Gaussian 16 GINC-KIMIK2037 LMORAN ch3ash2-ash2-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 13-Aug-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 10 10 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) nosymm empiricaldispersion=gd3 161.8539 -1 1 AuxInfo=1/0/N:1;9;10/CRV:1.3;2*1.2/rA:10C3HHHHHHHAs2As2/rB:s1;s1;s1;;;;;s5s6;s7s8;/rC:;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-17608.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) 1/5=1,8=4,10=4,11=1,18=20,26=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=2,38=5,53=9/2 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 1/5=1,8=4,10=4,11=1,18=20,26=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=2,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,8=4,11=1,18=20,26=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 ch3ash2-ash2-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 12 1 1 1 1 1 1 1 75 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 74.9215955 74.9215955 0 1 1 1 1 1 1 1 3 3 -0.0000000 -0.0000000 -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 R9 1 1 1 1 1 5 6 7 8 2 3 4 9 10 9 9 10 10 1.0747 1.0748 1.0745 2.6344 2.5806 1.5382 1.5383 1.43 1.43 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 2 3 3 3 4 4 1 1 5 1 1 7 1 1 1 1 1 1 1 1 1 9 9 9 10 10 10 3 4 9 10 4 9 10 9 10 5 6 6 7 8 8 119.9356 120.2273 89.9334 89.4192 119.8363 90.5206 90.1838 89.8402 90.1055 91.2922 91.0844 91.5545 91.3748 91.1263 93.1384 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 9 9 1 1 10 10 2 2 -1 -2 179.3527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4401 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 5 5 6 6 2 2 3 3 4 4 1 1 1 1 1 1 9 9 9 9 1 1 1 1 1 1 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 5 6 5 6 5 6 7 8 7 8 7 8 7 8 7 8 164.6017 73.022 -75.462 -167.0417 44.374 -47.2056 117.6383 -149.204 26.062 119.2197 -46.9599 46.2071 -166.8952 -73.7283 73.2679 166.4349 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 10 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= 139 RedAO= T EigKep= 2.22D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Berny optimization. saddle point Step number 13 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04186 0.00021 0.00082 0.02114 0.02400 0.03132 0.03260 0.03781 0.03801 0.04001 0.04429 0.04718 0.05621 0.06412 0.06791 0.07266 0.07639 0.16155 0.16285 0.17902 0.26816 0.38022 0.38158 0.38260 2.081994299e-12 0.00000000e+00 Linear search 1 2 0.00008800 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.03086 2.03166 2.03096 5.01492 5.01490 2.90714 2.90709 2.90683 2.90724 2.09281 2.09768 1.57121 1.56139 2.09269 1.57915 1.57855 1.56212 1.57241 1.58764 1.58103 1.59774 1.58339 1.58663 1.59805 3.13259 3.15500 2.84578 1.24786 -1.34457 -2.94249 0.74808 -0.84983 2.01956 -2.66550 0.42177 2.01990 -0.82614 0.77211 -2.91891 -1.32066 1.27155 2.86980 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00001 -0.00000 0.00000 -0.00000 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00001 -0.00000 0.00000 -0.00000 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 2.03086 2.03166 2.03096 5.01496 5.01495 2.90714 2.90709 2.90681 2.90724 2.09281 2.09768 1.57120 1.56139 2.09269 1.57914 1.57856 1.56211 1.57240 1.58764 1.58102 1.59774 1.58337 1.58664 1.59804 3.13260 3.15501 2.84597 1.24806 -1.34438 -2.94229 0.74827 -0.84964 2.01956 -2.66550 0.42177 2.01990 -0.82633 0.77192 -2.91909 -1.32085 1.27136 2.86961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000278 