D-05 conv= 1.00D-05. + RLE energy= -0.0646575704 + DE(Corr)= -0.64657565E-01 E(CORR)= -8.0486181272 Delta= 5.42D-07 + NORM(A)= 0.10155579D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.4797391D-05 conv= 1.00D-05. + RLE energy= -0.0646578975 + DE(Corr)= -0.64657679E-01 E(CORR)= -8.0486182406 Delta=-1.13D-07 + NORM(A)= 0.10155585D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.2901696D-06 conv= 1.00D-05. + RLE energy= -0.0646578764 + DE(Corr)= -0.64657868E-01 E(CORR)= -8.0486184301 Delta=-1.89D-07 + NORM(A)= 0.10155584D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0923875D-06 conv= 1.00D-05. + RLE energy= -0.0646578393 + DE(Corr)= -0.64657850E-01 E(CORR)= -8.0486184124 Delta= 1.77D-08 + NORM(A)= 0.10155584D+01 + CI/CC converged in 15 iterations to DelEn= 1.77D-08 Conv= 1.00D-07 ErrA1= 1.09D-06 Conv= 1.00D-05 + Largest amplitude= 5.37D-02 + Time for triples= 0.48 seconds. + T4(CCSD)= -0.49602168D-04 + T5(CCSD)= 0.16708434D-05 + CCSD(T)= -0.80486663437D+01 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 1.5 + Leave Link 913 at Tue Apr 9 11:28:02 2019, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -546,338 +642,450 @@ Orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) - (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) The electronic state is 1-SG. - Alpha occ. eigenvalues -- -2.45201 -0.29939 - Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225 - Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319 - Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276 - Alpha virt. eigenvalues -- 1.78276 1.95293 + Alpha occ. eigenvalues -- -2.45237 -0.29973 + Alpha virt. eigenvalues -- -0.00004 0.04249 0.04249 0.10056 0.13930 + Alpha virt. eigenvalues -- 0.17783 0.17783 0.27833 0.36307 0.36307 + Alpha virt. eigenvalues -- 0.36624 0.36624 0.53631 0.91978 1.78252 + Alpha virt. eigenvalues -- 1.78252 1.95193 4.07242 5.59484 5.59484 + Alpha virt. eigenvalues -- 5.71836 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V - Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258 - 1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000 - 2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000 - 3 3S -0.00474 0.11161 0.81924 0.00000 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337 - 6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381 - 9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000 - 10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000 - 16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000 - 17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747 - 19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000 + Eigenvalues -- -2.45237 -0.29973 -0.00004 0.04249 0.04249 + 1 1 Li 1S 0.99829 -0.11104 -0.06755 0.00000 0.00000 + 2 2S 0.00451 0.28414 -0.13486 0.00000 0.00000 + 3 3S -0.00460 0.11216 0.86658 0.00000 0.00000 + 4 4S 0.00014 -0.00306 -0.05115 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.08235 + 6 5PY 0.00000 0.00000 0.00000 0.08235 0.00000 + 7 5PZ 0.01127 -0.26883 0.22574 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.94445 + 9 6PY 0.00000 0.00000 0.00000 0.94445 0.00000 + 10 6PZ -0.00243 -0.01012 0.49567 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285 + 12 7PY 0.00000 0.00000 0.00000 0.00285 0.00000 + 13 7PZ 0.00307 -0.00355 0.00106 0.00000 0.00000 + 14 8D 0 -0.00365 0.05302 0.01784 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.05291 + 16 8D-1 0.00000 0.00000 0.00000 0.05291 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00343 0.39243 -0.07167 0.00000 0.00000 + 20 2S 0.00974 0.25840 -0.03971 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00748 + 22 3PY 0.00000 0.00000 0.00000 0.00748 0.00000 + 23 3PZ 0.00141 0.01343 0.00095 0.00000 0.00000 6 7 8 9 10 V V V V V - Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449 - 1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495 - 2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910 - 3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576 - 4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000 - 5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000 - 6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971 - 7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000 - 8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000 - 9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457 - 10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436 - 11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000 - 12 6D-1 0.00000 0.00000 0.12077 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758 - 16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940 - 17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000 - 18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000 - 19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893 + Eigenvalues -- 0.10056 0.13930 0.17783 0.17783 0.27833 + 1 1 Li 1S 0.01606 -0.12764 0.00000 0.00000 0.05279 + 2 2S -0.00919 1.69727 0.00000 0.00000 -0.99548 + 3 3S -0.71713 -1.58090 0.00000 0.00000 0.30809 + 4 4S 0.00912 0.15556 0.00000 0.00000 -0.10257 + 5 5PX 0.00000 0.00000 1.27020 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 1.27020 0.00000 + 7 5PZ -0.33730 0.59465 0.00000 0.00000 0.99775 + 8 6PX 0.00000 0.00000 -0.86770 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.86770 0.00000 + 10 6PZ 1.11268 -0.28094 0.00000 0.00000 -0.28284 + 11 7PX 0.00000 0.00000 -0.00547 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00547 0.00000 + 13 7PZ -0.00050 -0.00346 0.00000 0.00000 -0.00794 + 14 8D 0 -0.04455 0.06780 0.00000 0.00000 0.51864 + 15 8D+1 0.00000 0.00000 0.12000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.12000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.09612 -0.00944 0.00000 0.00000 0.08444 + 20 2S 0.58154 0.05171 0.00000 0.00000 0.78161 + 21 3PX 0.00000 0.00000 0.01049 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.01049 0.00000 + 23 3PZ 0.00669 0.00047 0.00000 0.00000 -0.00266 11 12 13 14 15 V V V V V - Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117 - 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910 - 2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666 - 3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112 - 4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000 - 5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700 - 7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000 - 8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956 - 11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000 - 12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 - 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873 - 16 2S 0.00000 0.00000 0.00000 0.00000 3.66169 - 17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000 - 18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559 - 16 17 18 19 - 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1 1 Li 1S 2.01853 - 2 2S -0.00781 0.16795 - 3 3S -0.00549 0.05568 0.02496 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000 - 16 2S -0.00479 0.09032 0.03108 0.00000 0.00000 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000 + 1 1 Li 1S 2.01784 + 2 2S -0.00705 0.16151 + 3 3S -0.00539 0.05486 0.02520 + 4 4S 0.00087 -0.00034 -0.00014 0.00002 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00293 0.06715 0.02009 -0.00011 0.00000 + 20 2S -0.00574 0.09132 0.03223 -0.00030 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ -0.00001 0.00076 0.00010 -0.00001 0.00000 6 7 8 9 10 - 6 4PZ 0.15046 - 7 5PX 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 - 9 5PZ 0.00344 0.00000 0.00000 0.00022 - 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033 - 16 2S 0.08643 0.00000 0.00000 0.00216 0.01025 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.14480 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00338 0.00000 0.00000 0.00022 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00024 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.09174 0.00000 0.00000 0.00153 + 20 2S 0.00000 0.08753 0.00000 0.00000 0.00221 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00075 0.00000 0.00000 -0.00001 11 12 13 14 15 - 11 6D+1 0.00000 - 12 6D-1 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827 - 16 2S 0.00000 0.00000 0.00000 0.00000 0.13483 - 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 17 18 19 - 16 2S 0.12594 - 17 3PX 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 - 19 3PZ 0.00000 0.00000 0.00000 0.00033 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00004 + 14 8D 0 0.00000 0.00000 0.00000 0.00565 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00004 0.01941 0.00000 + 20 2S 0.00000 0.00000 0.00005 0.01011 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.30803 + 20 2S 0.00000 0.00000 0.00000 0.13894 0.13374 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00036 Gross orbital populations: Total Alpha Beta Spin - 1 1 Li 1S 1.99747 0.99874 0.99874 0.00000 - 2 2S 0.37539 0.18769 0.18769 0.00000 - 3 3S 0.12633 0.06316 0.06316 0.00000 - 4 4PX 0.00000 0.00000 0.00000 0.00000 - 5 4PY 0.00000 0.00000 0.00000 0.00000 - 6 4PZ 0.33457 0.16729 0.16729 0.00000 - 7 5PX 0.00000 0.00000 0.00000 0.00000 - 8 5PY 0.00000 0.00000 0.00000 0.00000 - 9 5PZ 0.00735 0.00368 0.00368 0.00000 - 10 6D 0 0.03678 0.01839 0.01839 0.00000 - 11 6D+1 0.00000 0.00000 0.00000 0.00000 - 12 6D-1 0.00000 0.00000 0.00000 0.00000 - 13 6D+2 0.00000 0.00000 0.00000 0.00000 - 14 6D-2 0.00000 0.00000 0.00000 0.00000 - 15 2 H 1S 0.64398 0.32199 0.32199 0.00000 - 16 2S 0.47622 0.23811 0.23811 0.00000 - 17 3PX 0.00000 0.00000 0.00000 0.00000 - 18 3PY 0.00000 0.00000 0.00000 0.00000 - 19 3PZ 0.00191 0.00096 0.00096 0.00000 + 1 1 Li 1S 1.99760 0.99880 0.99880 0.00000 + 2 2S 0.36822 0.18411 0.18411 0.00000 + 3 3S 0.12696 0.06348 0.06348 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.32843 0.16422 0.16422 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00732 0.00366 0.00366 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00038 0.00019 0.00019 0.00000 + 14 8D 0 0.03516 0.01758 0.01758 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.64388 0.32194 0.32194 0.00000 + 20 2S 0.49010 0.24505 0.24505 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00196 0.00098 0.00098 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Li 2.459978 0.417912 - 2 H 0.417912 0.704198 + 1 Li 2.448144 0.415922 + 2 H 0.415922 0.720013 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 - 1 Li 0.122110 0.000000 - 2 H -0.122110 0.000000 + 1 Li 0.135935 0.000000 + 2 H -0.135935 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 0.000000 - Electronic spatial extent (au): = 20.3401 + Electronic spatial extent (au): = 20.3660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765 + X= 0.0000 Y= 0.0000 Z= 5.9834 Tot= 5.9834 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -5.5236 YY= -5.5236 ZZ= -6.9207 + XX= -5.5166 YY= -5.5166 ZZ= -6.9694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.4657 YY= 0.4657 ZZ= -0.9314 + XX= 0.4843 YY= 0.4843 ZZ= -0.9686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000 - XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 4.3129 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= 14.0699 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3125 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000 + XXXX= -13.3303 YYYY= -13.3303 ZZZZ= -32.8852 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237 + ZZZY= 0.0000 XXYY= -4.4434 XXZZ= -7.6422 YYZZ= -7.6422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00 - Symmetry A1 KE= 7.975630312462D+00 - Symmetry A2 KE=-8.523332719593D-52 + N-N= 9.832780444388D-01 E-N=-2.040462305107D+01 KE= 7.974359925839D+00 + Symmetry A1 KE= 7.974359925839D+00 + Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -2.452010 3.607080 - 2 O -0.299387 0.380736 - 3 V 0.001316 0.112983 - 4 V 0.042578 0.065683 - 5 V 0.042578 0.065683 - 6 V 0.100603 0.144529 - 7 V 0.152245 0.300029 - 8 V 0.178083 0.327465 - 9 V 0.178083 0.327465 - 10 V 0.284494 0.420173 - 11 V 0.363192 0.431606 - 12 V 0.363192 0.431606 - 13 V 0.366399 0.433650 - 14 V 0.366399 0.433650 - 15 V 0.581171 0.736418 - 16 V 0.920547 1.512673 - 17 V 1.782756 1.964067 - 18 V 1.782756 1.964067 - 19 V 1.952930 2.200691 - Total kinetic energy from orbitals= 7.975630312462D+00 + 1 O -2.452374 3.607229 + 2 O -0.299733 0.379951 + 3 V -0.000035 0.094628 + 4 V 0.042493 0.065786 + 5 V 0.042493 0.065786 + 6 V 0.100558 0.142129 + 7 V 0.139296 0.351552 + 8 V 0.177825 0.324876 + 9 V 0.177825 0.324876 + 10 V 0.278335 0.428323 + 11 V 0.363072 0.431626 + 12 V 0.363072 0.431626 + 13 V 0.366240 0.433650 + 14 V 0.366240 0.433650 + 15 V 0.536312 0.643976 + 16 V 0.919777 1.506436 + 17 V 1.782522 1.964375 + 18 V 1.782522 1.964375 + 19 V 1.951932 2.189052 + 20 V 4.072423 9.854816 + 21 V 5.594845 8.198897 + 22 V 5.594845 8.198897 + 23 V 5.718362 8.302973 + Total kinetic energy from orbitals= 7.974359925839D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 @@ -914,19 +1122,19 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1Li1\LOOS\27-Mar-2019\ - 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ - 0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98368 - 35\MP2=-8.0064637\MP3=-8.0122965\PUHF=-7.9836835\PMP2-0=-8.0064637\MP4 - SDQ=-8.0139657\CCSD=-8.0147642\CCSD(T)=-8.0147735\RMSD=8.824e-09\PG=C* - V [C*(H1Li1)]\\@ + 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H, + 1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9839606\MP2=-8 + .0357179\MP3=-8.0456065\PUHF=-7.9839606\PMP2-0=-8.0357179\MP4SDQ=-8.04 + 77772\CCSD=-8.0486184\CCSD(T)=-8.0486663\RMSD=8.356e-10\PG=C*V [C*(H1L + i1)]\\@ - ONE OF THE BENEFITS OF A COLLEGE EDUCATION - IS TO SHOW THE BOY ITS LITTLE AVAIL - EMERSON IN 'CULTURE' - Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. + GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE + GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. + -- PROF. LEN SHAPIRO, NDSU + Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 13:45:13 2019. + Normal termination of Gaussian 09 at Tue Apr 9 11:28:03 2019. diff --git a/G09/Mixed_core/Molecules/vdz/Na2.out b/G09/Mixed_core/Molecules/vdz/Na2.out index f654f29..ab7285a 100644 --- a/G09/Mixed_core/Molecules/vdz/Na2.out +++ b/G09/Mixed_core/Molecules/vdz/Na2.out @@ -1,9 +1,10 @@ Entering Gaussian System, Link 0=g09 Input=Na2.inp Output=Na2.out + AtFile(1): Na.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2838.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2839. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8816.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8817. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +77,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 13:48:29 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:28:03 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +117,7 @@ NQMom= 10.4000000 10.4000000 NMagM= 2.2175200 2.2175200 AtZNuc= 11.0000000 11.0000000 - Leave Link 101 at Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 101 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +142,77 @@ 2 11 0 0.000000 0.000000 -1.507479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 - Leave Link 202 at Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 2 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04 + Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03 + Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02 + Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02 + Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01 + Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01 + Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01 + Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02 + Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03 + Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03 + Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04 + Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04 + Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03 + Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02 + Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02 + Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01 + Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01 + Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02 + Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01 + Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01 + Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05 + Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04 + Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04 + Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03 + Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03 + Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02 + Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02 + Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02 + Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01 + Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01 + Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01 + S 1 1.00 + Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03 + Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02 + Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01 + Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01 + Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01 + Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01 + Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04 + Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03 + Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02 + Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02 + Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02 + Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02 + Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01 + P 1 1.00 + Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 20 primitive shells out of 100 were deleted. + Ernie: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 0.3170000000D+05 0.4576968739D-03 @@ -177,25 +244,31 @@ 0.5640000000D-01 0.1064412228D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 0.2307000000D-01 0.1000000000D+01 - Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 + 0.7040000000D+00 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 - Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 - Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 0.2053000000D-01 0.1000000000D+01 - Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 + 0.7610000000D+00 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 0.9730000000D-01 0.1000000000D+01 - Atom Na2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.848722839022 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 + 0.2949000000D+01 0.1000000000D+01 + Atom Na2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.848722839022 0.3170000000D+05 0.4576968739D-03 0.4755000000D+04 0.3541553722D-02 0.1082000000D+04 0.1821428338D-01 @@ -205,7 +278,7 @@ 0.1330000000D+02 0.3709987233D+00 0.4392000000D+01 0.6338688302D-01 0.5889000000D+00 0.6939680803D-02 - Atom Na2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.848722839022 0.1082000000D+04 -0.4526150790D-04 0.3064000000D+03 -0.5966383369D-03 0.9953000000D+02 -0.5970014817D-02 @@ -214,7 +287,7 @@ 0.4392000000D+01 0.9835167592D-01 0.1676000000D+01 0.5860734427D+00 0.5889000000D+00 0.4323455809D+00 - Atom Na2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.848722839022 0.1082000000D+04 0.1131296858D-04 0.3064000000D+03 -0.4558907345D-04 0.3542000000D+02 -0.1922093388D-02 @@ -223,43 +296,49 @@ 0.1676000000D+01 0.1538630902D-01 0.5889000000D+00 -0.1890802127D+00 0.5640000000D-01 0.1064412228D+01 - Atom Na2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022 0.2307000000D-01 0.1000000000D+01 - Atom Na2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022 + 0.7040000000D+00 0.1000000000D+01 + Atom Na2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.848722839022 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 - Atom Na2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.848722839022 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 - Atom Na2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022 0.2053000000D-01 0.1000000000D+01 - Atom Na2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022 + 0.7610000000D+00 0.1000000000D+01 + Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022 0.9730000000D-01 0.1000000000D+01 - There are 10 symmetry adapted cartesian basis functions of AG symmetry. - There are 1 symmetry adapted cartesian basis functions of B1G symmetry. - There are 4 symmetry adapted cartesian basis functions of B2G symmetry. - There are 4 symmetry adapted cartesian basis functions of B3G symmetry. - There are 1 symmetry adapted cartesian basis functions of AU symmetry. - There are 10 symmetry adapted cartesian basis functions of B1U symmetry. - There are 4 symmetry adapted cartesian basis functions of B2U symmetry. - There are 4 symmetry adapted cartesian basis functions of B3U symmetry. - There are 9 symmetry adapted basis functions of AG symmetry. - There are 1 symmetry adapted basis functions of B1G symmetry. - There are 4 symmetry adapted basis functions of B2G symmetry. - There are 4 symmetry adapted basis functions of B3G symmetry. - There are 1 symmetry adapted basis functions of AU symmetry. - There are 9 symmetry adapted basis functions of B1U symmetry. - There are 4 symmetry adapted basis functions of B2U symmetry. - There are 4 symmetry adapted basis functions of B3U symmetry. - 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022 + 0.2949000000D+01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 21.2375873045 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -269,18 +348,18 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1 (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= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4 - NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 - Leave Link 302 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 54 RedAO= T EigKep= 5.16D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 303 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -291,24 +370,26 @@ 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= -323.299127004220 + Harris En= -323.306949128350 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: - Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) - (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) - (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) - (SGU) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.2 (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=1113321. - IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 - LenX= 33465865 LenY= 33463980 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011560. + IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 + LenX= 33222993 LenY= 33219188 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. @@ -316,128 +397,142 @@ 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -323.693296891994 - DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -323.693296891994 IErMin= 1 ErrMin= 1.47D-02 - ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 7.85D-03 - IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + E= -323.682054766193 + DIIS: error= 8.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.682054766193 IErMin= 1 ErrMin= 8.36D-02 + ErrMax= 8.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-02 BMatP= 8.33D-02 + IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.183 Goal= None Shift= 0.000 GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=5.77D-03 MaxDP=4.83D-02 OVMax= 4.02D-02 + RMSDP=6.35D-03 MaxDP=1.16D-01 OVMax= 6.95D-02 Cycle 2 Pass 1 IDiag 1: - E= -323.698096574920 Delta-E= -0.004799682926 Rises=F Damp=T - DIIS: error= 7.60D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -323.698096574920 IErMin= 2 ErrMin= 7.60D-03 - ErrMax= 7.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.85D-03 - IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02 - Coeff-Com: -0.116D+01 0.216D+01 + E= -323.692755398514 Delta-E= -0.010700632321 Rises=F Damp=T + DIIS: error= 4.09D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.692755398514 IErMin= 2 ErrMin= 4.09D-02 + ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 8.33D-02 + IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01 + Coeff-Com: -0.853D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.107D+01 0.207D+01 + Coeff: -0.504D+00 0.150D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=3.96D-03 MaxDP=4.24D-02 DE=-4.80D-03 OVMax= 1.09D-02 + RMSDP=3.50D-03 MaxDP=5.08D-02 DE=-1.07D-02 OVMax= 2.01D-02 Cycle 3 Pass 1 IDiag 1: - E= -323.704013802846 Delta-E= -0.005917227926 Rises=F Damp=F - DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -323.704013802846 IErMin= 3 ErrMin= 6.89D-04 - ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.30D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 - Coeff-Com: 0.396D+00-0.761D+00 0.136D+01 + E= -323.704426347984 Delta-E= -0.011670949470 Rises=F Damp=F + DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.704426347984 IErMin= 3 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 1.94D-02 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Coeff-Com: 0.415D-01-0.125D+00 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.394D+00-0.755D+00 0.136D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=5.80D-04 MaxDP=7.79D-03 DE=-5.92D-03 OVMax= 3.92D-03 + Coeff: 0.409D-01-0.124D+00 0.108D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=6.08D-04 MaxDP=1.19D-02 DE=-1.17D-02 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: - E= -323.704055764505 Delta-E= -0.000041961659 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -323.704055764505 IErMin= 4 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.92D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: -0.408D-01 0.799D-01-0.239D+00 0.120D+01 + E= -323.704582827502 Delta-E= -0.000156479518 Rises=F Damp=F + DIIS: error= 4.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.704582827502 IErMin= 4 ErrMin= 4.12D-04 + ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 6.60D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 + Coeff-Com: 0.672D-02-0.736D-02-0.181D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.408D-01 0.798D-01-0.238D+00 0.120D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=7.95D-05 MaxDP=1.09D-03 DE=-4.20D-05 OVMax= 2.08D-04 + Coeff: 0.669D-02-0.733D-02-0.180D+00 0.118D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=2.10D-04 MaxDP=4.24D-03 DE=-1.56D-04 OVMax= 4.81D-03 Cycle 5 Pass 1 IDiag 1: - E= -323.704056363087 Delta-E= -0.000000598582 Rises=F Damp=F - DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -323.704056363087 IErMin= 5 ErrMin= 1.19D-05 - ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 - Coeff: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=8.51D-06 MaxDP=1.14D-04 DE=-5.99D-07 OVMax= 1.03D-04 + E= -323.704596427683 Delta-E= -0.000013600181 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.704596427683 IErMin= 5 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.09D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.443D-02 0.861D-02 0.178D-01-0.373D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.443D-02 0.860D-02 0.178D-01-0.373D+00 0.135D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=6.42D-05 MaxDP=1.30D-03 DE=-1.36D-05 OVMax= 1.44D-03 Cycle 6 Pass 1 IDiag 1: - E= -323.704056378984 Delta-E= -0.000000015897 Rises=F Damp=F - DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -323.704056378984 IErMin= 6 ErrMin= 1.73D-06 - ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.66D-09 + E= -323.704597276616 Delta-E= -0.000000848934 Rises=F Damp=F + DIIS: error= 9.28D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.704597276616 IErMin= 6 ErrMin= 9.28D-06 + ErrMax= 9.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 - Coeff: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.59D-08 OVMax= 2.64D-05 + Coeff-Com: -0.281D-03 0.345D-03 0.662D-02-0.359D-01 0.518D-01 0.977D+00 + Coeff: -0.281D-03 0.345D-03 0.662D-02-0.359D-01 0.518D-01 0.977D+00 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=3.54D-06 MaxDP=6.70D-05 DE=-8.49D-07 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: - E= -323.704056379451 Delta-E= -0.000000000467 Rises=F Damp=F - DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -323.704056379451 IErMin= 7 ErrMin= 3.54D-07 - ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.12D-11 + E= -323.704597286167 Delta-E= -0.000000009551 Rises=F Damp=F + DIIS: error= 4.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.704597286167 IErMin= 7 ErrMin= 4.02D-06 + ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 - Coeff-Com: 0.148D+01 - Coeff: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 - Coeff: 0.148D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=2.86D-07 MaxDP=2.38D-06 DE=-4.67D-10 OVMax= 7.35D-06 + Coeff-Com: 0.158D-03-0.236D-03-0.288D-02 0.147D-01-0.142D-01-0.715D+00 + Coeff-Com: 0.172D+01 + Coeff: 0.158D-03-0.236D-03-0.288D-02 0.147D-01-0.142D-01-0.715D+00 + Coeff: 0.172D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=3.57D-05 DE=-9.55D-09 OVMax= 7.99D-05 Cycle 8 Pass 1 IDiag 1: - E= -323.704056379470 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -323.704056379470 IErMin= 8 ErrMin= 4.05D-08 - ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-12 + E= -323.704597288160 Delta-E= -0.000000001993 Rises=F Damp=F + DIIS: error= 2.56D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.704597288160 IErMin= 8 ErrMin= 2.56D-07 + ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 - Coeff-Com: -0.280D+00 0.121D+01 - Coeff: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 - Coeff: -0.280D+00 0.121D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=3.29D-08 MaxDP=2.77D-07 DE=-1.90D-11 OVMax= 7.90D-07 + Coeff-Com: -0.386D-04 0.610D-04 0.585D-03-0.316D-02 0.309D-02 0.150D+00 + Coeff-Com: -0.386D+00 0.124D+01 + Coeff: -0.386D-04 0.610D-04 0.585D-03-0.316D-02 0.309D-02 0.150D+00 + Coeff: -0.386D+00 0.124D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=1.23D-07 MaxDP=1.49D-06 DE=-1.99D-09 OVMax= 5.05D-06 Cycle 9 Pass 1 IDiag 1: - E= -323.704056379470 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 6.60D-09 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 8 EnMin= -323.704056379470 IErMin= 9 ErrMin= 6.60D-09 - ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 1.30D-14 + E= -323.704597288170 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 4.86D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.704597288170 IErMin= 9 ErrMin= 4.86D-08 + ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 8.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 - Coeff-Com: 0.739D-01-0.400D+00 0.134D+01 - Coeff: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 - Coeff: 0.739D-01-0.400D+00 0.134D+01 - Gap= 0.171 Goal= None Shift= 0.000 - RMSDP=4.30D-09 MaxDP=3.48D-08 DE= 3.98D-13 OVMax= 5.99D-08 + Coeff-Com: 0.111D-04-0.178D-04-0.157D-03 0.890D-03-0.968D-03-0.393D-01 + Coeff-Com: 0.103D+00-0.465D+00 0.140D+01 + Coeff: 0.111D-04-0.178D-04-0.157D-03 0.890D-03-0.968D-03-0.393D-01 + Coeff: 0.103D+00-0.465D+00 0.140D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=3.16D-08 MaxDP=3.72D-07 DE=-9.55D-12 OVMax= 1.15D-06 - SCF Done: E(ROHF) = -323.704056379 A.U. after 9 cycles - NFock= 9 Conv=0.43D-08 -V/T= 1.9998 + Cycle 10 Pass 1 IDiag 1: + E= -323.704597288170 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.18D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -323.704597288170 IErMin=10 ErrMin= 5.18D-09 + ErrMax= 5.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-16 BMatP= 3.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-05 0.229D-05 0.234D-04-0.128D-03 0.142D-03 0.567D-02 + Coeff-Com: -0.152D-01 0.749D-01-0.286D+00 0.122D+01 + Coeff: -0.147D-05 0.229D-05 0.234D-04-0.128D-03 0.142D-03 0.567D-02 + Coeff: -0.152D-01 0.749D-01-0.286D+00 0.122D+01 + Gap= 0.172 Goal= None Shift= 0.000 + RMSDP=3.12D-09 MaxDP=3.91D-08 DE=-2.84D-13 OVMax= 9.85D-08 + + SCF Done: E(ROHF) = -323.704597288 A.U. after 10 cycles + NFock= 10 Conv=0.31D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02 + KE= 3.236830191490D+02 PE=-8.221588070941D+02 EE= 1.535336033524D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 13:48:31 2019, MaxMem= 33554432 cpu: 0.4 + Leave Link 502 at Tue Apr 9 11:28:04 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 @@ -452,23 +547,23 @@ ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 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 - Largest valence mixing into a core orbital is 1.45D-05 - Largest core mixing into a valence orbital is 1.40D-05 - Largest valence mixing into a core orbital is 1.45D-05 - Largest core mixing into a valence orbital is 1.40D-05 - Range of M.O.s used for correlation: 3 36 - NBasis= 36 NAE= 11 NBE= 11 NFC= 2 NFV= 0 - NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 - Singles contribution to E2= -0.5078981717D-17 - Leave Link 801 at Wed Mar 27 13:48:32 2019, MaxMem= 33554432 cpu: 0.5 + Largest valence mixing into a core orbital is 3.55D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 3.55D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 52 NOA= 9 NOB= 9 NVA= 43 NVB= 43 + Singles contribution to E2= -0.9092893977D-17 + Leave Link 801 at Tue Apr 9 11:28:04 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 9 LenV= 33335764 - LASXX= 18244 LTotXX= 18244 LenRXX= 40156 - LTotAB= 21912 MaxLAS= 130968 LenRXY= 0 - NonZer= 58400 LenScr= 720896 LnRSAI= 130968 - LnScr1= 720896 LExtra= 0 Total= 1612916 + ModeAB= 4 MOrb= 9 LenV= 33301828 + LASXX= 71822 LTotXX= 71822 LenRXX= 151518 + LTotAB= 79696 MaxLAS= 429624 LenRXY= 0 + NonZer= 223340 LenScr= 720896 LnRSAI= 429624 + LnScr1= 1179648 LExtra= 0 Total= 2481686 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. @@ -477,11 +572,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 9 LenV= 33335764 - LASXX= 18244 LTotXX= 18244 LenRXX= 30070 - LTotAB= 11826 MaxLAS= 130968 LenRXY= 0 - NonZer= 48314 LenScr= 720896 LnRSAI= 130968 - LnScr1= 720896 LExtra= 0 Total= 1602830 + ModeAB= 4 MOrb= 9 LenV= 33301828 + LASXX= 71822 LTotXX= 71822 LenRXX= 126058 + LTotAB= 54236 MaxLAS= 429624 LenRXY= 0 + NonZer= 197880 LenScr= 720896 LnRSAI= 429624 + LnScr1= 1179648 LExtra= 0 Total= 2456226 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. @@ -491,25 +586,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1805814606D-03 E2= -0.4990590959D-03 - alpha-beta T2 = 0.3292015301D-01 E2= -0.1922392373D-01 - beta-beta T2 = 0.1805814606D-03 E2= -0.4990590959D-03 - ANorm= 0.1016504459D+01 - E2 = -0.2022204192D-01 EUMP2 = -0.32372427842139D+03 + alpha-alpha T2 = 0.5057748879D-02 E2= -0.5163565916D-01 + alpha-beta T2 = 0.5828451628D-01 E2= -0.2875204281D+00 + beta-beta T2 = 0.5057748879D-02 E2= -0.5163565916D-01 + ANorm= 0.1033634372D+01 + E2 = -0.3907917464D+00 EUMP2 = -0.32409538903462D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372427842D+03 - Leave Link 804 at Wed Mar 27 13:48:33 2019, MaxMem= 33554432 cpu: 0.8 + E(PUHF)= -0.32370459729D+03 E(PMP2)= -0.32409538903D+03 + Leave Link 804 at Tue Apr 9 11:28:05 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=1046801. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -520,123 +615,115 @@ NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - MP4(R+Q)= 0.58397686D-02 + MP4(R+Q)= 0.13709518D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 8.1082795D-03 conv= 1.00D-05. - RLE energy= -0.0196367961 - E3= -0.52370804D-02 EROMP3= -0.32372951550D+03 - E4(SDQ)= -0.21676909D-02 ROMP4(SDQ)= -0.32373168319D+03 + Norm of the A-vectors is 2.3008501D-02 conv= 1.00D-05. + RLE energy= -0.3890890611 + E3= -0.11999381D-01 EROMP3= -0.32410738842D+03 + E4(SDQ)= -0.32715525D-02 ROMP4(SDQ)= -0.32411065997D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.19619354E-01 E(Corr)= -323.72367573 - NORM(A)= 0.10153645D+01 + DE(Corr)= -0.38908161 E(Corr)= -324.09367890 + NORM(A)= 0.10319133D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.1157649D-01 conv= 1.00D-05. - RLE energy= -0.0200557424 - DE(Corr)= -0.24695862E-01 E(CORR)= -323.72875224 Delta=-5.08D-03 - NORM(A)= 0.10162191D+01 + Norm of the A-vectors is 2.3156791D-01 conv= 1.00D-05. + RLE energy= -0.3906801867 + DE(Corr)= -0.40077827 E(CORR)= -324.10537556 Delta=-1.17D-02 + NORM(A)= 0.10332842D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.0492627D-01 conv= 1.00D-05. - RLE energy= -0.0274686094 - DE(Corr)= -0.24889165E-01 E(CORR)= -323.72894554 Delta=-1.93D-04 - NORM(A)= 0.10374603D+01 + Norm of the A-vectors is 2.0765854D-01 conv= 1.00D-05. + RLE energy= -0.3960492504 + DE(Corr)= -0.40133779 E(CORR)= -324.10593507 Delta=-5.60D-04 + NORM(A)= 0.10393278D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 2.8188175D-02 conv= 1.00D-05. - RLE energy= -0.0247385046 - DE(Corr)= -0.28241718E-01 E(CORR)= -323.73229810 Delta=-3.35D-03 - NORM(A)= 0.10288294D+01 + Norm of the A-vectors is 1.4316931D-01 conv= 1.00D-05. + RLE energy= -0.4097160254 + DE(Corr)= -0.40310629 E(CORR)= -324.10770358 Delta=-1.77D-03 + NORM(A)= 0.10645322D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 5.1475725D-02 conv= 1.00D-05. - RLE energy= -0.0290836481 - DE(Corr)= -0.27128157E-01 E(CORR)= -323.73118454 Delta= 1.11D-03 - NORM(A)= 0.10451493D+01 + Norm of the A-vectors is 3.6655003D-02 conv= 1.00D-05. + RLE energy= -0.4069189092 + DE(Corr)= -0.40801366 E(CORR)= -324.11261094 Delta=-4.91D-03 + NORM(A)= 0.10590863D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 2.4901727D-03 conv= 1.00D-05. - RLE energy= -0.0291491036 - DE(Corr)= -0.29124114E-01 E(CORR)= -323.73318049 Delta=-2.00D-03 - NORM(A)= 0.10454180D+01 + Norm of the A-vectors is 3.7924925D-03 conv= 1.00D-05. + RLE energy= -0.4071667538 + DE(Corr)= -0.40706176 E(CORR)= -324.11165905 Delta= 9.52D-04 + NORM(A)= 0.10598786D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 5.5219771D-04 conv= 1.00D-05. - RLE energy= -0.0291428660 - DE(Corr)= -0.29154572E-01 E(CORR)= -323.73321095 Delta=-3.05D-05 - NORM(A)= 0.10453998D+01 + Norm of the A-vectors is 6.4339465D-04 conv= 1.00D-05. + RLE energy= -0.4071605338 + DE(Corr)= -0.40716159 E(CORR)= -324.11175888 Delta=-9.98D-05 + NORM(A)= 0.10598757D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 2.5378347D-04 conv= 1.00D-05. - RLE energy= -0.0291599733 - DE(Corr)= -0.29151852E-01 E(CORR)= -323.73320823 Delta= 2.72D-06 - NORM(A)= 0.10454793D+01 + Norm of the A-vectors is 2.8093095D-04 conv= 1.00D-05. + RLE energy= -0.4071573774 + DE(Corr)= -0.40716062 E(CORR)= -324.11175791 Delta= 9.65D-07 + NORM(A)= 0.10598574D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.0060294D-04 conv= 1.00D-05. - RLE energy= -0.0291594940 - DE(Corr)= -0.29159592E-01 E(CORR)= -323.73321597 Delta=-7.74D-06 - NORM(A)= 0.10454808D+01 + Norm of the A-vectors is 1.0029024D-04 conv= 1.00D-05. + RLE energy= -0.4071585423 + DE(Corr)= -0.40715780 E(CORR)= -324.11175509 Delta= 2.82D-06 + NORM(A)= 0.10598621D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 3.0962731D-05 conv= 1.00D-05. - RLE energy= -0.0291597786 - DE(Corr)= -0.29159652E-01 E(CORR)= -323.73321603 Delta=-5.99D-08 - NORM(A)= 0.10454817D+01 + Norm of the A-vectors is 3.8815414D-05 conv= 1.00D-05. + RLE energy= -0.4071585663 + DE(Corr)= -0.40715844 E(CORR)= -324.11175573 Delta=-6.39D-07 + NORM(A)= 0.10598633D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.6435046D-05 conv= 1.00D-05. - RLE energy= -0.0291596029 - DE(Corr)= -0.29159711E-01 E(CORR)= -323.73321609 Delta=-5.86D-08 - NORM(A)= 0.10454807D+01 + Norm of the A-vectors is 1.7953037D-05 conv= 1.00D-05. + RLE energy= -0.4071586275 + DE(Corr)= -0.40715851 E(CORR)= -324.11175580 Delta=-7.47D-08 + NORM(A)= 0.10598640D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 4.3767412D-06 conv= 1.00D-05. - RLE energy= -0.0291595819 - DE(Corr)= -0.29159601E-01 E(CORR)= -323.73321598 Delta= 1.10D-07 - NORM(A)= 0.10454805D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 234 - NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.8108790D-06 conv= 1.00D-05. - RLE energy= -0.0291595788 - DE(Corr)= -0.29159582E-01 E(CORR)= -323.73321596 Delta= 1.95D-08 - NORM(A)= 0.10454805D+01 - CI/CC converged in 13 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 1.81D-06 Conv= 1.00D-05 + Norm of the A-vectors is 6.1055885D-06 conv= 1.00D-05. + RLE energy= -0.4071585575 + DE(Corr)= -0.40715857 E(CORR)= -324.11175586 Delta=-5.34D-08 + NORM(A)= 0.10598640D+01 + CI/CC converged in 12 iterations to DelEn=-5.34D-08 Conv= 1.00D-07 ErrA1= 6.11D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value - ABAB 11 11 12 12 -0.113091D+00 - Largest amplitude= 1.13D-01 - Time for triples= 60.66 seconds. - T4(CCSD)= -0.15791618D-03 - T5(CCSD)= -0.26347498D-07 - CCSD(T)= -0.32373337390D+03 + ABAB 11 11 12 12 -0.106297D+00 + Largest amplitude= 1.06D-01 + Time for triples= 71.59 seconds. + T4(CCSD)= -0.18787976D-02 + T5(CCSD)= 0.92179665D-04 + CCSD(T)= -0.32411354247D+03 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 13:50:40 2019, MaxMem= 33554432 cpu: 71.5 + Leave Link 913 at Tue Apr 9 11:33:23 2019, MaxMem= 33554432 cpu: 80.