Gaussian 16 GINC-KIMIK2169 LMORAN ch3oh-cn_6311+Gd AM64L-G16RevA.03 13-Feb-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 8 8 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=(calcfc,maxstep=2) freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) nosymm scf=qc empiricaldispersion=gd3 70.09309999999999 -1 1 AuxInfo=1/0/N:5,6;1,8/CRV:1.1,2.1;/rA:8CHHHC1N1HS/rB:s1;s1;s1;;s5;;s1s7;/rC:;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-30316.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=(calcfc,maxstep=2) freq b3lyp/6-311+g(d) scrf=(smd,solvent=dich 1/8=2,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,8=3,38=5,53=9/8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=2,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,38=5,53=9/8 7/30=1/1,2,3,16 1/8=2,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3oh-cn_6311+Gd 1 2 3 4 5 6 7 8 12 1 1 1 12 14 1 32 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 31.9720718 0 1 1 1 0 2 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 5 7 2 3 4 8 6 6 6 8 1.0952 1.0951 1.0904 1.4338 3.3705 3.2339 1.1715 0.9664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 2 2 3 1 1 1 1 1 1 1 2 3 6 6 6 8 3 4 8 4 8 8 6 6 3 5 5 7 108.9033 108.6728 111.753 108.6337 111.7824 106.9917 98.3846 106.2249 31.2217 81.6636 90.1085 108.6111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3 4 8 2 4 8 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 2 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 6 7 7 7 3 5 2 5 37.2004 -80.9785 161.1837 -40.487 77.7165 -164.4528 -61.8126 60.537 179.3468 -21.9438 82.2641 22.6472 -50.9237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.34D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Berny optimization. local minimum Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00146 0.00272 0.00427 0.00539 0.02358 0.05240 0.06638 0.06885 0.12297 0.16595 0.19163 0.23194 0.25746 0.28181 0.31166 0.34462 1.13106 -5.15601764e-09 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2.05765 2.05747 2.05931 3.47776 6.46130 6.20351 2.21388 2.55581 1.92034 1.90028 1.93924 1.89967 1.93919 1.86352 1.67623 1.81064 0.53741 1.43331 1.58196 1.69437 0.73739 -1.34314 2.89246 -0.79939 1.28151 -2.95449 -1.07543 1.06882 3.13791 -0.42166 1.40614 0.43238 -0.84789 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00010 0.00009 0.00109 -0.00000 -0.00016 -0.00010 0.00008 -0.00002 0.00011 -0.00004 -0.00002 0.00018 -0.00035 -0.00006 0.00013 -0.00025 -0.00018 0.00047 0.00035 0.00033 -0.00026 -0.00015 -0.00013 0.00005 -0.00013 -0.00003 -0.00022 -0.00093 0.00018 -0.00049 -0.00000 0.00002 0.00003 0.00014 -0.00012 0.00013 0.00001 0.00008 0.00012 -0.00007 -0.00004 -0.00008 -0.00001 0.00008 0.00002 -0.00012 0.00003 -0.00008 0.00001 0.00021 0.00001 0.00009 0.00005 0.00006 -0.00002 0.00003 -0.00034 -0.00023 -0.00028 0.00004 0.00017 -0.00006 0.00009 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00122 0.00000 -0.00007 0.00001 0.00001 -0.00006 0.00003 -0.00005 0.00006 0.00019 -0.00047 -0.00004 0.00005 -0.00025 0.00003 0.00048 0.00044 0.00039 -0.00020 -0.00017 -0.00010 -0.00030 -0.00036 -0.00031 -0.00018 -0.00075 0.00012 -0.00040 2.05764 2.05749 2.05931 3.47780 6.46127 6.20472 2.21388 2.55574 1.92035 1.90029 1.93918 1.89970 1.93914 1.86359 1.67642 1.81017 0.53738 1.43337 1.58171 1.69440 0.73788 -1.34271 2.89285 -0.79959 1.28135 -2.95459 -1.07573 1.06845 3.13759 -0.42184 1.40539 0.43249 -0.84829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.000714 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.907604e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 5 7 2 3 4 8 6 6 6 8 1.0889 1.0888 1.0897 1.8404 3.4192 3.2828 1.1715 1.3525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 2 2 3 1 1 1 1 1 1 1 2 3 6 6 6 8 3 4 8 4 8 8 6 6 3 5 5 7 110.0272 108.8779 111.1102 108.8432 111.1074 106.772 96.0409 103.7419 30.7914 82.1228 90.6394 97.