Gaussian 16 12-Mar-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.1124999999998 AuxInfo=1/0/N:34,38,50,42,46,33,32,31,30,29;25,13,17,2,1,23,3,4,9,11,22,10,5,8,24,7;21/E:(1,2,3,4,5)(6,7,8,9,10);(2,3);/CRV:6.3,7.3,8.3,9.3,10.3;4.3,5.3,6.3,7.3,8.3,9.3,11-1,12-1,16.2;/rA:53C3C3CC3OHH2OC3ONHCHHHCHHHRhOC3OCHHHCCCCCCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s1s4;s1;s3;s4;s8;s9;s9;s2;s11;s13;s13;s13;s11;s17;s17;s17;s3s10;s21;s22;s7s23;s23;s25;s25;s25;s21;s21s29;s21s29;s21s30;s21s31s32;s33;s34;s34;s34;s32;s38;s38;s38;s30;s42;s42;s42;s29;s46;s46;s46;s31;s50;s50;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/af0193o/gaussian/221701/Gau-20272.inp" -scrdir="/scratch/af0193o/gaussian/221701/" oldchk=c3ab-cp-f4.chk chk=c3ab-cp-f4-irc-r.chk CPU= 1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,5 mem=50GB #p irc=(rcfc,recalc=20,maxpoints=1000,recorrect=never,reverse,report=c 1/10=5,18=10,22=2,26=3,29=7,38=1,42=1000,44=3,71=20,129=10,131=1,172=1/1,23 2/12=2,29=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=10,74=-58,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/18=10,22=2,26=3,42=1000,44=3,71=20,129=10,131=1/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=7,6=1,11=2,14=-2,25=1,30=1,70=32205,71=2,72=10,74=-58,82=7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,22=2,26=3,42=1000,44=3,71=20,129=10,131=1/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 12 12 12 12 16 1 1 16 12 16 14 1 12 1 1 1 12 1 1 1 103 16 12 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 102.9048000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 0 0 2 1 0 1 1 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 229.5000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "c3ab-cp-f4-irc-r.chk" 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. Grimme-D2 -0.0572935213 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 0.2375017 0.1837661 0.1794516 -14.52063 -10.49645 -10.44720 -10.42756 -10.36389 -10.36100 -10.35849 -10.35749 -10.35521 -10.35155 -10.33524 -10.33383 -10.30942 -10.30800 -10.30394 -10.30358 -10.30314 -10.30300 -10.29675 -10.29220 -3.38994 -2.15983 -2.12339 -2.12144 -1.29188 -1.24244 -1.18713 -1.17072 -1.09222 -1.08190 -1.04228 -0.92026 -0.91514 -0.91053 -0.89461 -0.83984 -0.83903 -0.83728 -0.83683 -0.83424 -0.82419 -0.75678 -0.74896 -0.74754 -0.71433 -0.67137 -0.65017 -0.64148 -0.63914 -0.63644 -0.63175 -0.62950 -0.60115 -0.59649 -0.58317 -0.58136 -0.56579 -0.55819 -0.55686 -0.55265 -0.54729 -0.53890 -0.53425 -0.53329 -0.53073 -0.52773 -0.50558 -0.50264 -0.50097 -0.49921 -0.49634 -0.49512 -0.49472 -0.49211 -0.49090 -0.48841 -0.48463 -0.48187 -0.47595 -0.47126 -0.47105 -0.46256 -0.44917 -0.44696 -0.44625 -0.43336 -0.42212 -0.40137 -0.39736 -0.38545 -0.37616 -0.36845 -0.35553 -0.34836 -0.34007 -0.32131 -0.30282 -0.02195 -0.00803 0.04984 0.06024 0.07779 0.08478 0.08876 0.09358 0.09816 0.10678 0.10927 0.12289 0.16520 0.16955 0.17991 0.18492 0.19192 0.19993 0.20482 0.20685 0.21300 0.21835 0.22188 0.22739 0.22839 0.23326 0.23563 0.23887 0.23922 0.24164 0.24674 0.24810 0.25025 0.25166 0.25315 0.25695 0.26452 0.26606 0.27113 0.27598 0.27891 0.29065 0.29255 0.29505 0.29844 0.30300 0.31110 0.31360 0.31733 0.32320 0.33506 0.33898 0.33983 0.35020 0.36194 0.36613 0.37380 0.37970 0.38766 0.39548 0.39780 0.41976 0.42895 0.44998 0.46067 0.47166 0.47558 0.48368 0.49248 0.50534 0.51601 0.52600 0.54601 0.55434 0.55560 0.56304 0.57159 0.57777 0.58648 0.59266 0.59554 0.60118 0.61037 0.63439 0.64572 0.64888 0.65336 0.66090 0.66761 0.67891 0.68372 0.69129 0.69577 0.71524 0.71693 0.71986 0.72432 0.73606 0.73799 0.74434 0.74842 0.75534 0.75797 0.75985 0.76892 0.76951 0.77374 0.77946 0.79048 0.80571 0.81163 0.82525 0.83233 0.84003 0.84679 0.85009 0.85816 0.86896 0.87523 0.88133 0.88619 0.88725 0.89470 0.90538 0.90643 0.92122 0.92610 0.92983 0.93346 0.94081 0.94771 0.95207 0.95297 0.95626 0.96739 0.97263 0.97818 0.97934 0.98249 0.98878 0.99084 0.99480 1.00330 1.01095 1.01762 1.02226 1.02459 1.02865 1.03806 1.04658 1.04782 1.05547 1.05656 1.06461 1.07474 1.07915 1.09277 1.10208 1.10888 1.12338 1.12752 1.13012 1.13830 1.14473 1.15399 1.18117 1.18846 1.19261 1.19886 1.21712 1.22114 1.23191 1.24140 1.25879 1.27003 1.27963 1.28170 1.29105 1.30249 1.31080 1.33252 1.34129 1.34227 1.35174 1.35332 1.36337 1.37370 1.39165 1.39786 1.40893 1.42257 1.42897 1.43539 1.45593 1.46742 1.46790 1.49356 1.50180 1.51259 1.52361 1.52959 1.54630 1.55338 1.56808 1.58524 1.59246 1.59799 1.61895 1.62310 1.64244 1.64946 1.65248 1.67576 1.67928 1.70521 1.71827 1.73738 1.75083 1.75586 1.76841 1.77840 1.78267 1.79511 1.80369 1.80887 1.81437 1.81856 1.83070 1.83759 1.84637 1.85164 1.85793 1.86930 1.88978 1.90383 1.90688 1.91494 1.91911 1.92661 1.93145 1.93989 1.94304 1.94652 1.95083 1.96482 1.97591 1.98417 1.98623 2.00086 2.01378 2.02159 2.02502 2.03215 2.05068 2.05193 2.06680 2.07172 2.09210 2.09670 2.11158 2.11503 2.11522 2.11803 2.12066 2.12234 2.12495 2.12601 2.12918 2.13296 2.13549 2.14151 2.14403 2.14971 2.15630 2.16068 2.16475 2.16721 2.17293 2.17542 2.19235 2.19471 2.19931 2.20286 2.20601 2.20901 2.21794 2.22625 2.23499 2.23829 2.24431 2.24779 2.25178 2.26105 2.26417 2.27082 2.28870 2.29908 2.32301 2.33353 2.35001 2.35940 2.36209 2.37004 2.38657 2.39462 2.40186 2.42342 2.42787 2.45447 2.46023 2.46448 2.46998 2.47805 2.48478 2.48977 2.49319 2.52160 2.52914 2.53257 2.54010 2.54578 2.55609 2.57633 2.58578 2.58679 2.60706 2.61602 2.63061 2.63847 2.64822 2.66087 2.67030 2.67341 2.68011 2.69472 2.70281 2.71109 2.71993 2.72560 2.73105 2.74562 2.75226 2.76285 2.76837 2.76951 2.78768 2.79913 2.80111 2.80673 2.81308 2.81663 2.82448 2.82762 2.84227 2.87346 2.87719 2.89893 2.90089 2.91103 2.92903 2.94227 2.95319 2.95512 2.95819 2.96068 2.96540 2.97545 2.98678 2.98948 2.99848 3.02802 3.03705 3.05635 3.08189 3.11450 3.12293 3.12802 3.13289 3.14143 3.15452 3.17203 3.19369 3.19953 3.23926 3.24931 3.29275 3.30209 3.32605 3.33211 3.33541 3.35482 3.37666 3.37853 3.40152 3.40646 3.41999 3.48632 3.50429 3.51344 3.52334 3.52454 3.52658 3.52899 3.52961 3.53199 3.53705 3.54889 3.55572 3.55791 3.56276 3.56622 3.57547 3.60401 3.76714 3.88056 37.76952 37.92022 38.21371 49.70080 0.9382 0.4244 -7.1659 7.2395 -110.8312 -134.2778 -147.1582 -10.5409 -7.5489 4.9208 19.9246 -3.5221 -16.4025 -10.5409 -7.5489 4.9208 69.2836 14.3904 -25.5089 -3.1369 -47.4417 -33.4021 -17.6646 -21.3768 25.0168 11.1267 -3531.7157 -2631.4305 -2716.7735 -172.9601 -112.0492 -21.1368 50.9540 -75.1165 -49.9273 -1120.2691 -1154.5563 -815.6666 54.3243 -13.0485 25.2030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.1124999999998 AuxInfo=1/0/N:34,38,50,42,46,33,32,31,30,29;13,17,2,3,1,4,9,11,10,5,8;25,23,22,24;21/E:(1,2,3,4,5)(6,7,8,9,10);(1,2);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;3.3,4.3,5.3,6.3,7.3,9-1;2.3,3-1,4.1;/rA:53C3C3C3C3OHHOC3ONHCHHHCHHHRhOC3O1CHHHCCCCCCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s1s4;s1;s3;s4;s8;s9;s9;s2;s11;s13;s13;s13;s11;s17;s17;s17;s10;s21;s22;s23;s23;s25;s25;s25;s21;s21s29;s21s29;s21s30;s21s31s32;s33;s34;s34;s34;s32;s38;s38;s38;s30;s42;s42;s42;s29;s46;s46;s46;s31;s50;s50;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2363546 0.1919727 0.1744093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 545 544 544 545 545 MxSgAt= 53 MxSgA2= 53. Grimme-D2 -0.0573022921 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573105660 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573093406 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572988413 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572848068 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572693600 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572537212 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572374127 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572222872 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572057149 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571934018 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571747358 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571677771 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571502643 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571402807 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571273305 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571159706 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571043314 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570937988 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570834412 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570736720 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570644306 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570557220 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570475452 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570398955 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570327704 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570261663 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570200877 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570145500 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570095758 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570051916 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570014258 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569982970 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569958195 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569939965 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569928249 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569923012 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569924219 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569931637 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569944767 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569962769 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0569985218 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570011035 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570039705 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570070764 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570103883 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570138847 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570175545 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570213793 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570253519 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570295062 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570339021 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570384620 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570431449 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570479441 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570528575 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570578853 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570629488 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570678810 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570724345 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570766026 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570801838 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570832315 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570858544 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570881492 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570902883 