Gaussian 16 GINC-KIMIK2051 LMORAN ch3ash2-ph2-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 117.906061 -1 1 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHP2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-10963.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-ph2-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 12 1 1 1 1 1 31 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 1 1 1 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 7 2 3 4 7 10 10 10 8 9 1.0743 1.0746 1.0744 2.5598 2.5597 1.43 1.43 1.4301 1.4299 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 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.8723 120.2698 89.662 89.7738 119.8579 90.3916 90.5253 89.9097 89.7414 91.7915 91.6797 93.1386 91.8867 91.5874 93.1539 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 7 7 1 1 10 10 2 2 -1 -2 179.4358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2668 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 8 8 9 9 2 2 3 3 4 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 6 -47.2189 45.9752 -167.0899 -73.8958 73.0521 166.2463 118.6483 25.4499 -148.1701 118.6315 165.8823 72.6731 -74.2461 -167.4553 45.6107 -47.5985 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= 121 RedAO= T EigKep= 1.66D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Berny optimization. saddle point Step number 10 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04360 0.00036 0.00137 0.02325 0.02665 0.03353 0.03557 0.03778 0.03792 0.04251 0.04739 0.04772 0.05905 0.06615 0.07171 0.07706 0.07998 0.16758 0.19626 0.19651 0.26835 0.38055 0.38183 0.38232 1.590910494e-10 -1.29516121e-08 Linear search 1 2 0.00023374 0.00000003 0.00000004 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 2.03084 2.03112 2.03044 4.87668 4.97829 2.90682 2.90690 2.70233 2.70234 2.09327 2.09836 1.56066 1.56963 2.09154 1.57400 1.57988 1.57264 1.56801 1.59479 1.59045 1.62557 1.59335 1.58972 1.59793 3.13029 3.13391 -0.81960 0.80647 -2.91287 -1.28680 1.27877 2.90484 2.05318 0.45487 -2.60410 2.08078 2.87284 1.27447 -1.31706 -2.91543 0.77447 -0.82389 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 -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 -0.00001 -0.00011 0.00018 0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00003 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00053 -0.00053 -0.00053 -0.00053 -0.00043 -0.00044 -0.00043 -0.00044 -0.00044 -0.00044 -0.00000 -0.00000 -0.00000 -0.00001 -0.00011 0.00018 0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00003 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00053 -0.00053 -0.00053 -0.00053 -0.00043 -0.00044 -0.00043 -0.00044 -0.00044 -0.00044 2.03084 2.03112 2.03044 4.87667 4.97818 2.90700 2.90709 2.70233 2.70234 2.09327 2.09836 1.56066 1.56963 2.09153 1.57401 1.57990 1.57263 1.56800 1.59478 1.59045 1.62557 1.59339 1.58968 1.59793 3.13028 3.13389 -0.81970 0.80637 -2.91296 -1.28689 1.27868 2.90475 2.05265 0.45433 -2.60463 2.08024 2.87241 1.27403 -1.31749 -2.91587 0.77404 -0.82434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.000708 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.396260e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 7 2 3 4 7 10 10 10 8 9 1.0747 1.0748 1.0745 2.5806 2.6344 1.5382 1.5383 1.43 1.43 -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 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.9357 120.2272 89.4193 89.9334 119.8362 90.1838 90.5205 90.1055 89.8401 91.3748 91.1263 93.1383 91.2922 91.0844 91.5545 -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 7 1 10 2 -1 179.3527 -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 8 8 9 9 2 2 3 3 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 -46.9598 46.2071 -166.8952 -73.7283 73.2679 166.4348 117.6383 26.062 -149.2041 119.2197 164.6016 73.022 -75.462 -167.0416 44.374 -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 -0.0039425036 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 