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -650,844 +737,1705 @@ Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) - (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) - (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) - (SGU) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (SGG) The electronic state is 1-SGG. - Alpha occ. eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 - Alpha occ. eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 - Alpha occ. eigenvalues -- -0.16648 - Alpha virt. eigenvalues -- 0.00477 0.02866 0.02866 0.04109 0.05630 - Alpha virt. eigenvalues -- 0.05630 0.07045 0.11652 0.14906 0.14906 - Alpha virt. eigenvalues -- 0.16076 0.17454 0.19438 0.19438 0.26036 - Alpha virt. eigenvalues -- 0.26036 0.26483 0.28154 0.28154 0.32304 - Alpha virt. eigenvalues -- 0.32304 0.36917 0.42382 0.42382 0.77352 + Alpha occ. eigenvalues -- -40.46697 -40.46697 -2.78511 -2.78498 -1.50704 + Alpha occ. eigenvalues -- -1.50547 -1.50547 -1.50513 -1.50513 -1.50482 + Alpha occ. eigenvalues -- -0.16721 + Alpha virt. eigenvalues -- 0.00451 0.02831 0.02831 0.04067 0.05613 + Alpha virt. eigenvalues -- 0.05613 0.06728 0.10679 0.14846 0.14846 + Alpha virt. eigenvalues -- 0.15904 0.16565 0.19366 0.19366 0.25748 + Alpha virt. eigenvalues -- 0.25942 0.25942 0.28034 0.28034 0.32198 + Alpha virt. eigenvalues -- 0.32198 0.36250 0.42254 0.42254 0.56681 + Alpha virt. eigenvalues -- 2.84651 2.84651 2.85583 2.86220 2.86220 + Alpha virt. eigenvalues -- 2.89126 3.16280 3.36163 6.34303 6.34303 + Alpha virt. eigenvalues -- 6.34446 6.34446 6.34463 6.34463 6.34707 + Alpha virt. eigenvalues -- 6.34707 6.34776 6.35003 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O - Eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 - 1 1 Na 1S 0.70893 0.70893 -0.17338 -0.17336 0.00087 - 2 2S -0.00761 -0.00752 0.72876 0.73001 -0.00334 - 3 3S -0.00133 -0.00027 0.00803 0.01916 0.00135 - 4 4S 0.00072 0.00014 -0.00343 -0.01780 -0.00132 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.00002 0.00002 0.00429 0.00425 0.70527 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.00094 -0.00001 0.00025 -0.00784 0.00720 - 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 7PZ -0.00027 -0.00001 0.00008 0.00558 -0.00231 - 14 8D 0 -0.00038 -0.00001 0.00054 0.00291 -0.00039 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 2 Na 1S -0.70893 0.70893 -0.17338 0.17336 0.00087 - 20 2S 0.00761 -0.00752 0.72876 -0.73001 -0.00334 - 21 3S 0.00133 -0.00027 0.00803 -0.01916 0.00135 - 22 4S -0.00072 0.00014 -0.00343 0.01780 -0.00132 - 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 5PZ 0.00002 -0.00002 -0.00429 0.00425 -0.70527 - 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6PZ 0.00094 0.00001 -0.00025 -0.00784 -0.00720 - 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 7PZ -0.00027 0.00001 -0.00008 0.00558 0.00231 - 32 8D 0 0.00038 -0.00001 0.00054 -0.00291 -0.00039 - 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -40.46697 -40.46697 -2.78511 -2.78498 -1.50704 + 1 1 Na 1S 0.70893 0.70894 -0.17338 -0.17335 0.00072 + 2 2S -0.00781 -0.00775 0.72919 0.72926 -0.00632 + 3 3S -0.00138 -0.00028 0.00791 0.01978 0.00141 + 4 4S 0.00072 0.00014 -0.00335 -0.01758 -0.00141 + 5 5S 0.00020 0.00023 -0.00045 0.00087 0.00393 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00008 0.00007 0.00236 0.00243 0.70486 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00098 -0.00001 0.00015 -0.00878 0.00692 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00027 -0.00001 0.00012 0.00563 -0.00208 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00007 -0.00006 0.00140 0.00126 0.00055 + 18 10D 0 -0.00039 -0.00002 0.00058 0.00327 -0.00044 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00001 0.00001 0.00061 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.70893 0.70894 -0.17338 0.17335 0.00072 + 29 2S 0.00781 -0.00775 0.72919 -0.72926 -0.00632 + 30 3S 0.00138 -0.00028 0.00791 -0.01978 0.00141 + 31 4S -0.00072 0.00014 -0.00335 0.01758 -0.00141 + 32 5S -0.00020 0.00023 -0.00045 -0.00087 0.00393 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00008 -0.00007 -0.00236 0.00243 -0.70486 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00098 0.00001 -0.00015 -0.00878 -0.00692 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00027 0.00001 -0.00012 0.00563 0.00208 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00007 0.00006 -0.00140 0.00126 -0.00055 + 45 10D 0 0.00039 -0.00002 0.00058 -0.00327 -0.00044 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00001 -0.00001 0.00061 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O - Eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 - 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00128 - 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00477 - 3 3S 0.00000 0.00000 0.00000 0.00000 0.01070 - 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00085 - 5 5PX 0.00000 0.70604 0.00000 0.70634 0.00000 - 6 5PY 0.70604 0.00000 0.70634 0.00000 0.00000 - 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 - 8 6PX 0.00000 0.00626 0.00000 0.00606 0.00000 - 9 6PY 0.00626 0.00000 0.00606 0.00000 0.00000 - 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 - 11 7PX 0.00000 -0.00137 0.00000 -0.00244 0.00000 - 12 7PY -0.00137 0.00000 -0.00244 0.00000 0.00000 - 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 - 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00411 - 15 8D+1 0.00000 0.00017 0.00000 0.00080 0.00000 - 16 8D-1 0.00017 0.00000 0.00080 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00128 - 20 2S 0.00000 0.00000 0.00000 0.00000 0.00477 - 21 3S 0.00000 0.00000 0.00000 0.00000 -0.01070 - 22 4S 0.00000 0.00000 0.00000 0.00000 0.00085 - 23 5PX 0.00000 0.70604 0.00000 -0.70634 0.00000 - 24 5PY 0.70604 0.00000 -0.70634 0.00000 0.00000 - 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 - 26 6PX 0.00000 0.00626 0.00000 -0.00606 0.00000 - 27 6PY 0.00626 0.00000 -0.00606 0.00000 0.00000 - 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 - 29 7PX 0.00000 -0.00137 0.00000 0.00244 0.00000 - 30 7PY -0.00137 0.00000 0.00244 0.00000 0.00000 - 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 - 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00411 - 33 8D+1 0.00000 -0.00017 0.00000 0.00080 0.00000 - 34 8D-1 -0.00017 0.00000 0.00080 0.00000 0.00000 - 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -1.50547 -1.50547 -1.50513 -1.50513 -1.50482 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00116 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00781 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.01438 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00200 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00434 + 6 6PX 0.00000 0.70567 0.70592 0.00000 0.00000 + 7 6PY 0.70567 0.00000 0.00000 0.70592 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70637 + 9 7PX 0.00000 0.00597 0.00566 0.00000 0.00000 + 10 7PY 0.00597 0.00000 0.00000 0.00566 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00614 + 12 8PX 0.00000 -0.00126 -0.00222 0.00000 0.00000 + 13 8PY -0.00126 0.00000 0.00000 -0.00222 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00005 + 15 9PX 0.00000 0.00050 0.00055 0.00000 0.00000 + 16 9PY 0.00050 0.00000 0.00000 0.00055 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00064 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00562 + 19 10D+1 0.00000 0.00015 0.00086 0.00000 0.00000 + 20 10D-1 0.00015 0.00000 0.00000 0.00086 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00064 + 24 11D+1 0.00000 0.00055 0.00056 0.00000 0.00000 + 25 11D-1 0.00055 0.00000 0.00000 0.00056 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 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0.00000 -0.00054 + 39 8PX 0.00000 0.00000 -0.00022 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00022 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 + 42 9PX 0.00000 0.00000 0.00125 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00125 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00147 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.00014 + 37 7PY 0.00000 0.00014 + 38 7PZ 0.00000 0.00000 0.00884 + 39 8PX -0.00003 0.00000 0.00000 0.00001 + 40 8PY 0.00000 -0.00003 0.00000 0.00000 0.00001 + 41 8PZ 0.00000 0.00000 0.00162 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.00083 + 42 9PX 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00001 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00046 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00000 + 47 10D-1 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00000 + 52 11D-1 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 - 2 2S 2.00016 1.00008 1.00008 0.00000 - 3 3S 0.52724 0.26362 0.26362 0.00000 - 4 4S 0.41905 0.20952 0.20952 0.00000 - 5 5PX 1.99735 0.99868 0.99868 0.00000 - 6 5PY 1.99735 0.99868 0.99868 0.00000 - 7 5PZ 1.99713 0.99857 0.99857 0.00000 - 8 6PX 0.00283 0.00141 0.00141 0.00000 - 9 6PY 0.00283 0.00141 0.00141 0.00000 - 10 6PZ 0.04120 0.02060 0.02060 0.00000 - 11 7PX -0.00022 -0.00011 -0.00011 0.00000 - 12 7PY -0.00022 -0.00011 -0.00011 0.00000 - 13 7PZ 0.01290 0.00645 0.00645 0.00000 - 14 8D 0 0.00234 0.00117 0.00117 0.00000 - 15 8D+1 0.00004 0.00002 0.00002 0.00000 - 16 8D-1 0.00004 0.00002 0.00002 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 - 19 2 Na 1S 1.99998 0.99999 0.99999 0.00000 - 20 2S 2.00016 1.00008 1.00008 0.00000 - 21 3S 0.52724 0.26362 0.26362 0.00000 - 22 4S 0.41905 0.20952 0.20952 0.00000 - 23 5PX 1.99735 0.99868 0.99868 0.00000 - 24 5PY 1.99735 0.99868 0.99868 0.00000 - 25 5PZ 1.99713 0.99857 0.99857 0.00000 - 26 6PX 0.00283 0.00141 0.00141 0.00000 - 27 6PY 0.00283 0.00141 0.00141 0.00000 - 28 6PZ 0.04120 0.02060 0.02060 0.00000 - 29 7PX -0.00022 -0.00011 -0.00011 0.00000 - 30 7PY -0.00022 -0.00011 -0.00011 0.00000 - 31 7PZ 0.01290 0.00645 0.00645 0.00000 - 32 8D 0 0.00234 0.00117 0.00117 0.00000 - 33 8D+1 0.00004 0.00002 0.00002 0.00000 - 34 8D-1 0.00004 0.00002 0.00002 0.00000 - 35 8D+2 0.00000 0.00000 0.00000 0.00000 - 36 8D-2 0.00000 0.00000 0.00000 0.00000 + 1 1 Na 1S 1.99999 0.99999 0.99999 0.00000 + 2 2S 1.99938 0.99969 0.99969 0.00000 + 3 3S 0.50828 0.25414 0.25414 0.00000 + 4 4S 0.43536 0.21768 0.21768 0.00000 + 5 5S -0.00114 -0.00057 -0.00057 0.00000 + 6 6PX 1.99623 0.99812 0.99812 0.00000 + 7 6PY 1.99623 0.99812 0.99812 0.00000 + 8 6PZ 1.99585 0.99792 0.99792 0.00000 + 9 7PX 0.00267 0.00133 0.00133 0.00000 + 10 7PY 0.00267 0.00133 0.00133 0.00000 + 11 7PZ 0.04210 0.02105 0.02105 0.00000 + 12 8PX -0.00020 -0.00010 -0.00010 0.00000 + 13 8PY -0.00020 -0.00010 -0.00010 0.00000 + 14 8PZ 0.01574 0.00787 0.00787 0.00000 + 15 9PX 0.00125 0.00063 0.00063 0.00000 + 16 9PY 0.00125 0.00063 0.00063 0.00000 + 17 9PZ 0.00141 0.00070 0.00070 0.00000 + 18 10D 0 0.00305 0.00153 0.00153 0.00000 + 19 10D+1 0.00005 0.00003 0.00003 0.00000 + 20 10D-1 0.00005 0.00003 0.00003 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 1.99999 0.99999 0.99999 0.00000 + 29 2S 1.99938 0.99969 0.99969 0.00000 + 30 3S 0.50828 0.25414 0.25414 0.00000 + 31 4S 0.43536 0.21768 0.21768 0.00000 + 32 5S -0.00114 -0.00057 -0.00057 0.00000 + 33 6PX 1.99623 0.99812 0.99812 0.00000 + 34 6PY 1.99623 0.99812 0.99812 0.00000 + 35 6PZ 1.99585 0.99792 0.99792 0.00000 + 36 7PX 0.00267 0.00133 0.00133 0.00000 + 37 7PY 0.00267 0.00133 0.00133 0.00000 + 38 7PZ 0.04210 0.02105 0.02105 0.00000 + 39 8PX -0.00020 -0.00010 -0.00010 0.00000 + 40 8PY -0.00020 -0.00010 -0.00010 0.00000 + 41 8PZ 0.01574 0.00787 0.00787 0.00000 + 42 9PX 0.00125 0.00063 0.00063 0.00000 + 43 9PY 0.00125 0.00063 0.00063 0.00000 + 44 9PZ 0.00141 0.00070 0.00070 0.00000 + 45 10D 0 0.00305 0.00153 0.00153 0.00000 + 46 10D+1 0.00005 0.00003 0.00003 0.00000 + 47 10D-1 0.00005 0.00003 0.00003 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Na 10.602616 0.397384 - 2 Na 0.397384 10.602616 + 1 Na 10.596272 0.403728 + 2 Na 0.403728 10.596272 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 @@ -1501,73 +2449,91 @@ 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 0.000000 - Electronic spatial extent (au): = 222.4319 + Electronic spatial extent (au): = 222.8087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -24.5460 YY= -24.5460 ZZ= -9.9509 + XX= -24.8437 YY= -24.8437 ZZ= -9.8624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -4.8650 YY= -4.8650 ZZ= 9.7301 + XX= -4.9938 YY= -4.9938 ZZ= 9.9876 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -118.5216 YYYY= -118.5216 ZZZZ= -256.0022 XXXY= 0.0000 + XXXX= -122.5067 YYYY= -122.5067 ZZZZ= -255.5533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -39.5072 XXZZ= -68.9046 YYZZ= -68.9046 + ZZZY= 0.0000 XXYY= -40.8356 XXZZ= -69.4645 YYZZ= -69.4645 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 2.123758730448D+01 E-N=-8.223267297123D+02 KE= 3.237631256312D+02 - Symmetry AG KE= 1.386060772981D+02 - Symmetry B1G KE= 1.228109671276D-36 - Symmetry B2G KE= 1.178351559852D+01 - Symmetry B3G KE= 1.178351559852D+01 - Symmetry AU KE= 2.209604798731D-36 - Symmetry B1U KE= 1.380433271590D+02 - Symmetry B2U KE= 1.177334498849D+01 - Symmetry B3U KE= 1.177334498849D+01 + N-N= 2.123758730448D+01 E-N=-8.221588072854D+02 KE= 3.236830191490D+02 + Symmetry AG KE= 1.385669808155D+02 + Symmetry B1G KE= 1.277701050996D-36 + Symmetry B2G KE= 1.177561045395D+01 + Symmetry B3G KE= 1.177561045395D+01 + Symmetry AU KE= 2.310574011747D-36 + Symmetry B1U KE= 1.380320382377D+02 + Symmetry B2U KE= 1.176638959399D+01 + Symmetry B3U KE= 1.176638959399D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 (SGU)--O -40.459997 56.272179 - 2 (SGG)--O -40.459995 56.271857 - 3 (SGG)--O -2.781486 6.840917 - 4 (SGU)--O -2.781357 6.847326 - 5 (SGG)--O -1.503292 5.872943 - 6 (PIU)--O -1.501716 5.886672 - 7 (PIU)--O -1.501716 5.886672 - 8 (PIG)--O -1.501376 5.891758 - 9 (PIG)--O -1.501376 5.891758 - 10 (SGU)--O -1.501055 5.902158 - 11 (SGG)--O -0.166475 0.317321 - 12 (SGU)--V 0.004775 0.133807 - 13 (PIU)--V 0.028656 0.074253 - 14 (PIU)--V 0.028656 0.074253 - 15 (SGG)--V 0.041094 0.093387 - 16 (PIG)--V 0.056302 0.071760 - 17 (PIG)--V 0.056302 0.071760 - 18 (SGU)--V 0.070449 0.226641 - 19 (SGG)--V 0.116522 0.214174 - 20 (PIU)--V 0.149057 0.370600 - 21 (PIU)--V 0.149057 0.370600 - 22 (SGG)--V 0.160760 0.443859 - 23 (SGU)--V 0.174544 0.310118 - 24 (PIG)--V 0.194384 0.434186 - 25 (PIG)--V 0.194384 0.434186 - 26 (DLTG)--V 0.260361 0.314289 - 27 (DLTG)--V 0.260361 0.314289 - 28 (SGU)--V 0.264832 0.444234 - 29 (PIU)--V 0.281541 0.353364 - 30 (PIU)--V 0.281541 0.353364 - 31 (DLTU)--V 0.323040 0.380449 - 32 (DLTU)--V 0.323040 0.380449 - 33 (SGG)--V 0.369175 0.529643 - 34 (PIG)--V 0.423816 0.516483 - 35 (PIG)--V 0.423816 0.516483 - 36 (SGU)--V 0.773524 0.948733 - Total kinetic energy from orbitals= 3.237631256312D+02 + 1 (SGU)--O -40.466972 56.274516 + 2 (SGG)--O -40.466971 56.274457 + 3 (SGG)--O -2.785105 6.842744 + 4 (SGU)--O -2.784977 6.843371 + 5 (SGG)--O -1.507040 5.869155 + 6 (PIU)--O -1.505466 5.883195 + 7 (PIU)--O -1.505466 5.883195 + 8 (PIG)--O -1.505133 5.887805 + 9 (PIG)--O -1.505133 5.887805 + 10 (SGU)--O -1.504819 5.898132 + 11 (SGG)--O -0.167210 0.297134 + 12 (SGU)--V 0.004510 0.128896 + 13 (PIU)--V 0.028309 0.074670 + 14 (PIU)--V 0.028309 0.074670 + 15 (SGG)--V 0.040671 0.096469 + 16 (PIG)--V 0.056131 0.072248 + 17 (PIG)--V 0.056131 0.072248 + 18 (SGU)--V 0.067276 0.159903 + 19 (SGG)--V 0.106787 0.274254 + 20 (PIU)--V 0.148462 0.356389 + 21 (PIU)--V 0.148462 0.356389 + 22 (SGG)--V 0.159044 0.440237 + 23 (SGU)--V 0.165649 0.380197 + 24 (PIG)--V 0.193662 0.419150 + 25 (PIG)--V 0.193662 0.419150 + 26 (SGU)--V 0.257484 0.512434 + 27 (DLTG)--V 0.259423 0.314991 + 28 (DLTG)--V 0.259423 0.314991 + 29 (PIU)--V 0.280336 0.353724 + 30 (PIU)--V 0.280336 0.353724 + 31 (DLTU)--V 0.321984 0.381344 + 32 (DLTU)--V 0.321984 0.381344 + 33 (SGG)--V 0.362496 0.506847 + 34 (PIG)--V 0.422542 0.515054 + 35 (PIG)--V 0.422542 0.515054 + 36 (SGU)--V 0.566808 0.973581 + 37 (PIU)--V 2.846507 9.511648 + 38 (PIU)--V 2.846507 9.511648 + 39 (SGU)--V 2.855831 9.549273 + 40 (PIG)--V 2.862200 9.511764 + 41 (PIG)--V 2.862200 9.511764 + 42 (SGG)--V 2.891263 9.478775 + 43 (SGG)--V 3.162796 9.134784 + 44 (SGU)--V 3.361630 9.098215 + 45 (DLTG)--V 6.343025 10.326467 + 46 (DLTG)--V 6.343025 10.326467 + 47 (PIU)--V 6.344464 10.327653 + 48 (PIU)--V 6.344464 10.327653 + 49 (DLTU)--V 6.344629 10.327709 + 50 (DLTU)--V 6.344629 10.327709 + 51 (PIG)--V 6.347070 10.329666 + 52 (PIG)--V 6.347070 10.329666 + 53 (SGU)--V 6.347765 10.330306 + 54 (SGG)--V 6.350030 10.332068 + Total kinetic energy from orbitals= 3.236830191490D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 @@ -1604,17 +2570,21 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 13:50:41 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Tue Apr 9 11:33:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na2\LOOS\27-Mar-2019\0\ - \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, - 1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040 - 564\MP2=-323.7242784\MP3=-323.7295155\PUHF=-323.7040564\PMP2-0=-323.72 - 42784\MP4SDQ=-323.7316832\CCSD=-323.733216\CCSD(T)=-323.7333739\RMSD=4 - .304e-09\PG=D*H [C*(Na1.Na1)]\\@ + 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Na2\LOOS\09-Apr-2019\0\\#p R + OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Na\Na,1 + ,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7045973\MP2=- + 324.095389\MP3=-324.1073884\PUHF=-323.7045973\PMP2-0=-324.095389\MP4SD + Q=-324.11066\CCSD=-324.1117559\CCSD(T)=-324.1135425\RMSD=3.115e-09\PG= + D*H [C*(Na1.Na1)]\\@ - NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. - Job cpu time: 0 days 0 hours 1 minutes 14.8 seconds. - File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 13:50:41 2019. + THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. + IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE + OF TRUE ART AND TRUE SCIENCE. + + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 1 minutes 22.4 seconds. + File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:33:23 2019. diff --git a/G09/Mixed_core/Molecules/vdz/NaCl.out b/G09/Mixed_core/Molecules/vdz/NaCl.out index b680cce..3ac66f5 100644 --- a/G09/Mixed_core/Molecules/vdz/NaCl.out +++ b/G09/Mixed_core/Molecules/vdz/NaCl.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=NaCl.inp Output=NaCl.out + AtFile(1): Na.gbs + AtFile(1): Cl.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-36059.inp" -scrdir="./" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36060. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8863.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 1-Apr-2019 + 9-Apr-2019 ****************************************** - -------------------------------------------------- - #p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint - -------------------------------------------------- + ---------------------------------------------- + #p ROCCSD(T,Window=(7,0)) GEN pop=full gfprint + ---------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=91,37=7/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Mon Apr 1 15:14:46 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Tue Apr 9 11:33:23 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +118,7 @@ NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 - Leave Link 101 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +143,137 @@ 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 - Leave Link 202 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04 + Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03 + Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02 + Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02 + Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01 + Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01 + Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01 + Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02 + Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03 + Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03 + Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04 + Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04 + Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03 + Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02 + Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02 + Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01 + Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01 + Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02 + Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01 + Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01 + Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05 + Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04 + Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04 + Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03 + Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03 + Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02 + Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02 + Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02 + Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01 + Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01 + Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01 + S 1 1.00 + Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03 + Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02 + Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01 + Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01 + Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01 + Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01 + Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04 + Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03 + Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02 + Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02 + Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02 + Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02 + Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01 + P 1 1.00 + Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 11 1.00 + Exponent= 1.2790000000D+05 Coefficients= 2.4115300000D-04 + Exponent= 1.9170000000D+04 Coefficients= 1.8709500000D-03 + Exponent= 4.3630000000D+03 Coefficients= 9.7082700000D-03 + Exponent= 1.2360000000D+03 Coefficients= 3.9315300000D-02 + Exponent= 4.0360000000D+02 Coefficients= 1.2593200000D-01 + Exponent= 1.4570000000D+02 Coefficients= 2.9934100000D-01 + Exponent= 5.6810000000D+01 Coefficients= 4.2188600000D-01 + Exponent= 2.3230000000D+01 Coefficients= 2.3720100000D-01 + Exponent= 6.6440000000D+00 Coefficients= 1.9153100000D-02 + Exponent= 2.5750000000D+00 Coefficients= -3.3479200000D-03 + Exponent= 5.3710000000D-01 Coefficients= 9.2988300000D-04 + S 11 1.00 + Exponent= 1.2790000000D+05 Coefficients= -6.7892200000D-05 + Exponent= 1.9170000000D+04 Coefficients= -5.2183600000D-04 + Exponent= 4.3630000000D+03 Coefficients= -2.7651300000D-03 + Exponent= 1.2360000000D+03 Coefficients= -1.1153700000D-02 + Exponent= 4.0360000000D+02 Coefficients= -3.8591900000D-02 + Exponent= 1.4570000000D+02 Coefficients= -9.9484800000D-02 + Exponent= 5.6810000000D+01 Coefficients= -2.0139200000D-01 + Exponent= 2.3230000000D+01 Coefficients= -1.3031300000D-01 + Exponent= 6.6440000000D+00 Coefficients= 5.0944300000D-01 + Exponent= 2.5750000000D+00 Coefficients= 6.1072500000D-01 + Exponent= 5.3710000000D-01 Coefficients= 4.2154900000D-02 + S 11 1.00 + Exponent= 1.2790000000D+05 Coefficients= 2.0498600000D-05 + Exponent= 1.9170000000D+04 Coefficients= 1.5829800000D-04 + Exponent= 4.3630000000D+03 Coefficients= 8.3363900000D-04 + Exponent= 1.2360000000D+03 Coefficients= 3.3988000000D-03 + Exponent= 4.0360000000D+02 Coefficients= 1.1673800000D-02 + Exponent= 1.4570000000D+02 Coefficients= 3.0962200000D-02 + Exponent= 5.6810000000D+01 Coefficients= 6.2953300000D-02 + Exponent= 2.3230000000D+01 Coefficients= 4.6025700000D-02 + Exponent= 6.6440000000D+00 Coefficients= -2.1931200000D-01 + Exponent= 2.5750000000D+00 Coefficients= -4.0877300000D-01 + Exponent= 5.3710000000D-01 Coefficients= 6.3846500000D-01 + S 1 1.00 + Exponent= 1.9380000000D-01 Coefficients= 1.0000000000D+00 + P 7 1.00 + Exponent= 4.1760000000D+02 Coefficients= 5.2598200000D-03 + Exponent= 9.8330000000D+01 Coefficients= 3.9833200000D-02 + Exponent= 3.1040000000D+01 Coefficients= 1.6465500000D-01 + Exponent= 1.1190000000D+01 Coefficients= 3.8732200000D-01 + Exponent= 4.2490000000D+00 Coefficients= 4.5707200000D-01 + Exponent= 1.6240000000D+00 Coefficients= 1.5163600000D-01 + Exponent= 5.3220000000D-01 Coefficients= 1.8161500000D-03 + P 7 1.00 + Exponent= 4.1760000000D+02 Coefficients= -1.4357000000D-03 + Exponent= 9.8330000000D+01 Coefficients= -1.0779600000D-02 + Exponent= 3.1040000000D+01 Coefficients= -4.7007500000D-02 + Exponent= 1.1190000000D+01 Coefficients= -1.1103000000D-01 + Exponent= 4.2490000000D+00 Coefficients= -1.5327500000D-01 + Exponent= 1.6240000000D+00 Coefficients= 8.9460900000D-02 + Exponent= 5.3220000000D-01 Coefficients= 5.7944400000D-01 + P 1 1.00 + Exponent= 1.6200000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.0000000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 20 primitive shells out of 100 were deleted. + Ernie: 20 primitive shells out of 103 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 0.3170000000D+05 0.4576968739D-03 @@ -177,81 +305,87 @@ 0.5640000000D-01 0.1064412228D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 0.2307000000D-01 0.1000000000D+01 - Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 + 0.7040000000D+00 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 - Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 - Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981 0.2053000000D-01 0.1000000000D+01 - Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 + 0.7610000000D+00 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 0.9730000000D-01 0.1000000000D+01 - Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 1.752613422340 - 0.1279000000D+06 0.2408031561D-03 - 0.1917000000D+05 0.1868281399D-02 - 0.4363000000D+04 0.9694154040D-02 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 + 0.2949000000D+01 0.1000000000D+01 + Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340 + 0.1279000000D+06 0.2408061488D-03 + 0.1917000000D+05 0.1868281420D-02 + 0.4363000000D+04 0.9694154041D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 - 0.1457000000D+03 0.2988351996D+00 - 0.5681000000D+02 0.4208754485D+00 + 0.1457000000D+03 0.2988351997D+00 + 0.5681000000D+02 0.4208754486D+00 0.2323000000D+02 0.2365405891D+00 - 0.6644000000D+01 0.2173229091D-01 - Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 1.752613422340 - 0.4363000000D+04 -0.5509651144D-04 - 0.1236000000D+04 -0.1827052095D-03 - 0.4036000000D+03 -0.3349963673D-02 - 0.1457000000D+03 -0.1551112657D-01 - 0.5681000000D+02 -0.8105480450D-01 - 0.2323000000D+02 -0.6242986825D-01 - 0.6644000000D+01 0.5017502668D+00 - 0.2575000000D+01 0.6035924775D+00 - Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 1.752613422340 - 0.4363000000D+04 -0.8775576945D-05 - 0.1236000000D+04 0.3255402581D-04 - 0.1457000000D+03 0.1779675118D-02 - 0.5681000000D+02 0.5055938978D-02 - 0.2323000000D+02 0.1351339040D-01 - 0.6644000000D+01 -0.1324943422D+00 - 0.2575000000D+01 -0.4360576759D+00 - 0.5371000000D+00 0.1237601371D+01 - Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 1.752613422340 + 0.6644000000D+01 0.2173229035D-01 + Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.5511680261D-04 + 0.1236000000D+04 -0.1827876140D-03 + 0.4036000000D+03 -0.3350229196D-02 + 0.1457000000D+03 -0.1551176201D-01 + 0.5681000000D+02 -0.8105573371D-01 + 0.2323000000D+02 -0.6243040026D-01 + 0.6644000000D+01 0.5017505117D+00 + 0.2575000000D+01 0.6035928271D+00 + Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.8771032265D-05 + 0.1236000000D+04 0.3258105210D-04 + 0.1457000000D+03 0.1779428095D-02 + 0.5681000000D+02 0.5053712654D-02 + 0.2323000000D+02 0.1351155237D-01 + 0.6644000000D+01 -0.1324778325D+00 + 0.2575000000D+01 -0.4360364068D+00 + 0.5371000000D+00 0.1237594973D+01 + Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340 0.1938000000D+00 0.1000000000D+01 - Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.752613422340 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 - Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 17 P 6 bf 35 - 37 0.000000000000 0.000000000000 1.752613422340 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 - Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.752613422340 0.1620000000D+00 0.1000000000D+01 - Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.752613422340 0.6000000000D+00 0.1000000000D+01 - There are 20 symmetry adapted cartesian basis functions of A1 symmetry. - There are 2 symmetry adapted cartesian basis functions of A2 symmetry. - There are 8 symmetry adapted cartesian basis functions of B1 symmetry. - There are 8 symmetry adapted cartesian basis functions of B2 symmetry. - There are 18 symmetry adapted basis functions of A1 symmetry. - There are 2 symmetry adapted basis functions of A2 symmetry. - There are 8 symmetry adapted basis functions of B1 symmetry. - There are 8 symmetry adapted basis functions of B2 symmetry. - 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + There are 25 symmetry adapted cartesian basis functions of A1 symmetry. + There are 3 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 3 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 152 primitive gaussians, 48 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.9169936609 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -261,17 +395,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8 - NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 - Leave Link 302 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1 + NBasis= 45 RedAO= T EigKep= 5.34D-02 NBF= 22 3 10 10 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 10 10 + Leave Link 302 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -282,23 +416,24 @@ 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= -620.791969737309 + Harris En= -620.795842922574 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.2 (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=1112023. - IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005 - LenX= 33406005 LenY= 33404120 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1433769. + IVT= 26175 IEndB= 26175 NGot= 33554432 MDV= 33234861 + LenX= 33234861 LenY= 33232116 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. @@ -306,141 +441,154 @@ 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -621.398217417462 - DIIS: error= 3.32D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -621.398217417462 IErMin= 1 ErrMin= 3.32D-02 - ErrMax= 3.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02 - IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01 + E= -621.393370868785 + DIIS: error= 8.42D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.393370868785 IErMin= 1 ErrMin= 8.42D-02 + ErrMax= 8.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-02 BMatP= 9.29D-02 + IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 - Gap= 0.287 Goal= None Shift= 0.000 - GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Gap= 0.288 Goal= None Shift= 0.000 + GapD= 0.288 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=6.66D-03 MaxDP=8.54D-02 OVMax= 4.49D-02 + RMSDP=6.56D-03 MaxDP=1.27D-01 OVMax= 7.04D-02 Cycle 2 Pass 1 IDiag 1: - E= -621.416788859231 Delta-E= -0.018571441768 Rises=F Damp=T - DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -621.416788859231 IErMin= 2 ErrMin= 1.87D-02 - ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 5.49D-02 - IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 - Coeff-Com: -0.853D+00 0.185D+01 + E= -621.414642302061 Delta-E= -0.021271433277 Rises=F Damp=T + DIIS: error= 4.09D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.414642302061 IErMin= 2 ErrMin= 4.09D-02 + ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 9.29D-02 + IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01 + Coeff-Com: -0.823D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.693D+00 0.169D+01 - Gap= 0.338 Goal= None Shift= 0.000 - RMSDP=2.08D-03 MaxDP=1.89D-02 DE=-1.86D-02 OVMax= 9.47D-03 + Coeff: -0.486D+00 0.149D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=2.36D-03 MaxDP=5.56D-02 DE=-2.13D-02 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: - E= -621.433541660359 Delta-E= -0.016752801129 Rises=F Damp=F - DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -621.433541660359 IErMin= 3 ErrMin= 1.18D-03 - ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.35D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 - Coeff-Com: -0.126D+00 0.235D+00 0.891D+00 + E= -621.434002921673 Delta-E= -0.019360619612 Rises=F Damp=F + DIIS: error= 1.48D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.434002921673 IErMin= 3 ErrMin= 1.48D-03 + ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 2.18D-02 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 + Coeff-Com: 0.392D-02-0.343D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.124D+00 0.232D+00 0.892D+00 + Coeff: 0.386D-02-0.338D-01 0.103D+01 Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=2.50D-04 MaxDP=3.16D-03 DE=-1.68D-02 OVMax= 1.76D-03 + RMSDP=1.95D-04 MaxDP=4.95D-03 DE=-1.94D-02 OVMax= 2.12D-03 Cycle 4 Pass 1 IDiag 1: - E= -621.433616005533 Delta-E= -0.000074345174 Rises=F Damp=F - DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -621.433616005533 IErMin= 4 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 6.21D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: 0.299D-01-0.564D-01-0.208D+00 0.123D+01 + E= -621.434033865101 Delta-E= -0.000030943428 Rises=F Damp=F + DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.434033865101 IErMin= 4 ErrMin= 1.23D-04 + ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 3.69D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 + Coeff-Com: 0.260D-02-0.263D-02-0.170D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.298D-01-0.563D-01-0.207D+00 0.123D+01 + Coeff: 0.260D-02-0.263D-02-0.170D+00 0.117D+01 Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=4.74D-05 MaxDP=4.46D-04 DE=-7.43D-05 OVMax= 6.76D-04 + RMSDP=4.54D-05 MaxDP=6.63D-04 DE=-3.09D-05 OVMax= 9.34D-04 Cycle 5 Pass 1 IDiag 1: - E= -621.433617465054 Delta-E= -0.000001459521 Rises=F Damp=F - DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -621.433617465054 IErMin= 5 ErrMin= 2.29D-05 - ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.33D-07 + E= -621.434035618834 Delta-E= -0.000001753733 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.434035618834 IErMin= 5 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 8.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 - Coeff: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Coeff-Com: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01 + Coeff: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01 Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=1.44D-04 DE=-1.46D-06 OVMax= 2.18D-04 + RMSDP=1.12D-05 MaxDP=1.55D-04 DE=-1.75D-06 OVMax= 3.08D-04 Cycle 6 Pass 1 IDiag 1: - E= -621.433617548282 Delta-E= -0.000000083228 Rises=F Damp=F - DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -621.433617548282 IErMin= 6 ErrMin= 3.18D-06 - ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.87D-08 + E= -621.434035735537 Delta-E= -0.000000116704 Rises=F Damp=F + DIIS: error= 6.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.434035735537 IErMin= 6 ErrMin= 6.25D-06 + ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 - Coeff: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 - Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=1.95D-06 MaxDP=2.30D-05 DE=-8.32D-08 OVMax= 3.85D-05 + Coeff-Com: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01 + Coeff: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=3.23D-06 MaxDP=4.78D-05 DE=-1.17D-07 OVMax= 9.06D-05 Cycle 7 Pass 1 IDiag 1: - E= -621.433617550494 Delta-E= -0.000000002212 Rises=F Damp=F - DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -621.433617550494 IErMin= 7 ErrMin= 1.03D-06 - ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 4.49D-10 + E= -621.434035743329 Delta-E= -0.000000007792 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.434035743329 IErMin= 7 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 - Coeff-Com: 0.116D+01 - Coeff: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 - Coeff: 0.116D+01 - Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=5.75D-07 MaxDP=5.77D-06 DE=-2.21D-09 OVMax= 1.38D-05 + Coeff-Com: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02 + Coeff-Com: 0.104D+01 + Coeff: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02 + Coeff: 0.104D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.17D-07 MaxDP=6.89D-06 DE=-7.79D-09 OVMax= 1.76D-05 Cycle 8 Pass 1 IDiag 1: - E= -621.433617550701 Delta-E= -0.000000000208 Rises=F Damp=F - DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -621.433617550701 IErMin= 8 ErrMin= 2.88D-07 - ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.89D-11 + E= -621.434035743632 Delta-E= -0.000000000303 Rises=F Damp=F + DIIS: error= 3.52D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.434035743632 IErMin= 8 ErrMin= 3.52D-07 + ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 - Coeff-Com: -0.396D+00 0.139D+01 - Coeff: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 - Coeff: -0.396D+00 0.139D+01 - Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=1.62D-07 MaxDP=2.01D-06 DE=-2.08D-10 OVMax= 3.72D-06 + Coeff-Com: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01 + Coeff-Com: -0.155D+00 0.121D+01 + Coeff: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01 + Coeff: -0.155D+00 0.121D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=2.39D-06 DE=-3.03D-10 OVMax= 5.88D-06 Cycle 9 Pass 1 IDiag 1: - E= -621.433617550715 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 4.36D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -621.433617550715 IErMin= 9 ErrMin= 4.36D-08 - ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 2.38D-12 + E= -621.434035743668 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 1.06D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.434035743668 IErMin= 9 ErrMin= 1.06D-07 + ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 6.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 - Coeff-Com: 0.688D-01-0.463D+00 0.139D+01 - Coeff: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 - Coeff: 0.688D-01-0.463D+00 0.139D+01 - Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=4.18D-08 MaxDP=5.42D-07 DE=-1.41D-11 OVMax= 5.52D-07 + Coeff-Com: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02 + Coeff-Com: -0.846D-01-0.663D-01 0.114D+01 + Coeff: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02 + Coeff: -0.846D-01-0.663D-01 0.114D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.81D-08 MaxDP=9.39D-07 DE=-3.57D-11 OVMax= 1.60D-06 Cycle 10 Pass 1 IDiag 1: - E= -621.433617550717 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.02D-09 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -621.433617550717 IErMin=10 ErrMin= 3.02D-09 - ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-16 BMatP= 9.45D-14 + E= -621.434035743669 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.82D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.434035743669 IErMin=10 ErrMin= 1.82D-08 + ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 4.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 - Coeff-Com: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 - Coeff: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 - Coeff: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 - Gap= 0.331 Goal= None Shift= 0.000 - RMSDP=2.41D-09 MaxDP=2.15D-08 DE=-1.14D-12 OVMax= 1.84D-08 + Coeff-Com: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02 + Coeff-Com: 0.257D-01-0.740D-01-0.185D+00 0.123D+01 + Coeff: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02 + Coeff: 0.257D-01-0.740D-01-0.185D+00 0.123D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.57D-08 MaxDP=2.44D-07 DE=-1.59D-12 OVMax= 2.99D-07 - SCF Done: E(ROHF) = -621.433617551 A.U. after 10 cycles - NFock= 10 Conv=0.24D-08 -V/T= 2.0000 + Cycle 11 Pass 1 IDiag 1: + E= -621.434035743670 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.78D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -621.434035743670 IErMin=11 ErrMin= 2.78D-09 + ErrMax= 2.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 2.35D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03 + Coeff-Com: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01 + Coeff: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03 + Coeff: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.36D-09 MaxDP=1.96D-08 DE=-4.55D-13 OVMax= 2.05D-08 + + SCF Done: E(ROHF) = -621.434035744 A.U. after 11 cycles + NFock= 11 Conv=0.14D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02 + KE= 6.214157881881D+02 PE=-1.570560005748D+03 EE= 2.857931881549D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 502 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -452,19 +600,19 @@ 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 - Range of M.O.s used for correlation: 7 36 - NBasis= 36 NAE= 14 NBE= 14 NFC= 6 NFV= 0 - NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 - Singles contribution to E2= -0.2410320652D-16 - Leave Link 801 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3 + Range of M.O.s used for correlation: 7 45 + NBasis= 45 NAE= 14 NBE= 14 NFC= 6 NFV= 0 + NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31 + Singles contribution to E2= -0.1276927099D-16 + Leave Link 801 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 8 LenV= 33340233 - LASXX= 21838 LTotXX= 21838 LenRXX= 21838 - LTotAB= 26576 MaxLAS= 177840 LenRXY= 177840 - NonZer= 189360 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 920574 + ModeAB= 2 MOrb= 8 LenV= 33325608 + LASXX= 51462 LTotXX= 51462 LenRXX= 51462 + LTotAB= 59100 MaxLAS= 366912 LenRXY= 366912 + NonZer= 385632 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1466950 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. @@ -473,11 +621,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 8 LenV= 33340233 - LASXX= 21838 LTotXX= 21838 LenRXX= 177840 - LTotAB= 14368 MaxLAS= 177840 LenRXY= 14368 - NonZer= 189360 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 913104 + ModeAB= 2 MOrb= 8 LenV= 33325608 + LASXX= 51462 LTotXX= 51462 LenRXX= 366912 + LTotAB= 37364 MaxLAS= 366912 LenRXY= 37364 + NonZer= 385632 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1452852 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. @@ -487,25 +635,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7372364864D-02 E2= -0.1929533330D-01 - alpha-beta T2 = 0.3903031417D-01 E2= -0.1034598246D+00 - beta-beta T2 = 0.7372364864D-02 E2= -0.1929533330D-01 - ANorm= 0.1026535457D+01 - E2 = -0.1420504912D+00 EUMP2 = -0.62157566804194D+03 + alpha-alpha T2 = 0.9758939965D-02 E2= -0.4455822720D-01 + alpha-beta T2 = 0.5158748929D-01 E2= -0.2370790483D+00 + beta-beta T2 = 0.9758939965D-02 E2= -0.4455822720D-01 + ANorm= 0.1034942206D+01 + E2 = -0.3261955027D+00 EUMP2 = -0.62176023124637D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157566804D+03 - Leave Link 804 at Mon Apr 1 15:14:48 2019, MaxMem= 33554432 cpu: 0.7 + E(PUHF)= -0.62143403574D+03 E(PMP2)= -0.62176023125D+03 + Leave Link 804 at Tue Apr 9 11:33:26 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=1046017. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1361119. 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -516,111 +664,111 @@ NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - MP4(R+Q)= 0.13932715D-01 + MP4(R+Q)= 0.17988270D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.2771188D-02 conv= 1.00D-05. - RLE energy= -0.1397810300 - E3= -0.11626408D-01 EROMP3= -0.62158729445D+03 - E4(SDQ)= -0.83029553D-04 ROMP4(SDQ)= -0.62158737748D+03 + Norm of the A-vectors is 2.7960870D-02 conv= 1.00D-05. + RLE energy= -0.3234512756 + E3= -0.15220760D-01 EROMP3= -0.62177545201D+03 + E4(SDQ)= -0.70410449D-03 ROMP4(SDQ)= -0.62177615611D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.13974418 E(Corr)= -621.57336173 - NORM(A)= 0.10256040D+01 + DE(Corr)= -0.32342799 E(Corr)= -621.75746374 + NORM(A)= 0.10339523D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.3659792D-01 conv= 1.00D-05. - RLE energy= -0.1441728728 - DE(Corr)= -0.15124860 E(CORR)= -621.58486615 Delta=-1.15D-02 - NORM(A)= 0.10271967D+01 + Norm of the A-vectors is 1.8317982D-01 conv= 1.00D-05. + RLE energy= -0.3265910544 + DE(Corr)= -0.33848709 E(CORR)= -621.77252283 Delta=-1.51D-02 + NORM(A)= 0.10348361D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 9.5317090D-02 conv= 1.00D-05. - RLE energy= -0.1448943598 - DE(Corr)= -0.15197371 E(CORR)= -621.58559126 Delta=-7.25D-04 - NORM(A)= 0.10276033D+01 + Norm of the A-vectors is 1.5248065D-01 conv= 1.00D-05. + RLE energy= -0.3362440607 + DE(Corr)= -0.33907776 E(CORR)= -621.77311350 Delta=-5.91D-04 + NORM(A)= 0.10381618D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 8.9407862D-02 conv= 1.00D-05. - RLE energy= -0.1534213904 - DE(Corr)= -0.15215090 E(CORR)= -621.58576845 Delta=-1.77D-04 - NORM(A)= 0.10318004D+01 + Norm of the A-vectors is 6.3481682D-02 conv= 1.00D-05. + RLE energy= -0.3465189782 + DE(Corr)= -0.34091747 E(CORR)= -621.77495321 Delta=-1.84D-03 + NORM(A)= 0.10428151D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 7.8824935D-03 conv= 1.00D-05. - RLE energy= -0.1543979708 - DE(Corr)= -0.15376404 E(CORR)= -621.58738159 Delta=-1.61D-03 - NORM(A)= 0.10324674D+01 + Norm of the A-vectors is 4.5837285D-02 conv= 1.00D-05. + RLE energy= -0.3406841328 + DE(Corr)= -0.34306782 E(CORR)= -621.77710356 Delta=-2.15D-03 + NORM(A)= 0.10402662D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 6.2934942D-03 conv= 1.00D-05. - RLE energy= -0.1538509900 - DE(Corr)= -0.15395005 E(CORR)= -621.58756760 Delta=-1.86D-04 - NORM(A)= 0.10321953D+01 + Norm of the A-vectors is 1.5620779D-02 conv= 1.00D-05. + RLE energy= -0.3422302566 + DE(Corr)= -0.34191314 E(CORR)= -621.77594889 Delta= 1.15D-03 + NORM(A)= 0.10410312D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 9.1649247D-04 conv= 1.00D-05. - RLE energy= -0.1538513905 - DE(Corr)= -0.15385048 E(CORR)= -621.58746803 Delta= 9.96D-05 - NORM(A)= 0.10322094D+01 + Norm of the A-vectors is 1.2462310D-03 conv= 1.00D-05. + RLE energy= -0.3422280325 + DE(Corr)= -0.34222782 E(CORR)= -621.77626356 Delta=-3.15D-04 + NORM(A)= 0.10410462D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 3.4124798D-04 conv= 1.00D-05. - RLE energy= -0.1538522657 - DE(Corr)= -0.15385210 E(CORR)= -621.58746965 Delta=-1.62D-06 - NORM(A)= 0.10322122D+01 + Norm of the A-vectors is 5.6089169D-04 conv= 1.00D-05. + RLE energy= -0.3422274690 + DE(Corr)= -0.34222930 E(CORR)= -621.77626504 Delta=-1.48D-06 + NORM(A)= 0.10410474D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.6123264D-04 conv= 1.00D-05. - RLE energy= -0.1538520934 - DE(Corr)= -0.15385222 E(CORR)= -621.58746977 Delta=-1.18D-07 - NORM(A)= 0.10322119D+01 + Norm of the A-vectors is 1.8144320D-04 conv= 1.00D-05. + RLE energy= -0.3422279098 + DE(Corr)= -0.34222766 E(CORR)= -621.77626340 Delta= 1.64D-06 + NORM(A)= 0.10410481D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 5.7574907D-05 conv= 1.00D-05. - RLE energy= -0.1538523127 - DE(Corr)= -0.15385212 E(CORR)= -621.58746967 Delta= 1.02D-07 - NORM(A)= 0.10322124D+01 + Norm of the A-vectors is 7.4092656D-05 conv= 1.00D-05. + RLE energy= -0.3422278270 + DE(Corr)= -0.34222786 E(CORR)= -621.77626361 Delta=-2.07D-07 + NORM(A)= 0.10410483D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.8427859D-05 conv= 1.00D-05. - RLE energy= -0.1538522323 - DE(Corr)= -0.15385226 E(CORR)= -621.58746981 Delta=-1.43D-07 - NORM(A)= 0.10322121D+01 + Norm of the A-vectors is 3.0676797D-05 conv= 1.00D-05. + RLE energy= -0.3422279251 + DE(Corr)= -0.34222788 E(CORR)= -621.77626363 Delta=-2.04D-08 + NORM(A)= 0.10410481D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 5.6301936D-06 conv= 1.00D-05. - RLE energy= -0.1538522448 - DE(Corr)= -0.15385223 E(CORR)= -621.58746979 Delta= 2.50D-08 - NORM(A)= 0.10322121D+01 - CI/CC converged in 12 iterations to DelEn= 2.50D-08 Conv= 1.00D-07 ErrA1= 5.63D-06 Conv= 1.00D-05 - Largest amplitude= 3.93D-02 - Time for triples= 9.89 seconds. - T4(CCSD)= -0.22508671D-02 - T5(CCSD)= 0.58072649D-04 - CCSD(T)= -0.62158966258D+03 + Norm of the A-vectors is 6.7530603D-06 conv= 1.00D-05. + RLE energy= -0.3422279440 + DE(Corr)= -0.34222793 E(CORR)= -621.77626368 Delta=-5.10D-08 + NORM(A)= 0.10410481D+01 + CI/CC converged in 12 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.75D-06 Conv= 1.00D-05 + Largest amplitude= 3.95D-02 + Time for triples= 18.31 seconds. + T4(CCSD)= -0.28108907D-02 + T5(CCSD)= 0.99609932D-04 + CCSD(T)= -0.62177897496D+03 Discarding MO integrals. - Leave Link 913 at Mon Apr 1 15:15:48 2019, MaxMem= 33554432 cpu: 13.4 + Leave Link 913 at Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 23.