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.135200e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 8 2 3 4 9 10 9 9 10 10 1.0747 1.0751 1.0747 2.6538 2.6538 1.5384 1.5384 1.5382 1.5384 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 2 3 3 3 4 4 1 1 5 1 1 7 1 1 1 1 1 1 1 1 1 9 9 9 10 10 10 3 4 9 10 4 9 10 9 10 5 6 6 7 8 8 119.9092 120.1882 90.0234 89.4609 119.9026 90.4787 90.4441 89.5031 90.0924 90.9651 90.5861 91.5436 90.7216 90.9073 91.5613 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 9 1 10 2 -1 179.4844 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 5 5 6 6 2 2 3 3 4 1 1 1 1 1 1 9 9 9 9 1 1 1 1 1 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 5 6 5 6 7 8 7 8 7 8 7 8 7 163.0511 71.4973 -77.0383 -168.5921 42.8618 -48.6919 115.712 -152.7218 24.1655 115.7316 -47.3342 44.2389 -167.241 -75.668 72.8545 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0040168520 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 161.8539 AuxInfo=1/0/N:1;9;10/CRV:1.3;2*1.2/rA:10C3HHHHHHHAs2As2/rB:s1;s1;s1;;;;;s5s6;s7s8;/rC:;;;;;;;;;; 0.000000 1.074673 0.000000 1.074824 1.860915 0.000000 1.074460 1.863332 1.859797 0.000000 3.080415 3.718049 3.141105 2.874940 0.000000 3.075664 3.105272 3.726766 2.890136 2.204716 0.000000 2.980210 2.807589 3.612205 3.026882 5.859831 5.304044 0.000000 2.974837 2.796635 3.026837 3.605707 6.007794 5.852332 2.076967 0.000000 2.634400 2.844012 2.854253 2.842311 1.538223 1.538267 5.431172 5.432882 0.000000 2.580627 2.785379 2.798693 2.797197 5.476624 5.457163 1.430013 1.430015 5.214905 0.000000 41.1604289 0.4799981 0.4798879 -48.04126 -48.04036 -48.03862 -48.03781 -48.03731 -10.15844 -6.91195 -6.91001 -4.97270 -4.97066 -4.96974 -4.96754 -4.96580 -4.96462 -1.55861 -1.55753 -1.55719 -1.55521 -1.55365 -1.55238 -1.55140 -1.55109 -1.55043 -1.54966 -0.66140 -0.56972 -0.54650 -0.40026 -0.40003 -0.32868 -0.31165 -0.25701 -0.24512 -0.21356 -0.12513 0.00027 0.00805 0.03323 0.04385 0.04676 0.05532 0.05692 0.06348 0.06878 0.07668 0.08335 0.10791 0.10806 0.12628 0.13741 0.16501 0.18139 0.19367 0.24447 0.27842 0.30657 0.31189 0.31425 0.32997 0.35367 0.36088 0.39433 0.40248 0.42236 0.42431 0.43087 0.43184 0.43322 0.43691 0.47066 0.52017 0.55260 0.55690 0.57865 0.61501 0.63825 0.65018 0.66340 0.68593 0.74087 0.74241 0.77753 0.92471 0.99187 1.35535 1.35613 1.46843 1.58651 1.59292 1.61032 1.61573 1.65748 1.67381 1.67607 1.80541 2.38400 2.39207 2.40375 2.41683 2.43685 2.45736 2.65729 2.66194 2.66529 2.68056 2.68254 2.71671 2.71932 2.80693 2.83430 2.84029 2.92274 2.97449 3.15450 3.15584 6.10202 6.11923 6.12120 6.12306 6.17337 6.18573 6.35914 6.42437 23.47992 47.87168 47.93759 243.13856 243.14078 243.14396 243.14832 243.17356 243.18772 901.19187 901.27463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H H H As As -0.948826 0.303935 0.301409 0.305083 -0.008243 -0.008297 0.015879 0.015913 -0.501733 -0.475120 -1.00000 -0.4295 -0.7224 -0.3260 0.9014 -104.4658 -53.2575 -53.7461 10.9625 -8.9758 2.2619 -33.9760 17.2323 16.7437 10.9625 -8.9758 2.2619 -73.3813 -13.3338 -2.6630 -6.9706 -5.9327 -8.0258 -16.3879 -5.6841 4.0882 -2.3370 -2526.4615 -183.1449 -138.5607 296.4509 -207.4508 180.9658 23.1910 -107.4782 21.6120 -376.8509 -373.5491 -55.0586 29.9347 -39.2183 63.8590 0 0 0 0 0 0 0 0 0 0 161.8539 AuxInfo=1/0/N:1;9;10/CRV:1.3;2*1.2/rA:10C3HHHHHHHAs2As2/rB:s1;s1;s1;;;;;s5s6;s7s8;/rC:;;;;;;;;;; 0.000000 1.074686 0.000000 1.075109 1.860925 0.000000 1.074736 1.863217 1.860906 0.000000 3.089778 3.723779 3.163684 2.868527 0.000000 3.081011 3.098494 3.733447 2.900924 2.204700 0.000000 3.084067 2.893431 3.733281 3.114668 5.945015 5.357094 0.000000 3.088466 2.875896 3.149664 3.726664 6.140414 5.939596 2.204977 0.000000 2.653781 2.863535 2.871599 2.854494 1.538390 1.538363 5.532613 5.551341 0.000000 2.653773 2.853733 2.870994 2.864746 5.554130 5.529447 1.538228 1.538448 5.307381 0.000000 39.0978038 0.4634730 0.4633962 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= 146 146 146 146 146 MxSgAt= 10 MxSgA2= 10. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 10 10 10 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 -0.0040201746 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 10 10 10 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 -0.0040245636 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 10 10 10 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 -0.0040297847 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 10 10 10 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 -0.0040357743 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 10 10 10 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 -0.0040424403 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 10 10 10 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 -0.0040496515 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 10 10 10 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 -0.0040572225 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 10 10 10 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 -0.0040647061 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 10 10 10 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 -0.0040653886 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 10 10 10 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 -0.0040653085 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 10 10 10 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 -0.0040649633 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 10 10 10 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 -0.0040650844 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= 139 RedAO= T EigKep= 2.30D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 146 146 146 146 146 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -4513.91555145320 -4513.98909217650 -0.073540723301 -4514.05469235189 -0.065600175393 -4514.10995989685 -0.055267544953 -4514.11023580360 -0.000275906756 -4514.11048002695 -0.000244223350 -4514.11048284894 -0.000002821988 -4514.11048305421 -0.000000205271 -4514.11048307398 -0.000000019773 -4514.11048307541 -0.000000001428 -4514.11048307543 -0.000000000014 -4514.11048307547 -0.000000000045 -4514.11048308 12 4.508245401477e+03 -1.141657446620e+04 2.089453962163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 345829945 LenY= 345808188 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. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 3072 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=51222668. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 27 vectors produced by pass 0 Test12= 1.20D-14 3.03D-09 XBig12= 2.34D-01 3.80D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.20D-14 3.03D-09 XBig12= 2.16D-02 5.04D-02. 27 vectors produced by pass 2 Test12= 1.20D-14 3.03D-09 XBig12= 1.33D-03 1.05D-02. 27 vectors produced by pass 3 Test12= 1.20D-14 3.03D-09 XBig12= 2.30D-05 9.92D-04. 27 vectors produced by pass 4 Test12= 1.20D-14 3.03D-09 XBig12= 6.39D-08 5.44D-05. 