117.906061 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHP2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; 0.000000 1.074349 0.000000 1.074599 1.859844 0.000000 1.074447 1.863436 1.859794 0.000000 2.972818 3.598316 3.034772 2.796148 0.000000 2.966387 3.002815 3.606117 2.803105 2.077167 0.000000 2.559779 2.770244 2.782953 2.774570 5.364768 5.342887 0.000000 2.970930 2.803867 3.607450 3.012753 5.755719 5.219407 1.430060 0.000000 2.968468 2.792614 3.025341 3.597338 5.894662 5.744422 1.429948 2.076956 0.000000 2.559655 2.772065 2.785145 2.771542 1.429964 1.429974 5.119268 5.347152 5.357054 0.000000 43.6435714 0.8079510 0.8075352 -48.03762 -10.15934 -6.91035 -6.46843 -4.97100 -4.96790 -4.96493 -4.63069 -4.62805 -4.62564 -1.55788 -1.55556 -1.55272 -1.55078 -1.55000 -0.66272 -0.57084 -0.55161 -0.40096 -0.40066 -0.33055 -0.32803 -0.25953 -0.24436 -0.21402 -0.12693 0.00219 0.00968 0.03610 0.04563 0.04898 0.05699 0.06028 0.06675 0.07174 0.07712 0.08862 0.10813 0.10868 0.12957 0.14784 0.17968 0.18333 0.19462 0.24585 0.27168 0.30361 0.30710 0.30872 0.31971 0.32444 0.35806 0.38397 0.40407 0.41712 0.42713 0.43426 0.47067 0.49842 0.50106 0.52827 0.60351 0.63099 0.64149 0.65359 0.70208 0.73126 0.74871 0.75852 0.77756 0.79341 0.79816 0.96196 0.99426 1.06102 1.34796 1.34843 1.47115 1.58988 1.59417 1.62508 1.63208 1.66936 1.67194 1.68061 1.81485 2.39116 2.40233 2.42051 2.42658 2.45459 2.50946 2.66179 2.66609 2.69790 2.70237 2.80529 2.84535 2.97427 3.15424 3.15541 6.11428 6.12276 6.18636 6.40215 6.87713 13.92991 13.93349 13.97237 23.47205 47.91831 163.02119 243.14347 243.14813 243.18808 901.25084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H P H H As -0.821558 0.307588 0.305300 0.308516 0.015697 0.015588 -0.744250 0.036545 0.036292 -0.459718 -1.00000 -2.5426 -0.6475 -0.5549 2.6818 -99.6462 -48.5115 -49.1583 11.1543 -10.2037 2.6470 -33.8742 17.2605 16.6137 11.1543 -10.2037 2.6470 -64.8453 -16.6750 0.5578 2.6604 -4.5689 -10.1077 -7.1656 -6.6589 5.0930 -2.4017 -2244.8988 -165.4745 -126.2723 269.5359 -197.7613 156.7216 20.3959 -92.0415 19.1133 -326.3694 -326.0874 -49.9561 30.3304 -33.9946 55.9465 0 0 0 0 0 0 0 0 0 0 117.906061 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHP2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; 0.000000 1.074673 0.000000 1.074824 1.860915 0.000000 1.074461 1.863332 1.859797 0.000000 3.080416 3.718050 3.141105 2.874940 0.000000 3.075664 3.105271 3.726766 2.890136 2.204716 0.000000 2.580627 2.785380 2.798693 2.797197 5.476624 5.457163 0.000000 2.980210 2.807589 3.612205 3.026882 5.859832 5.304044 1.430014 0.000000 2.974836 2.796635 3.026837 3.605707 6.007795 5.852332 1.430016 2.076967 0.000000 2.634400 2.844011 2.854252 2.842311 1.538223 1.538267 5.214905 5.431172 5.432881 0.000000 41.3532037 0.7778432 0.7774954 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= 126 126 126 126 126 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 -0.0039456560 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 -0.0039499105 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 -0.0039550846 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 -0.0039611605 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 -0.0039680553 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 -0.0039756443 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 -0.0039837044 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 -0.0039918116 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 -0.0039927536 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= 121 RedAO= T EigKep= 1.71D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 126 126 126 126 126 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -2619.39143865596 -2619.47224776718 -0.080809111223 -2619.57882547184 -0.106577704660 -2619.60028318958 -0.021457717743 -2619.60140831244 -0.001125122859 -2619.60170656196 -0.000298249521 -2619.60170949874 -0.000002936777 -2619.60170973348 -0.000000234738 -2619.60170980421 -0.000000070734 -2619.60170980834 -0.000000004130 -2619.60170980874 -0.000000000399 -2619.60170980878 -0.000000000035 -2619.60170980875 0.000000000029 -2619.60170981 13 2.616127713048e+03 -6.668928801445e+03 1.233103867753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 365939089 LenY= 365922772 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. 