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -631,922 +779,1297 @@ ********************************************************************** Orbital symmetries: - Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. - Alpha occ. eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 - Alpha occ. eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 - Alpha occ. eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 - Alpha virt. eigenvalues -- -0.01670 0.03592 0.03592 0.06730 0.11165 - Alpha virt. eigenvalues -- 0.14666 0.14666 0.20779 0.25545 0.25545 - Alpha virt. eigenvalues -- 0.30104 0.30104 0.38869 0.92277 0.92277 - Alpha virt. eigenvalues -- 0.93387 1.09327 1.11158 1.11158 1.15553 - Alpha virt. eigenvalues -- 1.15553 1.37708 + Alpha occ. eigenvalues -- -104.69890 -40.50926 -10.42353 -7.88996 -7.88915 + Alpha occ. eigenvalues -- -7.88915 -2.82790 -1.55071 -1.55014 -1.55014 + Alpha occ. eigenvalues -- -0.93778 -0.36510 -0.34859 -0.34859 + Alpha virt. eigenvalues -- -0.01709 0.03598 0.03598 0.06730 0.10479 + Alpha virt. eigenvalues -- 0.14674 0.14674 0.20528 0.25512 0.25512 + Alpha virt. eigenvalues -- 0.30056 0.30056 0.38592 0.92233 0.92233 + Alpha virt. eigenvalues -- 0.93283 1.08922 1.11106 1.11106 1.15495 + Alpha virt. eigenvalues -- 1.15495 1.36769 2.80547 2.80547 2.84158 + Alpha virt. eigenvalues -- 3.13527 6.29824 6.29824 6.30088 6.30088 + Alpha virt. eigenvalues -- 6.30463 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O - Eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + Eigenvalues -- -104.69890 -40.50926 -10.42353 -7.88996 -7.88915 1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000 - 2 2S 0.00001 -0.01063 0.00020 0.00013 0.00000 - 3 3S 0.00019 -0.00050 0.00381 0.00060 0.00000 - 4 4S -0.00001 0.00026 -0.00024 -0.00029 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.00001 -0.00008 0.00015 0.00007 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00017 - 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.00024 -0.00009 0.00474 0.00048 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00005 - 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 7PZ -0.00003 0.00001 -0.00059 -0.00026 0.00000 - 14 8D 0 0.00014 -0.00007 0.00275 0.00009 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 2 Cl 1S 1.00143 0.00000 -0.27915 -0.00046 0.00000 - 20 2S -0.00495 -0.00002 1.03726 0.00179 0.00000 - 21 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000 - 22 4S -0.00079 0.00017 -0.01694 -0.00048 0.00000 - 23 5PX 0.00000 0.00000 0.00000 0.00000 0.99958 - 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 5PZ -0.00001 0.00000 -0.00141 0.99951 0.00000 - 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00087 - 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 6PZ -0.00003 -0.00001 -0.00097 0.00107 0.00000 - 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00141 - 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 7PZ 0.00016 -0.00005 0.00329 0.00154 0.00000 - 32 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000 - 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 - 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00001 -0.01091 0.00005 -0.00009 0.00000 + 3 3S 0.00019 -0.00052 0.00380 0.00058 0.00000 + 4 4S -0.00002 0.00026 -0.00024 -0.00029 0.00000 + 5 5S 0.00000 0.00028 0.00016 0.00023 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.00019 -0.00009 -0.00003 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00017 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00023 -0.00011 0.00470 0.00046 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00003 0.00002 -0.00057 -0.00025 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00001 0.00014 0.00030 0.00013 0.00000 + 18 10D 0 0.00014 -0.00008 0.00274 0.00008 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00002 0.00001 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 1.00143 0.00000 -0.27914 -0.00047 0.00000 + 29 2S -0.00495 -0.00002 1.03726 0.00180 0.00000 + 30 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000 + 31 4S -0.00079 0.00019 -0.01692 -0.00046 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.99958 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ -0.00001 0.00000 -0.00142 0.99951 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00087 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ -0.00003 -0.00002 -0.00099 0.00106 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00141 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00016 -0.00004 0.00330 0.00155 0.00000 + 41 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O - Eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 - 1 1 Na 1S 0.00000 -0.24521 0.00000 0.00000 -0.00376 - 2 2S 0.00000 1.03078 0.00000 0.00000 0.01566 - 3 3S 0.00000 0.01239 0.00000 0.00000 -0.00803 - 4 4S 0.00000 -0.00584 0.00000 0.00000 0.00308 - 5 5PX 0.00000 0.00000 0.00000 0.99897 0.00000 - 6 5PY 0.00000 0.00000 0.99897 0.00000 0.00000 - 7 5PZ 0.00000 -0.01529 0.00000 0.00000 0.99762 - 8 6PX 0.00000 0.00000 0.00000 0.00679 0.00000 - 9 6PY -0.00017 0.00000 0.00679 0.00000 0.00000 - 10 6PZ 0.00000 -0.00091 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0.00348 0.00348 0.00000 - 14 8D 0 0.01366 0.00683 0.00683 0.00000 - 15 8D+1 0.04072 0.02036 0.02036 0.00000 - 16 8D-1 0.04072 0.02036 0.02036 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 - 19 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 - 20 2S 2.00703 1.00351 1.00351 0.00000 - 21 3S 0.89825 0.44912 0.44912 0.00000 - 22 4S 1.03985 0.51992 0.51992 0.00000 - 23 5PX 2.00010 1.00005 1.00005 0.00000 - 24 5PY 2.00010 1.00005 1.00005 0.00000 - 25 5PZ 2.00002 1.00001 1.00001 0.00000 - 26 6PX 1.00832 0.50416 0.50416 0.00000 - 27 6PY 1.00832 0.50416 0.50416 0.00000 - 28 6PZ 0.98857 0.49429 0.49429 0.00000 - 29 7PX 0.90264 0.45132 0.45132 0.00000 - 30 7PY 0.90264 0.45132 0.45132 0.00000 - 31 7PZ 0.88931 0.44465 0.44465 0.00000 - 32 8D 0 0.00119 0.00059 0.00059 0.00000 - 33 8D+1 0.00083 0.00042 0.00042 0.00000 - 34 8D-1 0.00083 0.00042 0.00042 0.00000 - 35 8D+2 0.00000 0.00000 0.00000 0.00000 - 36 8D-2 0.00000 0.00000 0.00000 0.00000 + 1 1 Na 1S 1.99999 0.99999 0.99999 0.00000 + 2 2S 1.99517 0.99759 0.99759 0.00000 + 3 3S 0.12392 0.06196 0.06196 0.00000 + 4 4S -0.01555 -0.00778 -0.00778 0.00000 + 5 5S 0.00316 0.00158 0.00158 0.00000 + 6 6PX 1.99574 0.99787 0.99787 0.00000 + 7 6PY 1.99574 0.99787 0.99787 0.00000 + 8 6PZ 1.99943 0.99972 0.99972 0.00000 + 9 7PX 0.04117 0.02058 0.02058 0.00000 + 10 7PY 0.04117 0.02058 0.02058 0.00000 + 11 7PZ 0.04925 0.02462 0.02462 0.00000 + 12 8PX 0.00799 0.00399 0.00399 0.00000 + 13 8PY 0.00799 0.00399 0.00399 0.00000 + 14 8PZ 0.00697 0.00348 0.00348 0.00000 + 15 9PX 0.00241 0.00120 0.00120 0.00000 + 16 9PY 0.00241 0.00120 0.00120 0.00000 + 17 9PZ -0.00059 -0.00030 -0.00030 0.00000 + 18 10D 0 0.01371 0.00685 0.00685 0.00000 + 19 10D+1 0.04086 0.02043 0.02043 0.00000 + 20 10D-1 0.04086 0.02043 0.02043 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00005 0.00003 0.00003 0.00000 + 24 11D+1 0.00002 0.00001 0.00001 0.00000 + 25 11D-1 0.00002 0.00001 0.00001 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 29 2S 2.00703 1.00351 1.00351 0.00000 + 30 3S 0.89821 0.44910 0.44910 0.00000 + 31 4S 1.04001 0.52001 0.52001 0.00000 + 32 5PX 2.00010 1.00005 1.00005 0.00000 + 33 5PY 2.00010 1.00005 1.00005 0.00000 + 34 5PZ 2.00003 1.00001 1.00001 0.00000 + 35 6PX 1.00848 0.50424 0.50424 0.00000 + 36 6PY 1.00848 0.50424 0.50424 0.00000 + 37 6PZ 0.98832 0.49416 0.49416 0.00000 + 38 7PX 0.90240 0.45120 0.45120 0.00000 + 39 7PY 0.90240 0.45120 0.45120 0.00000 + 40 7PZ 0.88959 0.44480 0.44480 0.00000 + 41 8D 0 0.00121 0.00060 0.00060 0.00000 + 42 8D+1 0.00084 0.00042 0.00042 0.00000 + 43 8D-1 0.00084 0.00042 0.00042 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Na 10.098042 0.253830 - 2 Cl 0.253830 17.394298 + 1 Na 10.097830 0.254039 + 2 Cl 0.254039 17.394092 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 - 1 Na 0.648128 0.000000 - 2 Cl -0.648128 0.000000 + 1 Na 0.648131 0.000000 + 2 Cl -0.648131 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 - 1 Na 0.648128 0.000000 - 2 Cl -0.648128 0.000000 - Electronic spatial extent (au): = 169.3268 + 1 Na 0.648131 0.000000 + 2 Cl -0.648131 0.000000 + Electronic spatial extent (au): = 169.3810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -9.3271 Tot= 9.3271 + X= 0.0000 Y= 0.0000 Z= -9.2924 Tot= 9.2924 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -19.1367 YY= -19.1367 ZZ= -10.6964 + XX= -19.1352 YY= -19.1352 ZZ= -10.7724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -2.8134 YY= -2.8134 ZZ= 5.6269 + XX= -2.7876 YY= -2.7876 ZZ= 5.5752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9857 XYY= 0.0000 - XXY= 0.0000 XXZ= -8.6932 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -8.6932 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -41.7820 XYY= 0.0000 + XXY= 0.0000 XXZ= -8.6885 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -8.6885 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -24.4127 YYYY= -24.4127 ZZZZ= -112.5304 XXXY= 0.0000 + XXXX= -24.3850 YYYY= -24.3850 ZZZZ= -112.8629 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -8.1376 XXZZ= -25.8396 YYZZ= -25.8396 + ZZZY= 0.0000 XXYY= -8.1283 XXZZ= -25.8331 YYZZ= -25.8331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 4.191699366092D+01 E-N=-1.570621048760D+03 KE= 6.214484917563D+02 - Symmetry A1 KE= 5.071840117767D+02 - Symmetry A2 KE= 1.123447584250D-51 - Symmetry B1 KE= 5.713223998976D+01 - Symmetry B2 KE= 5.713223998976D+01 + N-N= 4.191699366092D+01 E-N=-1.570560005690D+03 KE= 6.214157881881D+02 + Symmetry A1 KE= 5.071826173663D+02 + Symmetry A2 KE= 1.039772238554D-51 + Symmetry B1 KE= 5.711658541092D+01 + Symmetry B2 KE= 5.711658541092D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -104.698351 137.133824 - 2 O -40.504985 56.271288 - 3 O -10.422974 21.783229 - 4 O -7.889398 20.641628 - 5 O -7.888600 20.644307 - 6 O -7.888600 20.644307 - 7 O -2.826780 6.843225 - 8 O -1.548990 5.892287 - 9 O -1.548990 5.892287 - 10 O -1.548972 5.879466 - 11 O -0.937184 2.954084 - 12 O -0.364357 2.085262 - 13 O -0.348076 2.029526 - 14 O -0.348076 2.029526 - 15 V -0.016697 0.181227 - 16 V 0.035924 0.102313 - 17 V 0.035924 0.102313 - 18 V 0.067304 0.196361 - 19 V 0.111652 0.308650 - 20 V 0.146658 0.404312 - 21 V 0.146658 0.404312 - 22 V 0.207793 0.493854 - 23 V 0.255453 0.341852 - 24 V 0.255453 0.341852 - 25 V 0.301042 0.531987 - 26 V 0.301042 0.531987 - 27 V 0.388686 0.876840 - 28 V 0.922775 3.296147 - 29 V 0.922775 3.296147 - 30 V 0.933867 3.482433 - 31 V 1.093270 2.203503 - 32 V 1.111576 2.103718 - 33 V 1.111576 2.103718 - 34 V 1.155529 2.251325 - 35 V 1.155529 2.251325 - 36 V 1.377076 4.251819 - Total kinetic energy from orbitals= 6.214484917563D+02 + 1 O -104.698899 137.133829 + 2 O -40.509260 56.273564 + 3 O -10.423530 21.783173 + 4 O -7.889960 20.641683 + 5 O -7.889154 20.644313 + 6 O -7.889154 20.644313 + 7 O -2.827901 6.837101 + 8 O -1.550714 5.882681 + 9 O -1.550143 5.884211 + 10 O -1.550143 5.884211 + 11 O -0.937780 2.954040 + 12 O -0.365101 2.085237 + 13 O -0.348591 2.029769 + 14 O -0.348591 2.029769 + 15 V -0.017088 0.154991 + 16 V 0.035975 0.102297 + 17 V 0.035975 0.102297 + 18 V 0.067303 0.193502 + 19 V 0.104785 0.374401 + 20 V 0.146737 0.391928 + 21 V 0.146737 0.391928 + 22 V 0.205278 0.514757 + 23 V 0.255124 0.342641 + 24 V 0.255124 0.342641 + 25 V 0.300564 0.532274 + 26 V 0.300564 0.532274 + 27 V 0.385920 0.880143 + 28 V 0.922328 3.295448 + 29 V 0.922328 3.295448 + 30 V 0.932835 3.481611 + 31 V 1.089218 2.214260 + 32 V 1.111065 2.103724 + 33 V 1.111065 2.103724 + 34 V 1.154948 2.251961 + 35 V 1.154948 2.251961 + 36 V 1.367688 4.304943 + 37 V 2.805468 9.515483 + 38 V 2.805468 9.515483 + 39 V 2.841583 9.460911 + 40 V 3.135266 9.129397 + 41 V 6.298239 10.326945 + 42 V 6.298239 10.326945 + 43 V 6.300876 10.327654 + 44 V 6.300876 10.327654 + 45 V 6.304629 10.330868 + Total kinetic energy from orbitals= 6.214157881881D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 @@ -1583,18 +2106,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Apr 1 15:15:48 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\Cl1Na1\LOOS\01-Apr-2019\0\ - \#p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2 - .3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621 - .575668\MP3=-621.5872944\PUHF=-621.4336176\PMP2-0=-621.575668\MP4SDQ=- - 621.5873775\CCSD=-621.5874698\CCSD(T)=-621.5896626\RMSD=2.408e-09\PG=C - *V [C*(Na1Cl1)]\\@ + 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\Cl1Na1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,Window=(7,0)) GEN pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360764 + 2\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4340357\MP2=-621.760231 + 2\MP3=-621.775452\PUHF=-621.4340357\PMP2-0=-621.7602312\MP4SDQ=-621.77 + 61561\CCSD=-621.7762637\CCSD(T)=-621.778975\RMSD=1.363e-09\PG=C*V [C*( + Na1Cl1)]\\@ - UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. - -- CONFUCIUS - Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds. - File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Mon Apr 1 15:15:48 2019. + CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY + COMPREHEND THE SITUATION. + Job cpu time: 0 days 0 hours 0 minutes 25.9 seconds. + File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:35:01 2019. diff --git a/G09/Mixed_core/Molecules/vtz/BeH.out b/G09/Mixed_core/Molecules/vtz/BeH.out index f5dd79f..0359e8c 100644 --- a/G09/Mixed_core/Molecules/vtz/BeH.out +++ b/G09/Mixed_core/Molecules/vtz/BeH.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=BeH.inp Output=BeH.out + AtFile(1): Be.gbs + AtFile(1): H.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-47613.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47614. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35804.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 13:21:41 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:31:12 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +118,7 @@ NQMom= 5.2880000 0.0000000 NMagM= -1.1779000 2.7928460 AtZNuc= 4.0000000 1.0000000 - Leave Link 101 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +143,77 @@ 2 1 0 0.000000 0.000000 -1.075046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 - Leave Link 202 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 6.8630000000D+03 Coefficients= 2.3600000000D-04 + Exponent= 1.0300000000D+03 Coefficients= 1.8260000000D-03 + Exponent= 2.3470000000D+02 Coefficients= 9.4520000000D-03 + Exponent= 6.6560000000D+01 Coefficients= 3.7957000000D-02 + Exponent= 2.1690000000D+01 Coefficients= 1.1996500000D-01 + Exponent= 7.7340000000D+00 Coefficients= 2.8216200000D-01 + Exponent= 2.9160000000D+00 Coefficients= 4.2740400000D-01 + Exponent= 1.1300000000D+00 Coefficients= 2.6627800000D-01 + Exponent= 1.1010000000D-01 Coefficients= -7.2750000000D-03 + S 9 1.00 + Exponent= 6.8630000000D+03 Coefficients= -4.3000000000D-05 + Exponent= 1.0300000000D+03 Coefficients= -3.3300000000D-04 + Exponent= 2.3470000000D+02 Coefficients= -1.7360000000D-03 + Exponent= 6.6560000000D+01 Coefficients= -7.0120000000D-03 + Exponent= 2.1690000000D+01 Coefficients= -2.3126000000D-02 + Exponent= 7.7340000000D+00 Coefficients= -5.8138000000D-02 + Exponent= 2.9160000000D+00 Coefficients= -1.1455600000D-01 + Exponent= 1.1300000000D+00 Coefficients= -1.3590800000D-01 + Exponent= 1.1010000000D-01 Coefficients= 5.7744100000D-01 + S 1 1.00 + Exponent= 2.5770000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.4090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.6040000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.6170000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 7.4360000000D+00 Coefficients= 1.0736000000D-02 + Exponent= 1.5770000000D+00 Coefficients= 6.2854000000D-02 + Exponent= 4.3520000000D-01 Coefficients= 2.4818000000D-01 + P 1 1.00 + Exponent= 1.4380000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.9940000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.4497000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.7870000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.4800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8030000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.1830000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.2500000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 3 1.00 + Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03 + Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02 + Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01 + S 1 1.00 + Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0570000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 3 primitive shells out of 36 were deleted. + Ernie: 3 primitive shells out of 41 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 0.6863000000D+04 0.2378487177D-03 @@ -168,43 +236,53 @@ 0.2577000000D+00 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 0.4409000000D-01 0.1000000000D+01 - Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 + 0.4604000000D+01 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.1617000000D+01 0.1000000000D+01 + Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 0.7436000000D+01 0.3654877802D-01 0.1577000000D+01 0.2139751205D+00 0.4352000000D+00 0.8448841030D+00 - Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813 0.1438000000D+00 0.1000000000D+01 - Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813 0.4994000000D-01 0.1000000000D+01 - Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.1449700000D+02 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813 + 0.3787000000D+01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813 0.3480000000D+00 0.1000000000D+01 - Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813 0.1803000000D+00 0.1000000000D+01 - Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.507885565813 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813 + 0.9183000000D+01 0.1000000000D+01 + Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.507885565813 0.3250000000D+00 0.1000000000D+01 - Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.031542263251 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 - Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.031542263251 0.3258000000D+00 0.1000000000D+01 - Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.031542263251 0.1027000000D+00 0.1000000000D+01 - Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.031542263251 0.1407000000D+01 0.1000000000D+01 - Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.031542263251 0.3880000000D+00 0.1000000000D+01 - Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.031542263251 + Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.031542263251 0.1057000000D+01 0.1000000000D+01 - There are 24 symmetry adapted cartesian basis functions of A1 symmetry. - There are 4 symmetry adapted cartesian basis functions of A2 symmetry. - There are 11 symmetry adapted cartesian basis functions of B1 symmetry. - There are 11 symmetry adapted cartesian basis functions of B2 symmetry. - There are 20 symmetry adapted basis functions of A1 symmetry. - There are 4 symmetry adapted basis functions of A2 symmetry. - There are 10 symmetry adapted basis functions of B1 symmetry. - There are 10 symmetry adapted basis functions of B2 symmetry. - 44 basis functions, 71 primitive gaussians, 50 cartesian basis functions + There are 31 symmetry adapted cartesian basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 14 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted basis functions of A2 symmetry. + There are 13 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 57 basis functions, 85 primitive gaussians, 64 cartesian basis functions 3 alpha electrons 2 beta electrons nuclear repulsion energy 1.5751579762 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -214,17 +292,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10 - NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 - Leave Link 302 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1 + NBasis= 57 RedAO= T EigKep= 1.02D-02 NBF= 26 5 13 13 + NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13 + Leave Link 302 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -235,24 +313,25 @@ 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= -15.1148525723822 + Harris En= -15.1161526938034 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) - Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) - (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) - (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) - (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) - (PI) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) + (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. - Leave Link 401 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.1 (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=2478425. - IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 - LenX= 33266649 LenY= 33263708 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3365631. + IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193 + LenX= 32801193 LenY= 32796656 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. @@ -260,169 +339,169 @@ 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -15.1336650621419 - DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -15.1336650621419 IErMin= 1 ErrMin= 2.89D-02 - ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 - IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + E= -15.1330050667650 + DIIS: error= 3.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1330050667650 IErMin= 1 ErrMin= 3.70D-02 + ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-02 BMatP= 2.89D-02 + IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=5.89D-03 MaxDP=1.42D-01 OVMax= 1.43D-01 + RMSDP=4.57D-03 MaxDP=1.34D-01 OVMax= 1.43D-01 Cycle 2 Pass 1 IDiag 1: - E= -15.1414110925562 Delta-E= -0.007746030414 Rises=F Damp=T - DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -15.1414110925562 IErMin= 2 ErrMin= 1.34D-02 - ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 2.15D-02 - IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 - Coeff-Com: -0.861D+00 0.186D+01 + E= -15.1412360788166 Delta-E= -0.008231012052 Rises=F Damp=T + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1412360788166 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-03 BMatP= 2.89D-02 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: -0.916D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.175D+01 Gap= 0.120 Goal= None Shift= 0.000 - RMSDP=4.38D-03 MaxDP=9.99D-02 DE=-7.75D-03 OVMax= 1.10D-01 + RMSDP=3.21D-03 MaxDP=1.04D-01 DE=-8.23D-03 OVMax= 1.10D-01 Cycle 3 Pass 1 IDiag 1: - E= -15.1487763134945 Delta-E= -0.007365220938 Rises=F Damp=F - DIIS: error= 9.78D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -15.1487763134945 IErMin= 3 ErrMin= 9.78D-03 - ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 5.42D-03 - IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02 - Coeff-Com: -0.511D+00 0.945D+00 0.565D+00 + E= -15.1491236859457 Delta-E= -0.007887607129 Rises=F Damp=F + DIIS: error= 7.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1491236859457 IErMin= 3 ErrMin= 7.41D-03 + ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-04 BMatP= 7.53D-03 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 + Coeff-Com: -0.503D+00 0.931D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.461D+00 0.853D+00 0.608D+00 + Coeff: -0.466D+00 0.862D+00 0.604D+00 Gap= 0.125 Goal= None Shift= 0.000 - RMSDP=4.13D-03 MaxDP=1.18D-01 DE=-7.37D-03 OVMax= 6.73D-02 + RMSDP=3.12D-03 MaxDP=1.18D-01 DE=-7.89D-03 OVMax= 6.73D-02 Cycle 4 Pass 1 IDiag 1: - E= -15.1515346874113 Delta-E= -0.002758373917 Rises=F Damp=F - DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -15.1515346874113 IErMin= 4 ErrMin= 4.71D-03 - ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 9.69D-04 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 - Coeff-Com: -0.344D+00 0.637D+00 0.176D+00 0.530D+00 + E= -15.1518658420407 Delta-E= -0.002742156095 Rises=F Damp=F + DIIS: error= 4.08D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1518658420407 IErMin= 4 ErrMin= 4.08D-03 + ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 9.67D-04 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 + Coeff-Com: -0.290D+00 0.538D+00 0.612D-01 0.690D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.327D+00 0.607D+00 0.168D+00 0.552D+00 + Coeff: -0.278D+00 0.516D+00 0.587D-01 0.703D+00 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=4.34D-04 MaxDP=1.04D-02 DE=-2.76D-03 OVMax= 1.08D-02 + RMSDP=5.42D-04 MaxDP=1.53D-02 DE=-2.74D-03 OVMax= 1.56D-02 Cycle 5 Pass 1 IDiag 1: - E= -15.1517720321340 Delta-E= -0.000237344723 Rises=F Damp=F - DIIS: error= 3.42D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -15.1517720321340 IErMin= 5 ErrMin= 3.42D-03 - ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.65D-04 - IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 - Coeff-Com: 0.451D-01-0.767D-01-0.212D+00-0.201D+01 0.325D+01 + E= -15.1521898754401 Delta-E= -0.000324033399 Rises=F Damp=F + DIIS: error= 2.57D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1521898754401 IErMin= 5 ErrMin= 2.57D-03 + ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-05 BMatP= 1.68D-04 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 + Coeff-Com: 0.350D-01-0.604D-01-0.125D+00-0.134D+01 0.249D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.436D-01-0.741D-01-0.205D+00-0.194D+01 0.318D+01 + Coeff: 0.341D-01-0.588D-01-0.122D+00-0.131D+01 0.246D+01 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=1.66D-03 MaxDP=3.70D-02 DE=-2.37D-04 OVMax= 3.68D-02 + RMSDP=1.08D-03 MaxDP=2.99D-02 DE=-3.24D-04 OVMax= 3.10D-02 Cycle 6 Pass 1 IDiag 1: - E= -15.1520554505638 Delta-E= -0.000283418430 Rises=F Damp=F - DIIS: error= 4.46D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -15.1520554505638 IErMin= 6 ErrMin= 4.46D-04 - ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.92D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 - Coeff-Com: 0.469D-03-0.274D-02 0.492D-01-0.222D-01 0.212D-01 0.954D+00 + E= -15.1523976823954 Delta-E= -0.000207806955 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1523976823954 IErMin= 6 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 6.55D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.218D-02-0.552D-02 0.421D-01-0.418D-01 0.376D-01 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.467D-03-0.272D-02 0.489D-01-0.221D-01 0.211D-01 0.954D+00 + Coeff: 0.218D-02-0.550D-02 0.420D-01-0.417D-01 0.375D-01 0.966D+00 Gap= 0.127 Goal= None Shift= 0.000 - RMSDP=2.82D-04 MaxDP=5.68D-03 DE=-2.83D-04 OVMax= 5.59D-03 + RMSDP=1.65D-04 MaxDP=4.34D-03 DE=-2.08D-04 OVMax= 4.27D-03 Cycle 7 Pass 1 IDiag 1: - E= -15.1520634094993 Delta-E= -0.000007958936 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -15.1520634094993 IErMin= 7 ErrMin= 1.87D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 2.33D-06 + E= -15.1524026218172 Delta-E= -0.000004939422 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1524026218172 IErMin= 7 ErrMin= 1.44D-05 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 - Coeff-Com: 0.964D+00 - Coeff: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 - Coeff: 0.964D+00 - Gap= 0.127 Goal= None Shift= 0.000 - RMSDP=1.82D-05 MaxDP=3.94D-04 DE=-7.96D-06 OVMax= 3.49D-04 + Coeff-Com: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01 + Coeff-Com: 0.980D+00 + Coeff: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01 + Coeff: 0.980D+00 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=7.81D-06 MaxDP=3.46D-04 DE=-4.94D-06 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: - E= -15.1520634313371 Delta-E= -0.000000021838 Rises=F Damp=F - DIIS: error= 9.31D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -15.1520634313371 IErMin= 8 ErrMin= 9.31D-06 - ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 6.64D-09 + E= -15.1524026347596 Delta-E= -0.000000012942 Rises=F Damp=F + DIIS: error= 3.80D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1524026347596 IErMin= 8 ErrMin= 3.80D-06 + ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 - Coeff-Com: -0.217D+00 0.122D+01 - Coeff: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 - Coeff: -0.217D+00 0.122D+01 + Coeff-Com: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01 + Coeff-Com: -0.235D+00 0.125D+01 + Coeff: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01 + Coeff: -0.235D+00 0.125D+01 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=4.86D-06 MaxDP=9.32D-05 DE=-2.18D-08 OVMax= 1.03D-04 + RMSDP=1.77D-06 MaxDP=4.22D-05 DE=-1.29D-08 OVMax= 5.12D-05 Cycle 9 Pass 1 IDiag 1: - E= -15.1520634333353 Delta-E= -0.000000001998 Rises=F Damp=F - DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -15.1520634333353 IErMin= 9 ErrMin= 2.40D-06 - ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.85D-10 + E= -15.1524026358821 Delta-E= -0.000000001123 Rises=F Damp=F + DIIS: error= 9.13D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1524026358821 IErMin= 9 ErrMin= 9.13D-07 + ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 - Coeff-Com: -0.317D-01-0.186D+00 0.122D+01 - Coeff: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 - Coeff: -0.317D-01-0.186D+00 0.122D+01 + Coeff-Com: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02 + Coeff-Com: -0.388D-01-0.527D-01 0.109D+01 + Coeff: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02 + Coeff: -0.388D-01-0.527D-01 0.109D+01 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=1.18D-06 MaxDP=2.59D-05 DE=-2.00D-09 OVMax= 2.60D-05 + RMSDP=2.11D-07 MaxDP=5.88D-06 DE=-1.12D-09 OVMax= 7.59D-06 Cycle 10 Pass 1 IDiag 1: - E= -15.1520634335716 Delta-E= -0.000000000236 Rises=F Damp=F - DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -15.1520634335716 IErMin=10 ErrMin= 3.33D-07 - ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 6.68D-11 + E= -15.1524026359237 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 3.42D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1524026359237 IErMin=10 ErrMin= 3.42D-07 + ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 - Coeff-Com: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 - Coeff: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 - Coeff: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 + Coeff-Com: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04 + Coeff-Com: 0.629D-02 0.325D-03-0.133D+00 0.113D+01 + Coeff: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04 + Coeff: 0.629D-02 0.325D-03-0.133D+00 0.113D+01 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=1.45D-07 MaxDP=2.80D-06 DE=-2.36D-10 OVMax= 3.26D-06 + RMSDP=1.80D-07 MaxDP=4.56D-06 DE=-4.15D-11 OVMax= 4.78D-06 Cycle 11 Pass 1 IDiag 1: - E= -15.1520634335741 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.79D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -15.1520634335741 IErMin=11 ErrMin= 5.79D-08 - ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 8.09D-13 + E= -15.1524026359286 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.21D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1524026359286 IErMin=11 ErrMin= 5.21D-08 + ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 - Coeff-Com: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 - Coeff: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 - Coeff: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 + Coeff-Com: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04 + Coeff-Com: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01 + Coeff: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04 + Coeff: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=1.96D-08 MaxDP=3.86D-07 DE=-2.51D-12 OVMax= 4.49D-07 + RMSDP=2.83D-08 MaxDP=7.15D-07 DE=-4.95D-12 OVMax= 7.18D-07 Cycle 12 Pass 1 IDiag 1: - E= -15.1520634335742 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 4.51D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -15.1520634335742 IErMin=12 ErrMin= 4.51D-09 - ErrMax= 4.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-16 BMatP= 2.31D-14 + E= -15.1524026359288 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.68D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1524026359288 IErMin=12 ErrMin= 1.68D-09 + ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-17 BMatP= 4.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 - Coeff-Com: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 - Coeff: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 - Coeff: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 + Coeff-Com: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06 + Coeff-Com: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00 + Coeff: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06 + Coeff: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00 Gap= 0.126 Goal= None Shift= 0.000 - RMSDP=2.41D-09 MaxDP=4.72D-08 DE=-6.39D-14 OVMax= 4.81D-08 + RMSDP=1.05D-09 MaxDP=2.79D-08 DE=-1.35D-13 OVMax= 2.53D-08 - SCF Done: E(ROHF) = -15.1520634336 A.U. after 12 cycles - NFock= 12 Conv=0.24D-08 -V/T= 2.0002 + SCF Done: E(ROHF) = -15.1524026359 A.U. after 12 cycles + NFock= 12 Conv=0.11D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 - KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00 + KE= 1.514826470256D+01 PE=-3.793243035195D+01 EE= 6.056605037239D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Wed Mar 27 13:21:46 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 502 at Tue Apr 9 11:31:14 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -434,19 +513,19 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Range of M.O.s used for correlation: 1 44 - NBasis= 44 NAE= 3 NBE= 2 NFC= 0 NFV= 0 - NROrb= 44 NOA= 3 NOB= 2 NVA= 41 NVB= 42 - Singles contribution to E2= -0.1497116842D-03 - Leave Link 801 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 57 + NBasis= 57 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 57 NOA= 3 NOB= 2 NVA= 54 NVB= 55 + Singles contribution to E2= -0.1559972053D-03 + Leave Link 801 at Tue Apr 9 11:31:15 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 3 LenV= 33295682 - LASXX= 31848 LTotXX= 31848 LenRXX= 31848 - LTotAB= 35370 MaxLAS= 168300 LenRXY= 168300 - NonZer= 182160 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 921044 + ModeAB= 2 MOrb= 3 LenV= 33268392 + LASXX= 71061 LTotXX= 71061 LenRXX= 71061 + LTotAB= 77019 MaxLAS= 355680 LenRXY= 355680 + NonZer= 377226 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1475317 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. @@ -455,11 +534,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33295682 - LASXX= 21586 LTotXX= 21586 LenRXX= 112200 - LTotAB= 20391 MaxLAS= 112200 LenRXY= 20391 - NonZer= 121440 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 853487 + ModeAB= 2 MOrb= 2 LenV= 33268392 + LASXX= 47957 LTotXX= 47957 LenRXX= 237120 + LTotAB= 45891 MaxLAS= 237120 LenRXY= 45891 + NonZer= 251484 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1003907 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -469,24 +548,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.9573670567D-03 E2= -0.1950193256D-02 - alpha-beta T2 = 0.1461053001D-01 E2= -0.3753703344D-01 - beta-beta T2 = 0.2471634161D-04 E2= -0.1828693019D-03 - ANorm= 0.1007850319D+01 - E2 = -0.3981980768D-01 EUMP2 = -0.15191883241252D+02 + alpha-alpha T2 = 0.9957769215D-03 E2= -0.2494919073D-02 + alpha-beta T2 = 0.1568762576D-01 E2= -0.7095505957D-01 + beta-beta T2 = 0.3828064829D-04 E2= -0.3963227191D-03 + ANorm= 0.1008411091D+01 + E2 = -0.7400229856D-01 EUMP2 = -0.15226404934492D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15191883241D+02 - Leave Link 804 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.5 + E(PUHF)= -0.15152402636D+02 E(PMP2)= -0.15226404934D+02 + Leave Link 804 at Tue Apr 9 11:31:16 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2435395. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3313708. 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -497,103 +576,111 @@ NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - MP4(R+Q)= 0.78255973D-02 + MP4(R+Q)= 0.10603387D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 4.3407546D-03 conv= 1.00D-05. - RLE energy= -0.0393044298 - E3= -0.73007830D-02 EROMP3= -0.15199184024D+02 - E4(SDQ)= -0.19278353D-02 ROMP4(SDQ)= -0.15201111859D+02 + Norm of the A-vectors is 4.7955169D-03 conv= 1.00D-05. + RLE energy= -0.0733927232 + E3= -0.99861514D-02 EROMP3= -0.15236391086D+02 + E4(SDQ)= -0.21179128D-02 ROMP4(SDQ)= -0.15238508999D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.39297522E-01 E(Corr)= -15.191360955 - NORM(A)= 0.10075613D+01 + DE(Corr)= -0.73387563E-01 E(Corr)= -15.225790199 + NORM(A)= 0.10081029D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 6.4010359D-02 conv= 1.00D-05. - RLE energy= -0.0398411997 - DE(Corr)= -0.46483962E-01 E(CORR)= -15.198547396 Delta=-7.19D-03 - NORM(A)= 0.10078507D+01 + Norm of the A-vectors is 6.6486599D-02 conv= 1.00D-05. + RLE energy= -0.0742771286 + DE(Corr)= -0.83248582E-01 E(CORR)= -15.235651218 Delta=-9.86D-03 + NORM(A)= 0.10084577D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 6.1032090D-02 conv= 1.00D-05. - RLE energy= -0.0433473630 - DE(Corr)= -0.46646676E-01 E(CORR)= -15.198710110 Delta=-1.63D-04 - NORM(A)= 0.10101230D+01 + Norm of the A-vectors is 6.2706518D-02 conv= 1.00D-05. + RLE energy= -0.0789417591 + DE(Corr)= -0.83466733E-01 E(CORR)= -15.235869369 Delta=-2.18D-04 + NORM(A)= 0.10108892D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 4.1000433D-02 conv= 1.00D-05. - RLE energy= -0.0546172201 - DE(Corr)= -0.47790726E-01 E(CORR)= -15.199854160 Delta=-1.14D-03 - NORM(A)= 0.10221934D+01 + Norm of the A-vectors is 4.0945457D-02 conv= 1.00D-05. + RLE energy= 0.0135824390 + DE(Corr)= -0.84762423E-01 E(CORR)= -15.237165059 Delta=-1.30D-03 + NORM(A)= 0.10855554D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 2.6682578D-02 conv= 1.00D-05. - RLE energy= -0.0518056092 - DE(Corr)= -0.51607171E-01 E(CORR)= -15.203670604 Delta=-3.82D-03 - NORM(A)= 0.10189426D+01 + Norm of the A-vectors is 4.5021490D-01 conv= 1.00D-05. + RLE energy= -0.0776349653 + DE(Corr)= -0.54999913E-01 E(CORR)= -15.207402549 Delta= 2.98D-02 + NORM(A)= 0.10109796D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 9.7489613D-03 conv= 1.00D-05. - RLE energy= -0.0501681274 - DE(Corr)= -0.50705138E-01 E(CORR)= -15.202768571 Delta= 9.02D-04 - NORM(A)= 0.10170862D+01 + Norm of the A-vectors is 4.4765806D-02 conv= 1.00D-05. + RLE energy= -0.0879450521 + DE(Corr)= -0.84629186E-01 E(CORR)= -15.237031822 Delta=-2.96D-02 + NORM(A)= 0.10192981D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 2.6652820D-04 conv= 1.00D-05. - RLE energy= -0.0501847045 - DE(Corr)= -0.50172003E-01 E(CORR)= -15.202235437 Delta= 5.33D-04 - NORM(A)= 0.10171228D+01 + Norm of the A-vectors is 5.3518192D-03 conv= 1.00D-05. + RLE energy= -0.0873127669 + DE(Corr)= -0.87545891E-01 E(CORR)= -15.239948527 Delta=-2.92D-03 + NORM(A)= 0.10179471D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 1.1816517D-04 conv= 1.00D-05. - RLE energy= -0.0501746689 - DE(Corr)= -0.50179125E-01 E(CORR)= -15.202242559 Delta=-7.12D-06 - NORM(A)= 0.10171045D+01 + Norm of the A-vectors is 5.9314416D-04 conv= 1.00D-05. + RLE energy= -0.0872679948 + DE(Corr)= -0.87272648E-01 E(CORR)= -15.239675284 Delta= 2.73D-04 + NORM(A)= 0.10178724D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 3.2436547D-05 conv= 1.00D-05. - RLE energy= -0.0501755935 - DE(Corr)= -0.50175169E-01 E(CORR)= -15.202238602 Delta= 3.96D-06 - NORM(A)= 0.10171057D+01 + Norm of the A-vectors is 1.8247449D-04 conv= 1.00D-05. + RLE energy= -0.0872520900 + DE(Corr)= -0.87256502E-01 E(CORR)= -15.239659138 Delta= 1.61D-05 + NORM(A)= 0.10178379D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 8.3143096D-06 conv= 1.00D-05. - RLE energy= -0.0501754377 - DE(Corr)= -0.50175435E-01 E(CORR)= -15.202238869 Delta=-2.66D-07 - NORM(A)= 0.10171059D+01 + Norm of the A-vectors is 4.5085096D-05 conv= 1.00D-05. + RLE energy= -0.0872474041 + DE(Corr)= -0.87249519E-01 E(CORR)= -15.239652155 Delta= 6.98D-06 + NORM(A)= 0.10178276D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. - Norm of the A-vectors is 1.9672827D-06 conv= 1.00D-05. - RLE energy= -0.0501754657 - DE(Corr)= -0.50175443E-01 E(CORR)= -15.202238876 Delta=-7.67D-09 - NORM(A)= 0.10171060D+01 - CI/CC converged in 11 iterations to DelEn=-7.67D-09 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05 - Largest amplitude= 3.43D-02 - Time for triples= 6.27 seconds. - T4(CCSD)= -0.60478478D-03 - T5(CCSD)= 0.53767174D-07 - CCSD(T)= -0.15202843607D+02 + Norm of the A-vectors is 9.7058090D-06 conv= 1.00D-05. + RLE energy= -0.0872474356 + DE(Corr)= -0.87247430E-01 E(CORR)= -15.239650066 Delta= 2.09D-06 + NORM(A)= 0.10178276D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.2870023D-06 conv= 1.00D-05. + RLE energy= -0.0872474342 + DE(Corr)= -0.87247427E-01 E(CORR)= -15.239650063 Delta= 2.61D-09 + NORM(A)= 0.10178277D+01 + CI/CC converged in 12 iterations to DelEn= 2.61D-09 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 + Largest amplitude= 3.46D-02 + Time for triples= 2.95 seconds. + T4(CCSD)= -0.68069021D-03 + T5(CCSD)= 0.40708003D-05 + CCSD(T)= -0.15240326683D+02 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 13:24:19 2019, MaxMem= 33554432 cpu: 8.7 + Leave Link 913 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -606,1266 +693,2015 @@ Orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) - (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (PHI) - (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) - (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) - (PI) (SG) (PI) (PI) (SG) + (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) + (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 2-SG. - Alpha occ. eigenvalues -- -4.71560 -0.48341 -0.31000 - Alpha virt. eigenvalues -- 0.04270 0.04270 0.12279 0.17234 0.24477 - Alpha virt. eigenvalues -- 0.24477 0.29121 0.44249 0.44249 0.45979 - Alpha virt. eigenvalues -- 0.45979 0.50653 0.77193 0.82839 0.99925 - Alpha virt. eigenvalues -- 0.99925 1.06728 1.06728 1.28484 1.28484 - Alpha virt. eigenvalues -- 1.29083 1.29083 1.35635 1.36447 1.36447 - Alpha virt. eigenvalues -- 1.37193 1.37193 1.48361 1.60931 1.60931 - Alpha virt. eigenvalues -- 1.76943 2.03423 3.09585 3.69201 3.69201 - Alpha virt. eigenvalues -- 4.00337 4.00337 4.26588 4.36185 4.36185 - Alpha virt. eigenvalues -- 4.64482 + Alpha occ. eigenvalues -- -4.71557 -0.48343 -0.31013 + Alpha virt. eigenvalues -- 0.04259 0.04259 0.11780 0.15720 0.24345 + Alpha virt. eigenvalues -- 0.24345 0.26222 0.44249 0.44249 0.45956 + Alpha virt. eigenvalues -- 0.45956 0.50284 0.74321 0.77326 0.84165 + Alpha virt. eigenvalues -- 0.96775 0.96775 1.06733 1.06733 1.28468 + Alpha virt. eigenvalues -- 1.28468 1.29072 1.29072 1.36415 1.36415 + Alpha virt. eigenvalues -- 1.37162 1.37162 1.42386 1.58694 1.60927 + Alpha virt. eigenvalues -- 1.60927 1.79247 3.06205 3.69223 3.69223 + Alpha virt. eigenvalues -- 3.99785 3.99785 4.22054 4.35731 4.35731 + Alpha virt. eigenvalues -- 4.62184 5.71530 6.80681 6.80681 8.04562 + Alpha virt. eigenvalues -- 26.93207 26.93207 26.94334 26.94334 26.96124 + Alpha virt. eigenvalues -- 32.35664 35.89908 35.89908 36.65092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V - Eigenvalues -- -4.71560 -0.48341 -0.31000 0.04270 0.04270 - 1 1 Be 1S 0.99109 -0.12777 -0.12379 0.00000 0.00000 - 2 2S -0.00857 0.29168 0.41631 0.00000 0.00000 - 3 3S 0.01970 0.11723 0.16965 0.00000 0.00000 - 4 4S 0.00212 0.01644 0.24291 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16298 - 6 5PY 0.00000 0.00000 0.00000 0.16298 0.00000 - 7 5PZ 0.00210 -0.13728 0.20167 0.00000 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10543 - 9 6PY 0.00000 0.00000 0.00000 0.10543 0.00000 - 10 6PZ -0.00018 -0.16766 0.36204 0.00000 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 0.85321 - 12 7PY 0.00000 0.00000 0.00000 0.85321 0.00000 - 13 7PZ 0.00020 -0.02100 0.17640 0.00000 0.00000 - 14 8D 0 -0.00060 0.02758 0.00299 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00106 - 16 8D-1 0.00000 0.00000 0.00000 0.00106 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.00033 0.03149 0.00804 0.00000 0.00000 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01504 - 21 9D-1 0.00000 0.00000 0.00000 0.01504 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 0.00011 -0.01123 0.00333 0.00000 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00466 - 26 10F-1 0.00000 0.00000 0.00000 -0.00466 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 2 H 1S 0.00063 0.17690 -0.05206 0.00000 0.00000 - 32 2S 0.00232 0.26832 -0.08066 0.00000 0.00000 - 33 3S 0.00052 0.19280 -0.04747 0.00000 0.00000 - 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00391 - 35 4PY 0.00000 0.00000 0.00000 0.00391 0.00000 - 36 4PZ 0.00051 0.00718 -0.00132 0.00000 0.00000 - 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01871 - 38 5PY 0.00000 0.00000 0.00000 0.01871 0.00000 - 39 5PZ 0.00130 0.00882 0.00423 0.00000 0.00000 - 40 6D 0 0.00064 0.00316 -0.00044 0.00000 0.00000 - 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00239 - 42 6D-1 0.00000 0.00000 0.00000 0.00239 0.00000 - 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -4.71557 -0.48343 -0.31013 0.04259 0.04259 + 1 1 Be 1S 0.99192 -0.12394 -0.12635 0.00000 0.00000 + 2 2S -0.00816 0.22235 0.45709 0.00000 0.00000 + 3 3S 0.02015 0.14018 0.15681 0.00000 0.00000 + 4 4S 0.00204 0.02925 0.23435 0.00000 0.00000 + 5 5S -0.00075 -0.00249 0.00262 0.00000 0.00000 + 6 6S -0.00007 -0.01985 0.01034 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.16525 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.16525 + 9 7PZ 0.00121 -0.13492 0.20065 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.10221 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.10221 + 12 8PZ -0.00045 -0.13597 0.34456 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.85512 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.85512 + 15 9PZ 0.00020 -0.01432 0.17159 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00040 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00040 + 18 10PZ -0.00002 -0.00026 0.00034 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.00222 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00222 + 21 11PZ 0.00067 -0.00085 -0.00019 0.00000 0.00000 + 22 12D 0 -0.00012 0.02510 0.00413 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00099 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00099 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00035 0.01461 0.01735 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.01521 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.01521 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00015 0.00034 0.00005 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 -0.00005 -0.00508 0.00001 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 -0.00469 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00469 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 2 H 1S 0.00075 0.17573 -0.05150 0.00000 0.00000 + 45 2S 0.00120 0.29706 -0.09593 0.00000 0.00000 + 46 3S 0.00045 0.22783 -0.06827 0.00000 0.00000 + 47 4PX 0.00000 0.00000 0.00000 0.00393 0.00000 + 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00393 + 49 4PZ 0.00054 0.00650 -0.00099 0.00000 0.00000 + 50 5PX 0.00000 0.00000 0.00000 0.01867 0.00000 + 51 5PY 0.00000 0.00000 0.00000 0.00000 0.01867 + 52 5PZ 0.00056 0.02030 -0.00171 0.00000 0.00000 + 53 6D 0 0.00045 0.00312 -0.00035 0.00000 0.00000 + 54 6D+1 0.00000 0.00000 0.00000 0.00234 0.00000 + 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234 + 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V - Eigenvalues -- 0.12279 0.17234 0.24477 0.24477 0.29121 - 1 1 Be 1S 0.01439 0.03847 0.00000 0.00000 0.00024 - 2 2S -0.31056 -0.59484 0.00000 0.00000 -1.10713 - 3 3S -0.04990 -0.12870 0.00000 0.00000 -0.52595 - 4 4S 2.01347 1.26007 0.00000 0.00000 -0.49931 - 5 5PX 0.00000 0.00000 0.00000 0.18975 0.00000 - 6 5PY 0.00000 0.00000 0.18975 0.00000 0.00000 - 7 5PZ 0.02499 -0.10975 0.00000 0.00000 0.15656 - 8 6PX 0.00000 0.00000 0.00000 1.21402 0.00000 - 9 6PY 0.00000 0.00000 1.21402 0.00000 0.00000 - 10 6PZ -0.08092 -1.16116 0.00000 0.00000 1.21564 - 11 7PX 0.00000 0.00000 0.00000 -1.11848 0.00000 - 12 7PY 0.00000 0.00000 -1.11848 0.00000 0.00000 - 13 7PZ -1.45346 1.01427 0.00000 0.00000 0.35251 - 14 8D 0 -0.09449 0.09555 0.00000 0.00000 -0.13134 - 15 8D+1 0.00000 0.00000 0.00000 0.00365 0.00000 - 16 8D-1 0.00000 0.00000 0.00365 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.18505 0.23396 0.00000 0.00000 0.16792 - 20 9D+1 0.00000 0.00000 0.00000 -0.00665 0.00000 - 21 9D-1 0.00000 0.00000 -0.00665 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 0.00071 -0.10441 0.00000 0.00000 0.02555 - 25 10F+1 0.00000 0.00000 0.00000 0.00495 0.00000 - 26 10F-1 0.00000 0.00000 0.00495 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 2 H 1S -0.06725 0.04585 0.00000 0.00000 0.03572 - 32 2S 0.02431 -0.47889 0.00000 0.00000 0.07298 - 33 3S -1.84657 -0.27257 0.00000 0.00000 2.46663 - 34 4PX 0.00000 0.00000 0.00000 0.00469 0.00000 - 35 4PY 0.00000 0.00000 0.00469 0.00000 0.00000 - 36 4PZ 0.00732 0.01174 0.00000 0.00000 -0.02433 - 37 5PX 0.00000 0.00000 0.00000 -0.00088 0.00000 - 38 5PY 0.00000 0.00000 -0.00088 0.00000 0.00000 - 39 5PZ -0.03905 -0.22722 0.00000 0.00000 0.19863 - 40 6D 0 0.00423 -0.00680 0.00000 0.00000 0.02553 - 41 6D+1 0.00000 0.00000 0.00000 -0.00386 0.00000 - 42 6D-1 0.00000 0.00000 -0.00386 0.00000 0.00000 - 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 44 6D-2 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0.00000 + 56 57 + 56 6D+2 0.00000 + 57 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Be 1S 1.98496 0.99290 0.99207 0.00083 - 2 2S 0.68494 0.48230 0.20264 0.27965 - 3 3S 0.23438 0.16184 0.07254 0.08930 - 4 4S 0.16919 0.15904 0.01015 0.14890 - 5 5PX 0.00000 0.00000 0.00000 0.00000 - 6 5PY 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.22830 0.16758 0.06072 0.10686 - 8 6PX 0.00000 0.00000 0.00000 0.00000 - 9 6PY 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.45897 0.35795 0.10102 0.25693 - 11 7PX 0.00000 0.00000 0.00000 0.00000 - 12 7PY 0.00000 0.00000 0.00000 0.00000 - 13 7PZ 0.11636 0.10739 0.00898 0.09841 - 14 8D 0 0.01420 0.00703 0.00718 -0.00015 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.01819 0.00885 0.00934 -0.00049 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 - 21 9D-1 0.00000 0.00000 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 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0.46157 0.15410 0.30747 + 3 3S 0.25308 0.16783 0.08524 0.08259 + 4 4S 0.17913 0.16129 0.01784 0.14345 + 5 5S -0.00131 -0.00074 -0.00058 -0.00016 + 6 6S -0.00189 -0.00059 -0.00129 0.00070 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.22558 0.16591 0.05966 0.10625 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.40817 0.32628 0.08189 0.24438 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.10792 0.10180 0.00612 0.09567 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00003 0.00002 0.00001 0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00014 0.00006 0.00008 -0.00002 + 22 12D 0 0.01286 0.00633 0.00653 -0.00021 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00763 0.00328 0.00434 -0.00106 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00170 0.00085 0.00085 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 2 H 1S 0.23376 0.12128 0.11248 0.00880 + 45 2S 0.56508 0.29086 0.27423 0.01663 + 46 3S 0.39621 0.19550 0.20071 -0.00521 + 47 4PX 0.00000 0.00000 0.00000 0.00000 + 48 4PY 0.00000 0.00000 0.00000 0.00000 + 49 4PZ 0.00135 0.00068 0.00067 0.00001 + 50 5PX 0.00000 0.00000 0.00000 0.00000 + 51 5PY 0.00000 0.00000 0.00000 0.00000 + 52 5PZ 0.00802 0.00394 0.00408 -0.00014 + 53 6D 0 0.00029 0.00015 0.00014 0.00000 + 54 6D+1 0.00000 0.00000 0.00000 0.00000 + 55 6D-1 0.00000 0.00000 0.00000 0.00000 + 56 6D+2 0.00000 0.00000 0.00000 0.00000 + 57 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Be 3.481781 0.431613 - 2 H 0.431613 0.654992 + 1 Be 3.391197 0.404085 + 2 H 0.404085 0.800632 Atomic-Atomic Spin Densities. 1 2 - 1 Be 0.986117 -0.005709 - 2 H -0.005709 0.025301 + 1 Be 0.996278 -0.016369 + 2 H -0.016369 0.036460 Mulliken charges and spin densities: 1 2 - 1 Be 0.086605 0.980408 - 2 H -0.086605 0.019592 + 1 Be 0.204717 0.979909 + 2 H -0.204717 0.020091 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 1.000000 - Electronic spatial extent (au): = 23.3397 + Electronic spatial extent (au): = 23.3561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446 + X= 0.0000 Y= 0.0000 Z= 0.2935 Tot= 0.2935 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -6.6155 YY= -6.6155 ZZ= -11.2228 + XX= -6.5898 YY= -6.5898 ZZ= -11.2962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.5358 YY= 1.5358 ZZ= -3.0715 + XX= 1.5688 YY= 1.5688 ZZ= -3.1376 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0571 XYY= 0.0000 - XXY= 0.0000 XXZ= -1.1036 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -1.1036 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6188 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0456 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -12.5085 YYYY= -12.5085 ZZZZ= -42.5487 XXXY= 0.0000 + XXXX= -12.4024 YYYY= -12.4024 ZZZZ= -42.9384 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -4.1695 XXZZ= -9.0948 YYZZ= -9.0948 + ZZZY= 0.0000 XXYY= -4.1341 XXZZ= -9.0906 YYZZ= -9.