23 vectors produced by pass 5 Test12= 1.20D-14 3.03D-09 XBig12= 7.28D-11 1.95D-06. 1 vectors produced by pass 6 Test12= 1.20D-14 3.03D-09 XBig12= 8.37D-14 4.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 159 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 538.734 -85.894 139.061 52.186 -10.142 125.163 -1.68979635e-01 -2.84211313e-01 -1.28239876e-01 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 6 1 1 1 1 1 1 1 33 33 0.006527021 -0.001399739 0.000807994 -0.001322116 0.000338324 0.000094972 -0.001473735 0.000214246 -0.000273520 -0.001465708 0.000389360 -0.000289190 0.000043919 -0.000011222 0.000166569 0.000067359 -0.000157936 0.000007229 -0.003713396 -0.035962676 -0.022629292 0.010483164 0.022935029 -0.034332370 -0.004070619 0.001048069 -0.000742981 -0.005075887 0.012606543 0.057190588 0.057190588 0.015448092 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -4514.11869198406 -4514.11869228027 -0.000000296211 -4514.11869228543 -0.000000005163 -4514.11869228550 -0.000000000068 -4514.11869228553 -0.000000000031 -4514.11869228552 0.000000000011 -4514.11869229 6 4.507991991069e+03 -1.140418484949e+04 2.083275410315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 345829945 LenY= 345808188 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT3234.400S 2020-08-13T12:30:19.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 9 10 C As As -0.038399 -0.518273 -0.443328 -1.00000 -48.04556 -48.04470 -48.04469 -48.04389 -48.04389 -10.16055 -6.91536 -6.91533 -4.97597 -4.97597 -4.97303 -4.97303 -4.96940 -4.96939 -1.56179 -1.56179 -1.56041 -1.56041 -1.55711 -1.55710 -1.55491 -1.55490 -1.55456 -1.55455 -0.65973 -0.55628 -0.54493 -0.40034 -0.40005 -0.31402 -0.31263 -0.25648 -0.24757 -0.21377 -0.12798 -0.00459 0.00652 0.02895 0.04318 0.04571 0.05411 0.05533 0.05754 0.06803 0.06911 0.08055 0.10651 0.10662 0.12384 0.13098 0.15605 0.18054 0.19266 0.23930 0.27769 0.31147 0.31248 0.31599 0.33009 0.35406 0.36103 0.39387 0.39562 0.41882 0.42461 0.42663 0.43234 0.43293 0.43404 0.45979 0.50506 0.54802 0.55235 0.55976 0.60961 0.63316 0.64829 0.65470 0.67709 0.73281 0.73370 0.75159 0.91930 0.98757 1.35170 1.35214 1.47815 1.58481 1.58971 1.60810 1.61164 1.65066 1.67079 1.67156 1.78306 2.38237 2.38354 2.41246 2.41712 2.43715 2.45953 2.64909 2.65718 2.66230 2.67560 2.67722 2.71354 2.71438 2.83679 2.83856 2.85358 2.91826 2.95425 3.15200 3.15360 6.09809 6.11469 6.11678 6.11715 6.16352 6.17698 6.34057 6.40319 23.47457 47.85382 47.91804 243.13380 243.13621 243.13770 243.13786 243.16422 243.17476 901.17000 901.25038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H H H As As -0.936816 0.303826 0.299893 0.303546 -0.006044 -0.005565 -0.005521 -0.006027 -0.473663 -0.473628 -1.00000 -5.33316714e-01 -1.89590381e-01 -2.99981273e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3556 -0.4819 -0.0762 1.4407 -105.5058 -53.7600 -53.6698 11.0451 -7.9023 2.0895 -34.5272 17.2185 17.3087 11.0451 -7.9023 2.0895 -89.1442 -12.6497 -4.3458 -9.8778 -3.7742 -7.0850 -17.9077 -5.6961 3.5489 -2.3746 -2621.7162 -189.0421 -141.9839 303.0293 -205.4803 186.1189 23.4075 -110.1790 21.4809 -391.1524 -384.6024 -56.2172 29.4827 -39.9115 64.4128 0 -4514.1186923 3.722E-9 7.102E-6 -25.6701612,12.8015488,12.8686124,8.2117758,-5.8751967,1.5534963 C01 [X(C1H7As2)] 0.0005925 0.0027797 0.0016465 0.000001096 -0.000000002 -0.000000457 -0.000002985 -0.000001578 -0.000000554 0.000006367 -0.000000255 -0.000001973 -0.000000591 0.000001981 0.000001141 0.000006164 0.000014439 0.000007192 -0.000004699 0.000012077 0.000009010 -0.000007905 -0.000007803 -0.000002839 -0.000000680 -0.000016049 -0.000008168 0.000001062 0.000011111 0.000005996 0.000002171 -0.000013921 -0.000009347 161.8539 AuxInfo=1/0/N:1;9;10/CRV:1.3;2*1.2/rA:10C3HHHHHHHAs2As2/rB:s1;s1;s1;;;;;s5s6;s7s8;/rC:;;;;;;;;;; Gaussian 16 GINC-KIMIK2037 LMORAN ch3ash2-ash2-ts_6311+Gd_ch2cl2 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 0 0 161.8539 AuxInfo=1/0/N:1;9;10/CRV:1.3;2*1.2/rA:10C3HHHHHHHAs2As2/rB:s1;s1;s1;;;;;s5s6;s7s8;/rC:;;;;;;;;;; ch3ash2-ash2-ts_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 1 1 1 1 1 1 1 75 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 74.9215955 74.9215955 0 1 1 1 1 1 1 1 3 3 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 25.0800000 25.0800000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-17609.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 8 2 3 4 9 10 9 9 10 10 1.0747 1.0751 1.0747 2.6538 2.6538 1.5384 1.5384 1.5382 1.5384 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 2 3 3 3 4 4 1 1 5 1 1 7 1 1 1 1 1 1 1 1 1 9 9 9 10 10 10 3 4 9 10 4 9 10 9 10 5 6 6 7 8 8 119.9092 120.1882 90.0234 89.4609 119.9026 90.4787 90.4441 89.5031 90.0924 90.9651 90.5861 91.5436 90.7216 90.9073 91.5613 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 9 9 1 1 10 10 2 2 -1 -2 179.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 5 5 6 6 2 2 3 3 4 4 1 1 1 1 1 1 9 9 9 9 1 1 1 1 1 1 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 5 6 5 6 5 6 7 8 7 8 7 8 7 8 7 8 163.0511 71.4973 -77.0383 -168.5921 42.8618 -48.6919 115.712 -152.7218 24.1655 115.7316 -47.3342 44.2389 -167.241 -75.668 72.8545 164.4276 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.04000 0.00018 0.00048 0.02173 0.02348 0.02942 0.03088 0.03571 0.03807 0.03816 0.04428 0.04474 0.05453 0.06088 0.06616 0.06744 0.06991 0.16167 0.16182 0.16300 0.16316 0.38022 0.38194 0.38270 R5 R4 A4 A8 A6 1 -0.63255 0.62464 0.19974 -0.19577 -0.17980 A9 A3 A7 A13 A11 Angle between quadratic step and forces= 80.55 degrees. 1 2 0.00016001 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.03086 2.03166 2.03096 5.01492 5.01490 2.90714 2.90709 2.90683 2.90724 2.09281 2.09768 1.57121 1.56139 2.09269 1.57915 1.57855 1.56212 1.57241 1.58764 1.58103 1.59774 1.58339 1.58663 1.59805 3.13259 3.15500 2.84578 1.24786 -1.34457 -2.94249 0.74808 -0.84983 2.01956 -2.66550 0.42177 2.01990 -0.82614 0.77211 -2.91891 -1.32066 1.27155 2.86980 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 -0.00021 -0.00021 -0.00021 -0.00022 -0.00040 -0.00040 -0.00039 -0.00040 -0.00040 -0.00040 0.00000 0.00000 0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 -0.00021 -0.00021 -0.00021 -0.00022 -0.00040 -0.00040 -0.00039 -0.00040 -0.00040 -0.00040 2.03086 2.03166 2.03096 5.01498 5.01497 2.90714 2.90709 2.90680 2.90723 2.09281 2.09768 1.57121 1.56140 2.09269 1.57914 1.57857 1.56211 1.57240 1.58763 1.58102 1.59774 1.58337 1.58665 1.59804 3.13261 3.15502 2.84597 1.24805 -1.34438 -2.94230 0.74827 -0.84965 2.01935 -2.66571 0.42156 2.01968 -0.82653 0.77171 -2.91930 -1.32106 1.27116 2.86940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000501 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.316803e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 8 2 3 4 9 10 9 9 10 10 1.0747 1.0751 1.0747 2.6538 2.6538 1.5384 1.5384 1.5382 1.5384 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 2 3 3 3 4 4 1 1 5 1 1 7 1 1 1 1 1 1 1 1 1 9 9 9 10 10 10 3 4 9 10 4 9 10 9 10 5 6 6 7 8 8 119.9092 120.1882 90.0234 89.4609 