3079 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=31041617. 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= 7381 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= 8.45D-15 3.03D-09 XBig12= 2.35D-01 3.75D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.45D-15 3.03D-09 XBig12= 2.90D-02 6.54D-02. 27 vectors produced by pass 2 Test12= 8.45D-15 3.03D-09 XBig12= 1.60D-03 1.25D-02. 27 vectors produced by pass 3 Test12= 8.45D-15 3.03D-09 XBig12= 1.74D-05 1.11D-03. 27 vectors produced by pass 4 Test12= 8.45D-15 3.03D-09 XBig12= 1.14D-07 7.28D-05. 21 vectors produced by pass 5 Test12= 8.45D-15 3.03D-09 XBig12= 1.21D-10 1.61D-06. 1 vectors produced by pass 6 Test12= 8.45D-15 3.03D-09 XBig12= 1.13D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 157 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 496.406 -76.436 122.754 48.018 -8.457 110.582 -1.00033469e+00 -2.54733630e-01 -2.18320333e-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 15 1 1 33 -0.006340664 0.001077105 -0.000788992 0.001489365 -0.000305107 0.000293312 0.001437253 -0.000412619 0.000165320 0.001398169 -0.000045589 0.000001089 -0.007550181 -0.001347113 0.041946983 -0.008589153 -0.041511022 -0.004944364 0.004348127 -0.000846581 0.000848141 -0.000145775 -0.000104966 -0.000082988 -0.000091118 0.000121644 -0.000156561 0.014043975 0.043374249 -0.037281939 0.043374249 0.015467481 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -2619.60996906697 -2619.60997110765 -0.000002040680 -2619.60997114564 -0.000000037985 -2619.60997119689 -0.000000051255 -2619.60997120153 -0.000000004640 -2619.60997120159 -0.000000000062 -2619.60997120168 -0.000000000085 -2619.60997120170 -0.000000000022 -2619.60997120 8 2.615875112147e+03 -6.659025165270e+03 1.228232139119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 365939089 LenY= 365922772 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) PT2295.500S 2020-08-13T11:50:04.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 10 C P As 0.099846 -0.671413 -0.428433 -1.00000 -48.04446 -10.16183 -6.91593 -6.47219 -4.97654 -4.97362 -4.96998 -4.63439 -4.63178 -4.62955 -1.56237 -1.56098 -1.55769 -1.55551 -1.55514 -0.66111 -0.56073 -0.54723 -0.40113 -0.40092 -0.33180 -0.31359 -0.25856 -0.24731 -0.21487 -0.13005 -0.00291 0.00779 0.03210 0.04418 0.04878 0.05605 0.05700 0.06003 0.07077 0.07170 0.08554 0.10669 0.10730 0.12629 0.13599 0.17836 0.18258 0.19273 0.24004 0.27025 0.30283 0.30848 0.31260 0.32202 0.32390 0.35956 0.38318 0.39731 0.41584 0.42370 0.43018 0.45921 0.49808 0.50090 0.51005 0.58500 0.62387 0.63795 0.65093 0.69067 0.72522 0.72904 0.75178 0.77238 0.78302 0.79275 0.95666 0.99149 1.05423 1.34363 1.34442 1.48054 1.58589 1.59493 1.62097 1.62591 1.66530 1.66703 1.67212 1.79288 2.38252 2.40504 2.42006 2.43554 2.45402 2.50728 2.65469 2.65955 2.69287 2.69616 2.83658 2.86564 2.95432 3.15152 3.15269 6.10867 6.11607 6.17246 6.37009 6.87106 13.92607 13.92959 13.96607 23.46588 47.88844 163.01401 243.13647 243.13686 243.17012 901.21350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H P H H As -0.816516 0.306056 0.304258 0.308200 -0.005932 -0.006125 -0.711974 0.039561 0.038950 -0.456477 -1.00000 -6.46874773e-01 -2.13460513e-01 -2.79495410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6442 -0.5426 -0.7104 1.8715 -99.9217 -48.5945 -49.3571 10.6987 -9.6799 2.3285 -33.9639 17.3633 16.6007 10.6987 -9.6799 2.3285 -50.3902 -18.5169 1.4546 4.4264 -5.7787 -9.9365 -5.3158 -7.2789 5.3299 -1.8467 -2300.7205 -172.9396 -130.5292 277.2342 -199.9848 163.4653 21.1977 -94.6889 19.7009 -336.5014 -335.7509 -52.1465 29.7148 -34.9970 58.3504 