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 1.575157976226D+00 E-N=-3.793262456712D+01 KE= 1.514907235852D+01 - Symmetry A1 KE= 1.514907235852D+01 - Symmetry A2 KE=-6.946864659556D-52 + N-N= 1.575157976226D+00 E-N=-3.793243035945D+01 KE= 1.514826470256D+01 + Symmetry A1 KE= 1.514826470256D+01 + Symmetry A2 KE= 2.190361656130D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -4.715596 6.772768 - 2 O -0.483408 0.564283 - 3 O -0.310001 0.474972 - 4 V 0.042703 0.188385 - 5 V 0.042703 0.188385 - 6 V 0.122790 0.184046 - 7 V 0.172338 0.340879 - 8 V 0.244772 0.513477 - 9 V 0.244772 0.513477 - 10 V 0.291211 0.523540 - 11 V 0.442493 0.558155 - 12 V 0.442493 0.558155 - 13 V 0.459788 0.555214 - 14 V 0.459788 0.555214 - 15 V 0.506531 0.709197 - 16 V 0.771932 1.160489 - 17 V 0.828394 1.359096 - 18 V 0.999253 1.941115 - 19 V 0.999253 1.941115 - 20 V 1.067278 1.226313 - 21 V 1.067278 1.226313 - 22 V 1.284840 1.462500 - 23 V 1.284840 1.462500 - 24 V 1.290830 1.463173 - 25 V 1.290830 1.463173 - 26 V 1.356354 2.400831 - 27 V 1.364473 1.690363 - 28 V 1.364473 1.690363 - 29 V 1.371933 1.706629 - 30 V 1.371933 1.706629 - 31 V 1.483609 2.060929 - 32 V 1.609313 1.761987 - 33 V 1.609313 1.761987 - 34 V 1.769434 3.072045 - 35 V 2.034230 3.834888 - 36 V 3.095853 4.371549 - 37 V 3.692014 3.895824 - 38 V 3.692014 3.895824 - 39 V 4.003370 4.424947 - 40 V 4.003370 4.424947 - 41 V 4.265877 5.093929 - 42 V 4.361851 4.710896 - 43 V 4.361851 4.710896 - 44 V 4.644819 5.239079 - Total kinetic energy from orbitals= 1.562404405760D+01 + 1 O -4.715567 6.774184 + 2 O -0.483431 0.562095 + 3 O -0.310131 0.475706 + 4 V 0.042591 0.187806 + 5 V 0.042591 0.187806 + 6 V 0.117797 0.189049 + 7 V 0.157205 0.302606 + 8 V 0.243450 0.514280 + 9 V 0.243450 0.514280 + 10 V 0.262218 0.421918 + 11 V 0.442493 0.558143 + 12 V 0.442493 0.558143 + 13 V 0.459557 0.555209 + 14 V 0.459557 0.555209 + 15 V 0.502840 0.703984 + 16 V 0.743214 1.312814 + 17 V 0.773260 1.049415 + 18 V 0.841648 1.666612 + 19 V 0.967748 1.761466 + 20 V 0.967748 1.761466 + 21 V 1.067328 1.224688 + 22 V 1.067328 1.224688 + 23 V 1.284677 1.462500 + 24 V 1.284677 1.462500 + 25 V 1.290716 1.463172 + 26 V 1.290716 1.463172 + 27 V 1.364154 1.690906 + 28 V 1.364154 1.690906 + 29 V 1.371618 1.707254 + 30 V 1.371618 1.707254 + 31 V 1.423862 1.777879 + 32 V 1.586941 1.775221 + 33 V 1.609271 1.762466 + 34 V 1.609271 1.762466 + 35 V 1.792471 2.624265 + 36 V 3.062054 4.259779 + 37 V 3.692228 3.895828 + 38 V 3.692228 3.895828 + 39 V 3.997846 4.433983 + 40 V 3.997846 4.433983 + 41 V 4.220540 5.023924 + 42 V 4.357311 4.727541 + 43 V 4.357311 4.727541 + 44 V 4.621841 5.272878 + 45 V 5.715302 10.891628 + 46 V 6.806812 10.375752 + 47 V 6.806812 10.375752 + 48 V 8.045617 11.374866 + 49 V 26.932066 32.193317 + 50 V 26.932066 32.193317 + 51 V 26.943337 32.198675 + 52 V 26.943337 32.198675 + 53 V 26.961237 32.215034 + 54 V 32.356641 54.763301 + 55 V 35.899080 45.939890 + 56 V 35.899080 45.939890 + 57 V 36.650922 46.728660 + Total kinetic energy from orbitals= 1.562397098743D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 Be(9) 0.26639 -167.39952 -59.73231 -55.83847 - 2 H(1) 0.01488 66.52397 23.73740 22.19001 + 1 Be(9) 0.27323 -171.69557 -61.26525 -57.27148 + 2 H(1) 0.01480 66.16140 23.60803 22.06907 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- - 1 Atom -0.058781 -0.058781 0.117563 - 2 Atom -0.011473 -0.011473 0.022946 + 1 Atom -0.058687 -0.058687 0.117374 + 2 Atom -0.011478 -0.011478 0.022957 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- @@ -1880,30 +2716,36 @@ Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - Baa -0.0588 4.409 1.573 1.471 1.0000 0.0000 0.0000 - 1 Be(9) Bbb -0.0588 4.409 1.573 1.471 0.0000 1.0000 0.0000 - Bcc 0.1176 -8.818 -3.147 -2.941 0.0000 0.0000 1.0000 + Baa -0.0587 4.402 1.571 1.468 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0587 4.402 1.571 1.468 0.0000 1.0000 0.0000 + Bcc 0.1174 -8.804 -3.142 -2.937 0.0000 0.0000 1.0000 - Baa -0.0115 -6.121 -2.184 -2.042 0.0000 1.0000 0.0000 - 2 H(1) Bbb -0.0115 -6.121 -2.184 -2.042 1.0000 0.0000 0.0000 - Bcc 0.0229 12.243 4.369 4.084 0.0000 0.0000 1.0000 + Baa -0.0115 -6.124 -2.185 -2.043 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.124 -2.185 -2.043 1.0000 0.0000 0.0000 + Bcc 0.0230 12.249 4.371 4.086 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 13:24:20 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 601 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Be1H1(2)\LOOS\27-Mar-201 - 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2 - \\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15 - 20634\MP2=-15.1918832\MP3=-15.199184\PUHF=-15.1520634\PMP2-0=-15.19188 - 32\MP4SDQ=-15.2011119\CCSD=-15.2022389\CCSD(T)=-15.2028436\RMSD=2.406e - -09\PG=C*V [C*(H1Be1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\B + e\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1524026\M + P2=-15.2264049\MP3=-15.2363911\PUHF=-15.1524026\PMP2-0=-15.2264049\MP4 + SDQ=-15.238509\CCSD=-15.2396501\CCSD(T)=-15.2403267\RMSD=1.052e-09\PG= + C*V [C*(H1Be1)]\\@ - Everywhere is walking distance if you have the time. - -- Steven Wright - Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds. - File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 13:24:20 2019. + ON THE SURVIVAL OF THE FITTEST - + "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, + SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN + AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT + MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING + FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES + MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." + -- ALAN KAY, SCI.AM. SEPTEMBER 1984 + Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:31:56 2019. diff --git a/G09/Mixed_core/Molecules/vtz/Li2.out b/G09/Mixed_core/Molecules/vtz/Li2.out index 218cfd1..6016afd 100644 --- a/G09/Mixed_core/Molecules/vtz/Li2.out +++ b/G09/Mixed_core/Molecules/vtz/Li2.out @@ -1,9 +1,10 @@ Entering Gaussian System, Link 0=g09 Input=Li2.inp Output=Li2.out + AtFile(1): Li.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-639.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 640. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35809.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35810. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +77,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 19:34:53 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:31:56 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +117,7 @@ NQMom= -4.0100000 -4.0100000 NMagM= 3.2564240 3.2564240 AtZNuc= 3.0000000 3.0000000 - Leave Link 101 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +142,61 @@ 2 3 0 0.000000 0.000000 -1.360640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 - Leave Link 202 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 2 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 + Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 + Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 + Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 + Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 + Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 + Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 + Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 + Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 + Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 + Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 + Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 + Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 + Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 + Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 + Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 + Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 + S 1 1.00 + Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 + Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 + Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 + P 1 1.00 + Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 56 were deleted. + Ernie: 6 primitive shells out of 66 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 0.5988000000D+04 0.1746665620D-03 @@ -168,21 +219,31 @@ 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 0.2832000000D-01 0.1000000000D+01 - Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.571236842617 + 0.1974000000D+01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.571236842617 + 0.6830000000D+00 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 - Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 2.571236842617 0.5578000000D-01 0.1000000000D+01 - Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.571236842617 0.2050000000D-01 0.1000000000D+01 - Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.571236842617 + 0.7320000000D+01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.571236842617 + 0.1875000000D+01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.571236842617 0.1874000000D+00 0.1000000000D+01 - Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.571236842617 0.8010000000D-01 0.1000000000D+01 - Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 2.571236842617 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.571236842617 + 0.4912000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 2.571236842617 0.1829000000D+00 0.1000000000D+01 - Atom Li2 Shell 11 S 8 bf 31 - 31 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 16 S 8 bf 44 - 44 0.000000000000 0.000000000000 -2.571236842617 0.5988000000D+04 0.1746665620D-03 0.8989000000D+03 0.1348687098D-02 0.2059000000D+03 0.6961571010D-02 @@ -191,7 +252,7 @@ 0.7406000000D+01 0.2118377189D+00 0.2930000000D+01 0.3948138846D+00 0.1189000000D+01 0.4034615581D+00 - Atom Li2 Shell 12 S 7 bf 32 - 32 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 17 S 7 bf 45 - 45 0.000000000000 0.000000000000 -2.571236842617 0.2059000000D+03 0.6657355503D-04 0.5924000000D+02 -0.3177819442D-03 0.1987000000D+02 -0.8127802512D-03 @@ -199,41 +260,51 @@ 0.2930000000D+01 -0.5309571794D-01 0.1189000000D+01 -0.3079847608D+00 0.4798000000D+00 -0.6765232842D+00 - Atom Li2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.571236842617 0.7509000000D-01 0.1000000000D+01 - Atom Li2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 19 S 1 bf 47 - 47 0.000000000000 0.000000000000 -2.571236842617 0.2832000000D-01 0.1000000000D+01 - Atom Li2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.571236842617 + 0.1974000000D+01 0.1000000000D+01 + Atom Li2 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.571236842617 + 0.6830000000D+00 0.1000000000D+01 + Atom Li2 Shell 22 P 3 bf 50 - 52 0.000000000000 0.000000000000 -2.571236842617 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 - Atom Li2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -2.571236842617 0.5578000000D-01 0.1000000000D+01 - Atom Li2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 24 P 1 bf 56 - 58 0.000000000000 0.000000000000 -2.571236842617 0.2050000000D-01 0.1000000000D+01 - Atom Li2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 25 P 1 bf 59 - 61 0.000000000000 0.000000000000 -2.571236842617 + 0.7320000000D+01 0.1000000000D+01 + Atom Li2 Shell 26 P 1 bf 62 - 64 0.000000000000 0.000000000000 -2.571236842617 + 0.1875000000D+01 0.1000000000D+01 + Atom Li2 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.571236842617 0.1874000000D+00 0.1000000000D+01 - Atom Li2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 28 D 1 bf 70 - 74 0.000000000000 0.000000000000 -2.571236842617 0.8010000000D-01 0.1000000000D+01 - Atom Li2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -2.571236842617 + Atom Li2 Shell 29 D 1 bf 75 - 79 0.000000000000 0.000000000000 -2.571236842617 + 0.4912000000D+01 0.1000000000D+01 + Atom Li2 Shell 30 F 1 bf 80 - 86 0.000000000000 0.000000000000 -2.571236842617 0.1829000000D+00 0.1000000000D+01 - There are 16 symmetry adapted cartesian basis functions of AG symmetry. - There are 3 symmetry adapted cartesian basis functions of B1G symmetry. - There are 8 symmetry adapted cartesian basis functions of B2G symmetry. - There are 8 symmetry adapted cartesian basis functions of B3G symmetry. - There are 3 symmetry adapted cartesian basis functions of AU symmetry. - There are 16 symmetry adapted cartesian basis functions of B1U symmetry. - There are 8 symmetry adapted cartesian basis functions of B2U symmetry. - There are 8 symmetry adapted cartesian basis functions of B3U symmetry. - There are 13 symmetry adapted basis functions of AG symmetry. - There are 3 symmetry adapted basis functions of B1G symmetry. - There are 7 symmetry adapted basis functions of B2G symmetry. - There are 7 symmetry adapted basis functions of B3G symmetry. - There are 3 symmetry adapted basis functions of AU symmetry. - There are 13 symmetry adapted basis functions of B1U symmetry. - There are 7 symmetry adapted basis functions of B2U symmetry. - There are 7 symmetry adapted basis functions of B3U symmetry. - 60 basis functions, 108 primitive gaussians, 70 cartesian basis functions + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 11 symmetry adapted cartesian basis functions of B2G symmetry. + There are 11 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 23 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 10 symmetry adapted basis functions of B2G symmetry. + There are 10 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of B1U symmetry. + There are 10 symmetry adapted basis functions of B2U symmetry. + There are 10 symmetry adapted basis functions of B3U symmetry. + 86 basis functions, 136 primitive gaussians, 98 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 1.7501304918 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -243,18 +314,18 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.1 (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= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7 - NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 - Leave Link 302 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1 + NBasis= 86 RedAO= T EigKep= 9.98D-04 NBF= 19 4 10 10 4 19 10 10 + NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 10 10 4 19 10 10 + Leave Link 302 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -265,7 +336,7 @@ 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= -14.8429837908432 + Harris En= -14.8443038413037 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) @@ -273,19 +344,22 @@ (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) - (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) - (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) - (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) - (PIG) (SGG) (SGU) + (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (DLTG) + (DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (SGG) (PIG) + (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) + (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.2 (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=3683585. - IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 - LenX= 33078773 LenY= 33073432 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9037805. + IVT= 48982 IEndB= 48982 NGot= 33554432 MDV= 31677961 + LenX= 31677961 LenY= 31667916 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. @@ -293,128 +367,128 @@ 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -14.8551474175126 - DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -14.8551474175126 IErMin= 1 ErrMin= 1.71D-02 - ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02 - IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 + E= -14.8537737338019 + DIIS: error= 2.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8537737338019 IErMin= 1 ErrMin= 2.48D-02 + ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02 + IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=3.31D-03 MaxDP=5.07D-02 OVMax= 1.06D-01 + RMSDP=2.28D-03 MaxDP=4.60D-02 OVMax= 1.07D-01 Cycle 2 Pass 1 IDiag 1: - E= -14.8622995335484 Delta-E= -0.007152116036 Rises=F Damp=T - DIIS: error= 9.93D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -14.8622995335484 IErMin= 2 ErrMin= 9.93D-03 - ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.37D-02 - IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02 + E= -14.8615840953202 Delta-E= -0.007810361518 Rises=F Damp=T + DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8615840953202 IErMin= 2 ErrMin= 1.43D-02 + ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 1.55D-02 + IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.106D+01 0.206D+01 + Coeff: -0.102D+01 0.202D+01 Gap= 0.184 Goal= None Shift= 0.000 - RMSDP=2.37D-03 MaxDP=3.94D-02 DE=-7.15D-03 OVMax= 3.22D-02 + RMSDP=1.72D-03 MaxDP=3.58D-02 DE=-7.81D-03 OVMax= 3.09D-02 Cycle 3 Pass 1 IDiag 1: - E= -14.8714863307931 Delta-E= -0.009186797245 Rises=F Damp=F - DIIS: error= 7.86D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -14.8714863307931 IErMin= 3 ErrMin= 7.86D-04 - ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.08D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 - Coeff-Com: 0.639D+00-0.119D+01 0.156D+01 + E= -14.8715523399928 Delta-E= -0.009968244673 Rises=F Damp=F + DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8715523399928 IErMin= 3 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.73D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Coeff-Com: 0.514D+00-0.960D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.634D+00-0.119D+01 0.155D+01 + Coeff: 0.507D+00-0.947D+00 0.144D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=3.18D-04 MaxDP=5.77D-03 DE=-9.19D-03 OVMax= 1.48D-02 + RMSDP=2.33D-04 MaxDP=5.55D-03 DE=-9.97D-03 OVMax= 1.42D-02 Cycle 4 Pass 1 IDiag 1: - E= -14.8715821465980 Delta-E= -0.000095815805 Rises=F Damp=F - DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -14.8715821465980 IErMin= 4 ErrMin= 1.11D-04 - ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.66D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 - Coeff-Com: -0.123D+00 0.232D+00-0.361D+00 0.125D+01 + E= -14.8716594594575 Delta-E= -0.000107119465 Rises=F Damp=F + DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8716594594575 IErMin= 4 ErrMin= 2.02D-04 + ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-07 BMatP= 2.69D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 + Coeff-Com: -0.857D-01 0.164D+00-0.385D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.232D+00-0.360D+00 0.125D+01 + Coeff: -0.855D-01 0.164D+00-0.384D+00 0.131D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=2.84D-05 MaxDP=4.49D-04 DE=-9.58D-05 OVMax= 1.84D-03 + RMSDP=2.76D-05 MaxDP=5.37D-04 DE=-1.07D-04 OVMax= 2.98D-03 Cycle 5 Pass 1 IDiag 1: - E= -14.8715839937514 Delta-E= -0.000001847153 Rises=F Damp=F - DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -14.8715839937514 IErMin= 5 ErrMin= 3.13D-05 - ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.21D-07 + E= -14.8716635196732 Delta-E= -0.000004060216 Rises=F Damp=F + DIIS: error= 3.96D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8716635196732 IErMin= 5 ErrMin= 3.96D-05 + ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 6.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01 - Coeff: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01 + Coeff-Com: 0.353D-01-0.678D-01 0.166D+00-0.671D+00 0.154D+01 + Coeff: 0.353D-01-0.678D-01 0.166D+00-0.671D+00 0.154D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=1.65D-05 MaxDP=3.36D-04 DE=-1.85D-06 OVMax= 7.20D-04 + RMSDP=1.25D-05 MaxDP=3.48D-04 DE=-4.06D-06 OVMax= 7.94D-04 Cycle 6 Pass 1 IDiag 1: - E= -14.8715841756905 Delta-E= -0.000000181939 Rises=F Damp=F - DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -14.8715841756905 IErMin= 6 ErrMin= 2.54D-06 - ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.45D-08 + E= -14.8716637570048 Delta-E= -0.000000237332 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8716637570048 IErMin= 6 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01 - Coeff: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01 + Coeff-Com: -0.373D-02 0.719D-02-0.184D-01 0.796D-01-0.301D+00 0.124D+01 + Coeff: -0.373D-02 0.719D-02-0.184D-01 0.796D-01-0.301D+00 0.124D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=1.47D-06 MaxDP=2.17D-05 DE=-1.82D-07 OVMax= 6.97D-05 + RMSDP=2.33D-06 MaxDP=6.15D-05 DE=-2.37D-07 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: - E= -14.8715841771710 Delta-E= -0.000000001480 Rises=F Damp=F - DIIS: error= 4.53D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -14.8715841771710 IErMin= 7 ErrMin= 4.53D-07 - ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.29D-10 + E= -14.8716637608332 Delta-E= -0.000000003828 Rises=F Damp=F + DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8716637608332 IErMin= 7 ErrMin= 3.09D-07 + ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00 - Coeff-Com: 0.136D+01 - Coeff: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00 - Coeff: 0.136D+01 + Coeff-Com: 0.642D-03-0.124D-02 0.326D-02-0.139D-01 0.625D-01-0.323D+00 + Coeff-Com: 0.127D+01 + Coeff: 0.642D-03-0.124D-02 0.326D-02-0.139D-01 0.625D-01-0.323D+00 + Coeff: 0.127D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=2.71D-07 MaxDP=3.23D-06 DE=-1.48D-09 OVMax= 7.23D-06 + RMSDP=2.03D-07 MaxDP=3.41D-06 DE=-3.83D-09 OVMax= 7.17D-06 Cycle 8 Pass 1 IDiag 1: - E= -14.8715841771921 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 3.58D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -14.8715841771921 IErMin= 8 ErrMin= 3.58D-08 - ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.22D-12 + E= -14.8716637608565 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 4.34D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8716637608565 IErMin= 8 ErrMin= 4.34D-08 + ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01 - Coeff-Com: -0.195D+00 0.116D+01 - Coeff: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01 - Coeff: -0.195D+00 0.116D+01 + Coeff-Com: 0.390D-04-0.736D-04 0.161D-03-0.742D-03-0.271D-03 0.188D-01 + Coeff-Com: -0.221D+00 0.120D+01 + Coeff: 0.390D-04-0.736D-04 0.161D-03-0.742D-03-0.271D-03 0.188D-01 + Coeff: -0.221D+00 0.120D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=2.24D-08 MaxDP=2.95D-07 DE=-2.11D-11 OVMax= 6.64D-07 + RMSDP=2.92D-08 MaxDP=4.98D-07 DE=-2.33D-11 OVMax= 1.28D-06 Cycle 9 Pass 1 IDiag 1: - E= -14.8715841771923 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.00D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -14.8715841771923 IErMin= 9 ErrMin= 1.00D-08 - ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 2.19D-14 + E= -14.8716637608571 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.30D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8716637608571 IErMin= 9 ErrMin= 7.30D-09 + ErrMax= 7.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-15 BMatP= 5.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01 - Coeff-Com: 0.830D-01-0.535D+00 0.147D+01 - Coeff: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01 - Coeff: 0.830D-01-0.535D+00 0.147D+01 + Coeff-Com: 0.110D-04-0.216D-04 0.603D-04-0.208D-03 0.173D-02-0.135D-01 + Coeff-Com: 0.101D+00-0.536D+00 0.145D+01 + Coeff: 0.110D-04-0.216D-04 0.603D-04-0.208D-03 0.173D-02-0.135D-01 + Coeff: 0.101D+00-0.536D+00 0.145D+01 Gap= 0.187 Goal= None Shift= 0.000 - RMSDP=6.81D-09 MaxDP=1.15D-07 DE=-2.06D-13 OVMax= 1.98D-07 + RMSDP=6.07D-09 MaxDP=1.39D-07 DE=-6.15D-13 OVMax= 2.40D-07 - SCF Done: E(ROHF) = -14.8715841772 A.U. after 9 cycles - NFock= 9 Conv=0.68D-08 -V/T= 1.9994 + SCF Done: E(ROHF) = -14.8716637609 A.U. after 9 cycles + NFock= 9 Conv=0.61D-08 -V/T= 1.9993 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00 + KE= 1.488164891540D+01 PE=-3.794894334395D+01 EE= 6.445500175856D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 502 at Tue Apr 9 11:31:58 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 @@ -426,19 +500,25 @@ 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 - Range of M.O.s used for correlation: 1 60 - NBasis= 60 NAE= 3 NBE= 3 NFC= 0 NFV= 0 - NROrb= 60 NOA= 3 NOB= 3 NVA= 57 NVB= 57 - Singles contribution to E2= -0.3020438345D-16 - Leave Link 801 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 86 + NBasis= 86 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 86 NOA= 3 NOB= 3 NVA= 83 NVB= 83 + + **** Warning!!: The largest alpha MO coefficient is 0.11535062D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11535062D+02 + + Singles contribution to E2= -0.7190712010D-16 + Leave Link 801 at Tue Apr 9 11:31:59 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 3 LenV= 33256828 - LASXX= 40701 LTotXX= 40701 LenRXX= 84525 - LTotAB= 43824 MaxLAS= 257040 LenRXY= 0 - NonZer= 125226 LenScr= 720896 LnRSAI= 257040 - LnScr1= 720896 LExtra= 0 Total= 1783357 + ModeAB= 4 MOrb= 3 LenV= 33160403 + LASXX= 123526 LTotXX= 123526 LenRXX= 253629 + LTotAB= 130103 MaxLAS= 666930 LenRXY= 0 + NonZer= 377155 LenScr= 1048576 LnRSAI= 666930 + LnScr1= 1441792 LExtra= 0 Total= 3410927 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. @@ -447,11 +527,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 3 LenV= 33256828 - LASXX= 40701 LTotXX= 40701 LenRXX= 79786 - LTotAB= 39085 MaxLAS= 257040 LenRXY= 0 - NonZer= 120487 LenScr= 720896 LnRSAI= 257040 - LnScr1= 720896 LExtra= 0 Total= 1778618 + ModeAB= 4 MOrb= 3 LenV= 33160403 + LASXX= 123526 LTotXX= 123526 LenRXX= 243580 + LTotAB= 120054 MaxLAS= 666930 LenRXY= 0 + NonZer= 367106 LenScr= 1048576 LnRSAI= 666930 + LnScr1= 1441792 LExtra= 0 Total= 3400878 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. @@ -461,24 +541,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.5255948368D-04 E2= -0.1850568031D-03 - alpha-beta T2 = 0.3618685446D-01 E2= -0.4418934937D-01 - beta-beta T2 = 0.5255948368D-04 E2= -0.1850568031D-03 - ANorm= 0.1017984270D+01 - E2 = -0.4455946297D-01 EUMP2 = -0.14916143640164D+02 + alpha-alpha T2 = 0.1055900114D-03 E2= -0.5789130568D-03 + alpha-beta T2 = 0.3886092134D-01 E2= -0.9502868300D-01 + beta-beta T2 = 0.1055900114D-03 E2= -0.5789130568D-03 + ANorm= 0.1019348861D+01 + E2 = -0.9618650912D-01 EUMP2 = -0.14967850269974D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14916143640D+02 - Leave Link 804 at Wed Mar 27 19:34:56 2019, MaxMem= 33554432 cpu: 0.5 + E(PUHF)= -0.14871663761D+02 E(PMP2)= -0.14967850270D+02 + Leave Link 804 at Tue Apr 9 11:32:00 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=3623783. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8953213. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -489,151 +569,127 @@ NAB= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - MP4(R+Q)= 0.98542269D-02 + MP4(R+Q)= 0.13950472D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 8.7818583D-03 conv= 1.00D-05. - RLE energy= -0.0437535863 - E3= -0.90335072D-02 EROMP3= -0.14925177147D+02 - E4(SDQ)= -0.31101068D-02 ROMP4(SDQ)= -0.14928287254D+02 + Norm of the A-vectors is 1.0502161D-02 conv= 1.00D-05. + RLE energy= -0.0951277985 + E3= -0.12879979D-01 EROMP3= -0.14980730249D+02 + E4(SDQ)= -0.32674653D-02 ROMP4(SDQ)= -0.14983997714D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.43738743E-01 E(Corr)= -14.915322920 - NORM(A)= 0.10166337D+01 + DE(Corr)= -0.95116016E-01 E(Corr)= -14.966779777 + NORM(A)= 0.10178498D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 9.6010320D-02 conv= 1.00D-05. - RLE energy= -0.0452530028 - DE(Corr)= -0.52567727E-01 E(CORR)= -14.924151904 Delta=-8.83D-03 - NORM(A)= 0.10184381D+01 + Norm of the A-vectors is 9.8663640D-02 conv= 1.00D-05. + RLE energy= -0.0972102348 + DE(Corr)= -0.10776048 E(CORR)= -14.979424238 Delta=-1.26D-02 + NORM(A)= 0.10195888D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 8.7114136D-02 conv= 1.00D-05. - RLE energy= -0.0473288485 - DE(Corr)= -0.53140967E-01 E(CORR)= -14.924725144 Delta=-5.73D-04 - NORM(A)= 0.10219609D+01 + Norm of the A-vectors is 8.9514431D-02 conv= 1.00D-05. + RLE energy= -0.1003737543 + DE(Corr)= -0.10837049 E(CORR)= -14.980034246 Delta=-6.10D-04 + NORM(A)= 0.10238334D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 7.4512243D-02 conv= 1.00D-05. - RLE energy= -1.1279667221 - DE(Corr)= -0.54026071E-01 E(CORR)= -14.925610249 Delta=-8.85D-04 - NORM(A)= 0.13448906D+02 + Norm of the A-vectors is 7.3573125D-02 conv= 1.00D-05. + RLE energy= 0.0250891139 + DE(Corr)= -0.10948909 E(CORR)= -14.981152849 Delta=-1.12D-03 + NORM(A)= 0.13413363D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 3.0053860D+01 conv= 1.00D-05. - RLE energy= -0.0337672041 - DE(Corr)= 1.7417219 E(CORR)= -13.129862270 Delta= 1.80D+00 - NORM(A)= 0.10086535D+01 + Norm of the A-vectors is 5.6042745D-01 conv= 1.00D-05. + RLE energy= -0.1015277213 + DE(Corr)= -0.53553096E-01 E(CORR)= -14.925216856 Delta= 5.59D-02 + NORM(A)= 0.10306379D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.5446217D-01 conv= 1.00D-05. - RLE energy= -0.0549846976 - DE(Corr)= -0.48412787E-01 E(CORR)= -14.919996964 Delta=-1.79D+00 - NORM(A)= 0.10352605D+01 + Norm of the A-vectors is 6.2172059D-02 conv= 1.00D-05. + RLE energy= -0.1177015775 + DE(Corr)= -0.11055877 E(CORR)= -14.982222529 Delta=-5.70D-02 + NORM(A)= 0.10669941D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 2.9799526D-02 conv= 1.00D-05. - RLE energy= -0.0552389587 - DE(Corr)= -0.57082374E-01 E(CORR)= -14.928666551 Delta=-8.67D-03 - NORM(A)= 0.10361667D+01 + Norm of the A-vectors is 2.4260363D-02 conv= 1.00D-05. + RLE energy= -0.1143660331 + DE(Corr)= -0.11605955 E(CORR)= -14.987723307 Delta=-5.50D-03 + NORM(A)= 0.10508551D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 2.7923228D-02 conv= 1.00D-05. - RLE energy= -0.0558263479 - DE(Corr)= -0.57210912E-01 E(CORR)= -14.928795090 Delta=-1.29D-04 - NORM(A)= 0.10382370D+01 + Norm of the A-vectors is 1.4893589D-03 conv= 1.00D-05. + RLE energy= -0.1144628470 + DE(Corr)= -0.11443493 E(CORR)= -14.986098690 Delta= 1.62D-03 + NORM(A)= 0.10513519D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 2.3741075D-02 conv= 1.00D-05. - RLE energy= -0.0580542052 - DE(Corr)= -0.57497786E-01 E(CORR)= -14.929081964 Delta=-2.87D-04 - NORM(A)= 0.10468432D+01 + Norm of the A-vectors is 4.9624901D-04 conv= 1.00D-05. + RLE energy= -0.1145719422 + DE(Corr)= -0.11449626 E(CORR)= -14.986160019 Delta=-6.13D-05 + NORM(A)= 0.10518193D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 7.5474443D-03 conv= 1.00D-05. - RLE energy= -0.0590530810 - DE(Corr)= -0.58576515E-01 E(CORR)= -14.930160692 Delta=-1.08D-03 - NORM(A)= 0.10510643D+01 + Norm of the A-vectors is 3.8465752D-04 conv= 1.00D-05. + RLE energy= -0.1145276383 + DE(Corr)= -0.11454885 E(CORR)= -14.986212614 Delta=-5.26D-05 + NORM(A)= 0.10516180D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 3.0841011D-04 conv= 1.00D-05. - RLE energy= -0.0590482692 - DE(Corr)= -0.59051598E-01 E(CORR)= -14.930635775 Delta=-4.75D-04 - NORM(A)= 0.10510564D+01 + Norm of the A-vectors is 4.3771463D-05 conv= 1.00D-05. + RLE energy= -0.1145255384 + DE(Corr)= -0.11452694 E(CORR)= -14.986190702 Delta= 2.19D-05 + NORM(A)= 0.10516073D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.2850810D-04 conv= 1.00D-05. - RLE energy= -0.0590530792 - DE(Corr)= -0.59050831E-01 E(CORR)= -14.930635008 Delta= 7.67D-07 - NORM(A)= 0.10510797D+01 + Norm of the A-vectors is 1.5371966D-05 conv= 1.00D-05. + RLE energy= -0.1145261596 + DE(Corr)= -0.11452586 E(CORR)= -14.986189618 Delta= 1.08D-06 + NORM(A)= 0.10516098D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 5.0567182D-05 conv= 1.00D-05. - RLE energy= -0.0590536464 - DE(Corr)= -0.59053224E-01 E(CORR)= -14.930637402 Delta=-2.39D-06 - NORM(A)= 0.10510827D+01 + Norm of the A-vectors is 5.1832469D-06 conv= 1.00D-05. + RLE energy= -0.1145261599 + DE(Corr)= -0.11452616 E(CORR)= -14.986189917 Delta=-2.99D-07 + NORM(A)= 0.10516098D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 2.2621598D-05 conv= 1.00D-05. - RLE energy= -0.0590533335 - DE(Corr)= -0.59053547E-01 E(CORR)= -14.930637724 Delta=-3.23D-07 - NORM(A)= 0.10510807D+01 - Iteration Nr. 15 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 24 - NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.0721284D-05 conv= 1.00D-05. - RLE energy= -0.0590531667 - DE(Corr)= -0.59053352E-01 E(CORR)= -14.930637529 Delta= 1.96D-07 - NORM(A)= 0.10510790D+01 - Iteration Nr. 16 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 24 - NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 4.9603754D-06 conv= 1.00D-05. - RLE energy= -0.0590531815 - DE(Corr)= -0.59053193E-01 E(CORR)= -14.930637370 Delta= 1.59D-07 - NORM(A)= 0.10510790D+01 - Iteration Nr. 17 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 24 - NAB= 9 NAA= 3 NBB= 3. - Norm of the A-vectors is 1.4676977D-06 conv= 1.00D-05. - RLE energy= -0.0590532276 - DE(Corr)= -0.59053205E-01 E(CORR)= -14.930637383 Delta=-1.29D-08 - NORM(A)= 0.10510792D+01 - CI/CC converged in 17 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05 - Largest amplitude= 9.42D-02 - Time for triples= 19.80 seconds. - T4(CCSD)= -0.31166592D-03 - T5(CCSD)= 0.31697619D-06 - CCSD(T)= -0.14930948732D+02 + Norm of the A-vectors is 1.4704275D-06 conv= 1.00D-05. + RLE energy= -0.1145261599 + DE(Corr)= -0.11452616 E(CORR)= -14.986189925 Delta=-7.70D-09 + NORM(A)= 0.10516098D+01 + CI/CC converged in 14 iterations to DelEn=-7.70D-09 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05 + Largest amplitude= 9.23D-02 + Time for triples= 20.73 seconds. + T4(CCSD)= -0.49443933D-03 + T5(CCSD)= 0.71043994D-05 + CCSD(T)= -0.14986677260D+02 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 22.7 + Leave Link 913 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 24.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -650,2055 +706,4132 @@ (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) - (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) - (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) - (PIG) (SGG) (SGU) + (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (SGG) (PIG) + (PIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. - Alpha occ. eigenvalues -- -2.45411 -2.45383 -0.18074 - Alpha virt. eigenvalues -- 0.00598 0.02738 0.02738 0.03824 0.05577 - Alpha virt. eigenvalues -- 0.05577 0.06567 0.11022 0.11697 0.11697 - Alpha virt. eigenvalues -- 0.15033 0.15727 0.16321 0.16321 0.21761 - Alpha virt. eigenvalues -- 0.21761 0.24438 0.25390 0.25390 0.27772 - Alpha virt. eigenvalues -- 0.27772 0.31176 0.35796 0.35796 0.39274 - Alpha virt. eigenvalues -- 0.47032 0.47032 0.48179 0.48179 0.51479 - Alpha virt. eigenvalues -- 0.54088 0.69139 0.69139 0.70765 0.70765 - Alpha virt. eigenvalues -- 0.73328 0.73328 0.74314 0.74314 0.76073 - Alpha virt. eigenvalues -- 0.77089 0.77089 0.80790 0.80790 0.83579 - Alpha virt. eigenvalues -- 0.83579 0.90131 0.90131 0.90343 0.93303 - Alpha virt. eigenvalues -- 0.95020 0.95020 1.06354 1.13582 1.13582 - Alpha virt. eigenvalues -- 2.86016 3.13108 + Alpha occ. eigenvalues -- -2.45380 -2.45353 -0.18082 + Alpha virt. eigenvalues -- 0.00601 0.02735 0.02735 0.03808 0.05570 + Alpha virt. eigenvalues -- 0.05570 0.06566 0.10969 0.11642 0.11642 + Alpha virt. eigenvalues -- 0.14602 0.15474 0.16252 0.16252 0.21759 + Alpha virt. eigenvalues -- 0.21759 0.24209 0.25385 0.25385 0.27770 + Alpha virt. eigenvalues -- 0.27770 0.31155 0.35788 0.35788 0.37316 + Alpha virt. eigenvalues -- 0.45619 0.45619 0.46781 0.46781 0.48932 + Alpha virt. eigenvalues -- 0.53853 0.69135 0.69135 0.70762 0.70762 + Alpha virt. eigenvalues -- 0.73328 0.73328 0.74316 0.74316 0.75639 + Alpha virt. eigenvalues -- 0.77088 0.77088 0.80790 0.80790 0.82004 + Alpha virt. eigenvalues -- 0.83575 0.83575 0.89894 0.90062 0.90062 + Alpha virt. eigenvalues -- 0.95020 0.95020 1.03885 1.13562 1.13562 + Alpha virt. eigenvalues -- 1.22359 1.32783 3.44265 3.44265 3.46064 + Alpha virt. eigenvalues -- 3.49515 3.49515 3.73270 3.81163 3.95215 + Alpha virt. eigenvalues -- 14.87664 14.87664 14.87684 14.87684 14.87911 + Alpha virt. eigenvalues -- 14.87911 14.88012 14.88845 14.88845 14.89158 + Alpha virt. eigenvalues -- 15.86330 15.98811 18.24856 18.24856 18.28057 + Alpha virt. eigenvalues -- 18.28057 18.28070 18.59893 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V - Eigenvalues -- -2.45411 -2.45383 -0.18074 0.00598 0.02738 - 1 1 Li 1S 0.53734 0.53719 -0.08731 0.04343 0.00000 - 2 2S -0.19912 -0.20045 0.11513 -0.06193 0.00000 - 3 3S 0.00054 -0.00036 0.28811 -0.16022 0.00000 - 4 4S 0.00098 -0.00162 0.29095 0.79309 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08689 - 7 5PZ 0.00441 0.00548 -0.06009 -0.04274 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00208 - 10 6PZ -0.00440 0.00002 -0.05721 -0.19765 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 7PY 0.00000 0.00000 0.00000 0.00000 0.50592 - 13 7PZ 0.00112 0.00052 -0.01194 -0.76746 0.00000 - 14 8D 0 -0.00021 -0.00226 0.00481 -0.01136 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 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0.00000 0.00000 0.00000 0.00000 + 78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 14D+1 0.00000 + 77 14D-1 0.00000 0.00000 + 78 14D+2 0.00000 0.00000 0.00000 + 79 14D-2 0.00000 0.00000 0.00000 0.00000 + 80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 15F+1 0.00000 + 82 15F-1 0.00000 0.00000 + 83 15F+2 0.00000 0.00000 0.00000 + 84 15F-2 0.00000 0.00000 0.00000 0.00000 + 85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 + 86 15F-3 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Li 1S 1.50459 0.75229 0.75229 0.00000 - 2 2S 0.47358 0.23679 0.23679 0.00000 - 3 3S 0.43325 0.21662 0.21662 0.00000 - 4 4S 0.49990 0.24995 0.24995 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 - 6 5PY 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.03039 0.01520 0.01520 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 - 9 6PY 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.04644 0.02322 0.02322 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 - 12 7PY 0.00000 0.00000 0.00000 0.00000 - 13 7PZ 0.00880 0.00440 0.00440 0.00000 - 14 8D 0 0.00099 0.00050 0.00050 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.00161 0.00080 0.00080 0.00000 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 - 21 9D-1 0.00000 0.00000 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 0.00045 0.00022 0.00022 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 - 26 10F-1 0.00000 0.00000 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 - 31 2 Li 1S 1.50459 0.75229 0.75229 0.00000 - 32 2S 0.47358 0.23679 0.23679 0.00000 - 33 3S 0.43325 0.21662 0.21662 0.00000 - 34 4S 0.49990 0.24995 0.24995 0.00000 - 35 5PX 0.00000 0.00000 0.00000 0.00000 - 36 5PY 0.00000 0.00000 0.00000 0.00000 - 37 5PZ 0.03039 0.01520 0.01520 0.00000 - 38 6PX 0.00000 0.00000 0.00000 0.00000 - 39 6PY 0.00000 0.00000 0.00000 0.00000 - 40 6PZ 0.04644 0.02322 0.02322 0.00000 - 41 7PX 0.00000 0.00000 0.00000 0.00000 - 42 7PY 0.00000 0.00000 0.00000 0.00000 - 43 7PZ 0.00880 0.00440 0.00440 0.00000 - 44 8D 0 0.00099 0.00050 0.00050 0.00000 - 45 8D+1 0.00000 0.00000 0.00000 0.00000 - 46 8D-1 0.00000 0.00000 0.00000 0.00000 - 47 8D+2 0.00000 0.00000 0.00000 0.00000 - 48 8D-2 0.00000 0.00000 0.00000 0.00000 - 49 9D 0 0.00161 0.00080 0.00080 0.00000 - 50 9D+1 0.00000 0.00000 0.00000 0.00000 - 51 9D-1 0.00000 0.00000 0.00000 0.00000 - 52 9D+2 0.00000 0.00000 0.00000 0.00000 - 53 9D-2 0.00000 0.00000 0.00000 0.00000 - 54 10F 0 0.00045 0.00022 0.00022 0.00000 - 55 10F+1 0.00000 0.00000 0.00000 0.00000 - 56 10F-1 0.00000 0.00000 0.00000 0.00000 - 57 10F+2 0.00000 0.00000 0.00000 0.00000 - 58 10F-2 0.00000 0.00000 0.00000 0.00000 - 59 10F+3 0.00000 0.00000 0.00000 0.00000 - 60 10F-3 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 1.50490 0.75245 0.75245 0.00000 + 2 2S 0.47673 0.23836 0.23836 0.00000 + 3 3S 0.42723 0.21361 0.21361 0.00000 + 4 4S 0.50384 0.25192 0.25192 0.00000 + 5 5S 0.00007 0.00004 0.00004 0.00000 + 6 6S -0.00184 -0.00092 -0.00092 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.02989 0.01495 0.01495 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.04786 0.02393 0.02393 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00847 0.00424 0.00424 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00009 0.00005 0.00005 0.00000 + 22 12D 0 0.00094 0.00047 0.00047 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00149 0.00075 0.00075 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00032 0.00016 0.00016 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 2 Li 1S 1.50490 0.75245 0.75245 0.00000 + 45 2S 0.47673 0.23836 0.23836 0.00000 + 46 3S 0.42723 0.21361 0.21361 0.00000 + 47 4S 0.50384 0.25192 0.25192 0.00000 + 48 5S 0.00007 0.00004 0.00004 0.00000 + 49 6S -0.00184 -0.00092 -0.00092 0.00000 + 50 7PX 0.00000 0.00000 0.00000 0.00000 + 51 7PY 0.00000 0.00000 0.00000 0.00000 + 52 7PZ 0.02989 0.01495 0.01495 0.00000 + 53 8PX 0.00000 0.00000 0.00000 0.00000 + 54 8PY 0.00000 0.00000 0.00000 0.00000 + 55 8PZ 0.04786 0.02393 0.02393 0.00000 + 56 9PX 0.00000 0.00000 0.00000 0.00000 + 57 9PY 0.00000 0.00000 0.00000 0.00000 + 58 9PZ 0.00847 0.00424 0.00424 0.00000 + 59 10PX 0.00000 0.00000 0.00000 0.00000 + 60 10PY 0.00000 0.00000 0.00000 0.00000 + 61 10PZ 0.00000 0.00000 0.00000 0.00000 + 62 11PX 0.00000 0.00000 0.00000 0.00000 + 63 11PY 0.00000 0.00000 0.00000 0.00000 + 64 11PZ 0.00009 0.00005 0.00005 0.00000 + 65 12D 0 0.00094 0.00047 0.00047 0.00000 + 66 12D+1 0.00000 0.00000 0.00000 0.00000 + 67 12D-1 0.00000 0.00000 0.00000 0.00000 + 68 12D+2 0.00000 0.00000 0.00000 0.00000 + 69 12D-2 0.00000 0.00000 0.00000 0.00000 + 70 13D 0 0.00149 0.00075 0.00075 0.00000 + 71 13D+1 0.00000 0.00000 0.00000 0.00000 + 72 13D-1 0.00000 0.00000 0.00000 0.00000 + 73 13D+2 0.00000 0.00000 0.00000 0.00000 + 74 13D-2 0.00000 0.00000 0.00000 0.00000 + 75 14D 0 0.00000 0.00000 0.00000 0.00000 + 76 14D+1 0.00000 0.00000 0.00000 0.00000 + 77 14D-1 0.00000 0.00000 0.00000 0.00000 + 78 14D+2 0.00000 0.00000 0.00000 0.00000 + 79 14D-2 0.00000 0.00000 0.00000 0.00000 + 80 15F 0 0.00032 0.00016 0.00016 0.00000 + 81 15F+1 0.00000 0.00000 0.00000 0.00000 + 82 15F-1 0.00000 0.00000 0.00000 0.00000 + 83 15F+2 0.00000 0.00000 0.00000 0.00000 + 84 15F-2 0.00000 0.00000 0.00000 0.00000 + 85 15F+3 0.00000 0.00000 0.00000 0.00000 + 86 15F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Li 2.576903 0.423097 - 2 Li 0.423097 2.576903 + 1 Li 2.577934 0.422066 + 2 Li 0.422066 2.577934 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 @@ -2712,97 +4845,123 @@ 1 2 1 Li 0.000000 0.000000 2 Li 0.000000 0.000000 - Electronic spatial extent (au): = 66.1246 + Electronic spatial extent (au): = 66.1338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -16.6694 YY= -16.6694 ZZ= -2.2468 + XX= -16.6871 YY= -16.6871 ZZ= -2.2238 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -4.8075 YY= -4.8075 ZZ= 9.6151 + XX= -4.8211 YY= -4.8211 ZZ= 9.6422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -86.1596 YYYY= -86.1596 ZZZZ= -112.0673 XXXY= 0.0000 + XXXX= -86.5562 YYYY= -86.5562 ZZZZ= -111.9759 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -28.7199 XXZZ= -38.7408 YYZZ= -38.7408 + ZZZY= 0.0000 XXYY= -28.8521 XXZZ= -38.7563 YYZZ= -38.7563 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 1.750130491837D+00 E-N=-3.794614962811D+01 KE= 1.488009548978D+01 - Symmetry AG KE= 7.654890694289D+00 - Symmetry B1G KE=-6.811849401504D-54 - Symmetry B2G KE= 7.796303674102D-33 - Symmetry B3G KE= 7.796303674102D-33 - Symmetry AU KE=-1.562418844002D-53 - Symmetry B1U KE= 7.225204795492D+00 - Symmetry B2U KE= 1.754277565050D-34 - Symmetry B3U KE= 1.754277565050D-34 + N-N= 1.750130491837D+00 E-N=-3.794894323641D+01 KE= 1.488164891540D+01 + Symmetry AG KE= 7.655724863728D+00 + Symmetry B1G KE=-8.090938025559D-54 + Symmetry B2G KE= 7.987272755414D-33 + Symmetry B3G KE= 7.987272755414D-33 + Symmetry AU KE= 5.362185714457D-54 + Symmetry B1U KE= 7.225924051674D+00 + Symmetry B2U KE= 1.874816517039D-34 + Symmetry B3U KE= 1.874816517039D-34 Orbital energies and kinetic energies (alpha): 1 2 - 1 (SGG)--O -2.454111 3.609742 - 2 (SGU)--O -2.453832 3.612602 - 3 (SGG)--O -0.180745 0.217703 - 4 (SGU)--V 0.005981 0.088954 - 5 (PIU)--V 0.027377 0.059259 - 6 (PIU)--V 0.027377 0.059259 - 7 (SGG)--V 0.038235 0.078021 - 8 (PIG)--V 0.055774 0.066815 - 9 (PIG)--V 0.055774 0.066815 - 10 (SGU)--V 0.065668 0.139084 - 11 (SGG)--V 0.110218 0.190434 - 12 (PIU)--V 0.116971 0.179302 - 13 (PIU)--V 0.116971 0.179302 - 14 (SGG)--V 0.150329 0.293450 - 15 (SGU)--V 0.157270 0.198343 - 16 (PIG)--V 0.163210 0.232723 - 17 (PIG)--V 0.163210 0.232723 - 18 (DLTG)--V 0.217607 0.236338 - 19 (DLTG)--V 0.217607 0.236338 - 20 (SGU)--V 0.244379 0.395915 - 21 (PIU)--V 0.253902 0.288206 - 22 (PIU)--V 0.253902 0.288206 - 23 (DLTU)--V 0.277719 0.298634 - 24 (DLTU)--V 0.277719 0.298634 - 25 (SGG)--V 0.311757 0.391924 - 26 (PIG)--V 0.357958 0.384300 - 27 (PIG)--V 0.357958 0.384300 - 28 (SGU)--V 0.392743 0.602265 - 29 (PIU)--V 0.470323 0.758716 - 30 (PIU)--V 0.470323 0.758716 - 31 (PIG)--V 0.481787 0.779247 - 32 (PIG)--V 0.481787 0.779247 - 33 (SGG)--V 0.514794 0.762062 - 34 (SGU)--V 0.540879 0.836801 - 35 (PIU)--V 0.691386 0.803547 - 36 (PIU)--V 0.691386 0.803547 - 37 (DLTG)--V 0.707651 0.776171 - 38 (DLTG)--V 0.707651 0.776171 - 39 (PHIU)--V 0.733278 0.786876 - 40 (PHIU)--V 0.733278 0.786876 - 41 (DLTG)--V 0.743142 0.843706 - 42 (DLTG)--V 0.743142 0.843706 - 43 (SGG)--V 0.760729 0.895631 - 44 (DLTU)--V 0.770895 0.887305 - 45 (DLTU)--V 0.770895 0.887305 - 46 (PHIG)--V 0.807896 0.866297 - 47 (PHIG)--V 0.807896 0.866297 - 48 (PIG)--V 0.835788 0.955408 - 49 (PIG)--V 0.835788 0.955408 - 50 (PIU)--V 0.901310 0.996587 - 51 (PIU)--V 0.901310 0.996587 - 52 (SGU)--V 0.903432 1.010103 - 53 (SGG)--V 0.933033 1.195574 - 54 (DLTU)--V 0.950199 1.017377 - 55 (DLTU)--V 0.950199 1.017377 - 56 (SGU)--V 1.063539 1.436724 - 57 (PIG)--V 1.135822 1.251416 - 58 (PIG)--V 1.135822 1.251416 - 59 (SGG)--V 2.860157 7.292796 - 60 (SGU)--V 3.131082 7.788339 - Total kinetic energy from orbitals= 1.488009548978D+01 + 1 (SGG)--O -2.453803 3.609498 + 2 (SGU)--O -2.453528 3.612962 + 3 (SGG)--O -0.180815 0.218364 + 4 (SGU)--V 0.006011 0.088440 + 5 (PIU)--V 0.027349 0.059043 + 6 (PIU)--V 0.027349 0.059043 + 7 (SGG)--V 0.038079 0.077296 + 8 (PIG)--V 0.055703 0.066537 + 9 (PIG)--V 0.055703 0.066537 + 10 (SGU)--V 0.065661 0.139652 + 11 (SGG)--V 0.109685 0.187823 + 12 (PIU)--V 0.116416 0.179233 + 13 (PIU)--V 0.116416 0.179233 + 14 (SGG)--V 0.146015 0.271462 + 15 (SGU)--V 0.154742 0.194516 + 16 (PIG)--V 0.162523 0.232450 + 17 (PIG)--V 0.162523 0.232450 + 18 (DLTG)--V 0.217594 0.236336 + 19 (DLTG)--V 0.217594 0.236336 + 20 (SGU)--V 0.242090 0.391028 + 21 (PIU)--V 0.253850 0.288180 + 22 (PIU)--V 0.253850 0.288180 + 23 (DLTU)--V 0.277703 0.298631 + 24 (DLTU)--V 0.277703 0.298631 + 25 (SGG)--V 0.311548 0.391546 + 26 (PIG)--V 0.357879 0.383976 + 27 (PIG)--V 0.357879 0.383976 + 28 (SGU)--V 0.373162 0.523549 + 29 (PIU)--V 0.456189 0.693608 + 30 (PIU)--V 0.456189 0.693608 + 31 (PIG)--V 0.467810 0.715087 + 32 (PIG)--V 0.467810 0.715087 + 33 (SGG)--V 0.489324 0.688518 + 34 (SGU)--V 0.538533 0.829193 + 35 (PIU)--V 0.691347 0.803304 + 36 (PIU)--V 0.691347 0.803304 + 37 (DLTG)--V 0.707617 0.776255 + 38 (DLTG)--V 0.707617 0.776255 + 39 (PHIU)--V 0.733282 0.786876 + 40 (PHIU)--V 0.733282 0.786876 + 41 (DLTG)--V 0.743161 0.843789 + 42 (DLTG)--V 0.743161 0.843789 + 43 (SGG)--V 0.756388 0.892970 + 44 (DLTU)--V 0.770878 0.887484 + 45 (DLTU)--V 0.770878 0.887484 + 46 (PHIG)--V 0.807902 0.866297 + 47 (PHIG)--V 0.807902 0.866297 + 48 (SGG)--V 0.820042 1.236441 + 49 (PIG)--V 0.835755 0.955551 + 50 (PIG)--V 0.835755 0.955551 + 51 (SGU)--V 0.898939 1.004775 + 52 (PIU)--V 0.900622 0.991921 + 53 (PIU)--V 0.900622 0.991921 + 54 (DLTU)--V 0.950199 1.017386 + 55 (DLTU)--V 0.950199 1.017386 + 56 (SGU)--V 1.038850 1.362321 + 57 (PIG)--V 1.135623 1.253358 + 58 (PIG)--V 1.135623 1.253358 + 59 (SGU)--V 1.223595 2.075911 + 60 (SGG)--V 1.327834 1.948808 + 61 (PIU)--V 3.442650 4.972555 + 62 (PIU)--V 3.442650 4.972555 + 63 (SGG)--V 3.460642 5.044988 + 64 (PIG)--V 3.495149 5.016444 + 65 (PIG)--V 3.495149 5.016444 + 66 (SGG)--V 3.732701 5.821365 + 67 (SGU)--V 3.811629 5.927707 + 68 (SGU)--V 3.952154 5.481128 + 69 (PIU)--V 14.876636 17.215618 + 70 (PIU)--V 14.876636 17.215618 + 71 (DLTG)--V 14.876839 17.216030 + 72 (DLTG)--V 14.876839 17.216030 + 73 (DLTU)--V 14.879115 17.218224 + 74 (DLTU)--V 14.879115 17.218224 + 75 (SGG)--V 14.880116 17.221748 + 76 (PIG)--V 14.888453 17.227035 + 77 (PIG)--V 14.888453 17.227035 + 78 (SGU)--V 14.891580 17.234790 + 79 (SGG)--V 15.863296 26.573024 + 80 (SGU)--V 15.988108 26.713355 + 81 (PIU)--V 18.248557 22.918992 + 82 (PIU)--V 18.248557 22.918992 + 83 (PIG)--V 18.280568 22.948582 + 84 (PIG)--V 18.280568 22.948582 + 85 (SGG)--V 18.280698 22.952599 + 86 (SGU)--V 18.598927 23.248587 + Total kinetic energy from orbitals= 1.488164891540D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 @@ -2839,25 +4998,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\ - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1 - \Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87158 - 42\MP2=-14.9161436\MP3=-14.9251771\PUHF=-14.8715842\PMP2-0=-14.9161436 - \MP4SDQ=-14.9282873\CCSD=-14.9306374\CCSD(T)=-14.9309487\RMSD=6.812e-0 - 9\PG=D*H [C*(Li1.Li1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li2\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\Li, + 1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8716638\MP2= + -14.9678503\MP3=-14.9807302\PUHF=-14.8716638\PMP2-0=-14.9678503\MP4SDQ + =-14.9839977\CCSD=-14.9861899\CCSD(T)=-14.9866773\RMSD=6.071e-09\PG=D* + H [C*(Li1.Li1)]\\@ - ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER - THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, - WHETHER THEY WILL SUFFER OF MAKE MERRY, - LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. - MOST MEN AND WOMEN ARE FORCED TO PERFORM - PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. - THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. - - -- OSCAR WILDE - Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds. - File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 19:37:53 2019. + THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. + -- VLADIMIR NABAKOV + Job cpu time: 0 days 0 hours 0 minutes 28.1 seconds. + File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:35:53 2019. diff --git a/G09/Mixed_core/Molecules/vtz/LiF.out b/G09/Mixed_core/Molecules/vtz/LiF.out index 39d9be2..e386927 100644 --- a/G09/Mixed_core/Molecules/vtz/LiF.out +++ b/G09/Mixed_core/Molecules/vtz/LiF.