Gaussian 16 GINC-KIMIK2056 LMORAN ch3cooh-ph2-ts_6311+Gd_new AM64L-G16RevA.03 10-Nov-2021 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 11 11 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(ts,calcfc,noeigentest,maxstep=8) freq=noraman b3lyp/6-311+G(d) scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 nosymm 86.993961 -1 1 AuxInfo=1/0/N:10,8,9;1;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;1.2/rA:11C3HHHHHP2O1O1C3H/rB:s1;s1;s1;;;s5s6;;;s8s9;s10;/rC:;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-5541.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=(ts,calcfc,noeigentest,maxstep=8) freq=noraman b3lyp/6-311+G(d) 1/5=1,8=8,10=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=8,10=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=8,11=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 ch3cooh-ph2-ts_6311+Gd_new 1 2 3 4 5 6 7 8 9 10 11 12 1 1 1 1 1 31 16 16 12 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 12.0000000 1.0078250 0 1 1 1 1 1 1 0 0 0 1 -0.0000000 -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 R10 R11 R12 R13 R14 1 1 1 1 1 2 3 4 4 5 6 8 9 10 2 3 4 7 8 7 7 5 6 7 7 10 10 11 1.0757 1.076 1.0755 2.7554 1.857 2.8599 2.8698 2.8344 2.8591 1.4304 1.4302 1.2877 1.2369 1.1054 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 4 1 1 5 4 4 1 1 2 2 2 3 3 5 1 8 8 9 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 7 7 8 10 10 10 3 4 8 4 8 7 8 5 6 6 7 7 5 6 3 5 6 5 6 6 10 9 11 11 118.7966 118.92 97.4756 119.0677 93.0971 82.5545 97.3597 95.8112 94.6687 42.8022 74.9966 74.1092 91.2337 91.4097 37.7164 112.4534 84.6935 85.653 112.861 93.1534 115.1755 127.0857 113.1092 119.8051 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|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 A25 A26 7 7 1 1 8 8 4 4 -1 -2 179.9142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2344 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 7 7 8 8 4 4 5 6 2 3 4 1 6 1 5 4 4 4 4 4 4 4 4 1 1 11 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 8 8 9 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 5 5 6 6 7 7 7 7 7 7 7 7 10 10 10 5 6 5 6 5 6 5 6 5 6 10 10 10 10 10 7 7 7 7 1 2 3 6 1 2 3 5 9 11 8 -100.4946 -57.5184 59.0159 101.9921 -21.0418 21.9344 156.7238 -160.3 45.0718 -48.1137 104.1821 11.0057 -60.8451 179.5747 59.7344 45.2365 -45.3659 -47.8952 45.6207 -16.008 -10.0856 -37.2349 75.4722 16.7807 37.7413 12.0758 -74.5329 -0.1231 179.9058 -179.9694 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|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 11 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= 136 RedAO= T EigKep= 1.20D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Berny optimization. saddle point Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03254 0.00013 0.00082 0.00151 0.00169 0.00877 0.01041 0.01071 0.01559 0.04405 0.04919 0.05131 0.05197 0.05510 0.06454 0.07963 0.14149 0.14835 0.16152 0.16768 0.25962 0.31249 0.32237 0.34414 0.35030 0.48865 0.74723 1.072162151e-11 0.00000000e+00 Linear search 1 2 0.00007474 0.00000000 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.03193 2.03238 2.03141 5.13888 3.55836 5.36089 5.37360 5.39267 5.45674 2.70672 2.70553 2.43039 2.32600 2.10098 2.08006 2.07547 1.68797 2.08656 1.60564 1.46902 1.68646 1.65449 1.61596 0.74085 1.29343 