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3 4 8 2 4 8 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 3 5 2 42.2494 -76.9565 165.7259 -45.8018 73.4254 -169.2799 -61.6176 61.2386 179.7888 -24.1591 80.5658 24.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0023622651 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 70.09309999999999 AuxInfo=1/0/N:5,6;1,8/CRV:1.1,2.1;/rA:8CHHHC1N1HS/rB:s1;s1;s1;;s5;;s1s7;/rC:;;;;;;;; 0.000000 1.095197 0.000000 1.095149 1.782120 0.000000 1.090388 1.775690 1.775216 0.000000 3.670353 3.404094 3.441618 3.502345 0.000000 3.692747 3.370518 3.233873 3.853949 1.171516 0.000000 1.968314 2.368091 2.360803 2.843166 5.493843 5.270196 0.000000 1.433799 2.102178 2.102498 2.039235 5.103920 5.077879 0.966445 0.000000 37.8541162 1.3263538 1.2923273 -5.85733 -5.84921 -5.84335 -0.88552 -0.82608 -0.66249 -0.48878 -0.44782 -0.42490 -0.35801 -0.29316 -0.27615 -0.27471 -0.24396 -0.20528 0.01795 0.04084 0.04457 0.04735 0.06071 0.06393 0.07015 0.07831 0.10069 0.11214 0.12633 0.12750 0.14328 0.14868 0.15625 0.16808 0.17347 0.18276 0.20473 0.20966 0.23616 0.26047 0.29750 0.31088 0.33551 0.38256 0.42916 0.44293 0.45783 0.47876 0.51448 0.59345 0.60272 0.61056 0.65051 0.70466 0.72820 0.76192 0.77995 0.82074 0.83383 0.84019 0.88313 0.88814 0.91639 1.03925 1.16534 1.23674 1.28636 1.36685 1.39117 1.48564 1.49105 1.51278 1.54942 1.62842 1.65963 1.70599 1.70806 1.77210 2.06247 2.10538 2.13675 2.13908 2.42082 2.47852 2.52813 2.59372 2.60739 2.62685 2.92185 2.95004 3.00142 3.10392 3.13344 3.14885 3.50268 3.95742 3.97892 4.56373 8.07541 17.34555 17.43629 17.66563 23.63717 24.00475 35.71381 189.32679 Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C N H S -0.822144 0.264877 0.266669 0.299471 -0.447961 -0.551574 0.157938 -0.167275 -1.00000 -9.3407 -1.3670 0.1741 9.4418 -73.5107 -37.8317 -36.7468 2.2008 -0.8629 -1.0997 -24.1476 11.5314 12.6163 2.2008 -0.8629 -1.0997 0.4697 3.5378 0.4381 -7.2968 -10.6432 2.0984 15.2081 1.6158 -0.4693 0.8244 -1478.5114 -99.5281 -59.7187 1.5877 -8.8834 -33.2615 -3.1431 -2.2221 -2.4688 -231.5095 -229.0941 -25.9922 -8.5582 -1.1191 -10.5244 0 0 0 0 0 0 0 0 70.09309999999999 AuxInfo=1/0/N:5,6;1,8/CRV:1.1,2.1;/rA:8CHHHC1N1HS/rB:s1;s1;s1;;s5;;s1s7;/rC:;;;;;;;; 0.000000 1.088862 0.000000 1.088768 1.784106 0.000000 1.089737 1.772282 1.771822 0.000000 3.672296 3.459086 3.497828 3.425215 0.000000 3.695939 3.419172 3.282754 3.779752 1.171535 0.000000 2.414475 2.700623 2.697606 3.328701 5.901360 5.633270 0.000000 1.840351 2.452746 2.452643 2.394128 5.508100 5.502913 1.352478 0.000000 35.9750567 1.1453358 1.1184418 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 8 MxSgA2= 8. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023666746 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023762800 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023899003 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0023990586 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024056528 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024168354 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024256405 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024295115 