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=LiF.inp Output=LiF.out + AtFile(1): Li.gbs + AtFile(1): F.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42498/Gau-70734.inp" -scrdir="/mnt/beegfs/tmpdir/42498/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 70735. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35842.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35843. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,24 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 1-Apr-2019 + 9-Apr-2019 ****************************************** - %mem=100GB - %nproc=24 - Will use up to 24 processors via shared memory. - -------------------------------------------------- - #p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint - -------------------------------------------------- + ---------------------------------------------- + #p ROCCSD(T,Window=(2,0)) GEN pop=full gfprint + ---------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=91,37=2/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 2.8 + Leave Link 1 at Tue Apr 9 11:35:53 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -119,7 +118,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 AtZNuc= 3.0000000 9.0000000 - Leave Link 101 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.2 + Leave Link 101 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -144,11 +143,99 @@ 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 - Leave Link 202 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.3 + Leave Link 202 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 + Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 + Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 + Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 + Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 + Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 + Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 + Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 + Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 + Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 + Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 + Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 + Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 + Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 + Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 + Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 + Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 + S 1 1.00 + Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 + Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 + Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 + P 1 1.00 + Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 8 1.00 + Exponent= 1.9500000000D+04 Coefficients= 5.0700000000D-04 + Exponent= 2.9230000000D+03 Coefficients= 3.9230000000D-03 + Exponent= 6.6450000000D+02 Coefficients= 2.0200000000D-02 + Exponent= 1.8750000000D+02 Coefficients= 7.9010000000D-02 + Exponent= 6.0620000000D+01 Coefficients= 2.3043900000D-01 + Exponent= 2.1420000000D+01 Coefficients= 4.3287200000D-01 + Exponent= 7.9500000000D+00 Coefficients= 3.4996400000D-01 + Exponent= 8.8150000000D-01 Coefficients= -7.8920000000D-03 + S 8 1.00 + Exponent= 1.9500000000D+04 Coefficients= -1.1700000000D-04 + Exponent= 2.9230000000D+03 Coefficients= -9.1200000000D-04 + Exponent= 6.6450000000D+02 Coefficients= -4.7170000000D-03 + Exponent= 1.8750000000D+02 Coefficients= -1.9086000000D-02 + Exponent= 6.0620000000D+01 Coefficients= -5.9655000000D-02 + Exponent= 2.1420000000D+01 Coefficients= -1.4001000000D-01 + Exponent= 7.9500000000D+00 Coefficients= -1.7678200000D-01 + Exponent= 8.8150000000D-01 Coefficients= 6.0504300000D-01 + S 1 1.00 + Exponent= 2.2570000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 3.0410000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 4.3880000000D+01 Coefficients= 1.6665000000D-02 + Exponent= 9.9260000000D+00 Coefficients= 1.0447200000D-01 + Exponent= 2.9300000000D+00 Coefficients= 3.1726000000D-01 + P 1 1.00 + Exponent= 9.1320000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.6720000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.1070000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.5500000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.9170000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 54 were deleted. + Ernie: 6 primitive shells out of 59 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 0.5988000000D+04 0.1746665620D-03 @@ -171,21 +258,31 @@ 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 0.2832000000D-01 0.1000000000D+01 - Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.216075670803 + 0.1974000000D+01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.216075670803 + 0.6830000000D+00 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 - Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 -2.216075670803 0.5578000000D-01 0.1000000000D+01 - Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -2.216075670803 0.2050000000D-01 0.1000000000D+01 - Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -2.216075670803 + 0.7320000000D+01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -2.216075670803 + 0.1875000000D+01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -2.216075670803 0.1874000000D+00 0.1000000000D+01 - Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -2.216075670803 0.8010000000D-01 0.1000000000D+01 - Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.216075670803 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.216075670803 + 0.4912000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 -2.216075670803 0.1829000000D+00 0.1000000000D+01 - Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 16 S 7 bf 44 - 44 0.000000000000 0.000000000000 0.738691890268 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 @@ -193,40 +290,40 @@ 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 - Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 17 S 6 bf 45 - 45 0.000000000000 0.000000000000 0.738691890268 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 - Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 0.738691890268 0.2257000000D+01 0.1000000000D+01 - Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 19 S 1 bf 47 - 47 0.000000000000 0.000000000000 0.738691890268 0.3041000000D+00 0.1000000000D+01 - Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 20 P 3 bf 48 - 50 0.000000000000 0.000000000000 0.738691890268 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 - Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 21 P 1 bf 51 - 53 0.000000000000 0.000000000000 0.738691890268 0.9132000000D+00 0.1000000000D+01 - Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 22 P 1 bf 54 - 56 0.000000000000 0.000000000000 0.738691890268 0.2672000000D+00 0.1000000000D+01 - Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 0.738691890268 0.3107000000D+01 0.1000000000D+01 - Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 24 D 1 bf 62 - 66 0.000000000000 0.000000000000 0.738691890268 0.8550000000D+00 0.1000000000D+01 - Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 0.738691890268 + Atom F2 Shell 25 F 1 bf 67 - 73 0.000000000000 0.000000000000 0.738691890268 0.1917000000D+01 0.1000000000D+01 - There are 32 symmetry adapted cartesian basis functions of A1 symmetry. - There are 6 symmetry adapted cartesian basis functions of A2 symmetry. - There are 16 symmetry adapted cartesian basis functions of B1 symmetry. - There are 16 symmetry adapted cartesian basis functions of B2 symmetry. - There are 26 symmetry adapted basis functions of A1 symmetry. - There are 6 symmetry adapted basis functions of A2 symmetry. - There are 14 symmetry adapted basis functions of B1 symmetry. - There are 14 symmetry adapted basis functions of B2 symmetry. - 60 basis functions, 106 primitive gaussians, 70 cartesian basis functions + There are 39 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 19 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 32 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 73 basis functions, 120 primitive gaussians, 84 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 9.1377746107 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -236,17 +333,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.0 + Leave Link 301 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14 - NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 - Leave Link 302 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 4.1 + NBasis= 73 RedAO= T EigKep= 1.83D-03 NBF= 32 7 17 17 + NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17 + Leave Link 302 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.6 + Leave Link 303 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -257,26 +354,27 @@ 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= -107.017840614433 + Harris En= -107.019470309116 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) - (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) - (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) - (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) - (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) - (PI) (SG) + (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) + (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 4.8 + Leave Link 401 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.2 (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=3682791. - IVT= 35506 IEndB= 35506 NGot= 13421772800 MDV= 13420865669 - LenX= 13420865669 LenY= 13420860328 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5669139. + IVT= 40915 IEndB= 40915 NGot= 33554432 MDV= 31617509 + LenX= 31617509 LenY= 31610012 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. @@ -284,128 +382,128 @@ 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -106.894453313541 - DIIS: error= 5.67D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -106.894453313541 IErMin= 1 ErrMin= 5.67D-02 - ErrMax= 5.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01 - IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 + E= -106.894533959281 + DIIS: error= 5.60D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.894533959281 IErMin= 1 ErrMin= 5.60D-02 + ErrMax= 5.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01 + IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 - Gap= 0.320 Goal= None Shift= 0.000 - GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Gap= 0.321 Goal= None Shift= 0.000 + GapD= 0.321 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=3.85D-03 MaxDP=4.69D-02 OVMax= 1.31D-01 + RMSDP=3.38D-03 MaxDP=5.34D-02 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: - E= -106.939581596439 Delta-E= -0.045128282898 Rises=F Damp=T - DIIS: error= 2.42D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -106.939581596439 IErMin= 2 ErrMin= 2.42D-02 - ErrMax= 2.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.15D-01 - IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01 - Coeff-Com: -0.271D+00 0.127D+01 + E= -106.939984854070 Delta-E= -0.045450894790 Rises=F Damp=T + DIIS: error= 2.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.939984854070 IErMin= 2 ErrMin= 2.63D-02 + ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 2.16D-01 + IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 + Coeff-Com: -0.274D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.205D+00 0.121D+01 + Coeff: -0.202D+00 0.120D+01 Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=7.60D-04 MaxDP=1.77D-02 DE=-4.51D-02 OVMax= 5.91D-02 + RMSDP=1.04D-03 MaxDP=3.25D-02 DE=-4.55D-02 OVMax= 5.88D-02 Cycle 3 Pass 1 IDiag 1: - E= -106.979872226326 Delta-E= -0.040290629887 Rises=F Damp=F - DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -106.979872226326 IErMin= 3 ErrMin= 3.22D-03 - ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.81D-02 - IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 - Coeff-Com: -0.595D-01 0.681D-01 0.991D+00 + E= -106.980721120055 Delta-E= -0.040736265985 Rises=F Damp=F + DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.980721120055 IErMin= 3 ErrMin= 3.07D-03 + ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 2.87D-02 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 + Coeff-Com: -0.567D-01 0.601D-01 0.997D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.575D-01 0.659D-01 0.992D+00 + Coeff: -0.550D-01 0.582D-01 0.997D+00 Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03 + RMSDP=1.96D-04 MaxDP=6.20D-03 DE=-4.07D-02 OVMax= 4.29D-03 Cycle 4 Pass 1 IDiag 1: - E= -106.980117304268 Delta-E= -0.000245077942 Rises=F Damp=F - DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -106.980117304268 IErMin= 4 ErrMin= 2.72D-04 - ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 - Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01 + E= -106.980958572501 Delta-E= -0.000237452445 Rises=F Damp=F + DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.980958572501 IErMin= 4 ErrMin= 1.85D-04 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.28D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 + Coeff-Com: 0.126D-01-0.185D-01-0.167D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.147D-01-0.216D-01-0.189D+00 0.120D+01 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=2.31D-05 MaxDP=3.51D-04 DE=-2.45D-04 OVMax= 9.47D-04 + Coeff: 0.126D-01-0.184D-01-0.167D+00 0.117D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=3.00D-05 MaxDP=8.48D-04 DE=-2.37D-04 OVMax= 9.51D-04 Cycle 5 Pass 1 IDiag 1: - E= -106.980120200784 Delta-E= -0.000002896515 Rises=F Damp=F - DIIS: error= 6.20D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -106.980120200784 IErMin= 5 ErrMin= 6.20D-05 - ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 2.26D-06 + E= -106.980961555174 Delta-E= -0.000002982673 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.980961555174 IErMin= 5 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01 - Coeff: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=5.92D-06 MaxDP=7.95D-05 DE=-2.90D-06 OVMax= 2.80D-04 + Coeff-Com: 0.775D-03-0.840D-03-0.882D-02-0.874D-01 0.110D+01 + Coeff: 0.775D-03-0.840D-03-0.882D-02-0.874D-01 0.110D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=5.39D-06 MaxDP=9.45D-05 DE=-2.98D-06 OVMax= 2.94D-04 Cycle 6 Pass 1 IDiag 1: - E= -106.980120365701 Delta-E= -0.000000164917 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -106.980120365701 IErMin= 6 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 9.21D-08 + E= -106.980961736956 Delta-E= -0.000000181782 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.980961736956 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01 - Coeff: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04 + Coeff-Com: -0.634D-03 0.872D-03 0.880D-02-0.352D-01-0.284D+00 0.131D+01 + Coeff: -0.634D-03 0.872D-03 0.880D-02-0.352D-01-0.284D+00 0.131D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=3.85D-05 DE=-1.82D-07 OVMax= 1.20D-04 Cycle 7 Pass 1 IDiag 1: - E= -106.980120380310 Delta-E= -0.000000014610 Rises=F Damp=F - DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06 - ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09 + E= -106.980961754183 Delta-E= -0.000000017228 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.980961754183 IErMin= 7 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00 - Coeff-Com: 0.120D+01 - Coeff: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00 - Coeff: 0.120D+01 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=2.23D-07 MaxDP=3.14D-06 DE=-1.46D-08 OVMax= 1.02D-05 + Coeff-Com: 0.122D-03-0.163D-03-0.202D-02 0.115D-01 0.290D-01-0.276D+00 + Coeff-Com: 0.124D+01 + Coeff: 0.122D-03-0.163D-03-0.202D-02 0.115D-01 0.290D-01-0.276D+00 + Coeff: 0.124D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=3.70D-06 DE=-1.72D-08 OVMax= 1.35D-05 Cycle 8 Pass 1 IDiag 1: - E= -106.980120380465 Delta-E= -0.000000000154 Rises=F Damp=F - DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -106.980120380465 IErMin= 8 ErrMin= 1.22D-07 - ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 7.88D-11 + E= -106.980961754412 Delta-E= -0.000000000228 Rises=F Damp=F + DIIS: error= 8.73D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.980961754412 IErMin= 8 ErrMin= 8.73D-08 + ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-13 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01 - Coeff-Com: -0.149D+00 0.114D+01 - Coeff: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01 - Coeff: -0.149D+00 0.114D+01 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=1.84D-08 MaxDP=3.21D-07 DE=-1.54D-10 OVMax= 6.52D-07 + Coeff-Com: -0.790D-05 0.103D-04 0.164D-03-0.104D-02-0.154D-02 0.235D-01 + Coeff-Com: -0.172D+00 0.115D+01 + Coeff: -0.790D-05 0.103D-04 0.164D-03-0.104D-02-0.154D-02 0.235D-01 + Coeff: -0.172D+00 0.115D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=2.08D-08 MaxDP=3.69D-07 DE=-2.28D-10 OVMax= 8.74D-07 Cycle 9 Pass 1 IDiag 1: - E= -106.980120380465 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 6.90D-09 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -106.980120380465 IErMin= 9 ErrMin= 6.90D-09 - ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 3.58D-13 + E= -106.980961754413 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.45D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.980961754413 IErMin= 9 ErrMin= 1.45D-08 + ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-15 BMatP= 4.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 - Coeff-Com: 0.206D-01-0.207D+00 0.119D+01 - Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 - Coeff: 0.206D-01-0.207D+00 0.119D+01 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-6.25D-13 OVMax= 4.32D-08 + Coeff-Com: 0.817D-06-0.101D-05-0.235D-04 0.167D-03-0.377D-04-0.283D-02 + Coeff-Com: 0.312D-01-0.279D+00 0.125D+01 + Coeff: 0.817D-06-0.101D-05-0.235D-04 0.167D-03-0.377D-04-0.283D-02 + Coeff: 0.312D-01-0.279D+00 0.125D+01 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=1.73D-09 MaxDP=3.17D-08 DE=-1.11D-12 OVMax= 7.13D-08 - SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles - NFock= 9 Conv=0.20D-08 -V/T= 2.0003 + SCF Done: E(ROHF) = -106.980961754 A.U. after 9 cycles + NFock= 9 Conv=0.17D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01 + KE= 1.069466249427D+02 PE=-2.764431616364D+02 EE= 5.337780032867D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 12.1 + Leave Link 502 at Tue Apr 9 11:35:55 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -417,34 +515,40 @@ 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 - Range of M.O.s used for correlation: 2 60 - NBasis= 60 NAE= 6 NBE= 6 NFC= 1 NFV= 0 - NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54 - Singles contribution to E2= -0.1580040271D-15 - Leave Link 801 at Mon Apr 1 16:56:02 2019, MaxMem= 13421772800 cpu: 7.3 + Range of M.O.s used for correlation: 2 73 + NBasis= 73 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67 + + **** Warning!!: The largest alpha MO coefficient is 0.13720729D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13720729D+02 + + Singles contribution to E2= -0.3375800607D-15 + Leave Link 801 at Tue Apr 9 11:35:56 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 5 LenV= 13421478691 - LASXX= 122814 LTotXX= 122814 LenRXX= 122814 - LTotAB= 131930 MaxLAS= 733075 LenRXY= 733075 - NonZer= 782635 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2428753 + ModeAB= 2 MOrb= 5 LenV= 33223125 + LASXX= 227730 LTotXX= 227730 LenRXX= 227730 + LTotAB= 241356 MaxLAS= 1285200 LenRXY= 1285200 + NonZer= 1353240 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4134370 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 24 + DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 2 MOrb= 5 LenV= 13421478691 - LASXX= 122814 LTotXX= 122814 LenRXX= 733075 - LTotAB= 110105 MaxLAS= 733075 LenRXY= 110105 - NonZer= 782635 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2416044 + ModeAB= 2 MOrb= 5 LenV= 33223125 + LASXX= 227730 LTotXX= 227730 LenRXX= 1285200 + LTotAB= 208272 MaxLAS= 1285200 LenRXY= 208272 + NonZer= 1353240 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4114912 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 24 + DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. @@ -452,25 +556,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7842494732D-02 E2= -0.3715377240D-01 - alpha-beta T2 = 0.4159138887D-01 E2= -0.2170787287D+00 - beta-beta T2 = 0.7842494732D-02 E2= -0.3715377240D-01 - ANorm= 0.1028239456D+01 - E2 = -0.2913862735D+00 EUMP2 = -0.10727150665394D+03 + alpha-alpha T2 = 0.7877194713D-02 E2= -0.3739132553D-01 + alpha-beta T2 = 0.4292706918D-01 E2= -0.2420857711D+00 + beta-beta T2 = 0.7877194713D-02 E2= -0.3739132553D-01 + ANorm= 0.1028922475D+01 + E2 = -0.3168684221D+00 EUMP2 = -0.10729783017652D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10727150665D+03 - Leave Link 804 at Mon Apr 1 16:56:03 2019, MaxMem= 13421772800 cpu: 19.0 + E(PUHF)= -0.10698096175D+03 E(PMP2)= -0.10729783018D+03 + Leave Link 804 at Tue Apr 9 11:35:59 2019, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) - CIDS: MDV= 13421772800. + CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=3622503. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5598432. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -481,127 +585,127 @@ NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - MP4(R+Q)= -0.25118611D-02 + MP4(R+Q)= -0.41846105D-03 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.4112446D-02 conv= 1.00D-05. - RLE energy= -0.2888948063 - E3= 0.50248151D-02 EROMP3= -0.10726648184D+03 - E4(SDQ)= -0.57463795D-02 ROMP4(SDQ)= -0.10727222822D+03 + Norm of the A-vectors is 2.4798742D-02 conv= 1.00D-05. + RLE energy= -0.3142432852 + E3= 0.30655279D-02 EROMP3= -0.10729476465D+03 + E4(SDQ)= -0.58745063D-02 ROMP4(SDQ)= -0.10730063915D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.28887332 E(Corr)= -107.26899370 - NORM(A)= 0.10276013D+01 + DE(Corr)= -0.31422136 E(Corr)= -107.29518311 + NORM(A)= 0.10282634D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.9823973D-01 conv= 1.00D-05. - RLE energy= -0.2878463827 - DE(Corr)= -0.28365632 E(CORR)= -107.26377670 Delta= 5.22D-03 - NORM(A)= 0.10270461D+01 + Norm of the A-vectors is 1.9943736D-01 conv= 1.00D-05. + RLE energy= -0.3135508859 + DE(Corr)= -0.31095125 E(CORR)= -107.29191300 Delta= 3.27D-03 + NORM(A)= 0.10277062D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.5120468D-01 conv= 1.00D-05. - RLE energy= -0.2893068582 - DE(Corr)= -0.28505880 E(CORR)= -107.26517918 Delta=-1.40D-03 - NORM(A)= 0.10275137D+01 + Norm of the A-vectors is 1.4898241D-01 conv= 1.00D-05. + RLE energy= -0.3155767462 + DE(Corr)= -0.31250360 E(CORR)= -107.29346535 Delta=-1.55D-03 + NORM(A)= 0.10282474D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.2034260D-01 conv= 1.00D-05. - RLE energy= -0.2911737637 - DE(Corr)= -0.28631673 E(CORR)= -107.26643711 Delta=-1.26D-03 - NORM(A)= 0.10316731D+01 + Norm of the A-vectors is 1.2182688D-01 conv= 1.00D-05. + RLE energy= -0.3194530903 + DE(Corr)= -0.31368191 E(CORR)= -107.29464366 Delta=-1.18D-03 + NORM(A)= 0.10320811D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.0976628D-01 conv= 1.00D-05. - RLE energy= -0.2906003406 - DE(Corr)= -0.29414441 E(CORR)= -107.27426479 Delta=-7.83D-03 - NORM(A)= 0.10292300D+01 + Norm of the A-vectors is 9.1070905D-02 conv= 1.00D-05. + RLE energy= -0.3180439894 + DE(Corr)= -0.32109807 E(CORR)= -107.30205983 Delta=-7.42D-03 + NORM(A)= 0.10301433D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.4052264D-02 conv= 1.00D-05. - RLE energy= -0.2906081813 - DE(Corr)= -0.29014394 E(CORR)= -107.27026432 Delta= 4.00D-03 - NORM(A)= 0.10295383D+01 + Norm of the A-vectors is 1.1708330D-02 conv= 1.00D-05. + RLE energy= -0.3181487041 + DE(Corr)= -0.31775802 E(CORR)= -107.29871977 Delta= 3.34D-03 + NORM(A)= 0.10304249D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.6704947D-03 conv= 1.00D-05. - RLE energy= -0.2905953520 - DE(Corr)= -0.29059682 E(CORR)= -107.27071720 Delta=-4.53D-04 - NORM(A)= 0.10295614D+01 + Norm of the A-vectors is 1.7633059D-03 conv= 1.00D-05. + RLE energy= -0.3181370742 + DE(Corr)= -0.31813858 E(CORR)= -107.29910034 Delta=-3.81D-04 + NORM(A)= 0.10304489D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 6.6787329D-04 conv= 1.00D-05. - RLE energy= -0.2905990332 - DE(Corr)= -0.29060206 E(CORR)= -107.27072245 Delta=-5.25D-06 - NORM(A)= 0.10295673D+01 + Norm of the A-vectors is 6.7277655D-04 conv= 1.00D-05. + RLE energy= -0.3181407435 + DE(Corr)= -0.31814371 E(CORR)= -107.29910546 Delta=-5.12D-06 + NORM(A)= 0.10304550D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 2.8693837D-04 conv= 1.00D-05. - RLE energy= -0.2905986192 - DE(Corr)= -0.29059766 E(CORR)= -107.27071805 Delta= 4.40D-06 - NORM(A)= 0.10295705D+01 + Norm of the A-vectors is 3.0309423D-04 conv= 1.00D-05. + RLE energy= -0.3181404423 + DE(Corr)= -0.31813937 E(CORR)= -107.29910112 Delta= 4.34D-06 + NORM(A)= 0.10304580D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.6361119D-04 conv= 1.00D-05. - RLE energy= -0.2905980530 - DE(Corr)= -0.29059921 E(CORR)= -107.27071959 Delta=-1.54D-06 - NORM(A)= 0.10295697D+01 + Norm of the A-vectors is 1.7568835D-04 conv= 1.00D-05. + RLE energy= -0.3181396639 + DE(Corr)= -0.31814099 E(CORR)= -107.29910274 Delta=-1.62D-06 + NORM(A)= 0.10304571D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 4.1320046D-05 conv= 1.00D-05. - RLE energy= -0.2905986131 - DE(Corr)= -0.29059858 E(CORR)= -107.27071896 Delta= 6.30D-07 - NORM(A)= 0.10295691D+01 + Norm of the A-vectors is 4.5023390D-05 conv= 1.00D-05. + RLE energy= -0.3181403496 + DE(Corr)= -0.31814031 E(CORR)= -107.29910206 Delta= 6.80D-07 + NORM(A)= 0.10304564D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 2.4128895D-05 conv= 1.00D-05. - RLE energy= -0.2905983166 - DE(Corr)= -0.29059834 E(CORR)= -107.27071872 Delta= 2.41D-07 - NORM(A)= 0.10295691D+01 + Norm of the A-vectors is 2.7310939D-05 conv= 1.00D-05. + RLE energy= -0.3181400104 + DE(Corr)= -0.31814003 E(CORR)= -107.29910178 Delta= 2.82D-07 + NORM(A)= 0.10304564D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 1.3253235D-05 conv= 1.00D-05. - RLE energy= -0.2905983838 - DE(Corr)= -0.29059845 E(CORR)= -107.27071883 Delta=-1.17D-07 - NORM(A)= 0.10295690D+01 + Norm of the A-vectors is 1.4945851D-05 conv= 1.00D-05. + RLE energy= -0.3181400927 + DE(Corr)= -0.31814017 E(CORR)= -107.29910193 Delta=-1.47D-07 + NORM(A)= 0.10304563D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. - Norm of the A-vectors is 5.3759421D-06 conv= 1.00D-05. - RLE energy= -0.2905984105 - DE(Corr)= -0.29059840 E(CORR)= -107.27071878 Delta= 5.40D-08 - NORM(A)= 0.10295690D+01 - CI/CC converged in 14 iterations to DelEn= 5.40D-08 Conv= 1.00D-07 ErrA1= 5.38D-06 Conv= 1.00D-05 - Largest amplitude= 2.95D-02 - Time for triples= 2968.80 seconds. - T4(CCSD)= -0.85208802D-02 - T5(CCSD)= 0.77243933D-03 - CCSD(T)= -0.10727846722D+03 + Norm of the A-vectors is 6.0316463D-06 conv= 1.00D-05. + RLE energy= -0.3181401289 + DE(Corr)= -0.31814012 E(CORR)= -107.29910187 Delta= 5.76D-08 + NORM(A)= 0.10304563D+01 + CI/CC converged in 14 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05 + Largest amplitude= 2.96D-02 + Time for triples= 104.45 seconds. + T4(CCSD)= -0.86566594D-02 + T5(CCSD)= 0.79400339D-03 + CCSD(T)= -0.10730696453D+03 Discarding MO integrals. - Leave Link 913 at Mon Apr 1 16:58:27 2019, MaxMem= 13421772800 cpu: 3339.0 + Leave Link 913 at Tue Apr 9 11:56:56 2019, MaxMem= 33554432 cpu: 111.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -615,2157 +719,3120 @@ Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) - (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) - (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) - (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) - (PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) - (PI) (SG) + (DLTA) (DLTA) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 1-SG. - Alpha occ. eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381 - Alpha occ. eigenvalues -- -0.47381 - Alpha virt. eigenvalues -- -0.00355 0.03854 0.03854 0.06441 0.13426 - Alpha virt. eigenvalues -- 0.13858 0.13858 0.20224 0.22828 0.22828 - Alpha virt. eigenvalues -- 0.27905 0.27905 0.34234 0.47123 0.47123 - Alpha virt. eigenvalues -- 0.55417 0.71897 0.71897 0.72152 0.72152 - Alpha virt. eigenvalues -- 0.75430 0.75430 0.75546 0.77165 0.77165 - Alpha virt. eigenvalues -- 0.92614 0.92614 0.93537 1.32015 1.32015 - Alpha virt. eigenvalues -- 1.40000 2.07113 2.24579 2.51852 2.51852 - Alpha virt. eigenvalues -- 2.74456 2.74456 3.54452 5.41273 5.41273 - Alpha virt. eigenvalues -- 5.48162 7.54801 7.54801 7.55860 7.55860 - Alpha virt. eigenvalues -- 7.55945 7.55945 7.57086 9.09271 9.09271 - Alpha virt. eigenvalues -- 9.17569 9.24644 9.24644 11.56588 + Alpha occ. eigenvalues -- -26.11170 -2.43509 -1.37742 -0.49826 -0.47400 + Alpha occ. eigenvalues -- -0.47400 + Alpha virt. eigenvalues -- -0.00341 0.03855 0.03855 0.06437 0.13023 + Alpha virt. eigenvalues -- 0.13805 0.13805 0.20095 0.22836 0.22836 + Alpha virt. eigenvalues -- 0.27901 0.27901 0.33667 0.45814 0.45814 + Alpha virt. eigenvalues -- 0.54360 0.71931 0.71931 0.72188 0.72188 + Alpha virt. eigenvalues -- 0.75437 0.75451 0.75451 0.77180 0.77180 + Alpha virt. eigenvalues -- 0.80304 0.92582 0.92582 1.22407 1.31919 + Alpha virt. eigenvalues -- 1.31919 1.39808 2.11485 2.51834 2.51834 + Alpha virt. eigenvalues -- 2.73249 2.73249 2.99020 3.51678 3.51678 + Alpha virt. eigenvalues -- 3.58699 4.16350 5.41343 5.41343 5.53190 + Alpha virt. eigenvalues -- 7.54863 7.54863 7.55843 7.55843 7.55930 + Alpha virt. eigenvalues -- 7.55930 7.57077 9.09250 9.09250 9.20158 + Alpha virt. eigenvalues -- 9.25876 9.25876 11.97268 14.89759 14.89759 + Alpha virt. eigenvalues -- 14.90325 14.90325 14.96287 15.99471 18.29092 + Alpha virt. eigenvalues -- 18.29092 18.65276 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O - Eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381 - 1 1 Li 1S 0.00006 0.75730 -0.05331 0.07675 0.00000 - 2 2S 0.00019 -0.28224 0.03001 -0.06621 0.00000 - 3 3S -0.00122 -0.01071 0.04172 -0.13315 0.00000 - 4 4S 0.00031 0.00396 -0.00600 0.06146 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.06291 - 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 5PZ -0.00083 -0.02587 0.04025 -0.13596 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 0.05245 - 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 6PZ -0.00044 0.00528 0.00841 0.04022 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00251 - 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 7PZ 0.00016 -0.00171 0.00015 0.00091 0.00000 - 14 8D 0 -0.00036 -0.01196 0.01714 -0.04502 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02254 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 -0.00023 0.00193 0.00462 0.03598 0.00000 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03701 - 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 -0.00008 -0.00496 0.00874 -0.01358 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01460 - 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 2 F 1S 0.97661 -0.00643 -0.22148 -0.01503 0.00000 - 32 2S -0.00828 0.00914 0.53699 0.03466 0.00000 - 33 3S 0.04357 0.00345 0.15945 0.01400 0.00000 - 34 4S 0.00459 0.03243 0.35884 0.08864 0.00000 - 35 5PX 0.00000 0.00000 0.00000 0.00000 0.36154 - 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 37 5PZ -0.00037 -0.00528 -0.01034 0.36459 0.00000 - 38 6PX 0.00000 0.00000 0.00000 0.00000 0.44600 - 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 40 6PZ 0.00024 -0.00793 -0.01905 0.44944 0.00000 - 41 7PX 0.00000 0.00000 0.00000 0.00000 0.35300 - 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 43 7PZ -0.00072 -0.01216 -0.00897 0.34481 0.00000 - 44 8D 0 -0.00001 0.00031 -0.00018 -0.00048 0.00000 - 45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00090 - 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 49 9D 0 0.00012 0.00214 0.00649 -0.01558 0.00000 - 50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01157 - 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 54 10F 0 -0.00001 -0.00041 -0.00072 0.00161 0.00000 - 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00131 - 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -26.11170 -2.43509 -1.37742 -0.49826 -0.47400 + 1 1 Li 1S 0.00016 0.75802 -0.05286 0.07779 0.00000 + 2 2S 0.00255 -0.28048 -0.00550 0.03954 0.00000 + 3 3S -0.00140 -0.00293 0.03278 -0.10032 0.00000 + 4 4S 0.00035 0.00114 -0.00232 0.04708 0.00000 + 5 5S 0.00020 -0.00148 -0.00754 0.02022 0.00000 + 6 6S 0.00198 0.00267 -0.02676 0.07883 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.06199 + 9 7PZ -0.00130 -0.01652 0.03609 -0.11945 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.05288 + 12 8PZ -0.00037 0.00362 0.00860 0.03851 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.00274 + 15 9PZ 0.00014 -0.00116 -0.00003 0.00169 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00020 + 18 10PZ -0.00001 0.00011 0.00012 -0.00005 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00063 + 21 11PZ 0.00015 -0.00433 0.00284 -0.00823 0.00000 + 22 12D 0 -0.00064 -0.00676 0.01492 -0.03596 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.02229 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00016 0.00104 0.00424 0.03618 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03696 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00001 -0.00013 0.00045 -0.00097 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00041 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 -0.00017 -0.00284 0.00721 -0.00825 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.01441 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 2 F 1S 0.97657 -0.00612 -0.22158 -0.01461 0.00000 + 45 2S -0.00844 0.01128 0.53628 0.03722 0.00000 + 46 3S 0.04359 0.00350 0.15942 0.01417 0.00000 + 47 4S 0.00521 0.02135 0.36436 0.06775 0.00000 + 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.36161 + 50 5PZ -0.00036 -0.00539 -0.01023 0.36428 0.00000 + 51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6PY 0.00000 0.00000 0.00000 0.00000 0.44601 + 53 6PZ 0.00023 -0.00778 -0.01943 0.45011 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28 10F-2 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 - 31 2 F 1S 1.96291 0.98145 0.98145 0.00000 - 32 2S 1.04099 0.52049 0.52049 0.00000 - 33 3S 0.25804 0.12902 0.12902 0.00000 - 34 4S 0.66138 0.33069 0.33069 0.00000 - 35 5PX 0.50917 0.25459 0.25459 0.00000 - 36 5PY 0.50917 0.25459 0.25459 0.00000 - 37 5PZ 0.51950 0.25975 0.25975 0.00000 - 38 6PX 0.81848 0.40924 0.40924 0.00000 - 39 6PY 0.81848 0.40924 0.40924 0.00000 - 40 6PZ 0.83466 0.41733 0.41733 0.00000 - 41 7PX 0.55633 0.27816 0.27816 0.00000 - 42 7PY 0.55633 0.27816 0.27816 0.00000 - 43 7PZ 0.52673 0.26337 0.26337 0.00000 - 44 8D 0 0.00001 0.00001 0.00001 0.00000 - 45 8D+1 0.00002 0.00001 0.00001 0.00000 - 46 8D-1 0.00002 0.00001 0.00001 0.00000 - 47 8D+2 0.00000 0.00000 0.00000 0.00000 - 48 8D-2 0.00000 0.00000 0.00000 0.00000 - 49 9D 0 0.00092 0.00046 0.00046 0.00000 - 50 9D+1 0.00064 0.00032 0.00032 0.00000 - 51 9D-1 0.00064 0.00032 0.00032 0.00000 - 52 9D+2 0.00000 0.00000 0.00000 0.00000 - 53 9D-2 0.00000 0.00000 0.00000 0.00000 - 54 10F 0 0.00001 0.00001 0.00001 0.00000 - 55 10F+1 0.00001 0.00000 0.00000 0.00000 - 56 10F-1 0.00001 0.00000 0.00000 0.00000 - 57 10F+2 0.00000 0.00000 0.00000 0.00000 - 58 10F-2 0.00000 0.00000 0.00000 0.00000 - 59 10F+3 0.00000 0.00000 0.00000 0.00000 - 60 10F-3 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 1.50200 0.75100 0.75100 0.00000 + 2 2S 0.50567 0.25284 0.25284 0.00000 + 3 3S 0.04511 0.02256 0.02256 0.00000 + 4 4S -0.00436 -0.00218 -0.00218 0.00000 + 5 5S -0.00047 -0.00024 -0.00024 0.00000 + 6 6S -0.00789 -0.00395 -0.00395 0.00000 + 7 7PX 0.03543 0.01771 0.01771 0.00000 + 8 7PY 0.03543 0.01771 0.01771 0.00000 + 9 7PZ 0.09861 0.04930 0.04930 0.00000 + 10 8PX 0.02723 0.01362 0.01362 0.00000 + 11 8PY 0.02723 0.01362 0.01362 0.00000 + 12 8PZ 0.00898 0.00449 0.00449 0.00000 + 13 9PX -0.00072 -0.00036 -0.00036 0.00000 + 14 9PY -0.00072 -0.00036 -0.00036 0.00000 + 15 9PZ 0.00022 0.00011 0.00011 0.00000 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0.01148 0.00574 0.00574 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 2 F 1S 1.96285 0.98142 0.98142 0.00000 + 45 2S 1.04000 0.52000 0.52000 0.00000 + 46 3S 0.25803 0.12902 0.12902 0.00000 + 47 4S 0.66768 0.33384 0.33384 0.00000 + 48 5PX 0.50932 0.25466 0.25466 0.00000 + 49 5PY 0.50932 0.25466 0.25466 0.00000 + 50 5PZ 0.51893 0.25947 0.25947 0.00000 + 51 6PX 0.81855 0.40928 0.40928 0.00000 + 52 6PY 0.81855 0.40928 0.40928 0.00000 + 53 6PZ 0.83580 0.41790 0.41790 0.00000 + 54 7PX 0.55685 0.27842 0.27842 0.00000 + 55 7PY 0.55685 0.27842 0.27842 0.00000 + 56 7PZ 0.53176 0.26588 0.26588 0.00000 + 57 8D 0 0.00001 0.00001 0.00001 0.00000 + 58 8D+1 0.00002 0.00001 0.00001 0.00000 + 59 8D-1 0.00002 0.00001 0.00001 0.00000 + 60 8D+2 0.00000 0.00000 0.00000 0.00000 + 61 8D-2 0.00000 0.00000 0.00000 0.00000 + 62 9D 0 0.00088 0.00044 0.00044 0.00000 + 63 9D+1 0.00063 0.00032 0.00032 0.00000 + 64 9D-1 0.00063 0.00032 0.00032 0.00000 + 65 9D+2 0.00000 0.00000 0.00000 0.00000 + 66 9D-2 0.00000 0.00000 0.00000 0.00000 + 67 10F 0 0.00001 0.00001 0.00001 0.00000 + 68 10F+1 0.00001 0.00000 0.00000 0.00000 + 69 10F-1 0.00001 0.00000 0.00000 0.00000 + 70 10F+2 0.00000 0.00000 0.00000 0.00000 + 71 10F-2 0.00000 0.00000 0.00000 0.00000 + 72 10F+3 0.00000 0.00000 0.00000 0.00000 + 73 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Li 2.107430 0.318143 - 2 F 0.318143 9.256284 + 1 Li 2.105915 0.307366 + 2 F 0.307366 9.279353 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 - 1 Li 0.574427 0.000000 - 2 F -0.574427 0.000000 + 1 Li 0.586719 0.000000 + 2 F -0.586719 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 - 1 Li 0.574427 0.000000 - 2 F -0.574427 0.000000 - Electronic spatial extent (au): = 30.5887 + 1 Li 0.586719 0.000000 + 2 F -0.586719 0.000000 + Electronic spatial extent (au): = 30.5639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -6.4180 Tot= 6.4180 + X= 0.0000 Y= 0.0000 Z= -6.4035 Tot= 6.4035 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -7.0677 YY= -7.0677 ZZ= -0.5857 + XX= -7.0490 YY= -7.0490 ZZ= -0.5898 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -2.1607 YY= -2.1607 ZZ= 4.3213 + XX= -2.1531 YY= -2.1531 ZZ= 4.3061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4339 XYY= 0.0000 - XXY= 0.0000 XXZ= -1.5392 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -1.5392 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4352 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.5502 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5502 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -6.2669 YYYY= -6.2669 ZZZZ= -4.9120 XXXY= 0.0000 + XXXX= -6.1378 YYYY= -6.1378 ZZZZ= -4.7469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -2.0890 XXZZ= -3.2525 YYZZ= -3.2525 + ZZZY= 0.0000 XXYY= -2.0459 XXZZ= -3.2001 YYZZ= -3.2001 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02 - Symmetry A1 KE= 9.545210827914D+01 - Symmetry A2 KE= 5.227911633068D-52 - Symmetry B1 KE= 5.746548092711D+00 - Symmetry B2 KE= 5.746548092711D+00 + N-N= 9.137774610674D+00 E-N=-2.764431615908D+02 KE= 1.069466249427D+02 + Symmetry A1 KE= 9.545050887456D+01 + Symmetry A2 KE= 6.280992008110D-52 + Symmetry B1 KE= 5.748058034062D+00 + Symmetry B2 KE= 5.748058034063D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -26.111379 37.242613 - 2 O -2.437115 3.589447 - 3 O -1.377205 3.887085 - 4 O -0.497821 3.006909 - 5 O -0.473811 2.873274 - 6 O -0.473811 2.873274 - 7 V -0.003554 0.091547 - 8 V 0.038543 0.071105 - 9 V 0.038543 0.071105 - 10 V 0.064408 0.091144 - 11 V 0.134261 0.270435 - 12 V 0.138576 0.246484 - 13 V 0.138576 0.246484 - 14 V 0.202244 0.367163 - 15 V 0.228277 0.257305 - 16 V 0.228277 0.257305 - 17 V 0.279045 0.468755 - 18 V 0.279045 0.468755 - 19 V 0.342341 0.601629 - 20 V 0.471226 0.804984 - 21 V 0.471226 0.804984 - 22 V 0.554173 1.051560 - 23 V 0.718970 0.841593 - 24 V 0.718970 0.841593 - 25 V 0.721516 0.845217 - 26 V 0.721516 0.845217 - 27 V 0.754296 0.823055 - 28 V 0.754296 0.823055 - 29 V 0.755463 0.969255 - 30 V 0.771652 0.836678 - 31 V 0.771652 0.836678 - 32 V 0.926140 1.286413 - 33 V 0.926140 1.286413 - 34 V 0.935374 1.668033 - 35 V 1.320151 2.478115 - 36 V 1.320151 2.478115 - 37 V 1.399997 2.843898 - 38 V 2.071129 4.438522 - 39 V 2.245794 3.884818 - 40 V 2.518521 3.094221 - 41 V 2.518521 3.094221 - 42 V 2.744560 3.422792 - 43 V 2.744560 3.422792 - 44 V 3.544524 7.129724 - 45 V 5.412729 12.155789 - 46 V 5.412729 12.155789 - 47 V 5.481615 12.246805 - 48 V 7.548010 8.639334 - 49 V 7.548010 8.639334 - 50 V 7.558599 8.628815 - 51 V 7.558599 8.628815 - 52 V 7.559450 8.640887 - 53 V 7.559450 8.640887 - 54 V 7.570863 8.715949 - 55 V 9.092708 12.493117 - 56 V 9.092708 12.493117 - 57 V 9.175694 12.994751 - 58 V 9.246435 12.646157 - 59 V 9.246435 12.646157 - 60 V 11.565880 34.940785 - Total kinetic energy from orbitals= 1.069452044646D+02 + 1 O -26.111696 37.241870 + 2 O -2.435087 3.589334 + 3 O -1.377416 3.887493 + 4 O -0.498261 3.006558 + 5 O -0.474004 2.874029 + 6 O -0.474004 2.874029 + 7 V -0.003414 0.091020 + 8 V 0.038552 0.070749 + 9 V 0.038552 0.070749 + 10 V 0.064373 0.091222 + 11 V 0.130231 0.255585 + 12 V 0.138053 0.245747 + 13 V 0.138053 0.245747 + 14 V 0.200946 0.353551 + 15 V 0.228358 0.257284 + 16 V 0.228358 0.257284 + 17 V 0.279010 0.467615 + 18 V 0.279010 0.467615 + 19 V 0.336674 0.572750 + 20 V 0.458142 0.743872 + 21 V 0.458142 0.743872 + 22 V 0.543596 1.021175 + 23 V 0.719307 0.841762 + 24 V 0.719307 0.841762 + 25 V 0.721880 0.845330 + 26 V 0.721880 0.845330 + 27 V 0.754370 0.966323 + 28 V 0.754514 0.823055 + 29 V 0.754514 0.823055 + 30 V 0.771798 0.836753 + 31 V 0.771798 0.836753 + 32 V 0.803038 1.411945 + 33 V 0.925824 1.280198 + 34 V 0.925824 1.280198 + 35 V 1.224067 2.324853 + 36 V 1.319189 2.476428 + 37 V 1.319189 2.476428 + 38 V 1.398082 2.785328 + 39 V 2.114846 3.743303 + 40 V 2.518340 3.094222 + 41 V 2.518340 3.094222 + 42 V 2.732492 3.442126 + 43 V 2.732492 3.442126 + 44 V 2.990202 4.348977 + 45 V 3.516779 4.993939 + 46 V 3.516779 4.993939 + 47 V 3.586994 5.524792 + 48 V 4.163503 6.034804 + 49 V 5.413434 12.154687 + 50 V 5.413434 12.154687 + 51 V 5.531902 12.171388 + 52 V 7.548629 8.640376 + 53 V 7.548629 8.640376 + 54 V 7.558431 8.628815 + 55 V 7.558431 8.628815 + 56 V 7.559295 8.640880 + 57 V 7.559295 8.640880 + 58 V 7.570768 8.716040 + 59 V 9.092505 12.493101 + 60 V 9.092505 12.493101 + 61 V 9.201584 13.115238 + 62 V 9.258759 12.655641 + 63 V 9.258759 12.655641 + 64 V 11.972685 35.358346 + 65 V 14.897594 17.217066 + 66 V 14.897594 17.217066 + 67 V 14.903246 17.219411 + 68 V 14.903246 17.219411 + 69 V 14.962872 17.436736 + 70 V 15.994708 26.760548 + 71 V 18.290916 22.940790 + 72 V 18.290916 22.940790 + 73 V 18.652764 23.434608 + Total kinetic energy from orbitals= 1.069466249427D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 @@ -2802,18 +3869,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 5.0 + Leave Link 601 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\F1Li1\LOOS\01-Apr-2019\0\ - \#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1. - 56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107 - .2715067\MP3=-107.2664818\PUHF=-106.9801204\PMP2-0=-107.2715067\MP4SDQ - =-107.2722282\CCSD=-107.2707188\CCSD(T)=-107.2784672\RMSD=1.995e-09\PG - =C*V [C*(Li1F1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.5635956 + 5\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9809618\MP2=-107.297830 + 2\MP3=-107.2947646\PUHF=-106.9809618\PMP2-0=-107.2978302\MP4SDQ=-107.3 + 006392\CCSD=-107.2991019\CCSD(T)=-107.3069645\RMSD=1.734e-09\PG=C*V [C + *(Li1F1)]\\@ - GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH - THE MINUTES ARE KEPT AND THE HOURS ARE LOST. - Job cpu time: 0 days 0 hours 56 minutes 42.4 seconds. - File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Mon Apr 1 16:58:28 2019. + I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. + -- LINUS OF PEANUTS + Job cpu time: 0 days 0 hours 1 minutes 55.1 seconds. + File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:56:57 2019. diff --git a/G09/Mixed_core/Molecules/vtz/LiH.out b/G09/Mixed_core/Molecules/vtz/LiH.out index 51448c7..ef6cb0a 100644 --- a/G09/Mixed_core/Molecules/vtz/LiH.out +++ b/G09/Mixed_core/Molecules/vtz/LiH.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out + AtFile(1): Li.gbs + AtFile(1): H.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-667.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 668. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35934.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35935. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 19:42:25 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:56:57 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +118,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 AtZNuc= 3.0000000 1.0000000 - Leave Link 101 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +143,77 @@ 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 - Leave Link 202 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 + Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 + Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 + Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 + Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 + Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 + Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 + Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 + Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 + Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 + Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 + Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 + Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 + Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 + Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 + Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 + Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 + S 1 1.00 + Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 + Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 + Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 + P 1 1.00 + Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 3 1.00 + Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03 + Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02 + Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01 + S 1 1.00 + Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0570000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 3 primitive shells out of 36 were deleted. + Ernie: 3 primitive shells out of 41 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 0.5988000000D+04 0.1746665620D-03 @@ -168,43 +236,53 @@ 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 0.2832000000D-01 0.1000000000D+01 - Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051 + 0.1974000000D+01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.762754751051 + 0.6830000000D+00 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 - Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.762754751051 0.5578000000D-01 0.1000000000D+01 - Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.762754751051 0.2050000000D-01 0.1000000000D+01 - Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.762754751051 + 0.7320000000D+01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.762754751051 + 0.1875000000D+01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.762754751051 0.1874000000D+00 0.1000000000D+01 - Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.762754751051 0.8010000000D-01 0.1000000000D+01 - Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.762754751051 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.762754751051 + 0.4912000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.762754751051 0.1829000000D+00 0.1000000000D+01 - Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.288264253153 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 - Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.288264253153 0.3258000000D+00 0.1000000000D+01 - Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.288264253153 0.1027000000D+00 0.1000000000D+01 - Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.288264253153 0.1407000000D+01 0.1000000000D+01 - Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.288264253153 0.3880000000D+00 0.1000000000D+01 - Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.288264253153 + Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.288264253153 0.1057000000D+01 0.1000000000D+01 - There are 24 symmetry adapted cartesian basis functions of A1 symmetry. - There are 4 symmetry adapted cartesian basis functions of A2 symmetry. - There are 11 symmetry adapted cartesian basis functions of B1 symmetry. - There are 11 symmetry adapted cartesian basis functions of B2 symmetry. - There are 20 symmetry adapted basis functions of A1 symmetry. - There are 4 symmetry adapted basis functions of A2 symmetry. - There are 10 symmetry adapted basis functions of B1 symmetry. - There are 10 symmetry adapted basis functions of B2 symmetry. - 44 basis functions, 71 primitive gaussians, 50 cartesian basis functions + There are 31 symmetry adapted cartesian basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 14 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted basis functions of A2 symmetry. + There are 13 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 57 basis functions, 85 primitive gaussians, 64 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.9832780444 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -214,17 +292,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10 - NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 - Leave Link 302 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2 + NBasis= 57 RedAO= T EigKep= 2.24D-03 NBF= 26 5 13 13 + NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13 + Leave Link 302 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -235,24 +313,25 @@ 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= -8.04257136770622 + Harris En= -8.04349847185144 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) - (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) - (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.2 (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=2478411. - IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 - LenX= 33266649 LenY= 33263708 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3365589. + IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193 + LenX= 32801193 LenY= 32796656 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. @@ -260,128 +339,128 @@ 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -7.95923531428550 - DIIS: error= 2.65D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -7.95923531428550 IErMin= 1 ErrMin= 2.65D-02 - ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02 - IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01 + E= -7.95849869044133 + DIIS: error= 2.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95849869044133 IErMin= 1 ErrMin= 2.08D-02 + ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02 + IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.265 Goal= None Shift= 0.000 GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=3.11D-03 MaxDP=5.71D-02 OVMax= 1.23D-01 + RMSDP=2.63D-03 MaxDP=6.15D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: - E= -7.97175073669206 Delta-E= -0.012515422407 Rises=F Damp=T - DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -7.97175073669206 IErMin= 2 ErrMin= 1.45D-02 - ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 1.73D-02 - IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 - Coeff-Com: -0.113D+01 0.213D+01 + E= -7.97143068412023 Delta-E= -0.012931993679 Rises=F Damp=T + DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97143068412023 IErMin= 2 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-03 BMatP= 1.85D-02 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.963D+00 0.196D+01 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.92D-03 MaxDP=3.41D-02 DE=-1.25D-02 OVMax= 2.39D-02 + Coeff: -0.997D+00 0.200D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.78D-03 MaxDP=3.70D-02 DE=-1.29D-02 OVMax= 2.42D-02 Cycle 3 Pass 1 IDiag 1: - E= -7.98654117502140 Delta-E= -0.014790438329 Rises=F Damp=F - DIIS: error= 8.23D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -7.98654117502140 IErMin= 3 ErrMin= 8.23D-04 - ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.96D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 - Coeff-Com: 0.432D+00-0.820D+00 0.139D+01 + E= -7.98672961859568 Delta-E= -0.015298934475 Rises=F Damp=F + DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98672961859568 IErMin= 3 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 5.40D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.377D+00-0.711D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.429D+00-0.813D+00 0.138D+01 + Coeff: 0.372D+00-0.701D+00 0.133D+01 Gap= 0.299 Goal= None Shift= 0.000 - RMSDP=2.28D-04 MaxDP=3.11D-03 DE=-1.48D-02 OVMax= 1.15D-02 + RMSDP=1.93D-04 MaxDP=3.40D-03 DE=-1.53D-02 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: - E= -7.98663758547025 Delta-E= -0.000096410449 Rises=F Damp=F - DIIS: error= 2.25D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -7.98663758547025 IErMin= 4 ErrMin= 2.25D-04 - ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.46D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 - Coeff-Com: -0.198D+00 0.381D+00-0.871D+00 0.169D+01 + E= -7.98682156692803 Delta-E= -0.000091948332 Rises=F Damp=F + DIIS: error= 2.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98682156692803 IErMin= 4 ErrMin= 2.79D-04 + ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.63D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 + Coeff-Com: -0.147D+00 0.283D+00-0.766D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.197D+00 0.380D+00-0.869D+00 0.169D+01 + Coeff: -0.146D+00 0.282D+00-0.763D+00 0.163D+01 Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=9.00D-05 MaxDP=1.65D-03 DE=-9.64D-05 OVMax= 4.95D-03 + RMSDP=6.81D-05 MaxDP=1.51D-03 DE=-9.19D-05 OVMax= 4.95D-03 Cycle 5 Pass 1 IDiag 1: - E= -7.98664758621490 Delta-E= -0.000010000745 Rises=F Damp=F - DIIS: error= 4.89D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.98664758621490 IErMin= 5 ErrMin= 4.89D-05 - ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.07D-06 + E= -7.98683252329811 Delta-E= -0.000010956370 Rises=F Damp=F + DIIS: error= 4.28D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98683252329811 IErMin= 5 ErrMin= 4.28D-05 + ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01 - Coeff: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01 + Coeff-Com: 0.301D-01-0.588D-01 0.203D+00-0.528D+00 0.135D+01 + Coeff: 0.301D-01-0.588D-01 0.203D+00-0.528D+00 0.135D+01 Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=1.56D-05 MaxDP=2.68D-04 DE=-1.00D-05 OVMax= 4.78D-04 + RMSDP=1.23D-05 MaxDP=2.30D-04 DE=-1.10D-05 OVMax= 6.90D-04 Cycle 6 Pass 1 IDiag 1: - E= -7.98664774500582 Delta-E= -0.000000158791 Rises=F Damp=F - DIIS: error= 8.48D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -7.98664774500582 IErMin= 6 ErrMin= 8.48D-06 - ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.49D-08 + E= -7.98683278489231 Delta-E= -0.000000261594 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98683278489231 IErMin= 6 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01 - Coeff: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01 + Coeff-Com: -0.364D-02 0.721D-02-0.306D-01 0.670D-01-0.309D+00 0.127D+01 + Coeff: -0.364D-02 0.721D-02-0.306D-01 0.670D-01-0.309D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=3.74D-06 MaxDP=5.53D-05 DE=-1.59D-07 OVMax= 1.97D-04 + RMSDP=2.87D-06 MaxDP=5.60D-05 DE=-2.62D-07 OVMax= 1.83D-04 Cycle 7 Pass 1 IDiag 1: - E= -7.98664775718986 Delta-E= -0.000000012184 Rises=F Damp=F - DIIS: error= 8.82D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -7.98664775718986 IErMin= 7 ErrMin= 8.82D-07 - ErrMax= 8.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.19D-09 + E= -7.98683279629660 Delta-E= -0.000000011404 Rises=F Damp=F + DIIS: error= 4.96D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98683279629660 IErMin= 7 ErrMin= 4.96D-07 + ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00 + Coeff-Com: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00 Coeff-Com: 0.115D+01 - Coeff: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00 + Coeff: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00 Coeff: 0.115D+01 Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=4.32D-07 MaxDP=8.99D-06 DE=-1.22D-08 OVMax= 1.25D-05 + RMSDP=3.62D-07 MaxDP=1.09D-05 DE=-1.14D-08 OVMax= 9.79D-06 Cycle 8 Pass 1 IDiag 1: - E= -7.98664775727559 Delta-E= -0.000000000086 Rises=F Damp=F - DIIS: error= 7.99D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -7.98664775727559 IErMin= 8 ErrMin= 7.99D-08 - ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.23D-11 + E= -7.98683279636078 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 7.31D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98683279636078 IErMin= 8 ErrMin= 7.31D-08 + ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01 - Coeff-Com: -0.306D+00 0.127D+01 - Coeff: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01 - Coeff: -0.306D+00 0.127D+01 + Coeff-Com: -0.339D-05 0.843D-05-0.200D-03-0.280D-03-0.249D-02 0.366D-01 + Coeff-Com: -0.308D+00 0.127D+01 + Coeff: -0.339D-05 0.843D-05-0.200D-03-0.280D-03-0.249D-02 0.366D-01 + Coeff: -0.308D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=4.03D-08 MaxDP=4.94D-07 DE=-8.57D-11 OVMax= 1.21D-06 + RMSDP=3.44D-08 MaxDP=5.11D-07 DE=-6.42D-11 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: - E= -7.98664775727637 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 8.97D-09 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -7.98664775727637 IErMin= 9 ErrMin= 8.97D-09 - ErrMax= 8.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.30D-13 + E= -7.98683279636160 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.77D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98683279636160 IErMin= 9 ErrMin= 5.77D-09 + ErrMax= 5.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02 - Coeff-Com: 0.502D-01-0.272D+00 0.123D+01 - Coeff: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02 - Coeff: 0.502D-01-0.272D+00 0.123D+01 + Coeff-Com: -0.242D-06 0.316D-06 0.305D-04 0.756D-04 0.408D-03-0.682D-02 + Coeff-Com: 0.641D-01-0.328D+00 0.127D+01 + Coeff: -0.242D-06 0.316D-06 0.305D-04 0.756D-04 0.408D-03-0.682D-02 + Coeff: 0.641D-01-0.328D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 - RMSDP=5.33D-09 MaxDP=8.79D-08 DE=-7.80D-13 OVMax= 1.22D-07 + RMSDP=4.58D-09 MaxDP=9.58D-08 DE=-8.15D-13 OVMax= 1.31D-07 - SCF Done: E(ROHF) = -7.98664775728 A.U. after 9 cycles - NFock= 9 Conv=0.53D-08 -V/T= 2.0010 + SCF Done: E(ROHF) = -7.98683279636 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0006 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00 + KE= 7.982107287691D+00 PE=-2.042665908790D+01 EE= 3.474440959405D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 502 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -393,19 +472,25 @@ 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 - Range of M.O.s used for correlation: 1 44 - NBasis= 44 NAE= 2 NBE= 2 NFC= 0 NFV= 0 - NROrb= 44 NOA= 2 NOB= 2 NVA= 42 NVB= 42 - Singles contribution to E2= -0.7319218208D-16 - Leave Link 801 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 57 + NBasis= 57 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 57 NOA= 2 NOB= 2 NVA= 55 NVB= 55 + + **** Warning!!: The largest alpha MO coefficient is 0.12564651D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12564651D+02 + + Singles contribution to E2= -0.4680231467D-16 + Leave Link 801 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33295610 - LASXX= 21586 LTotXX= 21586 LenRXX= 21586 - LTotAB= 23910 MaxLAS= 112200 LenRXY= 112200 - NonZer= 121440 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 854682 + ModeAB= 2 MOrb= 2 LenV= 33268281 + LASXX= 47957 LTotXX= 47957 LenRXX= 47957 + LTotAB= 51894 MaxLAS= 237120 LenRXY= 237120 + NonZer= 251484 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1005973 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. @@ -414,11 +499,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 2 LenV= 33295610 - LASXX= 21586 LTotXX= 21586 LenRXX= 112200 - LTotAB= 21525 MaxLAS= 112200 LenRXY= 21525 - NonZer= 121440 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 854621 + ModeAB= 2 MOrb= 2 LenV= 33268281 + LASXX= 47957 LTotXX= 47957 LenRXX= 237120 + LTotAB= 47841 MaxLAS= 237120 LenRXY= 47841 + NonZer= 251484 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1005857 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. @@ -428,24 +513,24 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.3312733631D-04 E2= -0.1466488609D-03 - alpha-beta T2 = 0.1608019762D-01 E2= -0.3905365969D-01 - beta-beta T2 = 0.3312733631D-04 E2= -0.1466488609D-03 - ANorm= 0.1008040898D+01 - E2 = -0.3934695741D-01 EUMP2 = -0.80259947146864D+01 + alpha-alpha T2 = 0.5549726780D-04 E2= -0.3228596048D-03 + alpha-beta T2 = 0.1742603766D-01 E2= -0.6418392771D-01 + beta-beta T2 = 0.5549726780D-04 E2= -0.3228596048D-03 + ANorm= 0.1008730406D+01 + E2 = -0.6482964692D-01 EUMP2 = -0.80516624432807D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80259947147D+01 - Leave Link 804 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.5 + E(PUHF)= -0.79868327964D+01 E(PMP2)= -0.80516624433D+01 + Leave Link 804 at Tue Apr 9 11:57:00 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2435395. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3313708. 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -456,103 +541,103 @@ NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - MP4(R+Q)= 0.81297682D-02 + MP4(R+Q)= 0.10204860D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.9988574D-03 conv= 1.00D-05. - RLE energy= -0.0389104022 - E3= -0.76883151D-02 EROMP3= -0.80336830298D+01 - E4(SDQ)= -0.20747966D-02 ROMP4(SDQ)= -0.80357578264D+01 + Norm of the A-vectors is 3.4293948D-03 conv= 1.00D-05. + RLE energy= -0.0642890316 + E3= -0.96596985D-02 EROMP3= -0.80613221418D+01 + E4(SDQ)= -0.21631437D-02 ROMP4(SDQ)= -0.80634852855D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.38905504E-01 E(Corr)= -8.0255532616 - NORM(A)= 0.10077490D+01 + DE(Corr)= -0.64284486E-01 E(Corr)= -8.0511172819 + NORM(A)= 0.10084185D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 4.7543907D-02 conv= 1.00D-05. - RLE energy= -0.0397624104 - DE(Corr)= -0.46489630E-01 E(CORR)= -8.0331373877 Delta=-7.58D-03 - NORM(A)= 0.10082012D+01 + Norm of the A-vectors is 4.8590868D-02 conv= 1.00D-05. + RLE energy= -0.0652243288 + DE(Corr)= -0.73828881E-01 E(CORR)= -8.0606616772 Delta=-9.54D-03 + NORM(A)= 0.10088217D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 4.3938627D-02 conv= 1.00D-05. - RLE energy= -0.0420776463 - DE(Corr)= -0.46745634E-01 E(CORR)= -8.0333933911 Delta=-2.56D-04 - NORM(A)= 0.10096251D+01 + Norm of the A-vectors is 4.5343318D-02 conv= 1.00D-05. + RLE energy= -0.0681946543 + DE(Corr)= -0.74068324E-01 E(CORR)= -8.0609011208 Delta=-2.39D-04 + NORM(A)= 0.10103797D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.4172815D-02 conv= 1.00D-05. - RLE energy= -0.0505274172 - DE(Corr)= -0.47465471E-01 E(CORR)= -8.0341132285 Delta=-7.20D-04 - NORM(A)= 0.10163354D+01 + Norm of the A-vectors is 3.4585808D-02 conv= 1.00D-05. + RLE energy= -0.0854757010 + DE(Corr)= -0.74884797E-01 E(CORR)= -8.0617175931 Delta=-8.16D-04 + NORM(A)= 0.10234678D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.3329873D-03 conv= 1.00D-05. - RLE energy= -0.0495812665 - DE(Corr)= -0.50101871E-01 E(CORR)= -8.0367496282 Delta=-2.64D-03 - NORM(A)= 0.10156144D+01 + Norm of the A-vectors is 3.0121567D-02 conv= 1.00D-05. + RLE energy= -0.0771239368 + DE(Corr)= -0.79599655E-01 E(CORR)= -8.0664324516 Delta=-4.71D-03 + NORM(A)= 0.10164658D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.8536392D-03 conv= 1.00D-05. - RLE energy= -0.0499211070 - DE(Corr)= -0.49818165E-01 E(CORR)= -8.0364659222 Delta= 2.84D-04 - NORM(A)= 0.10159950D+01 + Norm of the A-vectors is 1.7084918D-03 conv= 1.00D-05. + RLE energy= -0.0774439691 + DE(Corr)= -0.77354976E-01 E(CORR)= -8.0641877725 Delta= 2.24D-03 + NORM(A)= 0.10168297D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.6564331D-04 conv= 1.00D-05. - RLE energy= -0.0499343136 - DE(Corr)= -0.49926835E-01 E(CORR)= -8.0365745921 Delta=-1.09D-04 - NORM(A)= 0.10160226D+01 + Norm of the A-vectors is 2.9584015D-04 conv= 1.00D-05. + RLE energy= -0.0774665067 + DE(Corr)= -0.77451951E-01 E(CORR)= -8.0642847474 Delta=-9.70D-05 + NORM(A)= 0.10168765D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 1.0131445D-04 conv= 1.00D-05. - RLE energy= -0.0499302000 - DE(Corr)= -0.49931970E-01 E(CORR)= -8.0365797277 Delta=-5.14D-06 - NORM(A)= 0.10160181D+01 + Norm of the A-vectors is 1.1920008D-04 conv= 1.00D-05. + RLE energy= -0.0774552806 + DE(Corr)= -0.77460597E-01 E(CORR)= -8.0642933931 Delta=-8.65D-06 + NORM(A)= 0.10168614D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 3.6681853D-05 conv= 1.00D-05. - RLE energy= -0.0499304854 - DE(Corr)= -0.49930268E-01 E(CORR)= -8.0365780255 Delta= 1.70D-06 - NORM(A)= 0.10160183D+01 + Norm of the A-vectors is 4.0999893D-05 conv= 1.00D-05. + RLE energy= -0.0774569280 + DE(Corr)= -0.77456322E-01 E(CORR)= -8.0642891186 Delta= 4.27D-06 + NORM(A)= 0.10168637D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 8.3921536D-06 conv= 1.00D-05. - RLE energy= -0.0499304050 - DE(Corr)= -0.49930463E-01 E(CORR)= -8.0365782207 Delta=-1.95D-07 - NORM(A)= 0.10160182D+01 + Norm of the A-vectors is 1.0366922D-05 conv= 1.00D-05. + RLE energy= -0.0774568773 + DE(Corr)= -0.77456974E-01 E(CORR)= -8.0642897703 Delta=-6.52D-07 + NORM(A)= 0.10168635D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. - Norm of the A-vectors is 2.7364094D-06 conv= 1.00D-05. - RLE energy= -0.0499304062 - DE(Corr)= -0.49930406E-01 E(CORR)= -8.0365781630 Delta= 5.76D-08 - NORM(A)= 0.10160181D+01 - CI/CC converged in 11 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 2.74D-06 Conv= 1.00D-05 - Largest amplitude= 4.45D-02 - Time for triples= 1.89 seconds. - T4(CCSD)= -0.69766748D-04 - T5(CCSD)= 0.67987381D-06 - CCSD(T)= -0.80366472499D+01 + Norm of the A-vectors is 3.3711644D-06 conv= 1.00D-05. + RLE energy= -0.0774569196 + DE(Corr)= -0.77456898E-01 E(CORR)= -8.0642896947 Delta= 7.56D-08 + NORM(A)= 0.10168635D+01 + CI/CC converged in 11 iterations to DelEn= 7.56D-08 Conv= 1.00D-07 ErrA1= 3.37D-06 Conv= 1.00D-05 + Largest amplitude= 4.40D-02 + Time for triples= 2.11 seconds. + T4(CCSD)= -0.11245185D-03 + T5(CCSD)= 0.16140678D-05 + CCSD(T)= -0.80644005325D+01 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 19:42:46 2019, MaxMem= 33554432 cpu: 2.9 + Leave Link 913 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -567,1254 +652,2004 @@ Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) - (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) - (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) The electronic state is 1-SG. - Alpha occ. eigenvalues -- -2.44829 -0.30026 - Alpha virt. eigenvalues -- -0.00041 0.03487 0.03487 0.07525 0.12877 - Alpha virt. eigenvalues -- 0.12877 0.13158 0.19663 0.22839 0.22839 - Alpha virt. eigenvalues -- 0.23352 0.23352 0.31555 0.46740 0.46740 - Alpha virt. eigenvalues -- 0.46899 0.57123 0.71976 0.71976 0.72064 - Alpha virt. eigenvalues -- 0.72064 0.75328 0.75328 0.75416 0.75416 - Alpha virt. eigenvalues -- 0.77729 0.77729 0.80912 1.05595 1.31862 - Alpha virt. eigenvalues -- 1.31862 1.44793 2.65285 3.10192 3.68797 - Alpha virt. eigenvalues -- 3.68797 3.75674 3.75674 3.82279 4.36250 - Alpha virt. eigenvalues -- 4.36250 4.59526 + Alpha occ. eigenvalues -- -2.44743 -0.30041 + Alpha virt. eigenvalues -- -0.00036 0.03484 0.03484 0.07519 0.12819 + Alpha virt. eigenvalues -- 0.12819 0.12855 0.19609 0.22837 0.22837 + Alpha virt. eigenvalues -- 0.23353 0.23353 0.31172 0.45331 0.45331 + Alpha virt. eigenvalues -- 0.46349 0.56837 0.71991 0.71991 0.72081 + Alpha virt. eigenvalues -- 0.72081 0.75333 0.75333 0.75416 0.75416 + Alpha virt. eigenvalues -- 0.77728 0.77728 0.80284 0.93899 1.07281 + Alpha virt. eigenvalues -- 1.31858 1.31858 1.60457 3.03561 3.42762 + Alpha virt. eigenvalues -- 3.42762 3.60563 3.68796 3.68796 3.76145 + Alpha virt. eigenvalues -- 3.79147 3.79147 4.17538 4.37686 4.37686 + Alpha virt. eigenvalues -- 4.67235 14.88309 14.88309 14.88839 14.88839 + Alpha virt. eigenvalues -- 14.90465 15.87941 18.26579 18.26579 18.59040 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V - Eigenvalues -- -2.44829 -0.30026 -0.00041 0.03487 0.03487 - 1 1 Li 1S 0.75877 -0.08429 -0.04702 0.00000 0.00000 - 2 2S -0.28421 0.09976 0.05138 0.00000 0.00000 - 3 3S -0.01327 0.27436 -0.06446 0.00000 0.00000 - 4 4S -0.00034 0.09226 0.89259 0.00000 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 0.09595 - 6 5PY 0.00000 0.00000 0.00000 0.09595 0.00000 - 7 5PZ 0.02182 -0.14941 0.09707 0.00000 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11436 - 9 6PY 0.00000 0.00000 0.00000 -0.11436 0.00000 - 10 6PZ 0.00356 -0.10046 0.07062 0.00000 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 1.05056 - 12 7PY 0.00000 0.00000 0.00000 1.05056 0.00000 - 13 7PZ 0.00067 -0.01731 0.49656 0.00000 0.00000 - 14 8D 0 -0.00971 0.02654 -0.02151 0.00000 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01833 - 16 8D-1 0.00000 0.00000 0.00000 -0.01833 0.00000 - 17 8D+2 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0.00000 - 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01233 - 38 5PY 0.00000 0.00000 0.00000 0.01233 0.00000 - 39 5PZ 0.00910 0.01016 0.00931 0.00000 0.00000 - 40 6D 0 0.00052 0.00247 0.00041 0.00000 0.00000 - 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00029 - 42 6D-1 0.00000 0.00000 0.00000 -0.00029 0.00000 - 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -2.44743 -0.30041 -0.00036 0.03484 0.03484 + 1 1 Li 1S 0.75939 -0.08618 -0.05071 0.00000 0.00000 + 2 2S -0.28499 0.03335 -0.05050 0.00000 0.00000 + 3 3S -0.00425 0.25255 -0.09486 0.00000 0.00000 + 4 4S -0.00082 0.09637 0.90357 0.00000 0.00000 + 5 5S -0.00121 -0.01045 -0.01329 0.00000 0.00000 + 6 6S -0.00060 -0.05047 -0.07917 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.09958 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.09958 + 9 7PZ 0.01382 -0.14533 0.09781 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.12014 0.00000 + 11 8PY 0.00000 0.00000 0.00000 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5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 5PY 0.00000 + 52 5PZ 0.00000 0.00032 + 53 6D 0 0.00000 0.00000 0.00001 + 54 6D+1 0.00000 0.00000 0.00000 0.00000 + 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 + 56 6D+2 0.00000 + 57 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin - 1 1 Li 1S 1.50159 0.75079 0.75079 0.00000 - 2 2S 0.48206 0.24103 0.24103 0.00000 - 3 3S 0.32712 0.16356 0.16356 0.00000 - 4 4S 0.10523 0.05262 0.05262 0.00000 - 5 5PX 0.00000 0.00000 0.00000 0.00000 - 6 5PY 0.00000 0.00000 0.00000 0.00000 - 7 5PZ 0.16231 0.08116 0.08116 0.00000 - 8 6PX 0.00000 0.00000 0.00000 0.00000 - 9 6PY 0.00000 0.00000 0.00000 0.00000 - 10 6PZ 0.11161 0.05581 0.05581 0.00000 - 11 7PX 0.00000 0.00000 0.00000 0.00000 - 12 7PY 0.00000 0.00000 0.00000 0.00000 - 13 7PZ 0.01122 0.00561 0.00561 0.00000 - 14 8D 0 0.01710 0.00855 0.00855 0.00000 - 15 8D+1 0.00000 0.00000 0.00000 0.00000 - 16 8D-1 0.00000 0.00000 0.00000 0.00000 - 17 8D+2 0.00000 0.00000 0.00000 0.00000 - 18 8D-2 0.00000 0.00000 0.00000 0.00000 - 19 9D 0 0.01433 0.00717 0.00717 0.00000 - 20 9D+1 0.00000 0.00000 0.00000 0.00000 - 21 9D-1 0.00000 0.00000 0.00000 0.00000 - 22 9D+2 0.00000 0.00000 0.00000 0.00000 - 23 9D-2 0.00000 0.00000 0.00000 0.00000 - 24 10F 0 0.00473 0.00237 0.00237 0.00000 - 25 10F+1 0.00000 0.00000 0.00000 0.00000 - 26 10F-1 0.00000 0.00000 0.00000 0.00000 - 27 10F+2 0.00000 0.00000 0.00000 0.00000 - 28 10F-2 0.00000 0.00000 0.00000 0.00000 - 29 10F+3 0.00000 0.00000 0.00000 0.00000 - 30 10F-3 0.00000 0.00000 0.00000 0.00000 - 31 2 H 1S 0.20440 0.10220 0.10220 0.00000 - 32 2S 0.51984 0.25992 0.25992 0.00000 - 33 3S 0.53369 0.26685 0.26685 0.00000 - 34 4PX 0.00000 0.00000 0.00000 0.00000 - 35 4PY 0.00000 0.00000 0.00000 0.00000 - 36 4PZ 0.00024 0.00012 0.00012 0.00000 - 37 5PX 0.00000 0.00000 0.00000 0.00000 - 38 5PY 0.00000 0.00000 0.00000 0.00000 - 39 5PZ 0.00444 0.00222 0.00222 0.00000 - 40 6D 0 0.00007 0.00003 0.00003 0.00000 - 41 6D+1 0.00000 0.00000 0.00000 0.00000 - 42 6D-1 0.00000 0.00000 0.00000 0.00000 - 43 6D+2 0.00000 0.00000 0.00000 0.00000 - 44 6D-2 0.00000 0.00000 0.00000 0.00000 + 1 1 Li 1S 1.50301 0.75151 0.75151 0.00000 + 2 2S 0.49828 0.24914 0.24914 0.00000 + 3 3S 0.30600 0.15300 0.15300 0.00000 + 4 4S 0.10976 0.05488 0.05488 0.00000 + 5 5S -0.00140 -0.00070 -0.00070 0.00000 + 6 6S -0.01046 -0.00523 -0.00523 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.15782 0.07891 0.07891 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.10136 0.05068 0.05068 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.01211 0.00605 0.00605 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00002 0.00001 0.00001 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00038 0.00019 0.00019 0.00000 + 22 12D 0 0.01608 0.00804 0.00804 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.01115 0.00558 0.00558 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00383 0.00191 0.00191 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 2 H 1S 0.20436 0.10218 0.10218 0.00000 + 45 2S 0.52450 0.26225 0.26225 0.00000 + 46 3S 0.55940 0.27970 0.27970 0.00000 + 47 4PX 0.00000 0.00000 0.00000 0.00000 + 48 4PY 0.00000 0.00000 0.00000 0.00000 + 49 4PZ 0.00025 0.00013 0.00013 0.00000 + 50 5PX 0.00000 0.00000 0.00000 0.00000 + 51 5PY 0.00000 0.00000 0.00000 0.00000 + 52 5PZ 0.00351 0.00175 0.00175 0.00000 + 53 6D 0 0.00004 0.00002 0.00002 0.00000 + 54 6D+1 0.00000 0.00000 0.00000 0.00000 + 55 6D-1 0.00000 0.00000 0.00000 0.00000 + 56 6D+2 0.00000 0.00000 0.00000 0.00000 + 57 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Li 2.324057 0.413252 - 2 H 0.413252 0.849440 + 1 Li 2.307023 0.400923 + 2 H 0.400923 0.891130 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 - 1 Li 0.262692 0.000000 - 2 H -0.262692 0.000000 + 1 Li 0.292053 0.000000 + 2 H -0.292053 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 0.000000 - Electronic spatial extent (au): = 20.3109 + Electronic spatial extent (au): = 20.3147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 6.0183 Tot= 6.0183 + X= 0.0000 Y= 0.0000 Z= 6.0174 Tot= 6.0174 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -5.3170 YY= -5.3170 ZZ= -7.2945 + XX= -5.3051 YY= -5.3051 ZZ= -7.3234 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.6591 YY= 0.6591 ZZ= -1.3183 + XX= 0.6728 YY= 0.6728 ZZ= -1.3456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 15.0391 XYY= 0.0000 - XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 4.3125 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= 15.1421 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3060 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -11.9934 YYYY= -11.9934 ZZZZ= -36.3217 XXXY= 0.0000 + XXXX= -12.0417 YYYY= -12.0417 ZZZZ= -36.6456 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.9978 XXZZ= -7.8581 YYZZ= -7.8581 + ZZZY= 0.0000 XXYY= -4.0139 XXZZ= -7.8830 YYZZ= -7.8830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 9.832780444388D-01 E-N=-2.042159961203D+01 KE= 7.978835590735D+00 - Symmetry A1 KE= 7.978835590735D+00 - Symmetry A2 KE=-3.955606519628D-53 + N-N= 9.832780444388D-01 E-N=-2.042665913277D+01 KE= 7.982107287691D+00 + Symmetry A1 KE= 7.982107287691D+00 + Symmetry A2 KE= 1.502277802821D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -2.448286 3.604722 - 2 O -0.300258 0.384696 - 3 V -0.000409 0.090281 - 4 V 0.034872 0.054534 - 5 V 0.034872 0.054534 - 6 V 0.075247 0.116289 - 7 V 0.128775 0.200014 - 8 V 0.128775 0.200014 - 9 V 0.131582 0.262622 - 10 V 0.196628 0.290047 - 11 V 0.228391 0.257149 - 12 V 0.228391 0.257149 - 13 V 0.233523 0.257875 - 14 V 0.233523 0.257875 - 15 V 0.315553 0.433141 - 16 V 0.467402 0.775992 - 17 V 0.467402 0.775992 - 18 V 0.468993 0.647028 - 19 V 0.571235 0.780311 - 20 V 0.719758 0.838063 - 21 V 0.719758 0.838063 - 22 V 0.720639 0.846502 - 23 V 0.720639 0.846502 - 24 V 0.753277 0.823050 - 25 V 0.753277 0.823050 - 26 V 0.754163 0.831742 - 27 V 0.754163 0.831742 - 28 V 0.777293 0.833197 - 29 V 0.777293 0.833197 - 30 V 0.809122 0.954008 - 31 V 1.055954 1.296601 - 32 V 1.318620 1.367425 - 33 V 1.318620 1.367425 - 34 V 1.447932 1.882335 - 35 V 2.652847 6.184085 - 36 V 3.101921 4.398511 - 37 V 3.687969 3.781639 - 38 V 3.687969 3.781639 - 39 V 3.756743 3.910034 - 40 V 3.756743 3.910034 - 41 V 3.822795 4.560372 - 42 V 4.362503 4.722688 - 43 V 4.362503 4.722688 - 44 V 4.595260 5.257943 - Total kinetic energy from orbitals= 7.978835590735D+00 + 1 O -2.447429 3.605296 + 2 O -0.300406 0.385757 + 3 V -0.000356 0.090107 + 4 V 0.034841 0.054287 + 5 V 0.034841 0.054287 + 6 V 0.075186 0.115670 + 7 V 0.128189 0.199713 + 8 V 0.128189 0.199713 + 9 V 0.128548 0.250498 + 10 V 0.196086 0.284490 + 11 V 0.228372 0.257134 + 12 V 0.228372 0.257134 + 13 V 0.233525 0.257867 + 14 V 0.233525 0.257867 + 15 V 0.311717 0.405512 + 16 V 0.453308 0.710154 + 17 V 0.453308 0.710154 + 18 V 0.463488 0.622727 + 19 V 0.568374 0.778106 + 20 V 0.719913 0.838148 + 21 V 0.719913 0.838148 + 22 V 0.720806 0.846642 + 23 V 0.720806 0.846642 + 24 V 0.753333 0.823050 + 25 V 0.753333 0.823050 + 26 V 0.754162 0.831720 + 27 V 0.754162 0.831720 + 28 V 0.777283 0.833240 + 29 V 0.777283 0.833240 + 30 V 0.802836 0.975495 + 31 V 0.938985 1.560970 + 32 V 1.072809 1.400850 + 33 V 1.318583 1.367422 + 34 V 1.318583 1.367422 + 35 V 1.604566 2.005843 + 36 V 3.035613 4.183314 + 37 V 3.427616 4.832625 + 38 V 3.427616 4.832625 + 39 V 3.605632 5.649890 + 40 V 3.687964 3.781639 + 41 V 3.687964 3.781639 + 42 V 3.761454 4.170900 + 43 V 3.791473 4.056692 + 44 V 3.791473 4.056692 + 45 V 4.175378 5.457045 + 46 V 4.376861 4.740705 + 47 V 4.376861 4.740705 + 48 V 4.672351 5.186692 + 49 V 14.883086 17.216915 + 50 V 14.883086 17.216915 + 51 V 14.888387 17.219447 + 52 V 14.888387 17.219447 + 53 V 14.904646 17.234364 + 54 V 15.879405 26.571975 + 55 V 18.265793 22.930068 + 56 V 18.265793 22.930068 + 57 V 18.590398 23.249271 + Total kinetic energy from orbitals= 7.982107287691D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 @@ -1851,20 +2686,19 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 19:42:47 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0 - \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0 - ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.986647 - 8\MP2=-8.0259947\MP3=-8.033683\PUHF=-7.9866478\PMP2-0=-8.0259947\MP4SD - Q=-8.0357578\CCSD=-8.0365782\CCSD(T)=-8.0366472\RMSD=5.333e-09\PG=C*V - [C*(H1Li1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\# + p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H + ,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868328\MP2=- + 8.0516624\MP3=-8.0613221\PUHF=-7.9868328\PMP2-0=-8.0516624\MP4SDQ=-8.0 + 634853\CCSD=-8.0642897\CCSD(T)=-8.0644005\RMSD=4.575e-09\PG=C*V [C*(H1 + Li1)]\\@ - WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, - BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. - - -- LEO BURNETT (AD AGENCY HEAD) - Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. - File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 19:42:47 2019. + TIME GOES, YOU SAY? AH NO! + ALAS, TIME STAYS, WE GO. + -- A. DOBSON (1840-1921) + Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:57:21 2019. diff --git a/G09/Mixed_core/Molecules/vtz/Na2.out b/G09/Mixed_core/Molecules/vtz/Na2.out index 76b99c9..91da7af 100644 --- a/G09/Mixed_core/Molecules/vtz/Na2.out +++ b/G09/Mixed_core/Molecules/vtz/Na2.out @@ -1,9 +1,10 @@ Entering Gaussian System, Link 0=g09 Input=Na2.inp Output=Na2.out + AtFile(1): Na.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-875.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 876. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35937.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35938. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +77,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 9-Apr-2019 ****************************************** - ------------------------------------------------------------- - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint - ------------------------------------------------------------- + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 20:15:45 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Tue Apr 9 11:57:22 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +117,7 @@ NQMom= 10.4000000 10.4000000 NMagM= 2.2175200 2.2175200 AtZNuc= 11.0000000 11.0000000 - Leave Link 101 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Tue Apr 9 11:57:22 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,11 +142,104 @@ 2 11 0 0.000000 0.000000 -1.507479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 - Leave Link 202 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Tue Apr 9 11:57:22 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 2 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05 + Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04 + Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04 + Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03 + Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02 + Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02 + Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02 + Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01 + Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01 + Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01 + Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01 + Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03 + Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04 + Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06 + Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05 + Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04 + Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04 + Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03 + Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03 + Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02 + Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02 + Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01 + Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01 + Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02 + Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01 + Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01 + Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07 + Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06 + Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05 + Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04 + Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04 + Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03 + Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03 + Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03 + Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02 + Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02 + Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03 + Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02 + Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01 + Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01 + S 1 1.00 + Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03 + Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02 + Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02 + Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01 + Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01 + Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01 + Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01 + Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04 + Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03 + Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03 + Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02 + Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02 + Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02 + Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02 + Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01 + P 1 1.00 + Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 26 primitive shells out of 130 were deleted. + Ernie: 26 primitive shells out of 144 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 0.4230000000D+06 0.1806633663D-04 @@ -185,7 +279,11 @@ 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 0.2382000000D-01 0.1000000000D+01 - Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.848722839022 + 0.4189000000D+01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 2.848722839022 + 0.6260000000D+00 0.1000000000D+01 + Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 @@ -193,7 +291,7 @@ 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 - Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 @@ -201,17 +299,27 @@ 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 - Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 2.848722839022 0.3734000000D-01 0.1000000000D+01 - Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 2.848722839022 0.1500000000D-01 0.1000000000D+01 - Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 2.848722839022 + 0.1569000000D+01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 2.848722839022 + 0.5120000000D+00 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 2.848722839022 0.1367000000D+00 0.1000000000D+01 - Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 2.848722839022 0.6360000000D-01 0.1000000000D+01 - Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.848722839022 + Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 2.848722839022 + 0.5404000000D+01 0.1000000000D+01 + Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 2.848722839022 + 0.1530000000D+01 0.1000000000D+01 + Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 2.848722839022 0.1397000000D+00 0.1000000000D+01 - Atom Na2 Shell 13 S 12 bf 35 - 35 0.000000000000 0.000000000000 -2.848722839022 + Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 2.848722839022 + 0.3465000000D+01 0.1000000000D+01 + Atom Na2 Shell 20 S 12 bf 60 - 60 0.000000000000 0.000000000000 -2.848722839022 0.4230000000D+06 0.1806633663D-04 0.6334000000D+05 0.1404653610D-03 0.1441000000D+05 0.7386234306D-03 @@ -224,7 +332,7 @@ 0.1500000000D+02 0.3247361511D+00 0.6869000000D+01 0.1126787738D+00 0.2683000000D+01 0.6708051710D-02 - Atom Na2 Shell 14 S 10 bf 36 - 36 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 21 S 10 bf 61 - 61 0.000000000000 0.000000000000 -2.848722839022 0.1441000000D+05 0.1412362109D-05 0.1328000000D+04 -0.1329351083D-05 0.4786000000D+03 -0.2421566066D-03 @@ -235,7 +343,7 @@ 0.6869000000D+01 -0.1978746630D-01 0.2683000000D+01 0.4137681560D+00 0.1109000000D+01 0.6841266772D+00 - Atom Na2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 22 S 9 bf 62 - 62 0.000000000000 0.000000000000 -2.848722839022 0.1328000000D+04 0.3268366361D-05 0.4786000000D+03 -0.8866438771D-05 0.7692000000D+02 -0.2997176206D-03 @@ -245,11 +353,15 @@ 0.2683000000D+01 -0.1634511811D-02 0.1109000000D+01 -0.2472541237D-01 0.6015000000D-01 0.1007247249D+01 - Atom Na2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.848722839022 0.4540000000D+00 0.1000000000D+01 - Atom Na2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 -2.848722839022 0.2382000000D-01 0.1000000000D+01 - Atom Na2 Shell 18 P 7 bf 40 - 42 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 25 S 1 bf 65 - 65 0.000000000000 0.000000000000 -2.848722839022 + 0.4189000000D+01 0.1000000000D+01 + Atom Na2 Shell 26 S 1 bf 66 - 66 0.000000000000 0.000000000000 -2.848722839022 + 0.6260000000D+00 0.1000000000D+01 + Atom Na2 Shell 27 P 7 bf 67 - 69 0.000000000000 0.000000000000 -2.848722839022 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 @@ -257,7 +369,7 @@ 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 - Atom Na2 Shell 19 P 7 bf 43 - 45 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 28 P 7 bf 70 - 72 0.000000000000 0.000000000000 -2.848722839022 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 @@ -265,33 +377,43 @@ 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 - Atom Na2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 29 P 1 bf 73 - 75 0.000000000000 0.000000000000 -2.848722839022 0.3734000000D-01 0.1000000000D+01 - Atom Na2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 30 P 1 bf 76 - 78 0.000000000000 0.000000000000 -2.848722839022 0.1500000000D-01 0.1000000000D+01 - Atom Na2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 31 P 1 bf 79 - 81 0.000000000000 0.000000000000 -2.848722839022 + 0.1569000000D+01 0.1000000000D+01 + Atom Na2 Shell 32 P 1 bf 82 - 84 0.000000000000 0.000000000000 -2.848722839022 + 0.5120000000D+00 0.1000000000D+01 + Atom Na2 Shell 33 D 1 bf 85 - 89 0.000000000000 0.000000000000 -2.848722839022 0.1367000000D+00 0.1000000000D+01 - Atom Na2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 34 D 1 bf 90 - 94 0.000000000000 0.000000000000 -2.848722839022 0.6360000000D-01 0.1000000000D+01 - Atom Na2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.848722839022 + Atom Na2 Shell 35 D 1 bf 95 - 99 0.000000000000 0.000000000000 -2.848722839022 + 0.5404000000D+01 0.1000000000D+01 + Atom Na2 Shell 36 D 1 bf 100 - 104 0.000000000000 0.000000000000 -2.848722839022 + 0.1530000000D+01 0.1000000000D+01 + Atom Na2 Shell 37 F 1 bf 105 - 111 0.000000000000 0.000000000000 -2.848722839022 0.1397000000D+00 0.1000000000D+01 - There are 18 symmetry adapted cartesian basis functions of AG symmetry. - There are 3 symmetry adapted cartesian basis functions of B1G symmetry. - There are 9 symmetry adapted cartesian basis functions of B2G symmetry. - There are 9 symmetry adapted cartesian basis functions of B3G symmetry. - There are 3 symmetry adapted cartesian basis functions of AU symmetry. - There are 18 symmetry adapted cartesian basis functions of B1U symmetry. - There are 9 symmetry adapted cartesian basis functions of B2U symmetry. - There are 9 symmetry adapted cartesian basis functions of B3U symmetry. - There are 15 symmetry adapted basis functions of AG symmetry. - There are 3 symmetry adapted basis functions of B1G symmetry. - There are 8 symmetry adapted basis functions of B2G symmetry. - There are 8 symmetry adapted basis functions of B3G symmetry. - There are 3 symmetry adapted basis functions of AU symmetry. - There are 15 symmetry adapted basis functions of B1U symmetry. - There are 8 symmetry adapted basis functions of B2U symmetry. - There are 8 symmetry adapted basis functions of B3U symmetry. - 68 basis functions, 206 primitive gaussians, 78 cartesian basis functions + Atom Na2 Shell 38 F 1 bf 112 - 118 0.000000000000 0.000000000000 -2.848722839022 + 0.3465000000D+01 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 16 symmetry adapted cartesian basis functions of B2G symmetry. + There are 16 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 31 symmetry adapted cartesian basis functions of B1U symmetry. + There are 16 symmetry adapted cartesian basis functions of B2U symmetry. + There are 16 symmetry adapted cartesian basis functions of B3U symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 6 symmetry adapted basis functions of B1G symmetry. + There are 14 symmetry adapted basis functions of B2G symmetry. + There are 14 symmetry adapted basis functions of B3G symmetry. + There are 6 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of B1U symmetry. + There are 14 symmetry adapted basis functions of B2U symmetry. + There are 14 symmetry adapted basis functions of B3U symmetry. + 118 basis functions, 266 primitive gaussians, 138 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 21.2375873045 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -301,18 +423,18 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Tue Apr 9 11:57:22 2019, MaxMem= 33554432 cpu: 0.1 (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= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8 - NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 - Leave Link 302 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1 + NBasis= 118 RedAO= T EigKep= 9.79D-04 NBF= 25 6 14 14 6 25 14 14 + NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 25 6 14 14 6 25 14 14 + Leave Link 302 at Tue Apr 9 11:57:23 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Tue Apr 9 11:57:23 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -323,28 +445,34 @@ 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= -323.319947723979 + Harris En= -323.337153085630 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: - Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) - (PIG) (PIG) (SGG) + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) - (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) - (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) (PIG) - (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) - (SGU) (SGG) (SGU) + (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) + (SGU) (PHIG) (PHIG) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Tue Apr 9 11:57:23 2019, MaxMem= 33554432 cpu: 0.2 (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=4819144. - IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 - LenX= 32790873 LenY= 32784348 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27911190. + IVT= 77910 IEndB= 77910 NGot= 33554432 MDV= 27132193 + LenX= 27132193 LenY= 27112708 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. @@ -352,128 +480,141 @@ 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -323.686703236245 - DIIS: error= 5.44D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -323.686703236245 IErMin= 1 ErrMin= 5.44D-02 - ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-02 BMatP= 6.74D-02 - IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 + E= -323.668477253953 + DIIS: error= 9.