119.9026 90.4787 90.4441 89.5031 90.0924 90.9651 90.5861 91.5436 90.7216 90.9073 91.5613 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 9 1 10 2 -1 179.4844 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 5 5 6 6 2 2 3 3 4 1 1 1 1 1 1 9 9 9 9 1 1 1 1 1 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 5 6 5 6 7 8 7 8 7 8 7 8 7 163.0511 71.4973 -77.0383 -168.5921 42.8618 -48.6919 115.712 -152.7218 24.1655 115.7316 -47.3342 44.2389 -167.241 -75.668 72.8545 -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|-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 10 10 10 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 -0.0040650844 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.074686 0.000000 1.075109 1.860925 0.000000 1.074736 1.863217 1.860906 0.000000 3.089778 3.723779 3.163684 2.868527 0.000000 3.081011 3.098494 3.733447 2.900924 2.204700 0.000000 3.084067 2.893431 3.733281 3.114668 5.945015 5.357094 0.000000 3.088466 2.875896 3.149664 3.726664 6.140414 5.939596 2.204977 0.000000 2.653781 2.863535 2.871599 2.854494 1.538390 1.538363 5.532613 5.551341 0.000000 2.653773 2.853733 2.870994 2.864746 5.554130 5.529447 1.538228 1.538448 5.307381 0.000000 39.0978038 0.4634730 0.4633962 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= 139 RedAO= T EigKep= 2.30D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 146 146 146 146 146 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -4514.11869228554 -4514.11869229 1 4.507991991915e+03 -1.140418485412e+04 2.083275414101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 345829945 LenY= 345808188 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. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 3072 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=51222668. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.20D-14 3.03D-09 XBig12= 1.06D+03 3.20D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.20D-14 3.03D-09 XBig12= 8.45D+01 2.92D+00. 30 vectors produced by pass 2 Test12= 1.20D-14 3.03D-09 XBig12= 1.99D+00 2.42D-01. 30 vectors produced by pass 3 Test12= 1.20D-14 3.03D-09 XBig12= 8.13D-03 1.69D-02. 30 vectors produced by pass 4 Test12= 1.20D-14 3.03D-09 XBig12= 1.35D-05 6.78D-04. 24 vectors produced by pass 5 Test12= 1.20D-14 3.03D-09 XBig12= 1.62D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 1.20D-14 3.03D-09 XBig12= 1.43D-11 6.15D-07. 2 vectors produced by pass 7 Test12= 1.20D-14 3.03D-09 XBig12= 1.99D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 633.573 -100.548 139.879 57.973 -11.312 126.513 554.919 -86.798 143.435 56.296 -10.675 131.453 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1006.300S 2020-08-13T12:34:32.000+02:00 -48.04556 -48.04470 -48.04469 -48.04389 -48.04389 -10.16055 -6.91536 -6.91533 -4.97597 -4.97597 -4.97303 -4.97303 -4.96940 -4.96939 -1.56179 -1.56179 -1.56041 -1.56041 -1.55711 -1.55710 -1.55491 -1.55490 -1.55456 -1.55455 -0.65973 -0.55628 -0.54493 -0.40034 -0.40005 -0.31402 -0.31263 -0.25648 -0.24757 -0.21377 -0.12798 -0.00459 0.00652 0.02895 0.04318 0.04571 0.05411 0.05533 0.05754 0.06803 0.06911 0.08055 0.10651 0.10662 0.12384 0.13098 0.15605 0.18054 0.19266 0.23930 0.27769 0.31147 0.31248 0.31599 0.33009 0.35406 0.36103 0.39387 0.39562 0.41882 0.42461 0.42663 0.43234 0.43293 0.43404 0.45979 0.50506 0.54802 0.55235 0.55976 0.60961 0.63316 0.64829 0.65470 0.67709 0.73281 0.73370 0.75159 0.91930 0.98757 1.35170 1.35214 1.47815 1.58481 1.58971 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