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024415254 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024803070 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0025351608 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0025863259 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026277815 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026684125 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026894638 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027179678 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027115539 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027303881 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027192049 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027108705 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027099222 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 4.00D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 8 MxSgA2= 8. 1 -531.269499707319 -531.458754601028 -531.466876641521 -531.468415060467 -531.468853932602 -531.468997176701 -531.469040026026 -531.469065351350 -531.469066552669 -0.189254893710 -0.008122040492 -0.001538418946 -0.000438872135 -0.000143244099 -0.000042849325 -0.000025325325 -0.000001201319 -531.469066553 Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 2434 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=28544015. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 6.52D-15 3.70D-09 XBig12= 1.14D-01 1.35D-01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.52D-15 3.70D-09 XBig12= 5.14D-02 4.65D-02. 21 vectors produced by pass 2 Test12= 6.52D-15 3.70D-09 XBig12= 6.81D-04 5.27D-03. 21 vectors produced by pass 3 Test12= 6.52D-15 3.70D-09 XBig12= 7.54D-06 6.24D-04. 21 vectors produced by pass 4 Test12= 6.52D-15 3.70D-09 XBig12= 2.03D-08 2.45D-05. 18 vectors produced by pass 5 Test12= 6.52D-15 3.70D-09 XBig12= 3.52D-11 9.31D-07. 4 vectors produced by pass 6 Test12= 6.52D-15 3.70D-09 XBig12= 5.32D-14 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 127 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 62.685 1.883 75.918 -0.337 3.714 61.024 -3.67490924e+00 -5.37826756e-01 6.84952272e-02 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 6 1 1 1 6 7 1 16 0.355642437 0.041451765 0.002148296 0.018567518 0.005863712 -0.001796131 0.018304652 0.006346086 0.000443626 0.014703915 -0.000677567 0.000631863 0.000221772 -0.000148159 -0.000005842 0.000205707 0.000121496 -0.000043575 -0.087316645 -0.554516658 0.099259940 -0.320329357 0.501559325 -0.100638177 0.554516658 0.184667003 (Enter /mnt/data/applications/G16/g16/l716.exe) -531.482528713782 -531.482564969050 -531.482564969065 -0.000036255268 -0.000000000015 -531.482564969 -531.506394784272 -531.506502487607 -531.506538042588 -531.506553380634 -531.506560970266 -531.506580292157 -531.506590395583 -531.506595012228 -531.506598444011 -531.506627064810 -531.506627064825 -0.000107703336 -0.000035554980 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-531.726518035358 -531.726521409287 -531.726601294996 -531.726605328193 -531.726607886214 -531.726641749025 -531.726641749035 -0.000267594119 -0.000068268255 -0.000028866090 -0.000020190451 -0.000129697813 -0.000047587858 -0.000013591679 -0.000008675982 -0.000005576384 -0.000004623963 -0.000003373929 -0.000079885709 -0.000004033197 -0.000002558021 -0.000033862811 -0.000000000010 -531.726641749 -531.726545737032 -531.726640527078 -531.726674551891 -531.726685436268 -531.726692804374 -531.726759080411 -531.726777855537 -531.726782906900 -531.726785842725 -531.726830836985 -531.726830837037 -0.000094790046 -0.000034024812 -0.000010884377 -0.000007368106 -0.000066276037 -0.000018775126 -0.000005051363 -0.000002935825 -0.000044994259 -0.000000000053 -531.726830837 -531.724751437559 -531.725562171337 -531.725802323928 -531.725894619391 -531.725961055077 -531.726326458736 -531.726490009036 -531.726524701834 -531.726549743218 -531.726567374530 -531.726589697051 -531.726608853138 -531.726680818310 -531.726735897346 -531.726777237714 -531.726814840010 -531.726841824835 -531.726866076612 -531.726879277082 -531.726892011892 -531.726897251887 -531.726901096460 -531.726903755143 -531.726908116915 -531.726912243165 -531.726917418524 -531.726922255196 -531.726925527811 -531.726928118459 -531.726930613549 -531.726933085669 -531.726935466615 -531.726937647475 -531.727019291526 -531.727019291591 -0.000810733779 -0.000240152591 -0.000092295463 -0.000066435686 -0.000365403659 -0.000163550300 -0.000034692798 -0.000025041385 -0.000017631311 -0.000022322521 -0.000019156087 -0.000071965173 -0.000055079036 -0.000041340367 -0.000037602296 -0.000026984826 -0.000024251776 -0.000013200470 -0.000012734810 -0.000005239994 -0.000003844574 -0.000002658682 -0.000004361772 -0.000004126250 -0.000005175359 -0.000004836671 -0.000003272615 -0.000002590648 -0.000002495090 -0.000002472120 -0.000002380945 -0.000002180860 -0.000081644052 -0.000000000065 -531.727019292 -531.726851542375 -531.726961512431 -531.726983543723 -531.726991508292 -531.726996448234 -531.727086820190 -531.727086820232 -0.000109970056 -0.000022031292 -0.000007964569 -0.000004939942 -0.000090371956 -0.000000000043 -531.727086820 -531.726708161390 -531.726855470745 -531.726898311014 -531.726916000457 -531.726929653881 -531.726939390201 -531.726954298825 -531.726967291117 -531.726988318045 -531.727003517164 -531.727011058593 -531.727017885241 -531.727024074651 -531.727029666838 -531.727108903186 -531.727108903215 -0.000147309355 -0.000042840269 -0.000017689443 -0.000013653423 -0.000009736320 -0.000014908625 -0.000012992292 -0.000021026928 -0.000015199118 -0.000007541429 -0.000006826648 -0.000006189410 -0.000005592187 -0.000079236348 -0.000000000030 -531.727108903 -531.726999076434 -531.727046120796 -531.727057028097 -531.727061688693 -531.727065061026 -531.727115836936 -531.727115836943 -0.000047044363 -0.000010907301 -0.000004660596 -0.000003372333 -0.000050775910 -0.000000000006 -531.727115837 -531.727060521707 -531.727117689770 -531.727117689790 -0.000057168063 -0.000000000019 -531.727117690 -531.727116543085 -531.727117775725 -0.000001232640 -531.727117776 (Enter /mnt/data/applications/G16/g16/l716.exe) PT13622.900S 2020-02-13T15:57:09.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 8 C C N S 0.008873 -0.447961 -0.551574 -0.009337 -1.00000 -5.88296 -5.87938 -5.87270 -0.82661 -0.76227 -0.63038 -0.43133 -0.40834 -0.37553 -0.35825 -0.32220 -0.27652 -0.27561 -0.24435 -0.22998 0.01011 0.02420 0.04852 0.05243 0.05470 0.06548 0.06642 0.07647 0.08587 0.09705 0.10497 0.10704 0.12551 0.12910 0.15345 0.15827 0.16858 0.18138 0.19753 0.21219 0.23404 0.25443 0.29529 0.31867 0.34334 0.34464 0.40390 0.42636 0.43882 0.45619 0.49694 0.60290 0.61667 0.61948 0.65529 0.68509 0.71092 0.72293 0.78749 0.80628 0.82175 0.83350 0.88784 0.89760 0.91041 0.99590 1.01270 1.03962 1.23778 1.36203 1.36613 1.36877 1.38548 1.48524 1.48895 1.60888 1.61717 1.70927 1.73572 1.74144 1.90192 2.10371 2.13613 2.13804 2.39335 2.45246 2.46775 2.51511 2.59321 2.60865 2.92129 2.93130 2.99963 3.05235 3.11782 3.12381 3.12716 3.95695 3.97655 4.56286 7.76451 17.31360 