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.668477253953 IErMin= 1 ErrMin= 9.55D-02 + ErrMax= 9.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 4.49D-02 WtEn= 9.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 - Gap= 0.183 Goal= None Shift= 0.000 - GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Gap= 0.184 Goal= None Shift= 0.000 + GapD= 0.184 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=5.21D-03 MaxDP=7.56D-02 OVMax= 6.96D-02 + RMSDP=2.17D-03 MaxDP=6.11D-02 OVMax= 7.06D-02 Cycle 2 Pass 1 IDiag 1: - E= -323.700034018761 Delta-E= -0.013330782517 Rises=F Damp=T - DIIS: error= 2.70D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -323.700034018761 IErMin= 2 ErrMin= 2.70D-02 - ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 6.74D-02 - IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + E= -323.690717674110 Delta-E= -0.022240420157 Rises=F Damp=T + DIIS: error= 4.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.690717674110 IErMin= 2 ErrMin= 4.69D-02 + ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 3.23D-01 + IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01 Coeff-Com: -0.988D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.721D+00 0.172D+01 + Coeff: -0.524D+00 0.152D+01 Gap= 0.168 Goal= None Shift= 0.000 - RMSDP=2.86D-03 MaxDP=4.93D-02 DE=-1.33D-02 OVMax= 2.33D-02 + RMSDP=1.44D-03 MaxDP=4.23D-02 DE=-2.22D-02 OVMax= 2.12D-02 Cycle 3 Pass 1 IDiag 1: - E= -323.714434246658 Delta-E= -0.014400227897 Rises=F Damp=F - DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -323.714434246658 IErMin= 3 ErrMin= 1.25D-03 - ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.68D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 - Coeff-Com: 0.334D+00-0.677D+00 0.134D+01 + E= -323.714527849330 Delta-E= -0.023810175220 Rises=F Damp=F + DIIS: error= 2.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.714527849330 IErMin= 3 ErrMin= 2.03D-03 + ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 8.51D-02 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 + Coeff-Com: -0.155D-01-0.630D-02 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.330D+00-0.669D+00 0.134D+01 + Coeff: -0.152D-01-0.618D-02 0.102D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=5.30D-04 MaxDP=1.36D-02 DE=-1.44D-02 OVMax= 1.44D-02 + RMSDP=2.80D-04 MaxDP=1.20D-02 DE=-2.38D-02 OVMax= 1.33D-02 Cycle 4 Pass 1 IDiag 1: - E= -323.714554321247 Delta-E= -0.000120074589 Rises=F Damp=F - DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -323.714554321247 IErMin= 4 ErrMin= 1.89D-04 - ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.71D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 - Coeff-Com: -0.882D-01 0.180D+00-0.463D+00 0.137D+01 + E= -323.714717868847 Delta-E= -0.000190019517 Rises=F Damp=F + DIIS: error= 2.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.714717868847 IErMin= 4 ErrMin= 2.36D-04 + ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 1.69D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 + Coeff-Com: 0.163D-01-0.268D-01-0.153D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.880D-01 0.179D+00-0.462D+00 0.137D+01 + Coeff: 0.162D-01-0.268D-01-0.153D+00 0.116D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=1.48D-04 MaxDP=3.79D-03 DE=-1.20D-04 OVMax= 3.56D-03 + RMSDP=1.17D-04 MaxDP=5.16D-03 DE=-1.90D-04 OVMax= 5.26D-03 Cycle 5 Pass 1 IDiag 1: - E= -323.714559793710 Delta-E= -0.000005472463 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -323.714559793710 IErMin= 5 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.67D-07 + E= -323.714735677635 Delta-E= -0.000017808788 Rises=F Damp=F + DIIS: error= 6.42D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.714735677635 IErMin= 5 ErrMin= 6.42D-05 + ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01 - Coeff: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01 + Coeff-Com: -0.179D-02 0.412D-02-0.142D-01-0.170D+00 0.118D+01 + Coeff: -0.179D-02 0.412D-02-0.142D-01-0.170D+00 0.118D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=3.38D-04 DE=-5.47D-06 OVMax= 3.48D-04 + RMSDP=3.74D-05 MaxDP=1.64D-03 DE=-1.78D-05 OVMax= 1.54D-03 Cycle 6 Pass 1 IDiag 1: - E= -323.714559858896 Delta-E= -0.000000065186 Rises=F Damp=F - DIIS: error= 5.33D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -323.714559858896 IErMin= 6 ErrMin= 5.33D-06 - ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 6.52D-09 + E= -323.714736911388 Delta-E= -0.000001233753 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.714736911388 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01 - Coeff: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01 + Coeff-Com: -0.669D-03 0.101D-02 0.951D-02-0.417D-01-0.103D+00 0.114D+01 + Coeff: -0.669D-03 0.101D-02 0.951D-02-0.417D-01-0.103D+00 0.114D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=3.19D-06 MaxDP=6.85D-05 DE=-6.52D-08 OVMax= 1.36D-04 + RMSDP=7.87D-06 MaxDP=3.41D-04 DE=-1.23D-06 OVMax= 3.13D-04 Cycle 7 Pass 1 IDiag 1: - E= -323.714559865001 Delta-E= -0.000000006105 Rises=F Damp=F - DIIS: error= 6.51D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -323.714559865001 IErMin= 7 ErrMin= 6.51D-07 - ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 6.09D-10 + E= -323.714736956365 Delta-E= -0.000000044977 Rises=F Damp=F + DIIS: error= 2.49D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.714736956365 IErMin= 7 ErrMin= 2.49D-06 + ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00 - Coeff-Com: 0.130D+01 - Coeff: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00 - Coeff: 0.130D+01 + Coeff-Com: 0.246D-03-0.387D-03-0.308D-02 0.132D-01 0.526D-01-0.504D+00 + Coeff-Com: 0.144D+01 + Coeff: 0.246D-03-0.387D-03-0.308D-02 0.132D-01 0.526D-01-0.504D+00 + Coeff: 0.144D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=2.41D-07 MaxDP=3.27D-06 DE=-6.11D-09 OVMax= 1.43D-05 + RMSDP=1.05D-06 MaxDP=4.01D-05 DE=-4.50D-08 OVMax= 6.96D-05 Cycle 8 Pass 1 IDiag 1: - E= -323.714559865069 Delta-E= -0.000000000068 Rises=F Damp=F - DIIS: error= 8.23D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -323.714559865069 IErMin= 8 ErrMin= 8.23D-08 - ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 6.52D-12 + E= -323.714736958361 Delta-E= -0.000000001995 Rises=F Damp=F + DIIS: error= 6.16D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.714736958361 IErMin= 8 ErrMin= 6.16D-07 + ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00 - Coeff-Com: -0.378D+00 0.131D+01 - Coeff: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00 - Coeff: -0.378D+00 0.131D+01 + Coeff-Com: -0.589D-04 0.104D-03 0.388D-03-0.280D-02-0.345D-02 0.734D-01 + Coeff-Com: -0.436D+00 0.137D+01 + Coeff: -0.589D-04 0.104D-03 0.388D-03-0.280D-02-0.345D-02 0.734D-01 + Coeff: -0.436D+00 0.137D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=5.62D-08 MaxDP=9.63D-07 DE=-6.78D-11 OVMax= 1.98D-06 + RMSDP=2.04D-07 MaxDP=6.58D-06 DE=-2.00D-09 OVMax= 1.83D-05 Cycle 9 Pass 1 IDiag 1: - E= -323.714559865071 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.20D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -323.714559865071 IErMin= 9 ErrMin= 1.20D-08 - ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-15 BMatP= 1.24D-13 + E= -323.714736958457 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 4.23D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.714736958457 IErMin= 9 ErrMin= 4.23D-08 + ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-14 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02 - Coeff-Com: 0.333D-01-0.266D+00 0.124D+01 - Coeff: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02 - Coeff: 0.333D-01-0.266D+00 0.124D+01 + Coeff-Com: 0.104D-04-0.187D-04-0.591D-04 0.461D-03 0.647D-03-0.132D-01 + Coeff-Com: 0.846D-01-0.304D+00 0.123D+01 + Coeff: 0.104D-04-0.187D-04-0.591D-04 0.461D-03 0.647D-03-0.132D-01 + Coeff: 0.846D-01-0.304D+00 0.123D+01 Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=8.72D-09 MaxDP=1.23D-07 DE=-1.88D-12 OVMax= 3.75D-07 + RMSDP=1.50D-08 MaxDP=3.64D-07 DE=-9.63D-11 OVMax= 9.35D-07 - SCF Done: E(ROHF) = -323.714559865 A.U. after 9 cycles - NFock= 9 Conv=0.87D-08 -V/T= 1.9999 + Cycle 10 Pass 1 IDiag 1: + E= -323.714736958457 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.79D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -323.714736958457 IErMin=10 ErrMin= 5.79D-09 + ErrMax= 5.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 4.73D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-05 0.243D-05 0.867D-05-0.616D-04-0.122D-03 0.201D-02 + Coeff-Com: -0.128D-01 0.488D-01-0.267D+00 0.123D+01 + Coeff: -0.137D-05 0.243D-05 0.867D-05-0.616D-04-0.122D-03 0.201D-02 + Coeff: -0.128D-01 0.488D-01-0.267D+00 0.123D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=2.97D-09 MaxDP=1.03D-07 DE= 2.84D-13 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -323.714736958 A.U. after 10 cycles + NFock= 10 Conv=0.30D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02 + KE= 3.237295096466D+02 PE=-8.222307747874D+02 EE= 1.535489408779D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.6 + Leave Link 502 at Tue Apr 9 11:57:27 2019, MaxMem= 33554432 cpu: 2.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 @@ -488,29 +629,29 @@ ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 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 - Largest valence mixing into a core orbital is 2.84D-05 + Largest valence mixing into a core orbital is 7.25D-05 Largest core mixing into a valence orbital is 1.38D-05 - Largest valence mixing into a core orbital is 2.84D-05 + Largest valence mixing into a core orbital is 7.25D-05 Largest core mixing into a valence orbital is 1.38D-05 - Range of M.O.s used for correlation: 3 68 - NBasis= 68 NAE= 11 NBE= 11 NFC= 2 NFV= 0 - NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 + Range of M.O.s used for correlation: 3 118 + NBasis= 118 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 116 NOA= 9 NOB= 9 NVA= 107 NVB= 107 - **** Warning!!: The largest alpha MO coefficient is 0.10678292D+02 + **** Warning!!: The largest alpha MO coefficient is 0.10857125D+02 - **** Warning!!: The largest beta MO coefficient is 0.10678292D+02 + **** Warning!!: The largest beta MO coefficient is 0.10857125D+02 - Singles contribution to E2= -0.8437997359D-16 - Leave Link 801 at Wed Mar 27 20:15:47 2019, MaxMem= 33554432 cpu: 0.5 + Singles contribution to E2= -0.1608320778D-15 + Leave Link 801 at Tue Apr 9 11:57:29 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 9 LenV= 33194573 - LASXX= 149598 LTotXX= 149598 LenRXX= 310920 - LTotAB= 161322 MaxLAS= 1029402 LenRXY= 0 - NonZer= 460518 LenScr= 1310720 LnRSAI= 1029402 - LnScr1= 2162688 LExtra= 0 Total= 4813730 + ModeAB= 4 MOrb= 9 LenV= 32944477 + LASXX= 852390 LTotXX= 852390 LenRXX= 1737966 + LTotAB= 885576 MaxLAS= 5127084 LenRXY= 0 + NonZer= 2590356 LenScr= 4325376 LnRSAI= 5127084 + LnScr1= 8257536 LExtra= 0 Total= 19447962 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. @@ -519,11 +660,11 @@ First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 9 LenV= 33194573 - LASXX= 149598 LTotXX= 149598 LenRXX= 269386 - LTotAB= 119788 MaxLAS= 1029402 LenRXY= 0 - NonZer= 418984 LenScr= 1179648 LnRSAI= 1029402 - LnScr1= 2162688 LExtra= 0 Total= 4641124 + ModeAB= 4 MOrb= 9 LenV= 32944477 + LASXX= 852390 LTotXX= 852390 LenRXX= 1603546 + LTotAB= 751156 MaxLAS= 5127084 LenRXY= 0 + NonZer= 2455936 LenScr= 4325376 LnRSAI= 5127084 + LnScr1= 8257536 LExtra= 0 Total= 19313542 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. @@ -533,25 +674,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7639814001D-03 E2= -0.3114507741D-02 - alpha-beta T2 = 0.3732376361D-01 E2= -0.3789810483D-01 - beta-beta T2 = 0.7639814001D-03 E2= -0.3114507741D-02 - ANorm= 0.1019240760D+01 - E2 = -0.4412712031D-01 EUMP2 = -0.32375868698538D+03 + alpha-alpha T2 = 0.6931170304D-02 E2= -0.7054742388D-01 + alpha-beta T2 = 0.6873750744D-01 E2= -0.4109765173D+00 + beta-beta T2 = 0.6931170304D-02 E2= -0.7054742388D-01 + ANorm= 0.1040480585D+01 + E2 = -0.5520713651D+00 EUMP2 = -0.32426680832356D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32375868699D+03 - Leave Link 804 at Wed Mar 27 20:15:49 2019, MaxMem= 33554432 cpu: 1.6 + E(PUHF)= -0.32371473696D+03 E(PMP2)= -0.32426680832D+03 + Leave Link 804 at Tue Apr 9 11:57:37 2019, MaxMem= 33554432 cpu: 7.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=4702969. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=27834998. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -562,111 +703,111 @@ NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - MP4(R+Q)= 0.62387500D-02 + MP4(R+Q)= 0.14661641D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 1.1479062D-02 conv= 1.00D-05. - RLE energy= -0.0433060399 - E3= -0.54021019D-02 EROMP3= -0.32376408909D+03 - E4(SDQ)= -0.25963280D-02 ROMP4(SDQ)= -0.32376668542D+03 + Norm of the A-vectors is 3.8755797D-02 conv= 1.00D-05. + RLE energy= -0.5479726452 + E3= -0.10532264D-01 EROMP3= -0.32427734059D+03 + E4(SDQ)= -0.29059291D-02 ROMP4(SDQ)= -0.32428024652D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.43290472E-01 E(Corr)= -323.75785034 - NORM(A)= 0.10177266D+01 + DE(Corr)= -0.54794199 E(Corr)= -324.26267895 + NORM(A)= 0.10380190D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.4808986D-01 conv= 1.00D-05. - RLE energy= -0.0440723063 - DE(Corr)= -0.48498396E-01 E(CORR)= -323.76305826 Delta=-5.21D-03 - NORM(A)= 0.10190719D+01 + Norm of the A-vectors is 2.6478856D-01 conv= 1.00D-05. + RLE energy= -0.5498822018 + DE(Corr)= -0.55816940 E(CORR)= -324.27290636 Delta=-1.02D-02 + NORM(A)= 0.10395834D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.3206484D-01 conv= 1.00D-05. - RLE energy= -0.0468696531 - DE(Corr)= -0.48926675E-01 E(CORR)= -323.76348654 Delta=-4.28D-04 - NORM(A)= 0.10246376D+01 + Norm of the A-vectors is 2.2472767D-01 conv= 1.00D-05. + RLE energy= -0.5548577629 + DE(Corr)= -0.55925861 E(CORR)= -324.27399557 Delta=-1.09D-03 + NORM(A)= 0.10443285D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 9.6867538D-02 conv= 1.00D-05. - RLE energy= -0.0528338490 - DE(Corr)= -0.50194140E-01 E(CORR)= -323.76475401 Delta=-1.27D-03 - NORM(A)= 0.10429195D+01 + Norm of the A-vectors is 1.6503985D-01 conv= 1.00D-05. + RLE energy= -0.5703919572 + DE(Corr)= -0.56107090 E(CORR)= -324.27580786 Delta=-1.81D-03 + NORM(A)= 0.10713327D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.1054815D-02 conv= 1.00D-05. - RLE energy= -0.0541062364 - DE(Corr)= -0.53194261E-01 E(CORR)= -323.76775413 Delta=-3.00D-03 - NORM(A)= 0.10478716D+01 + Norm of the A-vectors is 6.5220839D-02 conv= 1.00D-05. + RLE energy= -0.5658236786 + DE(Corr)= -0.56798092 E(CORR)= -324.28271788 Delta=-6.91D-03 + NORM(A)= 0.10626269D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 8.0620512D-03 conv= 1.00D-05. - RLE energy= -0.0535251593 - DE(Corr)= -0.53817155E-01 E(CORR)= -323.76837702 Delta=-6.23D-04 - NORM(A)= 0.10457037D+01 + Norm of the A-vectors is 5.4005241D-03 conv= 1.00D-05. + RLE energy= -0.5661712673 + DE(Corr)= -0.56600703 E(CORR)= -324.28074399 Delta= 1.97D-03 + NORM(A)= 0.10635878D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 7.7241754D-04 conv= 1.00D-05. - RLE energy= -0.0535628795 - DE(Corr)= -0.53541797E-01 E(CORR)= -323.76810166 Delta= 2.75D-04 - NORM(A)= 0.10458836D+01 + Norm of the A-vectors is 6.5107365D-04 conv= 1.00D-05. + RLE energy= -0.5661691802 + DE(Corr)= -0.56616929 E(CORR)= -324.28090625 Delta=-1.62D-04 + NORM(A)= 0.10636159D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 2.2018901D-04 conv= 1.00D-05. - RLE energy= -0.0535588640 - DE(Corr)= -0.53559123E-01 E(CORR)= -323.76811899 Delta=-1.73D-05 - NORM(A)= 0.10458805D+01 + Norm of the A-vectors is 2.8859185D-04 conv= 1.00D-05. + RLE energy= -0.5661676354 + DE(Corr)= -0.56617082 E(CORR)= -324.28090778 Delta=-1.53D-06 + NORM(A)= 0.10636022D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 8.4688630D-05 conv= 1.00D-05. - RLE energy= -0.0535573295 - DE(Corr)= -0.53558215E-01 E(CORR)= -323.76811808 Delta= 9.09D-07 - NORM(A)= 0.10458746D+01 + Norm of the A-vectors is 1.1504715D-04 conv= 1.00D-05. + RLE energy= -0.5661688467 + DE(Corr)= -0.56616820 E(CORR)= -324.28090516 Delta= 2.62D-06 + NORM(A)= 0.10636058D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 3.2675287D-05 conv= 1.00D-05. - RLE energy= -0.0535574576 - DE(Corr)= -0.53557495E-01 E(CORR)= -323.76811736 Delta= 7.20D-07 - NORM(A)= 0.10458743D+01 + Norm of the A-vectors is 3.6800074D-05 conv= 1.00D-05. + RLE energy= -0.5661688260 + DE(Corr)= -0.56616875 E(CORR)= -324.28090571 Delta=-5.45D-07 + NORM(A)= 0.10636062D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 1.0935670D-05 conv= 1.00D-05. - RLE energy= -0.0535573584 - DE(Corr)= -0.53557397E-01 E(CORR)= -323.76811726 Delta= 9.72D-08 - NORM(A)= 0.10458740D+01 + Norm of the A-vectors is 1.3412782D-05 conv= 1.00D-05. + RLE energy= -0.5661688075 + DE(Corr)= -0.56616876 E(CORR)= -324.28090572 Delta=-1.36D-08 + NORM(A)= 0.10636064D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. - Norm of the A-vectors is 4.7086386D-06 conv= 1.00D-05. - RLE energy= -0.0535574137 - DE(Corr)= -0.53557398E-01 E(CORR)= -323.76811726 Delta=-1.73D-10 - NORM(A)= 0.10458742D+01 - CI/CC converged in 12 iterations to DelEn=-1.73D-10 Conv= 1.00D-07 ErrA1= 4.71D-06 Conv= 1.00D-05 - Largest amplitude= 9.63D-02 - Time for triples= 83.23 seconds. - T4(CCSD)= -0.10128206D-02 - T5(CCSD)= 0.46624850D-04 - CCSD(T)= -0.32376908346D+03 + Norm of the A-vectors is 5.1816886D-06 conv= 1.00D-05. + RLE energy= -0.5661688311 + DE(Corr)= -0.56616881 E(CORR)= -324.28090577 Delta=-5.15D-08 + NORM(A)= 0.10636066D+01 + CI/CC converged in 12 iterations to DelEn=-5.15D-08 Conv= 1.00D-07 ErrA1= 5.18D-06 Conv= 1.00D-05 + Largest amplitude= 8.97D-02 + Time for triples= 836.96 seconds. + T4(CCSD)= -0.79822287D-02 + T5(CCSD)= 0.21209897D-03 + CCSD(T)= -0.32428867590D+03 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 92.4 + Leave Link 913 at Tue Apr 9 13:25:37 2019, MaxMem= 33554432 cpu: 870.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -680,2634 +821,7505 @@ Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) - (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) + (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) - (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) - (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) + (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (DLTG) + (DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) - (SGU) (SGG) (SGU) + (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) + (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. - Alpha occ. eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664 - Alpha occ. eigenvalues -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440 - Alpha occ. eigenvalues -- -0.16720 - Alpha virt. eigenvalues -- 0.00269 0.02183 0.02183 0.03170 0.04094 - Alpha virt. eigenvalues -- 0.04094 0.04991 0.08611 0.08611 0.08991 - Alpha virt. eigenvalues -- 0.11695 0.12245 0.12245 0.12249 0.16780 - Alpha virt. eigenvalues -- 0.16780 0.18886 0.19682 0.19682 0.21661 - Alpha virt. eigenvalues -- 0.21661 0.26387 0.27733 0.27733 0.29679 - Alpha virt. eigenvalues -- 0.30730 0.32146 0.32146 0.35319 0.35319 - Alpha virt. eigenvalues -- 0.47921 0.50397 0.50397 0.51824 0.51824 - Alpha virt. eigenvalues -- 0.55231 0.55231 0.55725 0.55725 0.56122 - Alpha virt. eigenvalues -- 0.56305 0.56305 0.61475 0.61475 0.62541 - Alpha virt. eigenvalues -- 0.62541 0.66217 0.68021 0.68857 0.68857 - Alpha virt. eigenvalues -- 0.72737 0.72737 0.89190 0.89190 1.00162 - Alpha virt. eigenvalues -- 1.84565 2.25719 + Alpha occ. eigenvalues -- -40.46583 -40.46583 -2.78486 -2.78471 -1.50700 + Alpha occ. eigenvalues -- -1.50550 -1.50550 -1.50516 -1.50516 -1.50477 + Alpha occ. eigenvalues -- -0.16738 + Alpha virt. eigenvalues -- 0.00287 0.02183 0.02183 0.03159 0.04092 + Alpha virt. eigenvalues -- 0.04092 0.04992 0.08596 0.08596 0.08912 + Alpha virt. eigenvalues -- 0.11604 0.12025 0.12231 0.12231 0.16768 + Alpha virt. eigenvalues -- 0.16768 0.18749 0.19658 0.19658 0.21648 + Alpha virt. eigenvalues -- 0.21648 0.26209 0.27724 0.27724 0.28734 + Alpha virt. eigenvalues -- 0.30559 0.31888 0.31888 0.35120 0.35120 + Alpha virt. eigenvalues -- 0.47782 0.50147 0.50147 0.51623 0.51623 + Alpha virt. eigenvalues -- 0.55239 0.55239 0.55469 0.55685 0.55685 + Alpha virt. eigenvalues -- 0.56019 0.56019 0.61484 0.61484 0.62253 + Alpha virt. eigenvalues -- 0.62253 0.64640 0.67413 0.68836 0.68836 + Alpha virt. eigenvalues -- 0.72732 0.72732 0.88897 0.88897 0.98608 + Alpha virt. eigenvalues -- 1.15905 1.22459 1.72882 1.72882 1.79296 + Alpha virt. eigenvalues -- 1.79296 1.86915 2.21680 3.50466 3.50466 + Alpha virt. eigenvalues -- 3.50520 3.50520 3.51495 3.51495 3.53524 + Alpha virt. eigenvalues -- 3.55657 3.55657 3.66988 5.00241 5.08569 + Alpha virt. eigenvalues -- 8.39391 8.39391 8.43912 8.43912 8.49937 + Alpha virt. eigenvalues -- 8.75194 12.49836 12.49836 12.49841 12.49841 + Alpha virt. eigenvalues -- 12.49883 12.49883 12.49919 12.49976 12.49976 + Alpha virt. eigenvalues -- 12.49980 12.49980 12.50106 12.50106 12.50148 + Alpha virt. eigenvalues -- 14.70548 14.70548 14.70577 14.70577 14.71133 + Alpha virt. eigenvalues -- 14.71133 14.72304 14.73446 14.73446 14.79165 + Alpha virt. eigenvalues -- 25.67616 25.97200 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O - Eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664 - 1 1 Na 1S 0.70693 0.70693 -0.17353 -0.17356 0.00100 - 2 2S 0.00062 0.00062 0.58024 0.58020 -0.00481 - 3 3S 0.00003 -0.00001 0.00224 0.00098 0.00055 - 4 4S 0.00014 0.00014 0.17334 0.17383 0.00141 - 5 5S 0.00000 0.00000 -0.00057 -0.00006 -0.00056 - 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 6PZ 0.00003 0.00003 0.00409 0.00412 0.70570 - 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 7PZ -0.00004 -0.00001 0.00061 0.00274 0.00322 - 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 8PZ 0.00000 0.00000 -0.00078 -0.00145 0.00072 - 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 17 9PZ 0.00000 0.00000 0.00032 0.00035 -0.00010 - 18 10D 0 0.00001 0.00000 0.00011 -0.00132 0.00083 - 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 11D 0 0.00001 0.00000 0.00033 0.00012 -0.00088 - 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 12F 0 -0.00001 0.00000 -0.00023 0.00059 -0.00002 - 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 35 2 Na 1S -0.70693 0.70693 -0.17353 0.17356 0.00100 - 36 2S -0.00062 0.00062 0.58024 -0.58020 -0.00481 - 37 3S -0.00003 -0.00001 0.00224 -0.00098 0.00055 - 38 4S -0.00014 0.00014 0.17334 -0.17383 0.00141 - 39 5S 0.00000 0.00000 -0.00057 0.00006 -0.00056 - 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 42 6PZ 0.00003 -0.00003 -0.00409 0.00412 -0.70570 - 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 45 7PZ -0.00004 0.00001 -0.00061 0.00274 -0.00322 - 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 48 8PZ 0.00000 0.00000 0.00078 -0.00145 -0.00072 - 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 51 9PZ 0.00000 0.00000 -0.00032 0.00035 0.00010 - 52 10D 0 -0.00001 0.00000 0.00011 0.00132 0.00083 - 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 57 11D 0 -0.00001 0.00000 0.00033 -0.00012 -0.00088 - 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 62 12F 0 -0.00001 0.00000 0.00023 0.00059 0.00002 - 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -40.46583 -40.46583 -2.78486 -2.78471 -1.50700 + 1 1 Na 1S 0.70693 0.70693 -0.17356 -0.17359 0.00085 + 2 2S 0.00060 0.00061 0.58007 0.58009 -0.00358 + 3 3S 0.00004 0.00000 0.00215 0.00443 0.00016 + 4 4S 0.00010 0.00012 0.17229 0.17195 0.00372 + 5 5S 0.00001 0.00000 -0.00050 0.00092 -0.00039 + 6 6S 0.00000 0.00000 0.00005 0.00007 -0.00013 + 7 7S 0.00005 0.00003 0.00107 0.00156 -0.00224 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00012 0.00012 0.00196 0.00204 0.70563 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ -0.00004 -0.00001 0.00028 0.00019 0.00275 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ -0.00001 0.00000 -0.00064 -0.00264 0.00102 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00018 0.00032 -0.00035 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 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0.00003 0.00003 0.00000 + 87 14D-1 0.00006 0.00003 0.00003 0.00000 + 88 14D+2 0.00000 0.00000 0.00000 0.00000 + 89 14D-2 0.00000 0.00000 0.00000 0.00000 + 90 15D 0 0.00197 0.00099 0.00099 0.00000 + 91 15D+1 0.00003 0.00001 0.00001 0.00000 + 92 15D-1 0.00003 0.00001 0.00001 0.00000 + 93 15D+2 0.00000 0.00000 0.00000 0.00000 + 94 15D-2 0.00000 0.00000 0.00000 0.00000 + 95 16D 0 0.00000 0.00000 0.00000 0.00000 + 96 16D+1 0.00000 0.00000 0.00000 0.00000 + 97 16D-1 0.00000 0.00000 0.00000 0.00000 + 98 16D+2 0.00000 0.00000 0.00000 0.00000 + 99 16D-2 0.00000 0.00000 0.00000 0.00000 + 100 17D 0 0.00001 0.00001 0.00001 0.00000 + 101 17D+1 0.00000 0.00000 0.00000 0.00000 + 102 17D-1 0.00000 0.00000 0.00000 0.00000 + 103 17D+2 0.00000 0.00000 0.00000 0.00000 + 104 17D-2 0.00000 0.00000 0.00000 0.00000 + 105 18F 0 0.00049 0.00025 0.00025 0.00000 + 106 18F+1 0.00011 0.00006 0.00006 0.00000 + 107 18F-1 0.00011 0.00006 0.00006 0.00000 + 108 18F+2 0.00000 0.00000 0.00000 0.00000 + 109 18F-2 0.00000 0.00000 0.00000 0.00000 + 110 18F+3 0.00000 0.00000 0.00000 0.00000 + 111 18F-3 0.00000 0.00000 0.00000 0.00000 + 112 19F 0 0.00000 0.00000 0.00000 0.00000 + 113 19F+1 0.00000 0.00000 0.00000 0.00000 + 114 19F-1 0.00000 0.00000 0.00000 0.00000 + 115 19F+2 0.00000 0.00000 0.00000 0.00000 + 116 19F-2 0.00000 0.00000 0.00000 0.00000 + 117 19F+3 0.00000 0.00000 0.00000 0.00000 + 118 19F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Na 10.593184 0.406816 - 2 Na 0.406816 10.593184 + 1 Na 10.592963 0.407037 + 2 Na 0.407037 10.592963 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 @@ -3321,105 +8333,155 @@ 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 0.000000 - Electronic spatial extent (au): = 222.7272 + Electronic spatial extent (au): = 222.6659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -24.7922 YY= -24.7922 ZZ= -9.8558 + XX= -24.7755 YY= -24.7755 ZZ= -9.8067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -4.9788 YY= -4.9788 ZZ= 9.9577 + XX= -4.9896 YY= -4.9896 ZZ= 9.9792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -121.0245 YYYY= -121.0245 ZZZZ= -255.0570 XXXY= 0.0000 + XXXX= -121.0363 YYYY= -121.0363 ZZZZ= -253.7388 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -40.3415 XXZZ= -69.3445 YYZZ= -69.3445 + ZZZY= 0.0000 XXYY= -40.3454 XXZZ= -69.0925 YYZZ= -69.0925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 2.123758730448D+01 E-N=-8.222639739777D+02 KE= 3.237493536632D+02 - Symmetry AG KE= 1.385657735069D+02 - Symmetry B1G KE= 8.251389334352D-36 - Symmetry B2G KE= 1.178898587097D+01 - Symmetry B3G KE= 1.178898587097D+01 - Symmetry AU KE= 4.412495444749D-35 - Symmetry B1U KE= 1.380527221819D+02 - Symmetry B2U KE= 1.177644311622D+01 - Symmetry B3U KE= 1.177644311622D+01 + N-N= 2.123758730448D+01 E-N=-8.222307748656D+02 KE= 3.237295096466D+02 + Symmetry AG KE= 1.385653320700D+02 + Symmetry B1G KE= 8.461485243276D-36 + Symmetry B2G KE= 1.178411716712D+01 + Symmetry B3G KE= 1.178411716712D+01 + Symmetry AU KE= 4.438791352672D-35 + Symmetry B1U KE= 1.380483779412D+02 + Symmetry B2U KE= 1.177378265056D+01 + Symmetry B3U KE= 1.177378265056D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 (SGU)--O -40.464245 56.275072 - 2 (SGG)--O -40.464245 56.275073 - 3 (SGG)--O -2.784368 6.841420 - 4 (SGU)--O -2.784218 6.843744 - 5 (SGG)--O -1.506638 5.874345 - 6 (PIU)--O -1.505049 5.888222 - 7 (PIU)--O -1.505049 5.888222 - 8 (PIG)--O -1.504712 5.894493 - 9 (PIG)--O -1.504712 5.894493 - 10 (SGU)--O -1.504405 5.907545 - 11 (SGG)--O -0.167195 0.292048 - 12 (SGU)--V 0.002691 0.111978 - 13 (PIU)--V 0.021830 0.056401 - 14 (PIU)--V 0.021830 0.056401 - 15 (SGG)--V 0.031696 0.064861 - 16 (PIG)--V 0.040936 0.049982 - 17 (PIG)--V 0.040936 0.049982 - 18 (SGU)--V 0.049913 0.140927 - 19 (PIU)--V 0.086106 0.166012 - 20 (PIU)--V 0.086106 0.166012 - 21 (SGG)--V 0.089913 0.221395 - 22 (SGU)--V 0.116954 0.141673 - 23 (PIG)--V 0.122454 0.188328 - 24 (PIG)--V 0.122454 0.188328 - 25 (SGG)--V 0.122485 0.280520 - 26 (DLTG)--V 0.167798 0.184967 - 27 (DLTG)--V 0.167798 0.184967 - 28 (SGU)--V 0.188857 0.420563 - 29 (PIU)--V 0.196818 0.230637 - 30 (PIU)--V 0.196818 0.230637 - 31 (DLTU)--V 0.216611 0.234236 - 32 (DLTU)--V 0.216611 0.234236 - 33 (SGG)--V 0.263874 0.422275 - 34 (PIG)--V 0.277332 0.299737 - 35 (PIG)--V 0.277332 0.299737 - 36 (SGU)--V 0.296794 0.530074 - 37 (SGG)--V 0.307304 0.563944 - 38 (PIU)--V 0.321459 0.671619 - 39 (PIU)--V 0.321459 0.671619 - 40 (PIG)--V 0.353191 0.738361 - 41 (PIG)--V 0.353191 0.738361 - 42 (SGU)--V 0.479212 0.892969 - 43 (PIU)--V 0.503971 0.614957 - 44 (PIU)--V 0.503971 0.614957 - 45 (DLTG)--V 0.518237 0.603540 - 46 (DLTG)--V 0.518237 0.603540 - 47 (PHIU)--V 0.552310 0.598919 - 48 (PHIU)--V 0.552310 0.598919 - 49 (DLTG)--V 0.557247 0.626462 - 50 (DLTG)--V 0.557247 0.626462 - 51 (SGG)--V 0.561218 0.688659 - 52 (DLTU)--V 0.563051 0.670523 - 53 (DLTU)--V 0.563051 0.670523 - 54 (PHIG)--V 0.614755 0.665251 - 55 (PHIG)--V 0.614755 0.665251 - 56 (PIG)--V 0.625405 0.734864 - 57 (PIG)--V 0.625405 0.734864 - 58 (SGG)--V 0.662168 0.892088 - 59 (SGU)--V 0.680214 0.777330 - 60 (PIU)--V 0.688574 0.760578 - 61 (PIU)--V 0.688574 0.760578 - 62 (DLTU)--V 0.727371 0.786448 - 63 (DLTU)--V 0.727371 0.786448 - 64 (PIG)--V 0.891905 1.045686 - 65 (PIG)--V 0.891905 1.045686 - 66 (SGU)--V 1.001618 1.872225 - 67 (SGG)--V 1.845650 5.995926 - 68 (SGU)--V 2.257193 6.099894 - Total kinetic energy from orbitals= 3.237493536632D+02 + 1 (SGU)--O -40.465834 56.275150 + 2 (SGG)--O -40.465834 56.275151 + 3 (SGG)--O -2.784858 6.842466 + 4 (SGU)--O -2.784709 6.845052 + 5 (SGG)--O -1.506996 5.871178 + 6 (PIU)--O -1.505498 5.886891 + 7 (PIU)--O -1.505498 5.886891 + 8 (PIG)--O -1.505161 5.892059 + 9 (PIG)--O -1.505161 5.892059 + 10 (SGU)--O -1.504765 5.903987 + 11 (SGG)--O -0.167378 0.293870 + 12 (SGU)--V 0.002871 0.110472 + 13 (PIU)--V 0.021831 0.055130 + 14 (PIU)--V 0.021831 0.055130 + 15 (SGG)--V 0.031591 0.064190 + 16 (PIG)--V 0.040916 0.049533 + 17 (PIG)--V 0.040916 0.049533 + 18 (SGU)--V 0.049918 0.142754 + 19 (PIU)--V 0.085960 0.168087 + 20 (PIU)--V 0.085960 0.168087 + 21 (SGG)--V 0.089121 0.217110 + 22 (SGU)--V 0.116042 0.141312 + 23 (SGG)--V 0.120245 0.253396 + 24 (PIG)--V 0.122312 0.189574 + 25 (PIG)--V 0.122312 0.189574 + 26 (DLTG)--V 0.167682 0.185082 + 27 (DLTG)--V 0.167682 0.185082 + 28 (SGU)--V 0.187495 0.412599 + 29 (PIU)--V 0.196577 0.230664 + 30 (PIU)--V 0.196577 0.230664 + 31 (DLTU)--V 0.216484 0.234318 + 32 (DLTU)--V 0.216484 0.234318 + 33 (SGG)--V 0.262091 0.402221 + 34 (PIG)--V 0.277238 0.300066 + 35 (PIG)--V 0.277238 0.300066 + 36 (SGU)--V 0.287339 0.455051 + 37 (SGG)--V 0.305588 0.574102 + 38 (PIU)--V 0.318882 0.639265 + 39 (PIU)--V 0.318882 0.639265 + 40 (PIG)--V 0.351198 0.714451 + 41 (PIG)--V 0.351198 0.714451 + 42 (SGU)--V 0.477822 0.899401 + 43 (PIU)--V 0.501474 0.620393 + 44 (PIU)--V 0.501474 0.620393 + 45 (DLTG)--V 0.516227 0.610666 + 46 (DLTG)--V 0.516227 0.610666 + 47 (PHIU)--V 0.552392 0.598953 + 48 (PHIU)--V 0.552392 0.598953 + 49 (SGG)--V 0.554688 0.700135 + 50 (DLTG)--V 0.556847 0.626826 + 51 (DLTG)--V 0.556847 0.626826 + 52 (DLTU)--V 0.560192 0.678832 + 53 (DLTU)--V 0.560192 0.678832 + 54 (PHIG)--V 0.614838 0.665292 + 55 (PHIG)--V 0.614838 0.665292 + 56 (PIG)--V 0.622532 0.743428 + 57 (PIG)--V 0.622532 0.743428 + 58 (SGG)--V 0.646401 0.957665 + 59 (SGU)--V 0.674126 0.758870 + 60 (PIU)--V 0.688363 0.759681 + 61 (PIU)--V 0.688363 0.759681 + 62 (DLTU)--V 0.727319 0.786807 + 63 (DLTU)--V 0.727319 0.786807 + 64 (PIG)--V 0.888970 1.077290 + 65 (PIG)--V 0.888970 1.077290 + 66 (SGU)--V 0.986076 1.910729 + 67 (SGG)--V 1.159054 2.908279 + 68 (SGU)--V 1.224593 2.952047 + 69 (PIU)--V 1.728823 4.324128 + 70 (PIU)--V 1.728823 4.324128 + 71 (PIG)--V 1.792960 4.324962 + 72 (PIG)--V 1.792960 4.324962 + 73 (SGG)--V 1.869153 4.441881 + 74 (SGU)--V 2.216796 4.475188 + 75 (DLTG)--V 3.504660 5.431876 + 76 (DLTG)--V 3.504660 5.431876 + 77 (PIU)--V 3.505201 5.432951 + 78 (PIU)--V 3.505201 5.432951 + 79 (DLTU)--V 3.514948 5.441461 + 80 (DLTU)--V 3.514948 5.441461 + 81 (SGG)--V 3.535243 5.469084 + 82 (PIG)--V 3.556565 5.479971 + 83 (PIG)--V 3.556565 5.479971 + 84 (SGU)--V 3.669881 5.620295 + 85 (SGG)--V 5.002411 11.154651 + 86 (SGU)--V 5.085694 11.294650 + 87 (PIU)--V 8.393915 20.298046 + 88 (PIU)--V 8.393915 20.298046 + 89 (PIG)--V 8.439121 20.335988 + 90 (PIG)--V 8.439121 20.335988 + 91 (SGG)--V 8.499369 20.371878 + 92 (SGU)--V 8.751944 20.557334 + 93 (DLTG)--V 12.498358 15.594870 + 94 (DLTG)--V 12.498358 15.594870 + 95 (PHIU)--V 12.498411 15.594909 + 96 (PHIU)--V 12.498411 15.594909 + 97 (PHIG)--V 12.498831 15.595318 + 98 (PHIG)--V 12.498831 15.595318 + 99 (SGU)--V 12.499190 15.595786 + 100 (PIU)--V 12.499762 15.596278 + 101 (PIU)--V 12.499762 15.596278 + 102 (DLTU)--V 12.499800 15.596274 + 103 (DLTU)--V 12.499800 15.596274 + 104 (PIG)--V 12.501058 15.597592 + 105 (PIG)--V 12.501058 15.597592 + 106 (SGG)--V 12.501477 15.598527 + 107 (DLTG)--V 14.705475 21.780936 + 108 (DLTG)--V 14.705475 21.780936 + 109 (PIU)--V 14.705774 21.781222 + 110 (PIU)--V 14.705774 21.781222 + 111 (DLTU)--V 14.711325 21.785753 + 112 (DLTU)--V 14.711325 21.785753 + 113 (SGG)--V 14.723037 21.796365 + 114 (PIG)--V 14.734465 21.804991 + 115 (PIG)--V 14.734465 21.804991 + 116 (SGU)--V 14.791653 21.856613 + 117 (SGG)--V 25.676159 74.513544 + 118 (SGU)--V 25.971996 75.122731 + Total kinetic energy from orbitals= 3.237295096466D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 @@ -3456,18 +8518,21 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Tue Apr 9 13:25:37 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\ - #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1 - \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71455 - 99\MP2=-323.758687\MP3=-323.7640891\PUHF=-323.7145599\PMP2-0=-323.7586 - 87\MP4SDQ=-323.7666854\CCSD=-323.7681173\CCSD(T)=-323.7690835\RMSD=8.7 - 20e-09\PG=D*H [C*(Na1.Na1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na2\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Na\Na, + 1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.714737\MP2=- + 324.2668083\MP3=-324.2773406\PUHF=-323.714737\PMP2-0=-324.2668083\MP4S + DQ=-324.2802465\CCSD=-324.2809058\CCSD(T)=-324.2886759\RMSD=2.970e-09\ + PG=D*H [C*(Na1.Na1)]\\@ - THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD - FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE - Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds. - File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 20:29:32 2019. + A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG + WHICH IS BUT SAYING IN OTHER WORDS, + THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. + + -- JONATHAN SWIFT + Job cpu time: 0 days 0 hours 14 minutes 42.9 seconds. + File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 13:25:38 2019. diff --git a/G09/Mixed_core/Molecules/vtz/NaCl.out b/G09/Mixed_core/Molecules/vtz/NaCl.out index dba8008..90c7023 100644 --- a/G09/Mixed_core/Molecules/vtz/NaCl.out +++ b/G09/Mixed_core/Molecules/vtz/NaCl.out @@ -1,9 +1,11 @@ Entering Gaussian System, Link 0=g09 Input=NaCl.inp Output=NaCl.out + AtFile(1): Na.gbs + AtFile(1): Cl.gbs Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42498/Gau-71040.inp" -scrdir="/mnt/beegfs/tmpdir/42498/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 71041. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-36438.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36439. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,24 +78,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 1-Apr-2019 + 9-Apr-2019 ****************************************** - %mem=100GB - %nproc=24 - Will use up to 24 processors via shared memory. - -------------------------------------------------- - #p ROCCSD(T,Window=(7,0)) cc-pVTZ pop=full gfprint - -------------------------------------------------- + ---------------------------------------------- + #p ROCCSD(T,Window=(7,0)) GEN pop=full gfprint + ---------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 3/5=7,11=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=91,37=7/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 2.0 + Leave Link 1 at Tue Apr 9 13:25:38 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -119,7 +118,7 @@ NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 - Leave Link 101 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 1.2 + Leave Link 101 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -144,11 +143,178 @@ 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 - Leave Link 202 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 0.3 + Leave Link 202 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) + General basis read from cards: (5D, 7F) + Centers: 1 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05 + Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04 + Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04 + Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03 + Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02 + Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02 + Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02 + Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01 + Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01 + Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01 + Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01 + Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03 + Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04 + Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06 + Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05 + Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04 + Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04 + Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03 + Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03 + Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02 + Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02 + Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01 + Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01 + Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02 + Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01 + Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01 + Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07 + Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06 + Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05 + Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04 + Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04 + Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03 + Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03 + Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03 + Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02 + Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02 + Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03 + Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02 + Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01 + Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01 + S 1 1.00 + Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03 + Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02 + Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02 + Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01 + Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01 + Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01 + Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01 + Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04 + Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03 + Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03 + Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02 + Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02 + Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02 + Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02 + Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01 + P 1 1.00 + Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00 + **** + Centers: 2 + S 13 1.00 + Exponent= 4.5610000000D+05 Coefficients= 4.9297000000D-05 + Exponent= 6.8330000000D+04 Coefficients= 3.8302900000D-04 + Exponent= 1.5550000000D+04 Coefficients= 2.0085400000D-03 + Exponent= 4.4050000000D+03 Coefficients= 8.3855800000D-03 + Exponent= 1.4390000000D+03 Coefficients= 2.9470300000D-02 + Exponent= 5.2040000000D+02 Coefficients= 8.7832500000D-02 + Exponent= 2.0310000000D+02 Coefficients= 2.1147300000D-01 + Exponent= 8.3960000000D+01 Coefficients= 3.6536400000D-01 + Exponent= 3.6200000000D+01 Coefficients= 3.4088400000D-01 + Exponent= 1.5830000000D+01 Coefficients= 1.0213300000D-01 + Exponent= 6.3340000000D+00 Coefficients= 3.1167500000D-03 + Exponent= 2.6940000000D+00 Coefficients= 1.0575100000D-03 + Exponent= 4.3130000000D-01 Coefficients= 1.5613600000D-04 + S 13 1.00 + Exponent= 4.5610000000D+05 Coefficients= -1.3830400000D-05 + Exponent= 6.8330000000D+04 Coefficients= -1.0727900000D-04 + Exponent= 1.5550000000D+04 Coefficients= -5.6508300000D-04 + Exponent= 4.4050000000D+03 Coefficients= -2.3613500000D-03 + Exponent= 1.4390000000D+03 Coefficients= -8.4588600000D-03 + Exponent= 5.2040000000D+02 Coefficients= -2.5963800000D-02 + Exponent= 2.0310000000D+02 Coefficients= -6.8636200000D-02 + Exponent= 8.3960000000D+01 Coefficients= -1.4187400000D-01 + Exponent= 3.6200000000D+01 Coefficients= -1.9931900000D-01 + Exponent= 1.5830000000D+01 Coefficients= -1.9566200000D-02 + Exponent= 6.3340000000D+00 Coefficients= 4.9974100000D-01 + Exponent= 2.6940000000D+00 Coefficients= 5.6373600000D-01 + Exponent= 4.3130000000D-01 Coefficients= -8.3509100000D-03 + S 13 1.00 + Exponent= 4.5610000000D+05 Coefficients= 4.1854600000D-06 + Exponent= 6.8330000000D+04 Coefficients= 3.2439500000D-05 + Exponent= 1.5550000000D+04 Coefficients= 1.7110500000D-04 + Exponent= 4.4050000000D+03 Coefficients= 7.1417600000D-04 + Exponent= 1.4390000000D+03 Coefficients= 2.5670500000D-03 + Exponent= 5.2040000000D+02 Coefficients= 7.8855200000D-03 + Exponent= 2.0310000000D+02 Coefficients= 2.1086700000D-02 + Exponent= 8.3960000000D+01 Coefficients= 4.4226400000D-02 + Exponent= 3.6200000000D+01 Coefficients= 6.5167000000D-02 + Exponent= 1.5830000000D+01 Coefficients= 6.0301200000D-03 + Exponent= 6.3340000000D+00 Coefficients= -2.0649500000D-01 + Exponent= 2.6940000000D+00 Coefficients= -4.0587100000D-01 + Exponent= 4.3130000000D-01 Coefficients= 7.2566100000D-01 + S 1 1.00 + Exponent= 9.7680000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.6250000000D-01 Coefficients= 1.0000000000D+00 + P 7 1.00 + Exponent= 6.6330000000D+02 Coefficients= 2.4044800000D-03 + Exponent= 1.5680000000D+02 Coefficients= 1.9214800000D-02 + Exponent= 4.9980000000D+01 Coefficients= 8.8509700000D-02 + Exponent= 1.8420000000D+01 Coefficients= 2.5602000000D-01 + Exponent= 7.2400000000D+00 Coefficients= 4.3692700000D-01 + Exponent= 2.9220000000D+00 Coefficients= 3.5033400000D-01 + Exponent= 3.8180000000D-01 Coefficients= -4.5842300000D-03 + P 7 1.00 + Exponent= 6.6330000000D+02 Coefficients= -6.5214500000D-04 + Exponent= 1.5680000000D+02 Coefficients= -5.1944500000D-03 + Exponent= 4.9980000000D+01 Coefficients= -2.4693800000D-02 + Exponent= 1.8420000000D+01 Coefficients= -7.2816700000D-02 + Exponent= 7.2400000000D+00 Coefficients= -1.3403000000D-01 + Exponent= 2.9220000000D+00 Coefficients= -9.4774200000D-02 + Exponent= 3.8180000000D-01 Coefficients= 5.6466700000D-01 + P 1 1.00 + Exponent= 1.0220000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.3010000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0460000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.4400000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 7.0600000000D-01 Coefficients= 1.0000000000D+00 + **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 26 primitive shells out of 125 were deleted. + Ernie: 26 primitive shells out of 132 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 0.4230000000D+06 0.1806633663D-04 @@ -188,7 +354,11 @@ 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 0.2382000000D-01 0.1000000000D+01 - Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.708584379981 + 0.4189000000D+01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 -2.708584379981 + 0.6260000000D+00 0.1000000000D+01 + Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 @@ -196,7 +366,7 @@ 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 - Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 @@ -204,84 +374,94 @@ 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 - Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 -2.708584379981 0.3734000000D-01 0.1000000000D+01 - Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.708584379981 0.1500000000D-01 0.1000000000D+01 - Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 -2.708584379981 + 0.1569000000D+01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 -2.708584379981 + 0.5120000000D+00 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 -2.708584379981 0.1367000000D+00 0.1000000000D+01 - Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 -2.708584379981 0.6360000000D-01 0.1000000000D+01 - Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 -2.708584379981 + Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 -2.708584379981 + 0.5404000000D+01 0.1000000000D+01 + Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.708584379981 + 0.1530000000D+01 0.1000000000D+01 + Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 -2.708584379981 0.1397000000D+00 0.1000000000D+01 - Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 1.752613422340 - 0.4561000000D+06 0.4932294768D-04 - 0.6833000000D+05 0.3832079673D-03 - 0.1555000000D+05 0.2009478156D-02 + Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 -2.708584379981 + 0.3465000000D+01 0.1000000000D+01 + Atom Cl2 Shell 20 S 11 bf 60 - 60 0.000000000000 0.000000000000 1.752613422340 + 0.4561000000D+06 0.4931994985D-04 + 0.6833000000D+05 0.3832069654D-03 + 0.1555000000D+05 0.2009478163D-02 0.4405000000D+04 0.8389501239D-02 - 0.1439000000D+04 0.2948439505D-01 - 0.5204000000D+03 0.8787599479D-01 + 0.1439000000D+04 0.2948439504D-01 + 0.5204000000D+03 0.8787599478D-01 0.2031000000D+03 0.2115897588D+00 - 0.8396000000D+02 0.3656115543D+00 - 0.3620000000D+02 0.3412463497D+00 + 0.8396000000D+02 0.3656115542D+00 + 0.3620000000D+02 0.3412463495D+00 0.1583000000D+02 0.1021625703D+00 - 0.6334000000D+01 0.2142499488D-02 - Atom Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 1.752613422340 - 0.4405000000D+04 -0.2217479249D-05 - 0.1439000000D+04 -0.1711897081D-03 - 0.5204000000D+03 -0.1279228461D-02 - 0.2031000000D+03 -0.9329562653D-02 - 0.8396000000D+02 -0.3989100624D-01 - 0.3620000000D+02 -0.1055360847D+00 - 0.1583000000D+02 0.9362024461D-02 - 0.6334000000D+01 0.5105111402D+00 - 0.2694000000D+01 0.5731507365D+00 - Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 1.752613422340 - 0.1439000000D+04 0.4039492452D-05 - 0.2031000000D+03 0.2124817652D-03 - 0.8396000000D+02 0.8594844525D-03 - 0.3620000000D+02 0.4632481592D-02 - 0.1583000000D+02 0.4473434898D-03 - 0.6334000000D+01 -0.7384382448D-01 - 0.2694000000D+01 -0.3622719942D+00 - 0.4313000000D+00 0.1166203372D+01 - Atom Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 1.752613422340 + 0.6334000000D+01 0.2142500341D-02 + Atom Cl2 Shell 21 S 9 bf 61 - 61 0.000000000000 0.000000000000 1.752613422340 + 0.4405000000D+04 -0.2204447291D-05 + 0.1439000000D+04 -0.1711436735D-03 + 0.5204000000D+03 -0.1279090931D-02 + 0.2031000000D+03 -0.9329228843D-02 + 0.8396000000D+02 -0.3989041931D-01 + 0.3620000000D+02 -0.1055355078D+00 + 0.1583000000D+02 0.9362179729D-02 + 0.6334000000D+01 0.5105109260D+00 + 0.2694000000D+01 0.5731504921D+00 + Atom Cl2 Shell 22 S 8 bf 62 - 62 0.000000000000 0.000000000000 1.752613422340 + 0.1439000000D+04 0.4124162199D-05 + 0.2031000000D+03 0.2104155934D-03 + 0.8396000000D+02 0.8480710786D-03 + 0.3620000000D+02 0.4599171473D-02 + 0.1583000000D+02 0.4508898864D-03 + 0.6334000000D+01 -0.7367222261D-01 + 0.2694000000D+01 -0.3620654654D+00 + 0.4313000000D+00 0.1166145419D+01 + Atom Cl2 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 1.752613422340 0.9768000000D+00 0.1000000000D+01 - Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 1.752613422340 0.1625000000D+00 0.1000000000D+01 - Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 1.752613422340 - 0.6633000000D+03 0.2472064025D-02 + Atom Cl2 Shell 25 P 6 bf 65 - 67 0.000000000000 0.000000000000 1.752613422340 + 0.6633000000D+03 0.2472064066D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 - Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 1.752613422340 - 0.1568000000D+03 0.3034278089D-04 - 0.4998000000D+02 -0.1224758259D-02 - 0.1842000000D+02 -0.6014297716D-02 - 0.7240000000D+01 -0.2764013227D-01 - 0.2922000000D+01 0.4351056122D-03 - 0.3818000000D+00 0.1003072725D+01 - Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 26 P 6 bf 68 - 70 0.000000000000 0.000000000000 1.752613422340 + 0.1568000000D+03 0.3027166250D-04 + 0.4998000000D+02 -0.1225086593D-02 + 0.1842000000D+02 -0.6015248783D-02 + 0.7240000000D+01 -0.2764176479D-01 + 0.2922000000D+01 0.4338088816D-03 + 0.3818000000D+00 0.1003073285D+01 + Atom Cl2 Shell 27 P 1 bf 71 - 73 0.000000000000 0.000000000000 1.752613422340 0.1022000000D+01 0.1000000000D+01 - Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 28 P 1 bf 74 - 76 0.000000000000 0.000000000000 1.752613422340 0.1301000000D+00 0.1000000000D+01 - Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 1.752613422340 0.1046000000D+01 0.1000000000D+01 - Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 1.752613422340 0.3440000000D+00 0.1000000000D+01 - Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 1.752613422340 + Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 1.752613422340 0.7060000000D+00 0.1000000000D+01 - There are 36 symmetry adapted cartesian basis functions of A1 symmetry. - There are 6 symmetry adapted cartesian basis functions of A2 symmetry. - There are 18 symmetry adapted cartesian basis functions of B1 symmetry. - There are 18 symmetry adapted cartesian basis functions of B2 symmetry. - There are 30 symmetry adapted basis functions of A1 symmetry. - There are 6 symmetry adapted basis functions of A2 symmetry. - There are 16 symmetry adapted basis functions of B1 symmetry. - There are 16 symmetry adapted basis functions of B2 symmetry. - 68 basis functions, 197 primitive gaussians, 78 cartesian basis functions + There are 49 symmetry adapted cartesian basis functions of A1 symmetry. + There are 9 symmetry adapted cartesian basis functions of A2 symmetry. + There are 25 symmetry adapted cartesian basis functions of B1 symmetry. + There are 25 symmetry adapted cartesian basis functions of B2 symmetry. + There are 40 symmetry adapted basis functions of A1 symmetry. + There are 9 symmetry adapted basis functions of A2 symmetry. + There are 22 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 93 basis functions, 227 primitive gaussians, 108 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.9169936609 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 @@ -291,17 +471,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 1.2 + Leave Link 301 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.1 (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. - NBasis= 68 RedAO= T EigKep= 8.76D-03 NBF= 30 6 16 16 - NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 16 16 - Leave Link 302 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 4.5 + NBasis= 93 RedAO= T EigKep= 3.26D-03 NBF= 40 9 22 22 + NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 40 9 22 22 + Leave Link 302 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 0.7 + Leave Link 303 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -312,7 +492,7 @@ 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= -620.824408956473 + Harris En= -620.833685965800 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) @@ -320,19 +500,22 @@ Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) - (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) - (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) - (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) - (PI) (SG) (SG) + (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Mon Apr 1 16:58:29 2019, MaxMem= 13421772800 cpu: 5.0 + Leave Link 401 at Tue Apr 9 13:25:39 2019, MaxMem= 33554432 cpu: 0.2 (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=4814092. - IVT= 39322 IEndB= 39322 NGot= 13421772800 MDV= 13420295849 - LenX= 13420295849 LenY= 13420289324 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=12082425. + IVT= 55071 IEndB= 55071 NGot= 33554432 MDV= 28566849 + LenX= 28566849 LenY= 28554744 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. @@ -340,141 +523,141 @@ 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -621.400748040862 - DIIS: error= 6.96D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -621.400748040862 IErMin= 1 ErrMin= 6.96D-02 - ErrMax= 6.