0 -2619.6099712 6.822E-9 1.126E-5 -25.2513576,12.9091616,12.3421959,7.9542236,-7.1967368,1.7311459 C01 [X(C1H7As1P1)] -1.5325067 0.2493369 -0.4883793 0.000005369 -0.000001663 -0.000002171 -0.000002173 -0.000005241 0.000000506 0.000002199 0.000002214 -0.000006535 -0.000001868 0.000004958 0.000003474 -0.000001808 0.000012093 0.000027754 -0.000007457 -0.000024357 0.000001986 -0.000003428 -0.000003559 -0.000002104 -0.000004067 -0.000007615 0.000004777 -0.000000045 -0.000010729 -0.000006001 0.000013278 0.000033899 -0.000021685 117.906061 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHP2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; Gaussian 16 GINC-KIMIK2051 LMORAN ch3ash2-ph2-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 0 117.906061 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHP2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; ch3ash2-ph2-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 31 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 1 1 1 3 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 1.0000000 1.0000000 25.0800000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-10964.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 7 2 3 4 7 10 10 10 8 9 1.0747 1.0748 1.0745 2.5806 2.6344 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 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.9357 120.2272 89.4193 89.9334 119.8362 90.1838 90.5205 90.1055 89.8401 91.3748 91.1263 93.1383 91.2922 91.0844 91.5545 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 7 7 1 1 10 10 2 2 -1 -2 179.3527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5599 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 8 8 9 9 2 2 3 3 4 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 6 -46.9598 46.2071 -166.8952 -73.7283 73.2679 166.4348 117.6383 26.062 -149.2041 119.2197 164.6016 73.022 -75.462 -167.0416 44.374 -47.2056 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. -0.04105 0.00012 0.00044 0.02409 0.02676 0.03138 0.03260 0.03789 0.03810 0.03830 0.04433 0.04770 0.05762 0.06344 0.07024 0.07122 0.07306 0.16180 0.16311 0.19656 0.19671 0.38070 0.38206 0.38292 R4 R5 A9 A3 A4 1 0.64734 -0.60952 0.19110 -0.19061 0.18517 A8 A6 A7 A11 A10 Angle between quadratic step and forces= 86.79 degrees. 1 2 3 0.00146438 0.00000130 0.00000000 0.00000146 0.00000001 0.00000001 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 2.03084 2.03112 2.03044 4.87668 4.97829 2.90682 2.90690 2.70233 2.70234 2.09327 2.09836 1.56066 1.56963 2.09154 1.57400 1.57988 1.57264 1.56801 1.59479 1.59045 1.62557 1.59335 1.58972 1.59793 3.13029 3.13391 -0.81960 0.80647 -2.91287 -1.28680 1.27877 2.90484 2.05318 0.45487 -2.60410 2.08078 2.87284 1.27447 -1.31706 -2.91543 0.77447 -0.82389 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 -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 -0.00002 -0.00014 0.00017 0.00018 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00006 0.00000 0.00007 0.00011 -0.00007 -0.00004 -0.00012 0.00007 0.00001 0.00014 -0.00016 0.00001 -0.00007 -0.00017 -0.00092 -0.00091 -0.00092 -0.00091 -0.00093 -0.00091 -0.00353 -0.00354 -0.00352 -0.00353 -0.00261 -0.00262 -0.00260 -0.00261 -0.00260 -0.00261 0.00000 -0.00000 -0.00000 -0.00002 -0.00014 0.00017 0.00018 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00006 0.00000 0.00007 0.00011 -0.00007 -0.00004 -0.00012 0.00007 0.00001 0.00014 -0.00016 0.00001 -0.00007 -0.00017 -0.00092 -0.00091 -0.00092 -0.00091 -0.00093 -0.00091 -0.00353 -0.00354 -0.00352 -0.00353 -0.00261 -0.00262 -0.00260 -0.00261 -0.00260 -0.00261 2.03084 2.03112 2.03044 4.87666 4.97816 2.90699 2.90709 2.70233 2.70234 2.09328 2.09836 1.56065 1.56957 2.09154 1.57407 1.57999 1.57256 1.56797 1.59467 1.59052 1.62558 1.59349 1.58956 1.59794 3.13022 3.13374 -0.82053 0.80555 -2.91380 -1.28772 1.27784 2.90392 2.04964 0.45133 -2.60762 2.07725 2.87024 1.27186 -1.31966 -2.91804 0.77187 -0.82650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004791 