17.34498 17.40307 23.44185 24.00413 35.71323 188.91409 Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C N H S -0.768253 0.291831 0.293250 0.291500 -0.447550 -0.551016 0.147616 -0.257377 -1.00000 -3.84253811e+00 -5.87781611e-01 7.96523344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7668 -1.4940 0.2025 9.8824 -75.2755 -38.5747 -37.7545 2.2306 -0.8677 -1.1960 -24.7406 11.9602 12.7804 2.2306 -0.8677 -1.1960 -1.9302 -2.2241 1.8651 -4.5047 -14.8572 2.7268 20.3850 -0.1406 -0.0096 1.0541 -1685.1621 -102.9043 -61.5543 10.1230 -12.0339 -27.4999 -3.3590 -5.3014 -2.1710 -264.6298 -267.3693 -27.2278 -10.4814 -2.4191 -8.8866 0 -531.7271178 2.442E-9 1.387E-5 -18.3940439,8.8921421,9.5019018,1.6583881,-0.6450987,-0.8892327 C01 [X(C2H4N1S1)] -5.1799307 -0.7065763 0.0552628 -0.000000951 0.000013461 0.000005426 0.000000859 -0.000008121 -0.000001304 -0.000006077 0.000003313 -0.000007934 0.000012228 0.000006049 0.000015989 0.000000923 -0.000005431 -0.000017152 -0.000000226 -0.000006114 -0.000028111 -0.000006804 0.000025775 0.000000183 0.000000047 -0.000028932 0.000032904 70.09309999999999 AuxInfo=1/0/N:5,6;1,8/CRV:1.1,2.1;/rA:8CHHHC1N1HS/rB:s1;s1;s1;;s5;;s1s7;/rC:;;;;;;;; Gaussian 16 GINC-KIMIK2169 LMORAN ch3oh-cn_6311+Gd AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 70.09309999999999 AuxInfo=1/0/N:5,6;1,8/CRV:1.1,2.1;/rA:8CHHHC1N1HS/rB:s1;s1;s1;;s5;;s1s7;/rC:;;;;;;;; ch3oh-cn_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 12 1 1 1 12 14 1 32 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 31.9720718 0 1 1 1 0 2 1 0 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 13.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-30317.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 5 7 2 3 4 8 6 6 6 8 1.0889 1.0888 1.0897 1.8404 3.4192 3.2828 1.1715 1.3525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 2 2 3 1 1 1 1 1 1 1 2 3 6 6 6 8 3 4 8 4 8 8 6 6 3 5 5 7 110.0272 108.8779 111.1102 108.8432 111.1074 106.772 96.0409 103.7419 30.7914 82.1228 90.6394 97.0803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3 4 8 2 4 8 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 2 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 6 7 7 7 3 5 2 5 42.2494 -76.9565 165.7259 -45.8018 73.4254 -169.2799 -61.6176 61.2386 179.7888 -24.1591 80.5658 24.7733 -48.5804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00134 0.00173 0.00243 0.00310 0.00462 0.01733 0.04292 0.05637 0.06639 0.09283 0.11484 0.17443 0.22098 0.25245 0.30924 0.32935 0.34621 1.12860 Angle between quadratic step and forces= 79.27 degrees. 1 2 0.00045504 0.00000015 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2.05765 2.05747 2.05931 3.47776 6.46130 6.20351 2.21388 2.55581 1.92034 1.90028 1.93924 1.89967 1.93919 1.86352 1.67623 1.81064 0.53741 1.43331 1.58196 1.69437 0.73739 -1.34314 2.89246 -0.79939 1.28151 -2.95449 -1.07543 1.06882 3.13791 -0.42166 1.40614 0.43238 -0.84789 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00045 0.00119 0.00000 -0.00009 0.00000 -0.00001 -0.00008 -0.00000 -0.00003 0.00012 0.00024 -0.00064 -0.00001 0.00007 -0.00011 0.00006 0.00065 0.00066 0.00056 -0.00028 -0.00029 -0.00016 -0.00065 -0.00072 -0.00067 -0.00025 -0.00058 0.00016 -0.00015 -0.00001 0.00002 0.00001 0.00003 -0.00045 0.00119 0.00000 -0.00009 0.00000 -0.00001 -0.00008 -0.00000 -0.00003 0.00012 0.00024 -0.00064 -0.00001 0.00007 -0.00011 0.00006 0.00065 0.00066 0.00056 -0.00028 -0.00029 -0.00016 -0.00065 -0.00072 -0.00067 -0.00025 -0.00058 0.00016 -0.00015 2.05764 2.05750 2.05931 3.47779 6.46085 