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 - IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 + E= -621.391866555058 + DIIS: error= 6.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.391866555058 IErMin= 1 ErrMin= 6.83D-02 + ErrMax= 6.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-01 BMatP= 2.96D-01 + IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 - Gap= 0.293 Goal= None Shift= 0.000 - GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Gap= 0.294 Goal= None Shift= 0.000 + GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 - RMSDP=4.25D-03 MaxDP=7.69D-02 OVMax= 7.06D-02 + RMSDP=2.68D-03 MaxDP=6.53D-02 OVMax= 7.28D-02 Cycle 2 Pass 1 IDiag 1: - E= -621.428132097085 Delta-E= -0.027384056223 Rises=F Damp=T - DIIS: error= 3.67D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -621.428132097085 IErMin= 2 ErrMin= 3.67D-02 - ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.66D-01 - IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01 - Coeff-Com: -0.949D+00 0.195D+01 + E= -621.423971180393 Delta-E= -0.032104625335 Rises=F Damp=T + DIIS: error= 3.59D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.423971180393 IErMin= 2 ErrMin= 3.59D-02 + ErrMax= 3.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-02 BMatP= 2.96D-01 + IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01 + Coeff-Com: -0.955D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.601D+00 0.160D+01 - Gap= 0.339 Goal= None Shift= 0.000 - RMSDP=1.81D-03 MaxDP=3.49D-02 DE=-2.74D-02 OVMax= 2.11D-02 + Coeff: -0.612D+00 0.161D+01 + Gap= 0.341 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=3.38D-02 DE=-3.21D-02 OVMax= 2.20D-02 Cycle 3 Pass 1 IDiag 1: - E= -621.453475991963 Delta-E= -0.025343894878 Rises=F Damp=F - DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -621.453475991963 IErMin= 3 ErrMin= 1.18D-03 - ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 4.20D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 - Coeff-Com: -0.121D+00 0.239D+00 0.881D+00 + E= -621.454338717382 Delta-E= -0.030367536989 Rises=F Damp=F + DIIS: error= 1.74D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.454338717382 IErMin= 3 ErrMin= 1.74D-03 + ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 7.65D-02 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 + Coeff-Com: -0.111D+00 0.199D+00 0.912D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.119D+00 0.236D+00 0.883D+00 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=9.60D-05 MaxDP=1.08D-03 DE=-2.53D-02 OVMax= 2.03D-03 + Coeff: -0.109D+00 0.196D+00 0.914D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=1.82D-03 DE=-3.04D-02 OVMax= 2.58D-03 Cycle 4 Pass 1 IDiag 1: - E= -621.453536627745 Delta-E= -0.000060635783 Rises=F Damp=F - DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -621.453536627745 IErMin= 4 ErrMin= 1.55D-04 - ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 9.21D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 - Coeff-Com: 0.101D-01-0.223D-01-0.118D+00 0.113D+01 + E= -621.454442050879 Delta-E= -0.000103333497 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.454442050879 IErMin= 4 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 2.12D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: 0.750D-02-0.159D-01-0.573D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.101D-01-0.223D-01-0.117D+00 0.113D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=2.71D-05 MaxDP=3.84D-04 DE=-6.06D-05 OVMax= 9.37D-04 + Coeff: 0.749D-02-0.158D-01-0.572D-01 0.107D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=2.62D-05 MaxDP=5.43D-04 DE=-1.03D-04 OVMax= 9.09D-04 Cycle 5 Pass 1 IDiag 1: - E= -621.453538870287 Delta-E= -0.000002242541 Rises=F Damp=F - DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -621.453538870287 IErMin= 5 ErrMin= 3.25D-05 - ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.14D-06 + E= -621.454444484948 Delta-E= -0.000002434069 Rises=F Damp=F + DIIS: error= 3.45D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.454444484948 IErMin= 5 ErrMin= 3.45D-05 + ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 - Coeff: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=9.48D-06 MaxDP=1.64D-04 DE=-2.24D-06 OVMax= 3.72D-04 + Coeff-Com: 0.505D-03-0.627D-03-0.375D-02-0.141D+00 0.114D+01 + Coeff: 0.505D-03-0.627D-03-0.375D-02-0.141D+00 0.114D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=7.52D-06 MaxDP=1.48D-04 DE=-2.43D-06 OVMax= 3.61D-04 Cycle 6 Pass 1 IDiag 1: - E= -621.453539071604 Delta-E= -0.000000201317 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -621.453539071604 IErMin= 6 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.14D-08 + E= -621.454444722861 Delta-E= -0.000000237913 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.454444722861 IErMin= 6 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 - Coeff: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=2.33D-06 MaxDP=4.45D-05 DE=-2.01D-07 OVMax= 9.39D-05 + Coeff-Com: -0.218D-03 0.531D-03 0.196D-02-0.562D-01 0.160D-01 0.104D+01 + Coeff: -0.218D-03 0.531D-03 0.196D-02-0.562D-01 0.160D-01 0.104D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=2.29D-06 MaxDP=5.73D-05 DE=-2.38D-07 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: - E= -621.453539082533 Delta-E= -0.000000010929 Rises=F Damp=F - DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -621.453539082533 IErMin= 7 ErrMin= 2.05D-06 - ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.19D-09 + E= -621.454444744752 Delta-E= -0.000000021892 Rises=F Damp=F + DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.454444744752 IErMin= 7 ErrMin= 2.73D-06 + ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 6.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 - Coeff-Com: 0.122D+01 - Coeff: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 - Coeff: 0.122D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=6.70D-07 MaxDP=1.32D-05 DE=-1.09D-08 OVMax= 2.56D-05 + Coeff-Com: -0.188D-04-0.857D-05 0.169D-03 0.193D-01-0.100D+00-0.117D+00 + Coeff-Com: 0.120D+01 + Coeff: -0.188D-04-0.857D-05 0.169D-03 0.193D-01-0.100D+00-0.117D+00 + Coeff: 0.120D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=1.99D-05 DE=-2.19D-08 OVMax= 4.24D-05 Cycle 8 Pass 1 IDiag 1: - E= -621.453539083214 Delta-E= -0.000000000681 Rises=F Damp=F - DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -621.453539083214 IErMin= 8 ErrMin= 3.97D-07 - ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.05D-10 + E= -621.454444746500 Delta-E= -0.000000001748 Rises=F Damp=F + DIIS: error= 4.13D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.454444746500 IErMin= 8 ErrMin= 4.13D-07 + ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 - Coeff-Com: -0.202D+00 0.120D+01 - Coeff: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 - Coeff: -0.202D+00 0.120D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.81D-10 OVMax= 3.12D-06 + Coeff-Com: 0.276D-04-0.503D-04-0.160D-03-0.119D-03 0.101D-01-0.995D-02 + Coeff-Com: -0.143D+00 0.114D+01 + Coeff: 0.276D-04-0.503D-04-0.160D-03-0.119D-03 0.101D-01-0.995D-02 + Coeff: -0.143D+00 0.114D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=8.97D-08 MaxDP=2.27D-06 DE=-1.75D-09 OVMax= 5.06D-06 Cycle 9 Pass 1 IDiag 1: - E= -621.453539083225 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 5.46D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -621.453539083225 IErMin= 9 ErrMin= 5.46D-08 - ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.58D-12 + E= -621.454444746528 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.454444746528 IErMin= 9 ErrMin= 1.42D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 - Coeff-Com: 0.481D-01-0.413D+00 0.136D+01 - Coeff: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 - Coeff: 0.481D-01-0.413D+00 0.136D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.11D-11 OVMax= 6.54D-07 + Coeff-Com: 0.324D-05-0.349D-05-0.441D-05-0.132D-02 0.735D-02 0.836D-02 + Coeff-Com: -0.999D-01 0.142D+00 0.943D+00 + Coeff: 0.324D-05-0.349D-05-0.441D-05-0.132D-02 0.735D-02 0.836D-02 + Coeff: -0.999D-01 0.142D+00 0.943D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.97D-08 MaxDP=4.32D-07 DE=-2.82D-11 OVMax= 1.10D-06 Cycle 10 Pass 1 IDiag 1: - E= -621.453539083225 Delta-E= 0.000000000001 Rises=F Damp=F - DIIS: error= 6.84D-09 at cycle 10 NSaved= 10. - NSaved=10 IEnMin= 9 EnMin= -621.453539083225 IErMin=10 ErrMin= 6.84D-09 - ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 1.13D-13 + E= -621.454444746530 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.53D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.454444746530 IErMin=10 ErrMin= 3.53D-08 + ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 9.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 - Coeff-Com: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 - Coeff: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 - Coeff: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 - Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=2.44D-09 MaxDP=4.09D-08 DE= 6.82D-13 OVMax= 9.89D-08 + Coeff-Com: -0.965D-06 0.167D-05 0.185D-05 0.106D-03-0.986D-03-0.460D-04 + Coeff-Com: 0.127D-01-0.555D-01-0.103D+00 0.115D+01 + Coeff: -0.965D-06 0.167D-05 0.185D-05 0.106D-03-0.986D-03-0.460D-04 + Coeff: 0.127D-01-0.555D-01-0.103D+00 0.115D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=4.79D-09 MaxDP=1.16D-07 DE=-1.59D-12 OVMax= 3.57D-07 - SCF Done: E(ROHF) = -621.453539083 A.U. after 10 cycles - NFock= 10 Conv=0.24D-08 -V/T= 1.9999 + SCF Done: E(ROHF) = -621.454444747 A.U. after 10 cycles + NFock= 10 Conv=0.48D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 - KE= 6.215026230719D+02 PE=-1.570713558467D+03 EE= 2.858404026512D+02 + KE= 6.214797698940D+02 PE=-1.570671766857D+03 EE= 2.858205585554D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Apr 1 16:58:30 2019, MaxMem= 13421772800 cpu: 20.1 + Leave Link 502 at Tue Apr 9 13:25:41 2019, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -486,34 +669,40 @@ 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 - Range of M.O.s used for correlation: 7 68 - NBasis= 68 NAE= 14 NBE= 14 NFC= 6 NFV= 0 - NROrb= 62 NOA= 8 NOB= 8 NVA= 54 NVB= 54 - Singles contribution to E2= -0.1435345582D-15 - Leave Link 801 at Mon Apr 1 16:58:30 2019, MaxMem= 13421772800 cpu: 12.9 + Range of M.O.s used for correlation: 7 93 + NBasis= 93 NAE= 14 NBE= 14 NFC= 6 NFV= 0 + NROrb= 87 NOA= 8 NOB= 8 NVA= 79 NVB= 79 + + **** Warning!!: The largest alpha MO coefficient is 0.12861625D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12861625D+02 + + Singles contribution to E2= -0.6421360943D-14 + Leave Link 801 at Tue Apr 9 13:25:42 2019, MaxMem= 33554432 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 8 LenV= 13421423775 - LASXX= 219998 LTotXX= 219998 LenRXX= 219998 - LTotAB= 237312 MaxLAS= 1528176 LenRXY= 1528176 - NonZer= 1613984 LenScr= 2949120 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 4697294 + ModeAB= 2 MOrb= 8 LenV= 33105470 + LASXX= 628014 LTotXX= 628014 LenRXX= 628014 + LTotAB= 660540 MaxLAS= 4096656 LenRXY= 4096656 + NonZer= 4261608 LenScr= 6815744 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11540414 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 24 + DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 2 MOrb= 8 LenV= 13421423775 - LASXX= 219998 LTotXX= 219998 LenRXX= 1528176 - LTotAB= 179664 MaxLAS= 1528176 LenRXY= 179664 - NonZer= 1613984 LenScr= 2949120 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 4656960 + ModeAB= 2 MOrb= 8 LenV= 33105470 + LASXX= 628014 LTotXX= 628014 LenRXX= 4096656 + LTotAB= 543572 MaxLAS= 4096656 LenRXY= 543572 + NonZer= 4261608 LenScr= 6815744 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11455972 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 24 + DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. @@ -521,25 +710,25 @@ Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1040421373D-01 E2= -0.2643205569D-01 - alpha-beta T2 = 0.5662169363D-01 E2= -0.1589970803D+00 - beta-beta T2 = 0.1040421373D-01 E2= -0.2643205569D-01 - ANorm= 0.1037993315D+01 - E2 = -0.2118611917D+00 EUMP2 = -0.62166540027490D+03 + alpha-alpha T2 = 0.1343328221D-01 E2= -0.5990728901D-01 + alpha-beta T2 = 0.7227580258D-01 E2= -0.3452369166D+00 + beta-beta T2 = 0.1343328221D-01 E2= -0.5990728901D-01 + ANorm= 0.1048399908D+01 + E2 = -0.4650514946D+00 EUMP2 = -0.62191949624113D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62166540027D+03 - Leave Link 804 at Mon Apr 1 16:58:31 2019, MaxMem= 13421772800 cpu: 30.2 + E(PUHF)= -0.62145444475D+03 E(PMP2)= -0.62191949624D+03 + Leave Link 804 at Tue Apr 9 13:25:49 2019, MaxMem= 33554432 cpu: 6.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) - CIDS: MDV= 13421772800. + CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=4701513. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=12028842. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + NMat0= 1 NMatS0= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= @@ -550,111 +739,119 @@ NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - MP4(R+Q)= 0.23184453D-01 + MP4(R+Q)= 0.27524305D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 4.6073624D-02 conv= 1.00D-05. - RLE energy= -0.2065769456 - E3= -0.17765036D-01 EROMP3= -0.62168316531D+03 - E4(SDQ)= 0.76946718D-03 ROMP4(SDQ)= -0.62168239584D+03 + Norm of the A-vectors is 5.6169134D-02 conv= 1.00D-05. + RLE energy= -0.4582214321 + E3= -0.20592437D-01 EROMP3= -0.62194008868D+03 + E4(SDQ)= 0.49912187D-03 ROMP4(SDQ)= -0.62193958956D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.20644177 E(Corr)= -621.65998086 - NORM(A)= 0.10357625D+01 + DE(Corr)= -0.45811963 E(Corr)= -621.91256437 + NORM(A)= 0.10459790D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.9548142D-01 conv= 1.00D-05. - RLE energy= -0.2169696286 - DE(Corr)= -0.22402838 E(CORR)= -621.67756746 Delta=-1.76D-02 - NORM(A)= 0.10393830D+01 + Norm of the A-vectors is 2.4203496D-01 conv= 1.00D-05. + RLE energy= -0.4642172580 + DE(Corr)= -0.47850404 E(CORR)= -621.93294879 Delta=-2.04D-02 + NORM(A)= 0.10477012D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.0297365D-01 conv= 1.00D-05. - RLE energy= -0.2240178009 - DE(Corr)= -0.22615709 E(CORR)= -621.67969617 Delta=-2.13D-03 - NORM(A)= 0.10423022D+01 + Norm of the A-vectors is 1.8280025D-01 conv= 1.00D-05. + RLE energy= -0.4800558582 + DE(Corr)= -0.48000232 E(CORR)= -621.93444707 Delta=-1.50D-03 + NORM(A)= 0.10529883D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 4.5436698D-02 conv= 1.00D-05. - RLE energy= -0.2277050948 - DE(Corr)= -0.22750079 E(CORR)= -621.68103987 Delta=-1.34D-03 - NORM(A)= 0.10440366D+01 + Norm of the A-vectors is 4.8746714D-02 conv= 1.00D-05. + RLE energy= -0.4857709643 + DE(Corr)= -0.48344014 E(CORR)= -621.93788489 Delta=-3.44D-03 + NORM(A)= 0.10554063D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.0277501D-02 conv= 1.00D-05. - RLE energy= -0.2272821392 - DE(Corr)= -0.22834213 E(CORR)= -621.68188121 Delta=-8.41D-04 - NORM(A)= 0.10439239D+01 + Norm of the A-vectors is 1.5084555D-02 conv= 1.00D-05. + RLE energy= -0.4836941720 + DE(Corr)= -0.48490522 E(CORR)= -621.93934996 Delta=-1.47D-03 + NORM(A)= 0.10546815D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.1323436D-02 conv= 1.00D-05. - RLE energy= -0.2285197368 - DE(Corr)= -0.22826254 E(CORR)= -621.68180162 Delta= 7.96D-05 - NORM(A)= 0.10445280D+01 + Norm of the A-vectors is 9.4901097D-03 conv= 1.00D-05. + RLE energy= -0.4846625884 + DE(Corr)= -0.48443117 E(CORR)= -621.93887591 Delta= 4.74D-04 + NORM(A)= 0.10551225D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.1076461D-03 conv= 1.00D-05. - RLE energy= -0.2285137562 - DE(Corr)= -0.22851515 E(CORR)= -621.68205423 Delta=-2.53D-04 - NORM(A)= 0.10445370D+01 + Norm of the A-vectors is 1.5197682D-03 conv= 1.00D-05. + RLE energy= -0.4846584888 + DE(Corr)= -0.48465908 E(CORR)= -621.93910383 Delta=-2.28D-04 + NORM(A)= 0.10551364D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 5.2017766D-04 conv= 1.00D-05. - RLE energy= -0.2285144791 - DE(Corr)= -0.22851512 E(CORR)= -621.68205421 Delta= 2.38D-08 - NORM(A)= 0.10445364D+01 + Norm of the A-vectors is 7.2142890D-04 conv= 1.00D-05. + RLE energy= -0.4846585560 + DE(Corr)= -0.48466096 E(CORR)= -621.93910571 Delta=-1.88D-06 + NORM(A)= 0.10551385D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 1.9041049D-04 conv= 1.00D-05. - RLE energy= -0.2285146814 - DE(Corr)= -0.22851462 E(CORR)= -621.68205370 Delta= 5.04D-07 - NORM(A)= 0.10445380D+01 + Norm of the A-vectors is 1.9724038D-04 conv= 1.00D-05. + RLE energy= -0.4846592605 + DE(Corr)= -0.48465892 E(CORR)= -621.93910367 Delta= 2.04D-06 + NORM(A)= 0.10551388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 6.1680563D-05 conv= 1.00D-05. - RLE energy= -0.2285146297 - DE(Corr)= -0.22851462 E(CORR)= -621.68205371 Delta=-1.55D-09 - NORM(A)= 0.10445380D+01 + Norm of the A-vectors is 9.3550452D-05 conv= 1.00D-05. + RLE energy= -0.4846589442 + DE(Corr)= -0.48465908 E(CORR)= -621.93910383 Delta=-1.58D-07 + NORM(A)= 0.10551389D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 2.4727322D-05 conv= 1.00D-05. - RLE energy= -0.2285147107 - DE(Corr)= -0.22851470 E(CORR)= -621.68205378 Delta=-7.29D-08 - NORM(A)= 0.10445379D+01 + Norm of the A-vectors is 3.7393135D-05 conv= 1.00D-05. + RLE energy= -0.4846591663 + DE(Corr)= -0.48465912 E(CORR)= -621.93910386 Delta=-3.46D-08 + NORM(A)= 0.10551387D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. - Norm of the A-vectors is 7.6484372D-06 conv= 1.00D-05. - RLE energy= -0.2285147509 - DE(Corr)= -0.22851474 E(CORR)= -621.68205382 Delta=-4.58D-08 - NORM(A)= 0.10445379D+01 - CI/CC converged in 12 iterations to DelEn=-4.58D-08 Conv= 1.00D-07 ErrA1= 7.65D-06 Conv= 1.00D-05 - Largest amplitude= 3.25D-02 - Time for triples= 3469.65 seconds. - T4(CCSD)= -0.84698183D-02 - T5(CCSD)= 0.72284639D-04 - CCSD(T)= -0.62169045136D+03 + Norm of the A-vectors is 1.0189562D-05 conv= 1.00D-05. + RLE energy= -0.4846591789 + DE(Corr)= -0.48465917 E(CORR)= -621.93910392 Delta=-5.20D-08 + NORM(A)= 0.10551387D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.9143857D-06 conv= 1.00D-05. + RLE energy= -0.4846591706 + DE(Corr)= -0.48465917 E(CORR)= -621.93910392 Delta=-9.58D-10 + NORM(A)= 0.10551387D+01 + CI/CC converged in 13 iterations to DelEn=-9.58D-10 Conv= 1.00D-07 ErrA1= 3.91D-06 Conv= 1.00D-05 + Largest amplitude= 3.01D-02 + Time for triples= 58.45 seconds. + T4(CCSD)= -0.11609993D-01 + T5(CCSD)= 0.15113744D-03 + CCSD(T)= -0.62195056277D+03 Discarding MO integrals. - Leave Link 913 at Mon Apr 1 17:01:22 2019, MaxMem= 13421772800 cpu: 3927.1 + Leave Link 913 at Tue Apr 9 13:31:06 2019, MaxMem= 33554432 cpu: 74.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -665,2743 +862,4890 @@ ********************************************************************** Orbital symmetries: - Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) - (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) - (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) - (SG) + (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. - Alpha occ. eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149 - Alpha occ. eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411 - Alpha occ. eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140 - Alpha virt. eigenvalues -- -0.01677 0.02422 0.02422 0.04354 0.08663 - Alpha virt. eigenvalues -- 0.08663 0.09976 0.14026 0.16297 0.16297 - Alpha virt. eigenvalues -- 0.20256 0.20256 0.23733 0.30371 0.30371 - Alpha virt. eigenvalues -- 0.35957 0.48209 0.48209 0.50033 0.50033 - Alpha virt. eigenvalues -- 0.50973 0.53663 0.53663 0.54662 0.54662 - Alpha virt. eigenvalues -- 0.55875 0.59389 0.59389 0.67777 0.67777 - Alpha virt. eigenvalues -- 0.83109 0.83801 0.83801 0.93494 1.04268 - Alpha virt. eigenvalues -- 1.04268 1.42474 1.79182 2.39222 2.39222 - Alpha virt. eigenvalues -- 2.46618 2.46618 2.49349 2.52818 2.52818 - Alpha virt. eigenvalues -- 2.54920 2.54920 2.62194 2.65552 2.65552 - Alpha virt. eigenvalues -- 2.75627 2.75627 2.94798 5.70142 + Alpha occ. eigenvalues -- -104.70070 -40.50198 -10.42652 -7.89268 -7.89244 + Alpha occ. eigenvalues -- -7.89244 -2.82148 -1.54452 -1.54420 -1.54420 + Alpha occ. eigenvalues -- -0.94077 -0.36904 -0.35224 -0.35224 + Alpha virt. eigenvalues -- -0.01614 0.02428 0.02428 0.04361 0.08679 + Alpha virt. eigenvalues -- 0.08679 0.09778 0.13835 0.16293 0.16293 + Alpha virt. eigenvalues -- 0.20242 0.20242 0.23698 0.30181 0.30181 + Alpha virt. eigenvalues -- 0.35635 0.48000 0.48000 0.49871 0.49871 + Alpha virt. eigenvalues -- 0.50491 0.53585 0.53585 0.54684 0.54684 + Alpha virt. eigenvalues -- 0.55714 0.59416 0.59416 0.67658 0.67658 + Alpha virt. eigenvalues -- 0.78337 0.83726 0.83726 0.92493 1.04104 + Alpha virt. eigenvalues -- 1.04104 1.06454 1.42326 1.69962 1.69962 + Alpha virt. eigenvalues -- 1.74536 2.39138 2.39138 2.46648 2.46648 + Alpha virt. eigenvalues -- 2.49656 2.52733 2.52733 2.54793 2.54793 + Alpha virt. eigenvalues -- 2.65226 2.65226 2.69045 2.75484 2.75484 + Alpha virt. eigenvalues -- 2.93202 3.46829 3.46829 3.48918 3.48918 + Alpha virt. eigenvalues -- 3.55398 4.93854 5.70464 8.36116 8.36116 + Alpha virt. eigenvalues -- 8.47223 12.45875 12.45875 12.46078 12.46078 + Alpha virt. eigenvalues -- 12.46266 12.46266 12.46517 14.66941 14.66941 + Alpha virt. eigenvalues -- 14.67773 14.67773 14.70924 25.49413 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O - Eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149 - 1 1 Na 1S 0.00000 0.99974 0.00000 -0.00002 0.00000 - 2 2S 0.00000 0.00092 -0.00008 -0.00013 0.00000 - 3 3S 0.00005 0.00005 -0.00110 -0.00197 0.00000 - 4 4S -0.00001 0.00017 0.00011 0.00058 0.00000 - 5 5S 0.00000 -0.00001 0.00006 0.00025 0.00000 - 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002 - 8 6PZ 0.00000 -0.00011 -0.00006 0.00008 0.00000 - 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 7PZ 0.00004 0.00008 -0.00087 -0.00223 0.00000 - 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00040 - 14 8PZ 0.00001 -0.00002 -0.00037 0.00005 0.00000 - 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00007 - 17 9PZ 0.00000 0.00001 0.00012 -0.00011 0.00000 - 18 10D 0 0.00002 0.00003 -0.00032 -0.00171 0.00000 - 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00023 - 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 23 11D 0 0.00001 0.00001 -0.00035 -0.00025 0.00000 - 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00055 - 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 28 12F 0 0.00001 0.00002 -0.00015 -0.00110 0.00000 - 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00002 - 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 - 35 2 Cl 1S 0.99953 0.00000 -0.28121 -0.00038 0.00000 - 36 2S 0.00198 0.00001 0.97814 0.00120 0.00000 - 37 3S 0.00020 0.00001 -0.00844 -0.00085 0.00000 - 38 4S -0.00042 0.00000 0.07993 -0.00018 0.00000 - 39 5S -0.00015 -0.00008 0.00476 0.00357 0.00000 - 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 41 6PY 0.00000 0.00000 0.00000 0.00000 0.97306 - 42 6PZ -0.00002 0.00000 -0.00107 0.97290 0.00000 - 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 44 7PY 0.00000 0.00000 0.00000 0.00000 -0.00573 - 45 7PZ -0.00001 0.00003 0.00014 -0.00643 0.00000 - 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 47 8PY 0.00000 0.00000 0.00000 0.00000 0.05822 - 48 8PZ 0.00001 -0.00001 -0.00031 0.05869 0.00000 - 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 - 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00228 - 51 9PZ 0.00004 0.00003 -0.00092 0.00072 0.00000 - 52 10D 0 0.00000 0.00000 -0.00001 -0.00031 0.00000 - 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 54 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00011 - 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 57 11D 0 -0.00001 -0.00001 0.00020 0.00056 0.00000 - 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 - 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 62 12F 0 0.00000 0.00000 -0.00003 -0.00001 0.00000 - 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 - 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00002 - 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 - 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 - 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues -- -104.70070 -40.50198 -10.42652 -7.89268 -7.89244 + 1 1 Na 1S 0.00000 0.99973 0.00001 -0.00003 0.00000 + 2 2S 0.00000 0.00086 0.00006 -0.00018 0.00000 + 3 3S 0.00005 0.00001 -0.00119 -0.00216 0.00000 + 4 4S -0.00002 0.00016 0.00055 0.00061 0.00000 + 5 5S -0.00001 0.00000 0.00009 0.00029 0.00000 + 6 6S 0.00000 0.00003 -0.00002 0.00002 0.00000 + 7 7S 0.00002 0.00005 -0.00053 0.00004 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 -0.00037 -0.00001 -0.00004 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00004 0.00003 -0.00092 -0.00252 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 -0.00042 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00001 -0.00001 -0.00037 0.00012 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00012 -0.00013 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00025 -0.00005 -0.00001 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00004 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00007 0.00001 0.00020 0.00000 + 26 14D 0 0.00002 0.00001 -0.00034 -0.00183 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 2 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 61 2S 1.90219 0.95110 0.95110 0.00000 + 62 3S 1.11771 0.55886 0.55886 0.00000 + 63 4S 0.18852 0.09426 0.09426 0.00000 + 64 5S 0.71756 0.35878 0.35878 0.00000 + 65 6PX 1.96055 0.98028 0.98028 0.00000 + 66 6PY 1.96055 0.98028 0.98028 0.00000 + 67 6PZ 1.96001 0.98000 0.98000 0.00000 + 68 7PX 0.95300 0.47650 0.47650 0.00000 + 69 7PY 0.95300 0.47650 0.47650 0.00000 + 70 7PZ 0.94059 0.47030 0.47030 0.00000 + 71 8PX 0.36159 0.18079 0.18079 0.00000 + 72 8PY 0.36159 0.18079 0.18079 0.00000 + 73 8PZ 0.35418 0.17709 0.17709 0.00000 + 74 9PX 0.63650 0.31825 0.31825 0.00000 + 75 9PY 0.63650 0.31825 0.31825 0.00000 + 76 9PZ 0.58395 0.29198 0.29198 0.00000 + 77 10D 0 0.00026 0.00013 0.00013 0.00000 + 78 10D+1 0.00015 0.00008 0.00008 0.00000 + 79 10D-1 0.00015 0.00008 0.00008 0.00000 + 80 10D+2 0.00000 0.00000 0.00000 0.00000 + 81 10D-2 0.00000 0.00000 0.00000 0.00000 + 82 11D 0 0.00185 0.00092 0.00092 0.00000 + 83 11D+1 0.00110 0.00055 0.00055 0.00000 + 84 11D-1 0.00110 0.00055 0.00055 0.00000 + 85 11D+2 0.00000 0.00000 0.00000 0.00000 + 86 11D-2 0.00000 0.00000 0.00000 0.00000 + 87 12F 0 0.00005 0.00002 0.00002 0.00000 + 88 12F+1 0.00004 0.00002 0.00002 0.00000 + 89 12F-1 0.00004 0.00002 0.00002 0.00000 + 90 12F+2 0.00000 0.00000 0.00000 0.00000 + 91 12F-2 0.00000 0.00000 0.00000 0.00000 + 92 12F+3 0.00000 0.00000 0.00000 0.00000 + 93 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 - 1 Na 10.097227 0.330456 - 2 Cl 0.330456 17.241861 + 1 Na 10.091415 0.315872 + 2 Cl 0.315872 17.276840 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 - 1 Na 0.572317 0.000000 - 2 Cl -0.572317 0.000000 + 1 Na 0.592712 0.000000 + 2 Cl -0.592712 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 - 1 Na 0.572317 0.000000 - 2 Cl -0.572317 0.000000 - Electronic spatial extent (au): = 169.3378 + 1 Na 0.592712 0.000000 + 2 Cl -0.592712 0.000000 + Electronic spatial extent (au): = 169.4070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -9.2291 Tot= 9.2291 + X= 0.0000 Y= 0.0000 Z= -9.1649 Tot= 9.1649 Quadrupole moment (field-independent basis, Debye-Ang): - XX= -19.2230 YY= -19.2230 ZZ= -10.5387 + XX= -19.2010 YY= -19.2010 ZZ= -10.6758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -2.8948 YY= -2.8948 ZZ= 5.7896 + XX= -2.8418 YY= -2.8418 ZZ= 5.6835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -42.2310 XYY= 0.0000 - XXY= 0.0000 XXZ= -9.1054 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -9.1054 XYZ= 0.0000 + XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9134 XYY= 0.0000 + XXY= 0.0000 XXZ= -9.0995 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -9.0995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -24.7130 YYYY= -24.7130 ZZZZ= -111.5753 XXXY= 0.0000 + XXXX= -24.5956 YYYY= -24.5956 ZZZZ= -112.2152 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -8.2377 XXZZ= -25.8705 YYZZ= -25.8705 + ZZZY= 0.0000 XXYY= -8.1985 XXZZ= -25.8530 YYZZ= -25.8530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 4.191699366092D+01 E-N=-1.570713558738D+03 KE= 6.215026230719D+02 - Symmetry A1 KE= 5.072106207084D+02 - Symmetry A2 KE= 7.049327893350D-52 - Symmetry B1 KE= 5.714600118172D+01 - Symmetry B2 KE= 5.714600118172D+01 + N-N= 4.191699366092D+01 E-N=-1.570671766053D+03 KE= 6.214797698940D+02 + Symmetry A1 KE= 5.072149280632D+02 + Symmetry A2 KE= 9.517447801230D-52 + Symmetry B1 KE= 5.713242091537D+01 + Symmetry B2 KE= 5.713242091537D+01 Orbital energies and kinetic energies (alpha): 1 2 - 1 O -104.699674 137.134277 - 2 O -40.500102 56.274155 - 3 O -10.425577 21.787835 - 4 O -7.891746 20.642812 - 5 O -7.891490 20.647225 - 6 O -7.891490 20.647225 - 7 O -2.821588 6.834351 - 8 O -1.544389 5.893621 - 9 O -1.544389 5.893621 - 10 O -1.544114 5.884263 - 11 O -0.939847 2.952265 - 12 O -0.367864 2.095353 - 13 O -0.351397 2.032155 - 14 O -0.351397 2.032155 - 15 V -0.016772 0.152064 - 16 V 0.024221 0.065322 - 17 V 0.024221 0.065322 - 18 V 0.043541 0.106440 - 19 V 0.086635 0.185018 - 20 V 0.086635 0.185018 - 21 V 0.099759 0.232596 - 22 V 0.140260 0.467038 - 23 V 0.162973 0.203261 - 24 V 0.162973 0.203261 - 25 V 0.202564 0.357433 - 26 V 0.202564 0.357433 - 27 V 0.237330 0.433088 - 28 V 0.303708 0.718637 - 29 V 0.303708 0.718637 - 30 V 0.359570 0.888154 - 31 V 0.482088 0.665527 - 32 V 0.482088 0.665527 - 33 V 0.500326 0.641122 - 34 V 0.500326 0.641122 - 35 V 0.509727 1.007398 - 36 V 0.536625 0.668019 - 37 V 0.536625 0.668019 - 38 V 0.546619 0.628663 - 39 V 0.546619 0.628663 - 40 V 0.558754 0.804070 - 41 V 0.593889 0.779435 - 42 V 0.593889 0.779435 - 43 V 0.677773 1.616802 - 44 V 0.677773 1.616802 - 45 V 0.831094 1.728247 - 46 V 0.838013 1.395055 - 47 V 0.838013 1.395055 - 48 V 0.934938 2.292083 - 49 V 1.042677 1.642174 - 50 V 1.042677 1.642174 - 51 V 1.424740 3.451218 - 52 V 1.791819 5.770086 - 53 V 2.392215 4.173557 - 54 V 2.392215 4.173557 - 55 V 2.466178 3.739264 - 56 V 2.466178 3.739264 - 57 V 2.493491 3.573360 - 58 V 2.528176 3.178837 - 59 V 2.528176 3.178837 - 60 V 2.549202 3.245432 - 61 V 2.549202 3.245432 - 62 V 2.621943 4.457671 - 63 V 2.655517 3.994169 - 64 V 2.655517 3.994169 - 65 V 2.756273 8.587334 - 66 V 2.756273 8.587334 - 67 V 2.947981 8.763651 - 68 V 5.701424 15.016953 - Total kinetic energy from orbitals= 6.215026230719D+02 + 1 O -104.700698 137.134291 + 2 O -40.501979 56.273756 + 3 O -10.426516 21.787883 + 4 O -7.892677 20.642723 + 5 O -7.892440 20.647299 + 6 O -7.892440 20.647299 + 7 O -2.821484 6.834165 + 8 O -1.544524 5.886732 + 9 O -1.544198 5.886268 + 10 O -1.544198 5.886268 + 11 O -0.940768 2.952117 + 12 O -0.369040 2.095798 + 13 O -0.352240 2.032644 + 14 O -0.352240 2.032644 + 15 V -0.016144 0.150810 + 16 V 0.024280 0.064200 + 17 V 0.024280 0.064200 + 18 V 0.043605 0.105975 + 19 V 0.086792 0.186444 + 20 V 0.086792 0.186444 + 21 V 0.097784 0.224397 + 22 V 0.138349 0.429962 + 23 V 0.162929 0.203354 + 24 V 0.162929 0.203354 + 25 V 0.202417 0.357680 + 26 V 0.202417 0.357680 + 27 V 0.236975 0.429449 + 28 V 0.301815 0.689786 + 29 V 0.301815 0.689786 + 30 V 0.356347 0.863855 + 31 V 0.480005 0.671031 + 32 V 0.480005 0.671031 + 33 V 0.498706 0.647866 + 34 V 0.498706 0.647866 + 35 V 0.504907 1.005858 + 36 V 0.535850 0.669416 + 37 V 0.535850 0.669416 + 38 V 0.546837 0.628700 + 39 V 0.546837 0.628700 + 40 V 0.557139 0.822402 + 41 V 0.594155 0.779504 + 42 V 0.594155 0.779504 + 43 V 0.676584 1.617821 + 44 V 0.676584 1.617821 + 45 V 0.783375 1.811514 + 46 V 0.837264 1.395088 + 47 V 0.837264 1.395088 + 48 V 0.924927 2.178545 + 49 V 1.041040 1.650951 + 50 V 1.041040 1.650951 + 51 V 1.064538 2.768885 + 52 V 1.423260 3.379770 + 53 V 1.699617 4.314501 + 54 V 1.699617 4.314501 + 55 V 1.745357 4.159733 + 56 V 2.391376 4.173685 + 57 V 2.391376 4.173685 + 58 V 2.466476 3.734343 + 59 V 2.466476 3.734343 + 60 V 2.496561 3.749270 + 61 V 2.527333 3.178837 + 62 V 2.527333 3.178837 + 63 V 2.547933 3.245588 + 64 V 2.547933 3.245588 + 65 V 2.652261 4.018494 + 66 V 2.652261 4.018494 + 67 V 2.690451 4.469030 + 68 V 2.754838 8.559798 + 69 V 2.754838 8.559798 + 70 V 2.932020 8.766830 + 71 V 3.468293 5.434940 + 72 V 3.468293 5.434940 + 73 V 3.489181 5.455363 + 74 V 3.489181 5.455363 + 75 V 3.553978 5.537160 + 76 V 4.938545 11.103183 + 77 V 5.704635 15.026572 + 78 V 8.361165 20.305055 + 79 V 8.361165 20.305055 + 80 V 8.472229 20.363376 + 81 V 12.458745 15.595093 + 82 V 12.458745 15.595093 + 83 V 12.460775 15.595242 + 84 V 12.460775 15.595242 + 85 V 12.462660 15.596021 + 86 V 12.462660 15.596021 + 87 V 12.465169 15.598522 + 88 V 14.669411 21.783216 + 89 V 14.669411 21.783216 + 90 V 14.677732 21.788453 + 91 V 14.677732 21.788453 + 92 V 14.709238 21.814899 + 93 V 25.494133 74.183199 + Total kinetic energy from orbitals= 6.214797698940D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 @@ -3438,20 +5782,25 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Apr 1 17:01:22 2019, MaxMem= 13421772800 cpu: 5.5 + Leave Link 601 at Tue Apr 9 13:31:06 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\Cl1Na1\LOOS\01-Apr-2019\0 - \\#p ROCCSD(T,Window=(7,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1, - 2.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-62 - 1.6654003\MP3=-621.6831653\PUHF=-621.4535391\PMP2-0=-621.6654003\MP4SD - Q=-621.6823958\CCSD=-621.6820538\CCSD(T)=-621.6904514\RMSD=2.437e-09\P - G=C*V [C*(Na1Cl1)]\\@ + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-RW\Gen\Cl1Na1\LOOS\09-Apr-2019\0\\# + p ROCCSD(T,Window=(7,0)) GEN pop=full gfprint\\G2\\0,1\Na\Cl,1,2.36076 + 42\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4544447\MP2=-621.91949 + 62\MP3=-621.9400887\PUHF=-621.4544447\PMP2-0=-621.9194962\MP4SDQ=-621. + 9395896\CCSD=-621.9391039\CCSD(T)=-621.9505628\RMSD=4.787e-09\PG=C*V [ + C*(Na1Cl1)]\\@ - ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY - DOESN'T HAVE TIME TO ROCK IT. - - -- FROM THE BACK OF A SUGAR PACKET - Job cpu time: 0 days 1 hours 6 minutes 56.8 seconds. - File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Mon Apr 1 17:01:22 2019. + POCKETA-POCKETA + BARON VON RICHTOFEN + SLAUGHTERED THE ALLIES WITH + HARDLY A CARE. + KILLED EIGHTY-ONE WITH HIS + BLOOD-COLORED TRIPLANE, THEN + UN-AEROBATICALLY + PLUNGED FROM THE AIR. + -- TONY HOFFMAN + Job cpu time: 0 days 0 hours 1 minutes 24.8 seconds. + File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 13:31:06 2019. diff --git a/G09/Mixed_core/data_CC_vdz_g09 b/G09/Mixed_core/data_CC_vdz_g09 index 5b59ac4..78d0890 100644 --- a/G09/Mixed_core/data_CC_vdz_g09 +++ b/G09/Mixed_core/data_CC_vdz_g09 @@ -1,5 +1,5 @@ -Be -0.14617407091D+02 -BeH -0.15189023417D+02 +Be -0.14651820216D+02 +BeH -0.15223507088D+02 C -0.37760324327D+02 C2H2 -0.77108707577D+02 C2H4 -0.78354582318D+02 @@ -32,10 +32,10 @@ HCO -0.11357595116D+03 HCl -0.46025461199D+03 HF -0.10022815608D+03 HOCl -0.53522898901D+03 -Li -0.74326375328D+01 -Li2 -0.14901426259D+02 -LiF -0.10715527695D+03 -LiH -0.80147734794D+01 +Li -0.74660244727D+01 +Li2 -0.14969183803D+02 +LiF -0.10718994622D+03 +LiH -0.80486663437D+01 Mg -0.19964469782D+03 N -0.54478432936D+02 N2 -0.10927547265D+03 @@ -44,9 +44,9 @@ NH -0.55091448548D+02 NH2 -0.55732869714D+02 NH3 -0.56402462813D+02 NO -0.12959804235D+03 -Na -0.16185421262D+03 -Na2 -0.32373337390D+03 -NaCl -0.62158966258D+03 +Na -0.16204371340D+03 +Na2 -0.32411354247D+03 +NaCl -0.62177897496D+03 O -0.74909890120D+02 O2 -0.14998528959D+03 OH -0.75559315945D+02 diff --git a/G09/Mixed_core/data_CC_vtz_g09 b/G09/Mixed_core/data_CC_vtz_g09 index 8df1412..973593c 100644 --- a/G09/Mixed_core/data_CC_vtz_g09 +++ b/G09/Mixed_core/data_CC_vtz_g09 @@ -1,6 +1,4 @@ -Be -0.14623790138D+02 -BeH -0.15202843607D+02 -C -0.37780672288D+02 +BeH -0.15240326683D+02 C2H2 -0.77187424777D+02 C2H4 -0.78438651809D+02 C2H6 -0.79674403076D+02 @@ -14,13 +12,10 @@ CN -0.92567381680D+02 CO -0.11315552855D+03 CO2 -0.18832717173D+03 CS -0.43569269106D+03 -Cl -0.45967175706D+03 Cl2 -0.91942662216D+03 ClF -0.55937982069D+03 ClO -0.53473433032D+03 -F -0.99620306531D+02 F2 -0.19929566025D+03 -H -0.499809811302 H2CO -0.11433367415D+03 H2O -0.76332201440D+02 H2O2 -0.15135850867D+03 @@ -32,33 +27,25 @@ HCO -0.11368404050D+03 HCl -0.46033719189D+03 HF -0.10033835076D+03 HOCl -0.53539466875D+03 -Li -0.74460657819D+01 -Li2 -0.14930948732D+02 -LiF -0.10727846722D+03 -LiH -0.80366472499D+01 -Mg -0.19966606070D+03 -N -0.54514566274D+02 +Li2 -0.14986677260D+02 +LiF -0.10730696453D+03 +LiH -0.80644005325D+01 N2 -0.10937387164D+03 N2H4 -0.11169862476D+03 NH -0.55140575957D+02 NH2 -0.55793569123D+02 NH3 -0.56473175905D+02 NO -0.12971694091D+03 -Na -0.16186981399D+03 -Na2 -0.32376908346D+03 -NaCl -0.62169045136D+03 -O -0.74973856232D+02 +Na2 -0.32428867590D+03 +NaCl -0.62195056277D+03 O2 -0.15012866633D+03 OH -0.75637659905D+02 -P -0.34082095217D+03 P2 -0.68180706100D+03 PH2 -0.34205649591D+03 PH3 -0.34269244896D+03 -S -0.39765326254D+03 S2 -0.79545520243D+03 SO -0.47280969666D+03 SO2 -0.54797085254D+03 -Si -0.28893303775D+03 Si2 -0.57797799428D+03 Si2H6 -0.58169482092D+03 SiH2_1A1 -0.29017069717D+03 @@ -66,3 +53,16 @@ SiH2_3B1 -0.29013876207D+03 SiH3 -0.29078647253D+03 SiH4 -0.29143734995D+03 SiO -0.36419480876D+03 +Be -0.14662340258D+02 +Cl -0.45967175706D+03 +C -0.37780672288D+02 +F -0.99620306531D+02 +H +Li -0.74742477646D+01 +Mg -0.19966606070D+03 +Na -0.16213084518D+03 +N -0.54514566274D+02 +O -0.74973856232D+02 +P -0.34082095217D+03 +Si -0.28893303775D+03 +S -0.39765326254D+03 diff --git a/G09/Mixed_core/data_HF_vdz_g09 b/G09/Mixed_core/data_HF_vdz_g09 index e3dae97..881f6f5 100644 --- a/G09/Mixed_core/data_HF_vdz_g09 +++ b/G09/Mixed_core/data_HF_vdz_g09 @@ -1,5 +1,5 @@ -Be -14.5723376310 -BeH -15.1494410529 +Be -14.5723382053 +BeH -15.1496023227 C -37.6824178815 C2H2 -76.8259233629 C2H4 -78.0400754939 @@ -32,10 +32,10 @@ HCO -113.253525917 HCl -460.089423421 HF -100.019312518 HOCl -534.872707056 -Li -7.43241987968 -Li2 -14.8698209829 -LiF -106.945122949 -LiH -7.98368349655 +Li -7.43241988378 +Li2 -14.8707389751 +LiF -106.946392012 +LiH -7.98396056191 Mg -199.608296959 N -54.3884142370 N2 -108.953974619 @@ -44,9 +44,9 @@ NH -54.9594292312 NH2 -55.5626036604 NH3 -56.1955077685 NO -129.253576814 -Na -161.853026642 -Na2 -323.704056379 -NaCl -621.433617551 +Na -161.853030900 +Na2 -323.704597288 +NaCl -621.434035744 O -74.7875130746 O2 -149.608298930 OH -75.3898114897 diff --git a/G09/Mixed_core/data_HF_vtz_g09 b/G09/Mixed_core/data_HF_vtz_g09 index ab97a73..ee4f9cb 100644 --- a/G09/Mixed_core/data_HF_vtz_g09 +++ b/G09/Mixed_core/data_HF_vtz_g09 @@ -1,6 +1,4 @@ -Be -14.5728734683 -BeH -15.1520634336 -C -37.6867080510 +BeH -15.1524026359 C2H2 -76.8497451593 C2H4 -78.0637981585 C2H6 -79.2595545398 @@ -14,13 +12,10 @@ CN -92.2179193957 CO -112.780014938 CO2 -187.706597478 CS -435.352385868 -Cl -459.479836512 Cl2 -918.998334741 ClF -558.900122361 ClO -534.296487509 -F -99.4009352589 F2 -198.754873468 -H -0.499809811302 H2CO -113.911797007 H2O -76.0567455313 H2O2 -150.836094251 @@ -32,33 +27,25 @@ HCO -113.286702635 HCl -460.106681304 HF -100.057890899 HOCl -534.918793658 -Li -7.43267885824 -Li2 -14.8715841772 -LiF -106.980120380 -LiH -7.98664775728 -Mg -199.613347406 -N -54.3973578376 +Li2 -14.8716637609 +LiF -106.980961754 +LiH -7.98683279636 N2 -108.983253708 N2H4 -111.223609225 NH -54.9732793879 NH2 -55.5806435313 NH3 -56.2173595670 NO -129.288918187 -Na -161.857995939 -Na2 -323.714559865 -NaCl -621.453539083 -O -74.8056444139 +Na2 -323.714736958 +NaCl -621.454444747 O2 -149.652797894 OH -75.4141840338 -P -340.715983797 P2 -681.489576996 PH2 -341.881329608 PH3 -342.487162587 -S -397.503612308 S2 -795.081006697 SO -472.384509583 SO2 -547.285618713 -Si -288.852151488 Si2 -577.773725037 Si2H6 -581.370850734 SiH2_1A1 -290.030181359 @@ -66,3 +53,16 @@ SiH2_3B1 -290.021645441 SiH3 -290.638696702 SiH4 -291.260546456 SiO -363.838708411 +Be -14.5728734831 +Cl -459.479836512 +C -37.6867080510 +F -99.4009352589 +H -0.499809811302 +Li -7.43267926828 +Mg -199.613347406 +Na -161.857997021 +N -54.3973578376 +O -74.8056444139 +P -340.715983797 +Si -288.852151488 +S -397.503612308 diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 82aac11..3ab9de3 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -601,7 +601,7 @@ at each quadrature grid point of f_{\text{HF}}^{\Bas}(\br{}) = \sum_{p,q\in\Bas} \sum_{i\in \nocca} \sum_{j\in \noccb} \V{pq}{ij} \SO{p}{} \SO{q}{} \SO{i}{} \SO{j}{} \end{equation} which scales as $\Nb^2\times N_{elec}^2 \times \Ng$ and is embarassingly parallel. Within the present formulation, the bottleneck is the four-index transformation to obtain the two-electron integrals on the MO basis which appear in \eqref{eq:fcoal}. Nevertheless, this step has in general to be performed before a correlated WFT calculations and therefore it represent a minor limitation. -When the four-index transformation become prohibitive, by performing successive matrix multiplications, one could rewrite the equations directly in the AO basis where it scales formally as $\order{\Ng \Nb^4}$ but where one can take advantage of the sparsity atomic-orbital-based algorithms to significantly spped up the calculations. +When the four-index transformation become prohibitive, by performing successive matrix multiplications, one could rewrite the equations directly in the AO basis where it scales formally as $\order{\Ng \Nb^4}$ but where one can take advantage of the sparsity atomic-orbital-based algorithms to significantly speed up the calculations. To conclude this theory session, it is important to notice that the basis set correction proposed here has the folowing properties whatever the approximations made in the DFT part: i) it can be applied to any wave function models that provide an energy and density, ii) it vanishes for one-electron systems,