0.001464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130083e-08 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 -0.0039927536 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.074673 0.000000 1.074824 1.860915 0.000000 1.074461 1.863332 1.859797 0.000000 3.080416 3.718050 3.141105 2.874940 0.000000 3.075664 3.105271 3.726766 2.890136 2.204716 0.000000 2.580627 2.785380 2.798693 2.797197 5.476624 5.457163 0.000000 2.980210 2.807589 3.612205 3.026882 5.859832 5.304044 1.430014 0.000000 2.974836 2.796635 3.026837 3.605707 6.007795 5.852332 1.430016 2.076967 0.000000 2.634400 2.844011 2.854252 2.842311 1.538223 1.538267 5.214905 5.431172 5.432881 0.000000 41.3532037 0.7778432 0.7774954 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= 121 RedAO= T EigKep= 1.71D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 126 126 126 126 126 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -2619.60997120168 -2619.60997120 1 2.615875115285e+03 -6.659025162751e+03 1.228232133462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 365939089 LenY= 365922772 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. 3079 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=31041617. 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= 7381 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= 8.45D-15 3.03D-09 XBig12= 9.48D+02 3.03D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.45D-15 3.03D-09 XBig12= 1.05D+02 3.44D+00. 30 vectors produced by pass 2 Test12= 8.45D-15 3.03D-09 XBig12= 1.69D+00 1.92D-01. 30 vectors produced by pass 3 Test12= 8.45D-15 3.03D-09 XBig12= 9.16D-03 1.89D-02. 30 vectors produced by pass 4 Test12= 8.45D-15 3.03D-09 XBig12= 1.72D-05 7.17D-04. 20 vectors produced by pass 5 Test12= 8.45D-15 3.03D-09 XBig12= 2.05D-08 2.60D-05. 3 vectors produced by pass 6 Test12= 8.45D-15 3.03D-09 XBig12= 2.01D-11 5.82D-07. 1 vectors produced by pass 7 Test12= 8.45D-15 3.03D-09 XBig12= 2.32D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 174 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 575.893 -92.857 126.378 52.084 -10.435 112.660 510.103 -81.434 129.431 51.249 -9.979 116.150 (Enter /mnt/data/applications/G16/g16/l716.exe) PT792.600S 2020-08-13T11:53:24.000+02:00 -48.04446 -10.16183 -6.91593 -6.47219 -4.97654 -4.97362 -4.96998 -4.63439 -4.63178 -4.62955 -1.56237 -1.56098 -1.55769 -1.55551 -1.55514 -0.66111 -0.56073 -0.54723 -0.40113 -0.40092 -0.33180 -0.31359 -0.25856 -0.24731 -0.21487 -0.13005 -0.00291 0.00779 0.03210 0.04418 0.04878 0.05605 0.05700 0.06003 0.07077 0.07170 0.08554 0.10669 0.10730 0.12629 0.13599 0.17836 0.18258 0.19273 0.24004 0.27025 0.30283 0.30848 0.31260 0.32202 0.32390 0.35956 0.38318 0.39731 0.41584 0.42370 0.43018 0.45921 0.49808 0.50090 0.51005 0.58500 0.62387 0.63795 0.65093 0.69067 0.72522 0.72904 0.75178 0.77238 0.78302 0.79275 0.95666 0.99149 1.05423 1.34363 1.34442 1.48054 1.58589 1.59493 1.62097 1.62591 1.66530 1.66703 1.67212 1.79288 2.38252 2.40504 2.42006 2.43554 2.45402 2.50728 2.65469 2.65955 2.69287 2.69616 2.83658 2.86564 2.95432 3.15152 3.15269 6.10867 6.11607 6.17246 6.37009 6.87106 13.92607 13.92958 13.96607 23.46588 47.88844 163.01401 243.13647 243.13686 243.17012 901.21350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H P H H As -0.816516 0.306056 0.304258 0.308200 -0.005933 -0.006125 -0.711974 0.039561 0.038950 -0.456476 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 10 C P As 0.101998 -0.633464 -0.468534 -1.00000 -6.46874726e-01 -2.13460562e-01 -2.79495714e-01 5.75892713e+02 -9.28571746e+01 1.26378395e+02 5.20844091e+01 -1.04352537e+01 1.12659807e+02 -551.2975 -37.9061 -9.7450 -0.0048 0.0050 0.0101 14.8063 57.1476 118.8691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -551.2962 54.1952 118.8127 127.8749 140.2968 141.8772 351.4241 367.7007 430.3851 442.7415 782.5130 877.4221 894.3845 988.2188 1114.7593 1375.5462 1377.6584 2070.9514 2081.6375 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