6.20469 2.21388 2.55572 1.92034 1.90027 1.93916 1.89967 1.93916 1.86364 1.67647 1.80999 0.53740 1.43338 1.58185 1.69443 0.73804 -1.34249 2.89303 -0.79967 1.28122 -2.95466 -1.07608 1.06809 3.13724 -0.42191 1.40556 0.43254 -0.84804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.000991 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.929473e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 5 7 2 3 4 8 6 6 6 8 1.0889 1.0888 1.0897 1.8404 3.4192 3.2828 1.1715 1.3525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 2 2 3 1 1 1 1 1 1 1 2 3 6 6 6 8 3 4 8 4 8 8 6 6 3 5 5 7 110.0272 108.8779 111.1102 108.8432 111.1074 106.772 96.0409 103.7419 30.7914 82.1228 90.6394 97.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3 4 8 2 4 8 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 3 5 2 42.2494 -76.9565 165.7259 -45.8018 73.4254 -169.2799 -61.6176 61.2386 179.7888 -24.1591 80.5658 24.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 8 8 8 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0027099222 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.088862 0.000000 1.088768 1.784106 0.000000 1.089737 1.772282 1.771822 0.000000 3.672296 3.459086 3.497828 3.425215 0.000000 3.695939 3.419172 3.282754 3.779752 1.171535 0.000000 2.414475 2.700623 2.697606 3.328701 5.901360 5.633270 0.000000 1.840351 2.452746 2.452643 2.394128 5.508100 5.502913 1.352478 0.000000 35.9750567 1.1453358 1.1184418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 4.00D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 8 MxSgA2= 8. 1 -531.727117775724 -531.727117776 Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. 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. 2441 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=28544022. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.52D-15 3.70D-09 XBig12= 5.07D+01 2.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.52D-15 3.70D-09 XBig12= 3.18D+01 1.87D+00. 24 vectors produced by pass 2 Test12= 6.52D-15 3.70D-09 XBig12= 6.50D-01 1.50D-01. 24 vectors produced by pass 3 Test12= 6.52D-15 3.70D-09 XBig12= 3.54D-03 1.34D-02. 23 vectors produced by pass 4 Test12= 6.52D-15 3.70D-09 XBig12= 1.37D-05 9.40D-04. 16 vectors produced by pass 5 Test12= 6.52D-15 3.70D-09 XBig12= 2.89D-08 3.74D-05. 4 vectors produced by pass 6 Test12= 6.52D-15 3.70D-09 XBig12= 3.88D-11 9.86D-07. 2 vectors produced by pass 7 Test12= 6.52D-15 3.70D-09 XBig12= 6.07D-14 6.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 141 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.824 2.577 74.080 -0.191 1.759 58.981 72.379 2.793 86.681 -0.274 1.770 60.446 (Enter /mnt/data/applications/G16/g16/l716.exe) PT527.800S 2020-02-13T15:57:54.000+01:00 -5.88296 -5.87938 -5.87270 -0.82661 -0.76227 -0.63038 -0.43133 -0.40834 -0.37553 -0.35825 -0.32220 -0.27652 -0.27561 -0.24435 -0.22998 0.01011 0.02420 0.04852 0.05243 0.05470 0.06548 0.06642 0.07647 0.08587 0.09705 0.10497 0.10704 0.12551 0.12910 0.15345 0.15827 0.16858 0.18138 0.19753 0.21219 0.23404 0.25443 0.29529 0.31867 0.34334 0.34464 0.40390 0.42636 0.43882 0.45619 0.49694 0.60290 0.61667 0.61948 0.65529 0.68509 0.71092 0.72293 0.78749 0.80628 0.82175 0.83350 0.88784 0.89760 0.91041 0.99590 1.01270 1.03962 1.23778 1.36203 1.36613 1.36877 1.38548 1.48524 1.48895 1.60888 1.61717 1.70927 1.73572 1.74144 1.90192 2.10371 2.13613 2.13804 2.39335 2.45246 2.46775 2.51511 2.59321 2.60865 2.92129 2.93130 2.99963 3.05235 3.11782 3.12381 3.12716 3.95695 3.97655 4.56286 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