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570924669 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570949094 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0570978113 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571013593 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571056560 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571106736 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571163752 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571228515 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571302093 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571384238 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571474051 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571570488 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571674729 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571786669 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0571907700 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572037024 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572172573 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572312085 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572454836 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572600772 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572749759 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0572901305 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573054446 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573209089 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573366928 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573528356 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573692669 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0573855236 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574013182 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574164525 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574317780 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574454069 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574594818 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574738703 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0574884604 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575025712 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575164013 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575299621 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575431903 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575559922 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575682839 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575800067 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0575911351 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576016304 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576114761 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576206790 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576285459 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576362930 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576431851 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576517572 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576580366 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576681840 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576752106 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0576937357 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0577131035 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0577240409 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 545 545 546 546 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1281.33277262056 -1281.33401673361 -0.001244113053 -1281.33409614681 -0.000079413194 -1281.33421396752 -0.000117820714 -1281.33423447170 -0.000020504178 -1281.33423971915 -0.000005247456 -1281.33424096355 -0.000001244398 -1281.33424123136 -0.000000267812 -1281.33424128156 -0.000000050193 -1281.33424129914 -0.000000017583 -1281.33424130265 -0.000000003514 -1281.33424130390 -0.000000001244 -1281.33424130422 -0.000000000320 -1281.33424130423 -0.000000000011 -1281.33424130424 -0.000000000015 -1281.33424130 15 1.203711412604e+03 -8.905079124464e+03 3.436220279896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 298.110 12.569 284.424 6.500 2.042 277.490 3.69110236e-01 1.66973573e-01 -2.81929129e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 8 1 1 8 6 8 7 1 6 1 1 1 6 1 1 1 45 8 6 8 6 1 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000660351 0.000022487 -0.000108414 -0.000102772 0.000540971 0.000458492 0.001296600 0.001325243 0.001960561 0.001508507 0.000091418 -0.000437200 -0.000530394 -0.000816716 -0.001069900 -0.000052042 0.000014790 -0.000104110 0.000050026 0.002672853 -0.002781252 -0.000114585 0.000575182 0.000654633 -0.000019459 -0.000758666 -0.000102117 0.000075763 0.000254373 0.000016632 -0.000044814 0.000161118 -0.000014292 0.000036788 -0.000040989 0.000130472 -0.000017131 -0.000028925 -0.000000954 0.000005399 0.000021765 0.000013991 0.000003293 -0.000003726 0.000003884 0.000006331 0.000018197 0.000006637 0.000055731 0.000064199 0.000010298 -0.000004994 -0.000005031 -0.000002957 0.000011983 0.000005908 0.000002296 -0.000006970 0.000001664 0.000007936 -0.001445365 -0.001310482 -0.001248901 -0.000607054 0.000164067 -0.001388208 0.001872856 0.001559140 0.001746555 -0.000911834 -0.003834530 0.002319253 -0.000574991 -0.000616489 -0.000312453 -0.000050481 -0.000113838 0.000043358 -0.000042717 -0.000069512 0.000013099 -0.000035793 -0.000034687 -0.000023795 -0.000169126 0.000070468 0.000154389 0.000132120 -0.000044861 0.000379016 -0.000083551 -0.000176105 0.000011214 0.000212798 0.000338258 -0.000037901 0.000079008 -0.000091440 -0.000326182 0.000011816 -0.000002569 -0.000029411 -0.000021194 0.000011677 -0.000012423 -0.000000502 0.000005817 -0.000013856 -0.000004815 -0.000000447 0.000001941 0.000024639 0.000013751 -0.000044185 -0.000003300 -0.000000127 0.000005027 0.000003766 -0.000008068 -0.000003838 0.000011032 -0.000005465 -0.000005161 0.000057389 0.000064945 0.000123534 -0.000004103 0.000003739 -0.000001653 0.000004793 0.000054908 0.000006956 0.000005940 0.000010618 -0.000000286 -0.000048687 0.000000144 -0.000010292 -0.000000257 -0.000004114 -0.000003181 0.000001029 -0.000006441 -0.000006668 0.000014556 0.000005743 0.000009307 0.000076387 -0.000066010 0.000040495 -0.000006214 0.000003384 -0.000013568 0.000008501 -0.000026947 -0.000014547 -0.000003559 -0.000010641 -0.000002272 0.003834530 0.000654976 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1281.33347785657 -1281.33460016960 -0.001122313023 -1281.33467377556 -0.000073605966 -1281.33477666804 -0.000102892482 -1281.33479668143 -0.000020013383 -1281.33480146174 -0.000004780314 -1281.33480260877 -0.000001147023 -1281.33480286584 -0.000000257074 -1281.33480291406 -0.000000048224 -1281.33480293053 -0.000000016468 -1281.33480293394 -0.000000003405 -1281.33480293511 -0.000000001178 -1281.33480293542 -0.000000000308 -1281.33480293540 0.000000000017 -1281.33480293542 -0.000000000011 -1281.33480294 15 1.203738882637e+03 -8.905046848004e+03 3.436157517178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33435653188 -1281.33521195686 -0.000855424983 -1281.33526236400 -0.000050407138 -1281.33533816245 -0.000075798449 -1281.33535416898 -0.000016006535 -1281.33535779839 -0.000003629411 -1281.33535862369 -0.000000825297 -1281.33535882522 -0.000000201534 -1281.33535886306 -0.000000037832 -1281.33535887567 -0.000000012617 -1281.33535887839 -0.000000002713 -1281.33535887928 -0.000000000895 -1281.33535887947 -0.000000000185 -1281.33535887950 -0.000000000035 -1281.33535887951 -0.000000000010 -1281.33535888 15 1.203772459495e+03 -8.904839059749e+03 3.436005377384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33540586917 -1281.33575616702 -0.000350297847 -1281.33576816359 -0.000011996572 -1281.33579100145 -0.000022837864 -1281.33580519117 -0.000014189719 -1281.33580670024 -0.000001509068 -1281.33580698640 -0.000000286162 -1281.33580707212 -0.000000085712 -1281.33580708851 -0.000000016394 -1281.33580709376 -0.000000005251 -1281.33580709493 -0.000000001173 -1281.33580709527 -0.000000000337 -1281.33580709536 -0.000000000094 -1281.33580709539 -0.000000000029 -1281.33580710 14 1.203793102221e+03 -8.904075389666e+03 3.435592593971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33601974391 -1281.33614990385 -0.000130159945 -1281.33615228733 -0.000002383480 -1281.33616121727 -0.000008929943 -1281.33616546949 -0.000004252211 -1281.33616605646 -0.000000586972 -1281.33616615577 -0.000000099310 -1281.33616619415 -0.000000038385 -1281.33616620132 -0.000000007170 -1281.33616620342 -0.000000002098 -1281.33616620398 -0.000000000557 -1281.33616620409 -0.000000000114 -1281.33616620410 -0.000000000012 -1281.33616620 13 1.203795162091e+03 -8.902853061557e+03 3.434969255928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33638673558 -1281.33647076272 -0.000084027148 -1281.33647243958 -0.000001676862 -1281.33647766104 -0.000005221458 -1281.33648036344 -0.000002702398 -1281.33648075187 -0.000000388426 -1281.33648081563 -0.000000063763 -1281.33648084208 -0.000000026449 -1281.33648084680 -0.000000004721 -1281.33648084819 -0.000000001394 -1281.33648084854 -0.000000000349 -1281.33648084862 -0.000000000079 -1281.33648084866 -0.000000000036 -1281.33648085 13 1.203791369896e+03 -8.901472993936e+03 3.434273254690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33670610512 -1281.33676874708 -0.000062641963 -1281.33677075306 -0.000002005974 -1281.33677276419 -0.000002011130 -1281.33677535534 -0.000002591149 -1281.33677562483 -0.000000269496 -1281.33677566811 -0.000000043275 -1281.33677568612 -0.000000018017 -1281.33677568946 -0.000000003335 -1281.33677569045 -0.000000000988 -1281.33677569073 -0.000000000280 -1281.33677569079 -0.000000000059 -1281.33677569077 0.000000000011 -1281.33677569 13 1.203785794211e+03 -8.900048323959e+03 3.433558240292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33699452786 -1281.33705120995 -0.000056682093 -1281.33705348174 -0.000002271790 -1281.33705644760 -0.000002965859 -1281.33705700933 -0.000000561731 -1281.33705723637 -0.000000227041 -1281.33705727261 -0.000000036239 -1281.33705728757 -0.000000014957 -1281.33705729043 -0.000000002867 -1281.33705729130 -0.000000000870 -1281.33705729155 -0.000000000243 -1281.33705729160 -0.000000000053 -1281.33705729158 0.000000000015 -1281.33705729 13 1.203780490626e+03 -8.898642084615e+03 3.432853262118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33727600717 -1281.33732354479 -0.000047537615 -1281.33732598062 -0.000002435828 -1281.33732754089 -0.000001560275 -1281.33732800300 -0.000000462104 -1281.33732814225 -0.000000139252 -1281.33732816919 -0.000000026945 -1281.33732817876 -0.000000009564 -1281.33732818094 -0.000000002184 -1281.33732818151 -0.000000000566 -1281.33732818173 -0.000000000227 -1281.33732818175 -0.000000000013 -1281.33732818173 0.000000000013 -1281.33732818 13 1.203774153131e+03 -8.897263862783e+03 3.432164415523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33753150281 -1281.33758427335 -0.000052770544 -1281.33758688902 -0.000002615669 -1281.33758892687 -0.000002037852 -1281.33758944127 -0.000000514402 -1281.33758962213 -0.000000180854 -1281.33758965107 -0.000000028947 -1281.33758966281 -0.000000011733 -1281.33758966520 -0.000000002389 -1281.33758966596 -0.000000000765 -1281.33758966619 -0.000000000231 -1281.33758966620 -0.000000000012 -1281.33758966622 -0.000000000013 -1281.33758967 13 1.203770049978e+03 -8.895948506602e+03 3.431504976835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33779796744 -1281.33783919488 -0.000041227434 -1281.33784183908 -0.000002644202 -1281.33784229048 -0.000000451399 -1281.33784272517 -0.000000434689 -1281.33784279422 -0.000000069053 -1281.33784281170 -0.000000017481 -1281.33784281729 -0.000000005591 -1281.33784281866 -0.000000001366 -1281.33784281911 -0.000000000448 -1281.33784281919 -0.000000000088 -1281.33784281923 -0.000000000032 -1281.33784281924 -0.000000000010 -1281.33784282 13 1.203762855276e+03 -8.894665692041e+03 3.430866119472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33801069615 -1281.33807954082 -0.000068844676 -1281.33808265928 -0.000003118451 -1281.33808622214 -0.000003562860 -1281.33808696488 -0.000000742741 -1281.33808723366 -0.000000268784 -1281.33808727455 -0.000000040892 -1281.33808729040 -0.000000015852 -1281.33808729353 -0.000000003126 -1281.33808729466 -0.000000001134 -1281.33808729495 -0.000000000287 -1281.33808729496 -0.000000000005 -1281.33808729503 -0.000000000069 -1281.33808730 13 1.203763695401e+03 -8.893491513796e+03 3.430272547026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33826612786 -1281.33831204486 -0.000045916997 -1281.33831444580 -0.000002400942 -1281.33831653901 -0.000002093213 -1281.33831666828 -0.000000129266 -1281.33831678459 -0.000000116311 -1281.33831680524 -0.000000020647 -1281.33831681188 -0.000000006644 -1281.33831681396 -0.000000002075 -1281.33831681475 -0.000000000794 -1281.33831681494 -0.000000000195 -1281.33831681498 -0.000000000031 -1281.33831681498 -0.000000000006 -1281.33831681 13 1.203750494487e+03 -8.892297944094e+03 3.429686249516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33839929446 -1281.33852958541 -0.000130290944 -1281.33853580115 -0.000006215739 -1281.33854126183 -0.000005460685 -1281.33854627005 -0.000005008221 -1281.33854677902 -0.000000508969 -1281.33854687420 -0.000000095184 -1281.33854690265 -0.000000028443 -1281.33854690835 -0.000000005699 -1281.33854691039 -0.000000002044 -1281.33854691081 -0.000000000422 -1281.33854691096 -0.000000000151 -1281.33854691100 -0.000000000040 -1281.33854691101 -0.000000000011 -1281.33854691 14 1.203760225989e+03 -8.891313142902e+03 3.429177804031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33871742684 -1281.33877486826 -0.000057441418 -1281.33877781636 -0.000002948098 -1281.33878119458 -0.000003378223 -1281.33878151437 -0.000000319795 -1281.33878168307 -0.000000168693 -1281.33878171285 -0.000000029783 -1281.33878172102 -0.000000008165 -1281.33878172368 -0.000000002661 -1281.33878172465 -0.000000000972 -1281.33878172491 -0.000000000262 -1281.33878172496 -0.000000000052 -1281.33878172497 -0.000000000005 -1281.33878172 13 1.203745862390e+03 -8.890222342442e+03 3.428645115409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33892334077 -1281.33901064767 -0.000087306898 -1281.33901497225 -0.000004324581 -1281.33901931843 -0.000004346178 -1281.33902025475 -0.000000936325 -1281.33902057916 -0.000000324410 -1281.33902063024 -0.000000051075 -1281.33902064795 -0.000000017713 -1281.33902065146 -0.000000003508 -1281.33902065278 -0.000000001316 -1281.33902065309 -0.000000000318 -1281.33902065316 -0.000000000061 -1281.33902065320 -0.000000000047 -1281.33902065 13 1.203750094863e+03 -8.889227896240e+03 3.428138319100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33920021442 -1281.33924280534 -0.000042590912 -1281.33924578647 -0.000002981136 -1281.33924617366 -0.000000387187 -1281.33924632713 -0.000000153466 -1281.33924641175 -0.000000084625 -1281.33924642572 -0.000000013965 -1281.33924643136 -0.000000005647 -1281.33924643259 -0.000000001223 -1281.33924643296 -0.000000000370 -1281.33924643306 -0.000000000099 -1281.33924643309 -0.000000000035 -1281.33924643307 0.000000000018 -1281.33924643 13 1.203745695541e+03 -8.888246077348e+03 3.427649241530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33940660593 -1281.33946123698 -0.000054631051 -1281.33946490656 -0.000003669582 -1281.33946567251 -0.000000765951 -1281.33946612700 -0.000000454491 -1281.33946624915 -0.000000122150 -1281.33946626804 -0.000000018887 -1281.33946627521 -0.000000007173 -1281.33946627684 -0.000000001628 -1281.33946627738 -0.000000000537 -1281.33946627755 -0.000000000168 -1281.33946627753 0.000000000019 -1281.33946627758 -0.000000000051 -1281.33946628 13 1.203744607408e+03 -8.887304343198e+03 3.427175565705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33963224495 -1281.33967806110 -0.000045816153 -1281.33968143629 -0.000003375193 -1281.33968160327 -0.000000166975 -1281.33968190545 -0.000000302181 -1281.33968195880 -0.000000053353 -1281.33968197207 -0.000000013268 -1281.33968197554 -0.000000003466 -1281.33968197652 -0.000000000988 -1281.33968197677 -0.000000000246 -1281.33968197687 -0.000000000098 -1281.33968197688 -0.000000000010 -1281.33968198 12 1.203741625765e+03 -8.886401280045e+03 3.426724370205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.33983824335 -1281.33988918943 -0.000050946079 -1281.33989289548 -0.000003706055 -1281.33989316594 -0.000000270458 -1281.33989361292 -0.000000446982 -1281.33989368187 -0.000000068942 -1281.33989369759 -0.000000015725 -1281.33989370198 -0.000000004388 -1281.33989370323 -0.000000001251 -1281.33989370368 -0.000000000451 -1281.33989370377 -0.000000000093 -1281.33989370377 0.000000000008 -1281.33989370378 -0.000000000016 -1281.33989370 13 1.203740291839e+03 -8.885534828545e+03 3.426289348644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 16600 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.24D-01 7.09D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.52D-02 2.26D-02. 156 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.23D-04 2.70D-03. 156 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 5.43D-06 2.83D-04. 156 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 5.53D-08 2.33D-05. 156 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 3.93D-10 1.82D-06. 145 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 2.54D-12 1.35D-07. 49 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.37D-14 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1130 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1281.34004952964 -1281.34009779069 -0.000048261054 -1281.34010142575 -0.000003635058 -1281.34010157507 -0.000000149320 -1281.34010189038 -0.000000315312 -1281.34010193455 -0.000000044163 -1281.34010194784 -0.000000013289 -1281.34010195096 -0.000000003126 -1281.34010195185 -0.000000000890 -1281.34010195224 -0.000000000391 -1281.34010195228 -0.000000000036 -1281.34010195233 -0.000000000051 -1281.34010195 12 1.203738437114e+03 -8.884707870309e+03 3.425875169843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34025314732 -1281.34030247704 -0.000049329716 -1281.34030620292 -0.000003725882 -1281.34030633940 -0.000000136482 -1281.34030668679 -0.000000347392 -1281.34030673039 -0.000000043592 -1281.34030674392 -0.000000013535 -1281.34030674691 -0.000000002993 -1281.34030674788 -0.000000000964 -1281.34030674827 -0.000000000398 -1281.34030674834 -0.000000000064 -1281.34030674830 0.000000000035 -1281.34030675 12 1.203736775959e+03 -8.883912854295e+03 3.425476576043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34045451675 -1281.34050404703 -0.000049530281 -1281.34050781441 -0.000003767376 -1281.34050797534 -0.000000160928 -1281.34050826577 -0.000000290434 -1281.34050830781 -0.000000042043 -1281.34050832091 -0.000000013098 -1281.34050832369 -0.000000002779 -1281.34050832458 -0.000000000893 -1281.34050832492 -0.000000000338 -1281.34050832500 -0.000000000077 -1281.34050832501 -0.000000000007 -1281.34050833 12 1.203735393714e+03 -8.883153176514e+03 3.425095454407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34065282044 -1281.34070248942 -0.000049668972 -1281.34070628600 -0.000003796584 -1281.34070647615 -0.000000190150 -1281.34070671179 -0.000000235637 -1281.34070675168 -0.000000039894 -1281.34070676432 -0.000000012635 -1281.34070676695 -0.000000002631 -1281.34070676778 -0.000000000830 -1281.34070676816 -0.000000000380 -1281.34070676823 -0.000000000073 -1281.34070676821 0.000000000020 -1281.34070677 12 1.203734153915e+03 -8.882425745581e+03 3.424730317834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34084813399 -1281.34089784824 -0.000049714244 -1281.34090166152 -0.000003813278 -1281.34090188412 -0.000000222599 -1281.34090206591 -0.000000181797 -1281.34090210219 -0.000000036274 -1281.34090211443 -0.000000012244 -1281.34090211691 -0.000000002479 -1281.34090211770 -0.000000000792 -1281.34090211801 -0.000000000312 -1281.34090211807 -0.000000000059 -1281.34090211807 0.000000000006 -1281.34090212 12 1.203733026413e+03 -8.881729303282e+03 3.424380550090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34104044341 -1281.34109012316 -0.000049679742 -1281.34109394223 -0.000003819078 -1281.34109419523 -0.000000252996 -1281.34109433151 -0.000000136285 -1281.34109436078 -0.000000029269 -1281.34109437268 -0.000000011893 -1281.34109437501 -0.000000002336 -1281.34109437571 -0.000000000702 -1281.34109437601 -0.000000000294 -1281.34109437607 -0.000000000061 -1281.34109437609 -0.000000000016 -1281.34109438 12 1.203731984517e+03 -8.881062745343e+03 3.424045617588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34122970469 -1281.34127928307 -0.000049578380 -1281.34128309818 -0.000003815102 -1281.34128337268 -0.000000274501 -1281.34128348035 -0.000000107670 -1281.34128349775 -0.000000017407 -1281.34128350940 -0.000000011643 -1281.34128351161 -0.000000002211 -1281.34128351231 -0.000000000701 -1281.34128351259 -0.000000000283 -1281.34128351262 -0.000000000026 -1281.34128351262 -0.000000000009 -1281.34128351 12 1.203731004669e+03 -8.880425350051e+03 3.423725182835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34141584704 -1281.34146527959 -0.000049432542 -1281.34146908304 -0.000003803453 -1281.34146936390 -0.000000280861 -1281.34146946089 -0.000000096994 -1281.34146947448 -0.000000013587 -1281.34146947923 -0.000000004747 -1281.34146948126 -0.000000002035 -1281.34146948192 -0.000000000660 -1281.34146948213 -0.000000000211 -1281.34146948215 -0.000000000019 -1281.34146948219 -0.000000000035 -1281.34146948 12 1.203730068806e+03 -8.879816654627e+03 3.423419038007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34159878962 -1281.34164805753 -0.000049267912 -1281.34165184426 -0.000003786726 -1281.34165211277 -0.000000268510 -1281.34165220799 -0.000000095219 -1281.34165221983 -0.000000011845 -1281.34165222955 -0.000000009717 -1281.34165223158 -0.000000002028 -1281.34165223216 -0.000000000577 -1281.34165223233 -0.000000000170 -1281.34165223243 -0.000000000100 -1281.34165223243 -0.000000000007 -1281.34165223 12 1.203729165739e+03 -8.879236547034e+03 3.423127147116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34177845933 -1281.34182756400 -0.000049104667 -1281.34183133101 -0.000003767016 -1281.34183157056 -0.000000239546 -1281.34183167809 -0.000000107529 -1281.34183170026 -0.000000022172 -1281.34183170997 -0.000000009711 -1281.34183171191 -0.000000001937 -1281.34183171251 -0.000000000597 -1281.34183171268 -0.000000000179 -1281.34183171271 -0.000000000023 -1281.34183171273 -0.000000000022 -1281.34183171 12 1.203728290783e+03 -8.878685291184e+03 3.422849657782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34195479891 -1281.34200375591 -0.000048957003 -1281.34200750228 -0.000003746367 -1281.34200770309 -0.000000200817 -1281.34200784169 -0.000000138597 -1281.34200786988 -0.000000028191 -1281.34200787890 -0.000000009019 -1281.34200788066 -0.000000001760 -1281.34200788125 -0.000000000587 -1281.34200788141 -0.000000000159 -1281.34200788143 -0.000000000025 -1281.34200788144 -0.000000000009 -1281.34200788 12 1.203727442487e+03 -8.878163334449e+03 3.422586803920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34212778004 -1281.34217660437 -0.000048824329 -1281.34218032952 -0.000003725151 -1281.34218048972 -0.000000160194 -1281.34218066887 -0.000000179155 -1281.34218069832 -0.000000029446 -1281.34218070679 -0.000000008469 -1281.34218070849 -0.000000001705 -1281.34218070900 -0.000000000511 -1281.34218070918 -0.000000000175 -1281.34218070924 -0.000000000062 -1281.34218070926 -0.000000000017 -1281.34218071 12 1.203726625114e+03 -8.877671341193e+03 3.422338925705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34229738972 -1281.34234610174 -0.000048712025 -1281.34234980632 -0.000003704580 -1281.34234993002 -0.000000123697 -1281.34235014928 -0.000000219261 -1281.34235017829 -0.000000029013 -1281.34235018631 -0.000000008019 -1281.34235018794 -0.000000001628 -1281.34235018845 -0.000000000513 -1281.34235018862 -0.000000000168 -1281.34235018867 -0.000000000045 -1281.34235018871 -0.000000000048 -1281.34235019 12 1.203725846047e+03 -8.877210041938e+03 3.422106389795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34246362921 -1281.34251224659 -0.000048617384 -1281.34251593186 -0.000003685266 -1281.34251602637 -0.000000094513 -1281.34251627999 -0.000000253624 -1281.34251630813 -0.000000028141 -1281.34251631578 -0.000000007642 -1281.34251631736 -0.000000001589 -1281.34251631782 -0.000000000455 -1281.34251631805 -0.000000000228 -1281.34251631809 -0.000000000047 -1281.34251631812 -0.000000000022 -1281.34251632 12 1.203725115577e+03 -8.876779763537e+03 3.421889354005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34262651738 -1281.34267503362 -0.000048516242 -1281.34267869932 -0.000003665701 -1281.34267877173 -0.000000072412 -1281.34267905285 -0.000000281115 -1281.34267908003 -0.000000027183 -1281.34267908729 -0.000000007258 -1281.34267908887 -0.000000001580 -1281.34267908933 -0.000000000463 -1281.34267908953 -0.000000000202 -1281.34267908955 -0.000000000013 -1281.34267908956 -0.000000000011 -1281.34267909 12 1.203724441571e+03 -8.876380671264e+03 3.421687896115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34278606685 -1281.34283447626 -0.000048409405 -1281.34283812227 -0.000003646012 -1281.34283817892 -0.000000056651 -1281.34283848073 -0.000000301805 -1281.34283850694 -0.000000026212 -1281.34283851389 -0.000000006953 -1281.34283851542 -0.000000001529 -1281.34283851589 -0.000000000468 -1281.34283851603 -0.000000000146 -1281.34283851611 -0.000000000080 -1281.34283851612 -0.000000000002 -1281.34283852 12 1.203723829194e+03 -8.876012470250e+03 3.421501864053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34294231265 -1281.34299064764 -0.000048334987 -1281.34299427827 -0.000003630624 -1281.34299432456 -0.000000046291 -1281.34299464092 -0.000000316367 -1281.34299466636 -0.000000025437 -1281.34299467311 -0.000000006751 -1281.34299467453 -0.000000001420 -1281.34299467503 -0.000000000497 -1281.34299467520 -0.000000000168 -1281.34299467525 -0.000000000049 -1281.34299467526 -0.000000000011 -1281.34299468 12 1.203723291542e+03 -8.875674315080e+03 3.421330819488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34309535268 -1281.34314365945 -0.000048306776 -1281.34314727958 -0.000003620129 -1281.34314731924 -0.000000039654 -1281.34314764626 -0.000000327026 -1281.34314767102 -0.000000024752 -1281.34314767757 -0.000000006556 -1281.34314767901 -0.000000001434 -1281.34314767944 -0.000000000435 -1281.34314767968 -0.000000000243 -1281.34314767970 -0.000000000020 -1281.34314767972 -0.000000000014 -1281.34314768 12 1.203722834134e+03 -8.875365098787e+03 3.421174195707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34324532901 -1281.34329362844 -0.000048299434 -1281.34329723985 -0.000003611412 -1281.34329727508 -0.000000035226 -1281.34329761046 -0.000000335379 -1281.34329763466 -0.000000024198 -1281.34329764105 -0.000000006394 -1281.34329764250 -0.000000001444 -1281.34329764293 -0.000000000439 -1281.34329764309 -0.000000000161 -1281.34329764313 -0.000000000039 -1281.34329764313 0.000000000002 -1281.34329764 12 1.203722450886e+03 -8.875083786206e+03 3.421031469666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34339236359 -1281.34344067063 -0.000048307037 -1281.34344427468 -0.000003604049 -1281.34344430718 -0.000000032502 -1281.34344464921 -0.000000342027 -1281.34344467292 -0.000000023714 -1281.34344467915 -0.000000006228 -1281.34344468056 -0.000000001417 -1281.34344468099 -0.000000000426 -1281.34344468118 -0.000000000187 -1281.34344468123 -0.000000000055 -1281.34344468121 0.000000000025 -1281.34344468 12 1.203722139684e+03 -8.874828689449e+03 3.420901785645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 16600 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.23D-01 7.13D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.47D-02 2.26D-02. 156 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.16D-04 2.83D-03. 156 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 5.04D-06 2.65D-04. 156 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 5.12D-08 2.47D-05. 156 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 3.62D-10 1.78D-06. 146 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 2.35D-12 1.33D-07. 49 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.27D-14 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 1131 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1281.34353643955 -1281.34358490904 -0.000048469495 -1281.34358851844 -0.000003609400 -1281.34358854981 -0.000000031367 -1281.34358890059 -0.000000350778 -1281.34358892410 -0.000000023508 -1281.34358893020 -0.000000006108 -1281.34358893163 -0.000000001422 -1281.34358893206 -0.000000000434 -1281.34358893225 -0.000000000191 -1281.34358893228 -0.000000000033 -1281.34358893227 0.000000000011 -1281.34358893 12 1.203722113700e+03 -8.874600113558e+03 3.420785149241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34367801000 -1281.34372649874 -0.000048488747 -1281.34373010342 -0.000003604678 -1281.34373013354 -0.000000030118 -1281.34373048630 -0.000000352762 -1281.34373050920 -0.000000022897 -1281.34373051521 -0.000000006011 -1281.34373051653 -0.000000001316 -1281.34373051700 -0.000000000474 -1281.34373051715 -0.000000000152 -1281.34373051717 -0.000000000016 -1281.34373051719 -0.000000000019 -1281.34373052 12 1.203721768591e+03 -8.874388149838e+03 3.420676964459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34381692762 -1281.34386557557 -0.000048647952 -1281.34386918139 -0.000003605820 -1281.34386921342 -0.000000032028 -1281.34386957446 -0.000000361038 -1281.34386959725 -0.000000022794 -1281.34386960313 -0.000000005875 -1281.34386960446 -0.000000001337 -1281.34386960494 -0.000000000470 -1281.34386960506 -0.000000000124 -1281.34386960508 -0.000000000018 -1281.34386960516 -0.000000000080 -1281.34386961 12 1.203721627630e+03 -8.874196466971e+03 3.420578734335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34395341467 -1281.34400229653 -0.000048881864 -1281.34400590977 -0.000003613236 -1281.34400594486 -0.000000035094 -1281.34400631282 -0.000000367961 -1281.34400633558 -0.000000022754 -1281.34400634132 -0.000000005738 -1281.34400634265 -0.000000001331 -1281.34400634309 -0.000000000446 -1281.34400634325 -0.000000000153 -1281.34400634330 -0.000000000054 -1281.34400634325 0.000000000048 -1281.34400634 12 1.203721526046e+03 -8.874019386795e+03 3.420487711201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34408764617 -1281.34413678809 -0.000049141922 -1281.34414040929 -0.000003621199 -1281.34414044931 -0.000000040020 -1281.34414082327 -0.000000373955 -1281.34414084590 -0.000000022639 -1281.34414085160 -0.000000005697 -1281.34414085293 -0.000000001324 -1281.34414085333 -0.000000000409 -1281.34414085350 -0.000000000166 -1281.34414085356 -0.000000000062 -1281.34414085357 -0.000000000004 -1281.34414085 12 1.203721449916e+03 -8.873855069770e+03 3.420402983513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34421971802 -1281.34426914325 -0.000049425227 -1281.34427277305 -0.000003629803 -1281.34427282002 -0.000000046973 -1281.34427319880 -0.000000378782 -1281.34427322148 -0.000000022676 -1281.34427322708 -0.000000005598 -1281.34427322839 -0.000000001311 -1281.34427322874 -0.000000000353 -1281.34427322893 -0.000000000186 -1281.34427322898 -0.000000000052 -1281.34427322898 -0.000000000000 -1281.34427323 12 1.203721388821e+03 -8.873702011317e+03 3.420323809874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34434971748 -1281.34439942849 -0.000049711010 -1281.34440306600 -0.000003637507 -1281.34440312189 -0.000000055894 -1281.34440350408 -0.000000382187 -1281.34440352679 -0.000000022712 -1281.34440353225 -0.000000005462 -1281.34440353350 -0.000000001246 -1281.34440353393 -0.000000000426 -1281.34440353409 -0.000000000164 -1281.34440353411 -0.000000000016 -1281.34440353414 -0.000000000035 -1281.34440353 12 1.203721335540e+03 -8.873559437073e+03 3.420249818070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34447769259 -1281.34452768089 -0.000049988298 -1281.34453132465 -0.000003643761 -1281.34453139116 -0.000000066515 -1281.34453177522 -0.000000384055 -1281.34453179793 -0.000000022714 -1281.34453180329 -0.000000005356 -1281.34453180453 -0.000000001241 -1281.34453180489 -0.000000000360 -1281.34453180504 -0.000000000150 -1281.34453180509 -0.000000000047 -1281.34453180510 -0.000000000015 -1281.34453181 12 1.203721286655e+03 -8.873427231105e+03 3.420180965361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34460364913 -1281.34465389227 -0.000050243141 -1281.34465754040 -0.000003648131 -1281.34465761862 -0.000000078220 -1281.34465800294 -0.000000384320 -1281.34465802561 -0.000000022671 -1281.34465803086 -0.000000005246 -1281.34465803207 -0.000000001211 -1281.34465803242 -0.000000000347 -1281.34465803257 -0.000000000149 -1281.34465803262 -0.000000000054 -1281.34465803265 -0.000000000033 -1281.34465803 12 1.203721242008e+03 -8.873305744709e+03 3.420117439757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34472755504 -1281.34477800298 -0.000050447942 -1281.34478165173 -0.000003648749 -1281.34478174196 -0.000000090236 -1281.34478212504 -0.000000383079 -1281.34478214761 -0.000000022572 -1281.34478215270 -0.000000005084 -1281.34478215389 -0.000000001196 -1281.34478215425 -0.000000000358 -1281.34478215437 -0.000000000123 -1281.34478215441 -0.000000000032 -1281.34478215442 -0.000000000010 -1281.34478215 12 1.203721199327e+03 -8.873195333158e+03 3.420059434137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34484931935 -1281.34489992337 -0.000050604024 -1281.34490356943 -0.000003646058 -1281.34490367100 -0.000000101574 -1281.34490405126 -0.000000380259 -1281.34490407367 -0.000000022405 -1281.34490407859 -0.000000004916 -1281.34490407970 -0.000000001120 -1281.34490408008 -0.000000000378 -1281.34490408020 -0.000000000112 -1281.34490408027 -0.000000000076 -1281.34490408025 0.000000000017 -1281.34490408 12 1.203721153076e+03 -8.873096592732e+03 3.420007267679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34496885647 -1281.34501958170 -0.000050725230 -1281.34502322255 -0.000003640849 -1281.34502333482 -0.000000112275 -1281.34502371078 -0.000000375953 -1281.34502373292 -0.000000022139 -1281.34502373767 -0.000000004755 -1281.34502373879 -0.000000001116 -1281.34502373912 -0.000000000332 -1281.34502373921 -0.000000000093 -1281.34502373926 -0.000000000050 -1281.34502374 11 1.203721097521e+03 -8.873010961727e+03 3.419961680118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34508613474 -1281.34513699249 -0.000050857751 -1281.34514062855 -0.000003636057 -1281.34514075199 -0.000000123442 -1281.34514112272 -0.000000370730 -1281.34514114462 -0.000000021900 -1281.34514114925 -0.000000004629 -1281.34514115031 -0.000000001057 -1281.34514115062 -0.000000000311 -1281.34514115072 -0.000000000097 -1281.34514115079 -0.000000000076 -1281.34514115 11 1.203721023611e+03 -8.872940148301e+03 3.419923539689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34520112634 -1281.34525227886 -0.000051152524 -1281.34525592458 -0.000003645716 -1281.34525605926 -0.000000134686 -1281.34525642701 -0.000000367751 -1281.34525644920 -0.000000022181 -1281.34525645371 -0.000000004519 -1281.34525645478 -0.000000001061 -1281.34525645505 -0.000000000276 -1281.34525645517 -0.000000000123 -1281.34525645520 -0.000000000024 -1281.34525646 11 1.203720931489e+03 -8.872880346559e+03 3.419890917728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34531403481 -1281.34536557185 -0.000051537043 -1281.34536923665 -0.000003664795 -1281.34536938196 -0.000000145308 -1281.34536974792 -0.000000365959 -1281.34536977057 -0.000000022656 -1281.34536977500 -0.000000004428 -1281.34536977604 -0.000000001045 -1281.34536977631 -0.000000000269 -1281.34536977643 -0.000000000120 -1281.34536977649 -0.000000000062 -1281.34536978 11 1.203720825055e+03 -8.872829529612e+03 3.419862784101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34542499509 -1281.34547696347 -0.000051968382 -1281.34548064967 -0.000003686200 -1281.34548080657 -0.000000156895 -1281.34548117126 -0.000000364689 -1281.34548119434 -0.000000023083 -1281.34548119873 -0.000000004387 -1281.34548119974 -0.000000001016 -1281.34548120005 -0.000000000305 -1281.34548120015 -0.000000000096 -1281.34548120016 -0.000000000012 -1281.34548120 11 1.203720698267e+03 -8.872787585343e+03 3.419839086652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34553407268 -1281.34558652197 -0.000052449293 -1281.34559023328 -0.000003711302 -1281.34559040101 -0.000000167738 -1281.34559076489 -0.000000363874 -1281.34559078833 -0.000000023440 -1281.34559079262 -0.000000004296 -1281.34559079368 -0.000000001056 -1281.34559079393 -0.000000000248 -1281.34559079405 -0.000000000126 -1281.34559079406 -0.000000000005 -1281.34559079 11 1.203720549900e+03 -8.872754392766e+03 3.419819764184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34564134539 -1281.34569431307 -0.000052967687 -1281.34569805181 -0.000003738735 -1281.34569823000 -0.000000178189 -1281.34569859329 -0.000000363295 -1281.34569861708 -0.000000023790 -1281.34569862127 -0.000000004190 -1281.34569862232 -0.000000001044 -1281.34569862256 -0.000000000244 -1281.34569862273 -0.000000000171 -1281.34569862273 -0.000000000000 -1281.34569862 11 1.203720385647e+03 -8.872730185376e+03 3.419804933536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34574687519 -1281.34580044057 -0.000053565379 -1281.34580421193 -0.000003771363 -1281.34580440147 -0.000000189544 -1281.34580476543 -0.000000363960 -1281.34580478956 -0.000000024129 -1281.34580479376 -0.000000004197 -1281.34580479478 -0.000000001025 -1281.34580479507 -0.000000000290 -1281.34580479518 -0.000000000103 -1281.34580479520 -0.000000000022 -1281.34580480 11 1.203720202281e+03 -8.872712715394e+03 3.419793472596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34585074742 -1281.34590501466 -0.000054267246 -1281.34590882460 -0.000003809937 -1281.34590902851 -0.000000203907 -1281.34590939506 -0.000000366553 -1281.34590941979 -0.000000024727 -1281.34590942391 -0.000000004121 -1281.34590942500 -0.000000001091 -1281.34590942525 -0.000000000246 -1281.34590942537 -0.000000000122 -1281.34590942537 -0.000000000003 -1281.34590943 11 1.203719995713e+03 -8.872697308210e+03 3.419783045623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 16600 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.23D-01 6.82D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.44D-02 2.35D-02. 156 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.06D-04 2.72D-03. 156 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 4.74D-06 2.58D-04. 156 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 4.80D-08 2.38D-05. 156 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 3.38D-10 1.69D-06. 144 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 2.24D-12 1.21D-07. 50 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.22D-14 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1130 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1281.34595286112 -1281.34600815874 -0.000055297624 -1281.34601202995 -0.000003871206 -1281.34601225383 -0.000000223879 -1281.34601262832 -0.000000374494 -1281.34601265385 -0.000000025530 -1281.34601265808 -0.000000004232 -1281.34601265913 -0.000000001049 -1281.34601265940 -0.000000000273 -1281.34601265953 -0.000000000121 -1281.34601265953 -0.000000000005 -1281.34601266 11 1.203720115664e+03 -8.872682374417e+03 3.419772644956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34605401866 -1281.34611003673 -0.000056018072 -1281.34611395197 -0.000003915233 -1281.34611418836 -0.000000236399 -1281.34611456605 -0.000000377687 -1281.34611459226 -0.000000026210 -1281.34611459647 -0.000000004212 -1281.34611459753 -0.000000001059 -1281.34611459781 -0.000000000274 -1281.34611459793 -0.000000000121 -1281.34611459794 -0.000000000015 -1281.34611460 11 1.203719685725e+03 -8.872655246156e+03 3.419756455938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34615378011 -1281.34621068105 -0.000056900943 -1281.34621464243 -0.000003961381 -1281.34621490440 -0.000000261973 -1281.34621528811 -0.000000383705 -1281.34621531522 -0.000000027112 -1281.34621531948 -0.000000004260 -1281.34621532059 -0.000000001112 -1281.34621532086 -0.000000000271 -1281.34621532099 -0.000000000122 -1281.34621532096 0.000000000021 -1281.34621532 11 1.203719445283e+03 -8.872620999146e+03 3.419736575725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34625241266 -1281.34631010339 -0.000057690726 -1281.34631410565 -0.000004002261 -1281.34631438850 -0.000000282851 -1281.34631477607 -0.000000387568 -1281.34631480365 -0.000000027585 -1281.34631480795 -0.000000004297 -1281.34631480912 -0.000000001172 -1281.34631480934 -0.000000000216 -1281.34631480946 -0.000000000121 -1281.34631480952 -0.000000000062 -1281.34631481 11 1.203719175494e+03 -8.872578935567e+03 3.419712799421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34634985250 -1281.34640818443 -0.000058331935 -1281.34641221624 -0.000004031808 -1281.34641251693 -0.000000300685 -1281.34641290557 -0.000000388649 -1281.34641293327 -0.000000027696 -1281.34641293758 -0.000000004305 -1281.34641293874 -0.000000001166 -1281.34641293901 -0.000000000264 -1281.34641293910 -0.000000000093 -1281.34641293916 -0.000000000061 -1281.34641294 11 1.203718879216e+03 -8.872533072320e+03 3.419687156815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34644598054 -1281.34650483830 -0.000058857761 -1281.34650889301 -0.000004054707 -1281.34650920689 -0.000000313886 -1281.34650959539 -0.000000388497 -1281.34650962310 -0.000000027705 -1281.34650962741 -0.000000004313 -1281.34650962852 -0.000000001115 -1281.34650962880 -0.000000000279 -1281.34650962893 -0.000000000125 -1281.34650962889 0.000000000037 -1281.34650963 11 1.203718563782e+03 -8.872486389037e+03 3.419661127807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34654057166 -1281.34659983906 -0.000059267400 -1281.34660391483 -0.000004075768 -1281.34660423230 -0.000000317470 -1281.34660462021 -0.000000387907 -1281.34660464780 -0.000000027590 -1281.34660465206 -0.000000004266 -1281.34660465323 -0.000000001167 -1281.34660465351 -0.000000000276 -1281.34660465359 -0.000000000080 -1281.34660465365 -0.000000000060 -1281.34660465 11 1.203718257850e+03 -8.872444726608e+03 3.419637617458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34663348824 -1281.34669293115 -0.000059442911 -1281.34669701132 -0.000004080167 -1281.34669732819 -0.000000316866 -1281.34669771270 -0.000000384509 -1281.34669773973 -0.000000027033 -1281.34669774394 -0.000000004212 -1281.34669774502 -0.000000001080 -1281.34669774533 -0.000000000314 -1281.34669774541 -0.000000000078 -1281.34669774543 -0.000000000014 -1281.34669775 11 1.203717959727e+03 -8.872413698082e+03 3.419619449202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34672438070 -1281.34678384657 -0.000059465879 -1281.34678792155 -0.000004074979 -1281.34678823106 -0.000000309510 -1281.34678860982 -0.000000378761 -1281.34678863602 -0.000000026194 -1281.34678864008 -0.000000004065 -1281.34678864115 -0.000000001061 -1281.34678864137 -0.000000000220 -1281.34678864146 -0.000000000092 -1281.34678864148 -0.000000000018 -1281.34678864 11 1.203717669918e+03 -8.872400261531e+03 3.419610115879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34681297660 -1281.34687237101 -0.000059394413 -1281.34687643376 -0.000004062750 -1281.34687672961 -0.000000295854 -1281.34687710075 -0.000000371132 -1281.34687712573 -0.000000024983 -1281.34687712967 -0.000000003944 -1281.34687713069 -0.000000001015 -1281.34687713087 -0.000000000186 -1281.34687713097 -0.000000000100 -1281.34687713101 -0.000000000038 -1281.34687713 11 1.203717394904e+03 -8.872410816464e+03 3.419612830959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34689904949 -1281.34695836459 -0.000059315102 -1281.34696241296 -0.000004048370 -1281.34696268995 -0.000000276996 -1281.34696305224 -0.000000362284 -1281.34696307580 -0.000000023559 -1281.34696307955 -0.000000003758 -1281.34696308042 -0.000000000863 -1281.34696308065 -0.000000000230 -1281.34696308073 -0.000000000085 -1281.34696308076 -0.000000000034 -1281.34696308 11 1.203717136566e+03 -8.872451086703e+03 3.419630473188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34698249301 -1281.34704173075 -0.000059237742 -1281.34704576224 -0.000004031490 -1281.34704601813 -0.000000255890 -1281.34704637103 -0.000000352903 -1281.34704639285 -0.000000021815 -1281.34704639645 -0.000000003608 -1281.34704639727 -0.000000000817 -1281.34704639745 -0.000000000177 -1281.34704639749 -0.000000000043 -1281.34704639750 -0.000000000004 -1281.34704640 11 1.203716906712e+03 -8.872524872196e+03 3.419664957521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34706333150 -1281.34712236433 -0.000059032829 -1281.34712636614 -0.000004001807 -1281.34712660476 -0.000000238623 -1281.34712694700 -0.000000342245 -1281.34712696715 -0.000000020143 -1281.34712697045 -0.000000003301 -1281.34712697118 -0.000000000736 -1281.34712697137 -0.000000000186 -1281.34712697143 -0.000000000058 -1281.34712697144 -0.000000000015 -1281.34712697 11 1.203716719140e+03 -8.872633229987e+03 3.419716830444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34714156238 -1281.34720018081 -0.000058618430 -1281.34720413392 -0.000003953110 -1281.34720436249 -0.000000228566 -1281.34720469185 -0.000000329366 -1281.34720471061 -0.000000018757 -1281.34720471371 -0.000000003104 -1281.34720471442 -0.000000000709 -1281.34720471453 -0.000000000110 -1281.34720471462 -0.000000000092 -1281.34720471465 -0.000000000022 -1281.34720471 11 1.203716569621e+03 -8.872776650841e+03 3.419786354714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34721702626 -1281.34727518251 -0.000058156249 -1281.34727908162 -0.000003899107 -1281.34727930266 -0.000000221041 -1281.34727961844 -0.000000315779 -1281.34727963619 -0.000000017753 -1281.34727963912 -0.000000002934 -1281.34727963974 -0.000000000613 -1281.34727963989 -0.000000000151 -1281.34727963989 -0.000000000008 -1281.34727963995 -0.000000000050 -1281.34727964 11 1.203716436636e+03 -8.872956532948e+03 3.419874227864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34728973668 -1281.34734746812 -0.000057731435 -1281.34735131727 -0.000003849159 -1281.34735153013 -0.000000212853 -1281.34735183298 -0.000000302851 -1281.34735185000 -0.000000017023 -1281.34735185278 -0.000000002779 -1281.34735185339 -0.000000000608 -1281.34735185346 -0.000000000075 -1281.34735185354 -0.000000000077 -1281.34735185353 0.000000000015 -1281.34735185 11 1.203716319044e+03 -8.873174310061e+03 3.419981145222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34735988579 -1281.34741716204 -0.000057276248 -1281.34742096026 -0.000003798216 -1281.34742116632 -0.000000206066 -1281.34742145715 -0.000000290829 -1281.34742147365 -0.000000016496 -1281.34742147629 -0.000000002642 -1281.34742147687 -0.000000000580 -1281.34742147701 -0.000000000139 -1281.34742147703 -0.000000000019 -1281.34742147704 -0.000000000010 -1281.34742148 11 1.203716229803e+03 -8.873429104630e+03 3.420106649493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34742758708 -1281.34748431355 -0.000056726466 -1281.34748805481 -0.000003741257 -1281.34748825790 -0.000000203090 -1281.34748853653 -0.000000278638 -1281.34748855290 -0.000000016367 -1281.34748855550 -0.000000002602 -1281.34748855604 -0.000000000543 -1281.34748855618 -0.000000000133 -1281.34748855624 -0.000000000065 -1281.34748855623 0.000000000016 -1281.34748855626 -0.000000000034 -1281.34748856 12 1.203716175735e+03 -8.873719696144e+03 3.420250140281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34749286970 -1281.34754906012 -0.000056190416 -1281.34755274540 -0.000003685282 -1281.34755294903 -0.000000203634 -1281.34755321632 -0.000000267288 -1281.34755323302 -0.000000016693 -1281.34755323549 -0.000000002472 -1281.34755323608 -0.000000000593 -1281.34755323619 -0.000000000106 -1281.34755323624 -0.000000000057 -1281.34755323627 -0.000000000022 -1281.34755323627 -0.000000000004 -1281.34755324 12 1.203716120755e+03 -8.874041448335e+03 3.420409306353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34755571487 -1281.34761160205 -0.000055887186 -1281.34761524911 -0.000003647058 -1281.34761545043 -0.000000201324 -1281.34761570821 -0.000000257776 -1281.34761572534 -0.000000017132 -1281.34761572781 -0.000000002472 -1281.34761572841 -0.000000000600 -1281.34761572860 -0.000000000184 -1281.34761572864 -0.000000000044 -1281.34761572865 -0.000000000005 -1281.34761572865 -0.000000000003 -1281.34761573 12 1.203716038220e+03 -8.874396119474e+03 3.420585020194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 16600 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.23D-01 6.50D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.43D-02 2.46D-02. 156 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.00D-04 2.51D-03. 156 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 4.40D-06 2.32D-04. 156 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 4.40D-08 2.04D-05. 156 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 3.11D-10 1.52D-06. 146 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 2.09D-12 1.11D-07. 49 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.14D-14 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 1131 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1281.34761555679 -1281.34767216331 -0.000056606527 -1281.34767583852 -0.000003675202 -1281.34767603738 -0.000000198861 -1281.34767629028 -0.000000252907 -1281.34767630829 -0.000000018001 -1281.34767631075 -0.000000002465 -1281.34767631140 -0.000000000648 -1281.34767631158 -0.000000000177 -1281.34767631163 -0.000000000052 -1281.34767631167 -0.000000000043 -1281.34767631164 0.000000000030 -1281.34767631 12 1.203716417863e+03 -8.874786709513e+03 3.420778437171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34767450689 -1281.34773108826 -0.000056581364 -1281.34773476287 -0.000003674612 -1281.34773493688 -0.000000174010 -1281.34773518582 -0.000000248939 -1281.34773520386 -0.000000018039 -1281.34773520632 -0.000000002463 -1281.34773520700 -0.000000000684 -1281.34773520721 -0.000000000205 -1281.34773520729 -0.000000000077 -1281.34773520731 -0.000000000026 -1281.34773520734 -0.000000000025 -1281.34773521 12 1.203715991982e+03 -8.875201411701e+03 3.420984449061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34773168015 -1281.34778849687 -0.000056816723 -1281.34779218086 -0.000003683993 -1281.34779234027 -0.000000159405 -1281.34779258731 -0.000000247042 -1281.34779260538 -0.000000018068 -1281.34779260786 -0.000000002479 -1281.34779260857 -0.000000000715 -1281.34779260879 -0.000000000216 -1281.34779260884 -0.000000000053 -1281.34779260892 -0.000000000074 -1281.34779260892 -0.000000000003 -1281.34779261 12 1.203715864739e+03 -8.875651952164e+03 3.421208215982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34778755571 -1281.34784448086 -0.000056925157 -1281.34784817186 -0.000003690996 -1281.34784831338 -0.000000141519 -1281.34784855870 -0.000000245319 -1281.34784857679 -0.000000018096 -1281.34784857927 -0.000000002480 -1281.34784858007 -0.000000000794 -1281.34784858030 -0.000000000228 -1281.34784858037 -0.000000000079 -1281.34784858045 -0.000000000080 -1281.34784858048 -0.000000000021 -1281.34784858 12 1.203715742593e+03 -8.876131080711e+03 3.421446310799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34784228017 -1281.34789907207 -0.000056791896 -1281.34790275224 -0.000003680172 -1281.34790288309 -0.000000130854 -1281.34790312476 -0.000000241668 -1281.34790314331 -0.000000018543 -1281.34790314583 -0.000000002528 -1281.34790314663 -0.000000000799 -1281.34790314690 -0.000000000266 -1281.34790314700 -0.000000000102 -1281.34790314703 -0.000000000031 -1281.34790314704 -0.000000000002 -1281.34790315 12 1.203715623514e+03 -8.876634384464e+03 3.421696552531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34789554950 -1281.34795231194 -0.000056762441 -1281.34795598646 -0.000003674519 -1281.34795610978 -0.000000123321 -1281.34795634715 -0.000000237372 -1281.34795636645 -0.000000019303 -1281.34795636909 -0.000000002637 -1281.34795636994 -0.000000000853 -1281.34795637022 -0.000000000281 -1281.34795637033 -0.000000000106 -1281.34795637036 -0.000000000025 -1281.34795637037 -0.000000000010 -1281.34795637 12 1.203715480023e+03 -8.877158833986e+03 3.421957441558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34794730071 -1281.34800431278 -0.000057012072 -1281.34800800059 -0.000003687809 -1281.34800811448 -0.000000113890 -1281.34800834832 -0.000000233838 -1281.34800836840 -0.000000020082 -1281.34800837103 -0.000000002626 -1281.34800837191 -0.000000000888 -1281.34800837221 -0.000000000295 -1281.34800837238 -0.000000000174 -1281.34800837242 -0.000000000038 -1281.34800837239 0.000000000028 -1281.34800837 12 1.203715300528e+03 -8.877703422201e+03 3.422228472438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34799755357 -1281.34805521087 -0.000057657300 -1281.34805893882 -0.000003727948 -1281.34805904074 -0.000000101913 -1281.34805927217 -0.000000231437 -1281.34805929289 -0.000000020714 -1281.34805929556 -0.000000002675 -1281.34805929652 -0.000000000960 -1281.34805929681 -0.000000000292 -1281.34805929694 -0.000000000131 -1281.34805929699 -0.000000000050 -1281.34805929698 0.000000000016 -1281.34805930 12 1.203715086161e+03 -8.878267437995e+03 3.422509279650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34804676603 -1281.34810506922 -0.000058303196 -1281.34810884087 -0.000003771642 -1281.34810892979 -0.000000088927 -1281.34810915906 -0.000000229263 -1281.34810918010 -0.000000021047 -1281.34810918283 -0.000000002727 -1281.34810918379 -0.000000000956 -1281.34810918413 -0.000000000348 -1281.34810918427 -0.000000000135 -1281.34810918433 -0.000000000061 -1281.34810918434 -0.000000000005 -1281.34810918 12 1.203714862761e+03 -8.878850911568e+03 3.422799854189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34809601833 -1281.34815379994 -0.000057781607 -1281.34815754494 -0.000003745005 -1281.34815762459 -0.000000079649 -1281.34815784934 -0.000000224745 -1281.34815787052 -0.000000021186 -1281.34815787328 -0.000000002755 -1281.34815787435 -0.000000001074 -1281.34815787470 -0.000000000344 -1281.34815787482 -0.000000000126 -1281.34815787488 -0.000000000053 -1281.34815787490 -0.000000000025 -1281.34815787 12 1.203714679086e+03 -8.879456543500e+03 3.423101516987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34814529512 -1281.34820128878 -0.000055993657 -1281.34820492816 -0.000003639383 -1281.34820500188 -0.000000073712 -1281.34820522050 -0.000000218623 -1281.34820524151 -0.000000021008 -1281.34820524441 -0.000000002904 -1281.34820524552 -0.000000001109 -1281.34820524589 -0.000000000370 -1281.34820524608 -0.000000000188 -1281.34820524609 -0.000000000006 -1281.34820524611 -0.000000000027 -1281.34820525 12 1.203714536542e+03 -8.880088344891e+03 3.423416272834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34819260417 -1281.34824752925 -0.000054925082 -1281.34825110789 -0.000003578640 -1281.34825117213 -0.000000064244 -1281.34825138684 -0.000000214709 -1281.34825140737 -0.000000020527 -1281.34825141034 -0.000000002976 -1281.34825141148 -0.000000001139 -1281.34825141187 -0.000000000390 -1281.34825141202 -0.000000000147 -1281.34825141211 -0.000000000087 -1281.34825141213 -0.000000000025 -1281.34825141 12 1.203714356844e+03 -8.880746105430e+03 3.423744047580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34823740548 -1281.34829275379 -0.000055348307 -1281.34829636668 -0.000003612890 -1281.34829641654 -0.000000049861 -1281.34829662949 -0.000000212951 -1281.34829664923 -0.000000019734 -1281.34829665231 -0.000000003088 -1281.34829665348 -0.000000001162 -1281.34829665390 -0.000000000421 -1281.34829665407 -0.000000000176 -1281.34829665413 -0.000000000059 -1281.34829665414 -0.000000000010 -1281.34829665 12 1.203714152079e+03 -8.881426227165e+03 3.424083018489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34828054003 -1281.34833719554 -0.000056655510 -1281.34834090048 -0.000003704948 -1281.34834093480 -0.000000034315 -1281.34834114507 -0.000000210268 -1281.34834116384 -0.000000018770 -1281.34834116698 -0.000000003139 -1281.34834116814 -0.000000001166 -1281.34834116855 -0.000000000404 -1281.34834116873 -0.000000000184 -1281.34834116881 -0.000000000077 -1281.34834116886 -0.000000000048 -1281.34834117 12 1.203713967584e+03 -8.882124074849e+03 3.424430860627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34832314464 -1281.34838076374 -0.000057619104 -1281.34838453108 -0.000003767337 -1281.34838455915 -0.000000028078 -1281.34838476801 -0.000000208858 -1281.34838478622 -0.000000018207 -1281.34838478942 -0.000000003196 -1281.34838479062 -0.000000001206 -1281.34838479107 -0.000000000444 -1281.34838479128 -0.000000000217 -1281.34838479134 -0.000000000055 -1281.34838479137 -0.000000000035 -1281.34838479 12 1.203713871201e+03 -8.882830687393e+03 3.424783126336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34836708575 -1281.34842330147 -0.000056215727 -1281.34842697784 -0.000003676365 -1281.34842701049 -0.000000032652 -1281.34842721660 -0.000000206107 -1281.34842723561 -0.000000019008 -1281.34842723894 -0.000000003331 -1281.34842724020 -0.000000001267 -1281.34842724064 -0.000000000440 -1281.34842724085 -0.000000000210 -1281.34842724093 -0.000000000075 -1281.34842724092 0.000000000005 -1281.34842724 12 1.203713928634e+03 -8.883540990331e+03 3.425137279835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34840642410 -1281.34846424595 -0.000057821851 -1281.34846799917 -0.000003753224 -1281.34846805004 -0.000000050871 -1281.34846825506 -0.000000205020 -1281.34846827659 -0.000000021524 -1281.34846828017 -0.000000003580 -1281.34846828166 -0.000000001492 -1281.34846828218 -0.000000000519 -1281.34846828238 -0.000000000198 -1281.34846828241 -0.000000000030 -1281.34846828244 -0.000000000030 -1281.34846828 12 1.203713821903e+03 -8.884245127395e+03 3.425488577010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34844922837 -1281.34850380980 -0.000054581428 -1281.34850737195 -0.000003562150 -1281.34850748147 -0.000000109515 -1281.34850763856 -0.000000157096 -1281.34850767201 -0.000000033445 -1281.34850767527 -0.000000003260 -1281.34850767693 -0.000000001660 -1281.34850767730 -0.000000000373 -1281.34850767754 -0.000000000234 -1281.34850767762 -0.000000000086 -1281.34850767763 -0.000000000007 -1281.34850768 12 1.203714071678e+03 -8.884959389083e+03 3.425844717727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34844127439 -1281.34853380092 -0.000092526530 -1281.34853950688 -0.000005705960 -1281.34854008483 -0.000000577945 -1281.34854021380 -0.000000128970 -1281.34854028419 -0.000000070396 -1281.34854029267 -0.000000008475 -1281.34854029454 -0.000000001875 -1281.34854029509 -0.000000000548 -1281.34854029536 -0.000000000270 -1281.34854029542 -0.000000000063 -1281.34854029542 -0.000000000001 -1281.34854029541 0.000000000017 -1281.34854030 13 1.203712565431e+03 -8.885593357279e+03 3.426161934569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34848165979 -1281.34857051497 -0.000088855172 -1281.34857602466 -0.000005509688 -1281.34857705250 -0.000001027842 -1281.34857710006 -0.000000047563 -1281.34857718059 -0.000000080533 -1281.34857718855 -0.000000007961 -1281.34857719009 -0.000000001536 -1281.34857719053 -0.000000000443 -1281.34857719081 -0.000000000276 -1281.34857719091 -0.000000000102 -1281.34857719089 0.000000000025 -1281.34857719091 -0.000000000022 -1281.34857719 13 1.203713618214e+03 -8.886258546773e+03 3.426492951364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 16593 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.24D-01 6.22D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.44D-02 2.50D-02. 156 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.05D-04 2.42D-03. 156 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 4.10D-06 2.47D-04. 156 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 4.04D-08 1.63D-05. 156 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 2.90D-10 1.47D-06. 151 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 1.97D-12 1.07D-07. 46 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.08D-14 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1133 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1281.34854941282 -1281.34861577025 -0.000066357429 -1281.34861994095 -0.000004170704 -1281.34862039057 -0.000000449614 -1281.34862052074 -0.000000130176 -1281.34862058068 -0.000000059938 -1281.34862059055 -0.000000009865 -1281.34862059404 -0.000000003492 -1281.34862059497 -0.000000000930 -1281.34862059533 -0.000000000359 -1281.34862059543 -0.000000000100 -1281.34862059543 -0.000000000002 -1281.34862060 12 1.203714070250e+03 -8.887030471786e+03 3.426878252576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34859275143 -1281.34865226836 -0.000059516936 -1281.34865612257 -0.000003854207 -1281.34865614576 -0.000000023194 -1281.34865636322 -0.000000217458 -1281.34865638151 -0.000000018289 -1281.34865638488 -0.000000003369 -1281.34865638610 -0.000000001216 -1281.34865638651 -0.000000000417 -1281.34865638669 -0.000000000182 -1281.34865638674 -0.000000000044 -1281.34865638674 -0.000000000006 -1281.34865639 12 1.203713827758e+03 -8.887737312934e+03 3.427231153940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34862951714 -1281.34868713792 -0.000057620784 -1281.34869088202 -0.000003744092 -1281.34869093095 -0.000000048939 -1281.34869112090 -0.000000189946 -1281.34869114277 -0.000000021869 -1281.34869114671 -0.000000003940 -1281.34869114811 -0.000000001405 -1281.34869114864 -0.000000000523 -1281.34869114881 -0.000000000171 -1281.34869114890 -0.000000000091 -1281.34869114891 -0.000000000007 -1281.34869115 12 1.203713553708e+03 -8.888455278756e+03 3.427589775512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34866282305 -1281.34872082586 -0.000058002817 -1281.34872458767 -0.000003761808 -1281.34872462957 -0.000000041900 -1281.34872482667 -0.000000197095 -1281.34872484757 -0.000000020904 -1281.34872485130 -0.000000003731 -1281.34872485262 -0.000000001312 -1281.34872485309 -0.000000000471 -1281.34872485325 -0.000000000161 -1281.34872485334 -0.000000000088 -1281.34872485334 -0.000000000002 -1281.34872485 12 1.203713547158e+03 -8.889169178228e+03 3.427946224647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34869599711 -1281.34875347104 -0.000057473935 -1281.34875720332 -0.000003732274 -1281.34875724370 -0.000000040383 -1281.34875743920 -0.000000195496 -1281.34875745973 -0.000000020534 -1281.34875746352 -0.000000003794 -1281.34875746482 -0.000000001299 -1281.34875746528 -0.000000000453 -1281.34875746546 -0.000000000186 -1281.34875746550 -0.000000000038 -1281.34875746551 -0.000000000014 -1281.34875747 12 1.203713506244e+03 -8.889880204976e+03 3.428301311455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34872851214 -1281.34878503873 -0.000056526588 -1281.34878871580 -0.000003677067 -1281.34878875532 -0.000000039523 -1281.34878894887 -0.000000193551 -1281.34878896914 -0.000000020271 -1281.34878897301 -0.000000003864 -1281.34878897424 -0.000000001235 -1281.34878897473 -0.000000000486 -1281.34878897486 -0.000000000131 -1281.34878897493 -0.000000000066 -1281.34878897494 -0.000000000011 -1281.34878897 12 1.203713489089e+03 -8.890587959851e+03 3.428654804626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34875942755 -1281.34881547473 -0.000056047186 -1281.34881912549 -0.000003650760 -1281.34881916406 -0.000000038568 -1281.34881935581 -0.000000191745 -1281.34881937585 -0.000000020047 -1281.34881937958 -0.000000003726 -1281.34881938085 -0.000000001266 -1281.34881938130 -0.000000000459 -1281.34881938147 -0.000000000161 -1281.34881938151 -0.000000000044 -1281.34881938153 -0.000000000017 -1281.34881938 12 1.203713449917e+03 -8.891288588376e+03 3.429004809020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34878980496 -1281.34884484766 -0.000055042700 -1281.34884844134 -0.000003593685 -1281.34884847910 -0.000000037756 -1281.34884866858 -0.000000189482 -1281.34884868837 -0.000000019791 -1281.34884869212 -0.000000003748 -1281.34884869334 -0.000000001216 -1281.34884869379 -0.000000000454 -1281.34884869392 -0.000000000133 -1281.34884869403 -0.000000000104 -1281.34884869402 0.000000000008 -1281.34884869 12 1.203713441466e+03 -8.891980322714e+03 3.429350412607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34881844153 -1281.34887312091 -0.000054679381 -1281.34887669521 -0.000003574305 -1281.34887673154 -0.000000036327 -1281.34887692124 -0.000000189702 -1281.34887694066 -0.000000019414 -1281.34887694442 -0.000000003765 -1281.34887694558 -0.000000001160 -1281.34887694601 -0.000000000425 -1281.34887694617 -0.000000000164 -1281.34887694626 -0.000000000089 -1281.34887694625 0.000000000007 -1281.34887695 12 1.203713379742e+03 -8.892660864136e+03 3.429690522186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34884689666 -1281.34890044887 -0.000053552209 -1281.34890396026 -0.000003511389 -1281.34890399394 -0.000000033679 -1281.34890418353 -0.000000189594 -1281.34890420248 -0.000000018950 -1281.34890420622 -0.000000003741 -1281.34890420740 -0.000000001182 -1281.34890420780 -0.000000000399 -1281.34890420799 -0.000000000189 -1281.34890420804 -0.000000000045 -1281.34890420807 -0.000000000028 -1281.34890421 12 1.203713380064e+03 -8.893330557387e+03 3.430025235480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34887190430 -1281.34892668293 -0.000054778628 -1281.34893026976 -0.000003586834 -1281.34893030349 -0.000000033732 -1281.34893049357 -0.000000190078 -1281.34893051230 -0.000000018726 -1281.34893051608 -0.000000003782 -1281.34893051727 -0.000000001192 -1281.34893051764 -0.000000000373 -1281.34893051780 -0.000000000156 -1281.34893051788 -0.000000000076 -1281.34893051791 -0.000000000032 -1281.34893052 12 1.203713178904e+03 -8.893982681074e+03 3.430351343865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34890073461 -1281.34895225087 -0.000051516259 -1281.34895565479 -0.000003403914 -1281.34895569549 -0.000000040707 -1281.34895587496 -0.000000179469 -1281.34895589537 -0.000000020413 -1281.34895589891 -0.000000003537 -1281.34895590015 -0.000000001234 -1281.34895590048 -0.000000000330 -1281.34895590067 -0.000000000196 -1281.34895590074 -0.000000000071 -1281.34895590077 -0.000000000024 -1281.34895590 12 1.203713408449e+03 -8.894625594063e+03 3.430672646654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34890614033 -1281.34897469095 -0.000068550619 -1281.34897908118 -0.000004390236 -1281.34897923691 -0.000000155725 -1281.34897937725 -0.000000140345 -1281.34897941474 -0.000000037491 -1281.34897941927 -0.000000004523 -1281.34897942095 -0.000000001680 -1281.34897942124 -0.000000000292 -1281.34897942148 -0.000000000242 -1281.34897942153 -0.000000000052 -1281.34897942152 0.000000000015 -1281.34897942 12 1.203712161791e+03 -8.895221599233e+03 3.430971400444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34893472209 -1281.34899699533 -0.000062273231 -1281.34900101592 -0.000004020598 -1281.34900141747 -0.000000401543 -1281.34900149401 -0.000000076548 -1281.34900156011 -0.000000066096 -1281.34900156487 -0.000000004760 -1281.34900156657 -0.000000001703 -1281.34900156691 -0.000000000341 -1281.34900156712 -0.000000000207 -1281.34900156721 -0.000000000088 -1281.34900156722 -0.000000000011 -1281.34900157 12 1.203714033350e+03 -8.895819667953e+03 3.431269374840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34888414876 -1281.34901005095 -0.000125902197 -1281.34901772645 -0.000007675495 -1281.34901869192 -0.000000965476 -1281.34901877472 -0.000000082791 -1281.34901884706 -0.000000072346 -1281.34901885799 -0.000000010928 -1281.34901885930 -0.000000001311 -1281.34901885970 -0.000000000402 -1281.34901885991 -0.000000000211 -1281.34901885996 -0.000000000048 -1281.34901885997 -0.000000000004 -1281.34901885997 -0.000000000008 -1281.34901886 13 1.203710156223e+03 -8.896275741664e+03 3.431499669919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34898481617 -1281.34904362637 -0.000058810206 -1281.34904749669 -0.000003870315 -1281.34904814763 -0.000000650946 -1281.34904821611 -0.000000068473 -1281.34904828679 -0.000000070683 -1281.34904829560 -0.000000008809 -1281.34904829789 -0.000000002295 -1281.34904829844 -0.000000000541 -1281.34904829878 -0.000000000341 -1281.34904829890 -0.000000000120 -1281.34904829888 0.000000000016 -1281.34904830 12 1.203713031923e+03 -8.896881029004e+03 3.431800841560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34900483182 -1281.34906620982 -0.000061377993 -1281.34907009930 -0.000003889488 -1281.34907029852 -0.000000199217 -1281.34907043533 -0.000000136810 -1281.34907047562 -0.000000040291 -1281.34907048034 -0.000000004718 -1281.34907048190 -0.000000001558 -1281.34907048228 -0.000000000384 -1281.34907048243 -0.000000000149 -1281.34907048250 -0.000000000070 -1281.34907048252 -0.000000000018 -1281.34907048 12 1.203712489491e+03 -8.897486218168e+03 3.432103826308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34903292184 -1281.34908821605 -0.000055294212 -1281.34909190580 -0.000003689754 -1281.34909202237 -0.000000116568 -1281.34909219019 -0.000000167822 -1281.34909222655 -0.000000036357 -1281.34909223000 -0.000000003449 -1281.34909223133 -0.000000001334 -1281.34909223163 -0.000000000295 -1281.34909223178 -0.000000000155 -1281.34909223184 -0.000000000062 -1281.34909223188 -0.000000000040 -1281.34909223 12 1.203712061245e+03 -8.898008879865e+03 3.432365372477e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34903231435 -1281.34910761035 -0.000075295995 -1281.34911238239 -0.000004772036 -1281.34911262217 -0.000000239784 -1281.34911276105 -0.000000138883 -1281.34911281482 -0.000000053762 -1281.34911281812 -0.000000003301 -1281.34911281936 -0.000000001247 -1281.34911281968 -0.000000000316 -1281.34911281985 -0.000000000172 -1281.34911281987 -0.000000000023 -1281.34911281989 -0.000000000017 -1281.34911282 12 1.203711242241e+03 -8.898583168042e+03 3.432652714270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34907276124 -1281.34913302069 -0.000060259445 -1281.34913682285 -0.000003802163 -1281.34913714214 -0.000000319289 -1281.34913738099 -0.000000238852 -1281.34913742774 -0.000000046749 -1281.34913743072 -0.000000002981 -1281.34913743198 -0.000000001255 -1281.34913743225 -0.000000000277 -1281.34913743241 -0.000000000156 -1281.34913743247 -0.000000000056 -1281.34913743246 0.000000000009 -1281.34913743 12 1.203711872559e+03 -8.899080177104e+03 3.432900075441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 16593 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.24D-01 6.21D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.46D-02 2.61D-02. 156 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.07D-04 2.50D-03. 156 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 4.14D-06 2.66D-04. 156 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 3.79D-08 1.54D-05. 156 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 2.75D-10 1.44D-06. 149 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 1.88D-12 1.02D-07. 46 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.02D-14 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 1131 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1281.34912130470 -1281.34917330770 -0.000052003001 -1281.34917632282 -0.000003015123 -1281.34917677436 -0.000000451531 -1281.34917704217 -0.000000267813 -1281.34917707243 -0.000000030257 -1281.34917707498 -0.000000002552 -1281.34917707573 -0.000000000754 -1281.34917707588 -0.000000000150 -1281.34917707595 -0.000000000068 -1281.34917707600 -0.000000000049 -1281.34917707595 0.000000000048 -1281.34917708 12 1.203709894077e+03 -8.899691136083e+03 3.433202093491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34927058719 -1281.34932526434 -0.000054677148 -1281.34932607077 -0.000000806438 -1281.34932952748 -0.000003456706 -1281.34932992519 -0.000000397715 -1281.34932998537 -0.000000060178 -1281.34932999160 -0.000000006231 -1281.34932999290 -0.000000001297 -1281.34932999329 -0.000000000388 -1281.34932999339 -0.000000000099 -1281.34932999342 -0.000000000033 -1281.34932999344 -0.000000000023 -1281.34932999 12 1.203705689783e+03 -8.900092354555e+03 3.433385066158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1281.34680349755 -1281.34705617141 -0.000252673863 -1281.34714400619 -0.000087834778 -1281.34718587089 -0.000041864703 -1281.34719652154 -0.000010650649 -1281.34719731800 -0.000000796455 -1281.34719740219 -0.000000084194 -1281.34719743772 -0.000000035526 -1281.34719744762 -0.000000009900 -1281.34719745219 -0.000000004576 -1281.34719745350 -0.000000001306 -1281.34719745380 -0.000000000301 -1281.34719745384 -0.000000000045 -1281.34719745385 -0.000000000001 -1281.34719745 14 1.203709469045e+03 -8.900553391659e+03 3.433812427432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710261158 LenY= 6709959208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 289.696 2.946 281.800 3.420 -7.020 275.012 PT517805.300S 2024-03-12T19:40:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C C C C O H H O C O N H C H H H C H H H Rh O C O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H 0.068230 -0.177638 -0.429346 0.639837 -0.429409 0.202446 0.411646 -0.510648 0.851217 -0.491781 -0.462106 0.182457 -0.248949 0.178220 0.187665 0.173459 -0.240206 0.176836 0.183680 0.175581 0.281860 -0.508702 0.637600 -0.553179 -0.468547 0.171244 0.186944 0.167604 0.048999 0.040231 0.007649 0.026400 0.033322 -0.419735 0.157836 0.165508 0.180792 -0.426605 0.170833 0.190236 0.169307 -0.423185 0.172968 0.176229 0.169626 -0.423724 0.172243 0.181873 0.179780 -0.422928 0.161224 0.181054 0.174051 1.00000 -14.52279 -10.49836 -10.45692 -10.40367 -10.37107 -10.36862 -10.36798 -10.36729 -10.36682 -10.36572 -10.33675 -10.33495 -10.31997 -10.31942 -10.31350 -10.31042 -10.30793 -10.30792 -10.30403 -10.28201 -3.39761 -2.16802 -2.13108 -2.12902 -1.29579 -1.24958 -1.17407 -1.15284 -1.08504 -1.06387 -1.05202 -0.93397 -0.92321 -0.91972 -0.89902 -0.84578 -0.84257 -0.84172 -0.83895 -0.83040 -0.82055 -0.76105 -0.75713 -0.75293 -0.72425 -0.67050 -0.65337 -0.64914 -0.64682 -0.64267 -0.63000 -0.62398 -0.60882 -0.59247 -0.58771 -0.57524 -0.56582 -0.55378 -0.55182 -0.54466 -0.54156 -0.53997 -0.53838 -0.53324 -0.53052 -0.52720 -0.51508 -0.50681 -0.50618 -0.50421 -0.50228 -0.50114 -0.50026 -0.49970 -0.49597 -0.49371 -0.49170 -0.48277 -0.47631 -0.47427 -0.47178 -0.45652 -0.45417 -0.45304 -0.44925 -0.43762 -0.41471 -0.40082 -0.39529 -0.38352 -0.37180 -0.37115 -0.35796 -0.34126 -0.33895 -0.32836 -0.31624 -0.03550 -0.01609 0.04940 0.05206 0.07855 0.08589 0.08789 0.08964 0.09788 0.10292 0.11622 0.12188 0.14824 0.17008 0.17960 0.18322 0.18986 0.19366 0.20265 0.20593 0.20931 0.21557 0.21948 0.22149 0.22478 0.22870 0.23089 0.23350 0.23510 0.24008 0.24149 0.24687 0.24879 0.25140 0.25377 0.25725 0.26152 0.26256 0.27018 0.27269 0.27586 0.27851 0.28989 0.29203 0.29527 0.30383 0.30581 0.31215 0.31460 0.31829 0.33014 0.33251 0.33784 0.34379 0.34642 0.35874 0.36708 0.37324 0.38204 0.39338 0.39425 0.40670 0.42646 0.44452 0.45342 0.46455 0.47720 0.48702 0.48895 0.49274 0.50316 0.52349 0.52999 0.54669 0.55155 0.56440 0.57405 0.57857 0.58731 0.59572 0.59924 0.60796 0.61249 0.62679 0.64093 0.64823 0.64933 0.65805 0.67230 0.67472 0.68323 0.69264 0.69527 0.69934 0.70752 0.71089 0.71920 0.72831 0.73847 0.74097 0.74949 0.75524 0.75629 0.76192 0.76682 0.77228 0.77813 0.78005 0.79228 0.80908 0.81737 0.82752 0.82949 0.83833 0.84020 0.84149 0.85484 0.86234 0.86706 0.86774 0.87244 0.87931 0.88809 0.89132 0.89706 0.90424 0.91524 0.92138 0.93114 0.93468 0.94008 0.94763 0.95045 0.95737 0.96324 0.96970 0.97453 0.97863 0.98649 0.98879 0.99533 0.99880 1.00454 1.00995 1.01929 1.02088 1.02477 1.03276 1.03832 1.04134 1.05149 1.05915 1.06293 1.07292 1.07709 1.08420 1.08960 1.09928 1.10961 1.11717 1.12669 1.13074 1.14009 1.15120 1.15625 1.16760 1.17000 1.17382 1.18367 1.19976 1.21032 1.21664 1.22667 1.24176 1.24974 1.27356 1.27523 1.29098 1.30299 1.30800 1.32206 1.33199 1.34295 1.34614 1.34828 1.35656 1.36999 1.37583 1.39043 1.40968 1.41521 1.42577 1.44264 1.44437 1.44990 1.46287 1.48465 1.49575 1.50532 1.52240 1.53391 1.54326 1.55596 1.56596 1.57685 1.57937 1.59753 1.60868 1.61073 1.63952 1.65157 1.66278 1.66826 1.68138 1.69946 1.72377 1.73140 1.73631 1.74393 1.75775 1.77578 1.78297 1.79207 1.79956 1.80116 1.81367 1.82210 1.82714 1.84667 1.85192 1.85713 1.85973 1.88457 1.89429 1.89699 1.90352 1.91349 1.92226 1.93214 1.93359 1.93735 1.94294 1.94924 1.95615 1.96482 1.97044 1.98000 1.99182 1.99790 2.00516 2.00890 2.02909 2.03821 2.04351 2.05236 2.06158 2.07737 2.08019 2.09574 2.09995 2.10599 2.11226 2.11706 2.11834 2.11935 2.11983 2.12654 2.12933 2.13278 2.13735 2.13873 2.14433 2.14605 2.15535 2.16234 2.16550 2.16956 2.17620 2.17733 2.18115 2.19003 2.19078 2.19690 2.20076 2.20425 2.20865 2.21072 2.22006 2.23067 2.23231 2.23856 2.24497 2.25056 2.25660 2.26092 2.27138 2.28594 2.29762 2.32332 2.33049 2.35488 2.35810 2.36940 2.37607 2.38472 2.39154 2.41928 2.42956 2.43269 2.44929 2.46215 2.46828 2.47282 2.47607 2.48549 2.49056 2.49978 2.51069 2.52965 2.54089 2.54574 2.55457 2.55761 2.56201 2.58076 2.58755 2.59742 2.61692 2.62974 2.63539 2.64571 2.64873 2.66397 2.66880 2.67369 2.68611 2.71689 2.71912 2.72413 2.73136 2.73707 2.75410 2.75980 2.76837 2.77835 2.78268 2.79371 2.79699 2.80193 2.81328 2.81935 2.82604 2.83302 2.84564 2.86545 2.87459 2.89636 2.90892 2.91427 2.93197 2.94141 2.95039 2.95934 2.96679 2.96879 2.97454 2.97726 2.98748 3.00005 3.00044 3.02671 3.03531 3.05534 3.06984 3.10013 3.11034 3.11976 3.12931 3.14197 3.15239 3.16128 3.19416 3.20036 3.21359 3.25832 3.28289 3.29223 3.31766 3.32618 3.33320 3.35236 3.35890 3.36953 3.37713 3.39874 3.40714 3.47145 3.49551 3.51034 3.51675 3.52014 3.52575 3.52705 3.52997 3.53346 3.53512 3.54702 3.55278 3.55939 3.56314 3.56369 3.57521 3.59941 3.63059 3.94612 37.76301 37.92427 38.18259 49.66933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C C C C O H H O C O N H C H H H C H H H Rh O C O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H 0.067332 -0.155215 -0.269790 0.598271 -0.422620 0.210743 0.260370 -0.516007 0.841937 -0.487571 -0.460644 0.199812 -0.249594 0.179843 0.188235 0.173866 -0.240460 0.176995 0.184819 0.177161 0.273980 -0.550953 0.613108 -0.532740 -0.464761 0.158577 0.167060 0.148983 0.080385 0.015506 0.001835 0.040045 0.030957 -0.417881 0.161823 0.166088 0.191529 -0.428073 0.175907 0.195882 0.169305 -0.422837 0.182273 0.185372 0.176169 -0.426723 0.168553 0.181934 0.194384 -0.422464 0.163570 0.187447 0.178277 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 13 17 21 22 23 24 25 29 30 31 32 33 34 38 42 46 50 C C C C O O C O N C C Rh O C O C C C C C C C C C C C 0.278075 0.044597 -0.009420 0.598271 -0.422620 -0.516007 0.841937 -0.487571 -0.460644 0.292351 0.298514 0.273980 -0.550953 0.613108 -0.532740 0.009858 0.080385 0.015506 0.001835 0.040045 0.030957 0.101559 0.113021 0.120977 0.118148 0.106830 1.00000 5.49696460e-02 1.07784038e+00 -3.85288024e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1397 2.7396 -9.7930 10.1700 -109.9620 -131.7843 -154.2572 -10.9613 -7.2959 11.6927 22.0392 0.2168 -22.2561 -10.9613 -7.2959 11.6927 78.2959 33.8608 -56.9995 -14.5022 -46.6323 -32.9573 -23.4431 8.4288 2.7934 13.0141 -3468.9590 -2768.7320 -2633.3228 -167.9704 -53.2870 -36.2113 146.1550 -23.8180 146.9053 -1135.9675 -1127.5761 -886.1388 87.3294 -11.0744 26.8281