1.27233 1.61771 1.61308 0.66526 1.98768 1.48211 1.52787 1.99329 1.62432 2.00396 2.23568 1.96169 2.08582 3.15549 3.18566 -1.76937 -1.02786 1.06586 1.80737 -0.35447 0.38704 2.74305 -2.79863 0.76131 -0.86511 1.78970 0.16293 -1.06336 3.13084 1.03545 0.74998 -0.79622 -0.84234 0.80310 -0.27215 -0.15388 -0.64826 1.34356 0.29939 0.66415 0.22706 -1.32070 -0.00237 3.13937 -3.14144 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00000 -0.00042 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00005 0.00003 0.00003 -0.00003 0.00011 0.00003 -0.00015 -0.00001 0.00003 -0.00014 0.00004 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00004 0.00007 0.00003 0.00007 0.00001 0.00004 0.00004 0.00007 -0.00002 -0.00002 -0.00013 -0.00013 -0.00011 -0.00010 -0.00011 -0.00001 -0.00001 -0.00007 -0.00003 0.00001 0.00001 0.00001 -0.00014 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00000 -0.00042 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00005 0.00003 0.00003 -0.00003 0.00011 0.00003 -0.00015 -0.00001 0.00003 -0.00014 0.00004 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00004 0.00007 0.00003 0.00007 0.00001 0.00004 0.00004 0.00007 -0.00002 -0.00002 -0.00013 -0.00013 -0.00011 -0.00010 -0.00011 -0.00001 -0.00001 -0.00007 -0.00003 0.00001 0.00001 0.00001 -0.00014 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 2.03193 2.03238 2.03141 5.13889 3.55836 5.36090 5.37371 5.39268 5.45632 2.70673 2.70553 2.43039 2.32600 2.10098 2.08006 2.07547 1.68796 2.08656 1.60564 1.46898 1.68648 1.65454 1.61599 0.74089 1.29340 1.27244 1.61774 1.61294 0.66525 1.98771 1.48196 1.52791 1.99314 1.62433 2.00396 2.23568 1.96169 2.08581 3.15546 3.18563 -1.76934 -1.02779 1.06589 1.80744 -0.35447 0.38708 2.74309 -2.79856 0.76129 -0.86513 1.78957 0.16280 -1.06347 3.13074 1.03533 0.74997 -0.79623 -0.84241 0.80307 -0.27214 -0.15387 -0.64825 1.34342 0.29941 0.66417 0.22709 -1.32071 -0.00239 3.13936 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000395 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.166387e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 2 3 4 4 5 6 8 9 10 2 3 4 7 8 7 7 5 6 7 7 10 10 11 1.0753 1.0755 1.075 2.7194 1.883 2.8369 2.8436 2.8537 2.8876 1.4323 1.4317 1.2861 1.2309 1.1118 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 4 1 1 5 4 4 1 1 2 2 2 3 3 5 1 8 8 9 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 7 7 8 10 10 10 3 4 8 4 8 7 8 5 6 6 7 7 5 6 3 5 6 5 6 6 10 9 11 11 119.1789 118.9159 96.7137 119.5508 91.9967 84.1688 96.6273 94.7952 92.5877 42.4477 74.108 72.8993 92.688 92.4229 38.1165 113.8854 84.9184 87.5404 114.2069 93.0668 114.8183 128.0952 112.3964 119.5084 -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|-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 A25 7 1 8 4 -1 180.7961 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 7 7 8 8 4 4 5 6 2 3 4 1 6 1 5 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 8 8 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 5 5 6 6 7 7 7 7 7 7 7 7 10 10 5 6 5 6 5 6 5 6 5 6 10 10 10 10 10 7 7 7 7 1 2 3 6 1 2 3 5 9 11 -101.3777 -58.8923 61.0692 103.5546 -20.3098 22.1756 157.165 -160.3496 43.6197 -49.5673 102.5424 9.3352 -60.9261 179.3839 59.3266 42.9709 -45.6203 -48.2623 46.0145 -15.5929 -8.8169 -37.1427 76.9804 17.1537 38.0531 13.0096 -75.6705 -0.136 179.8725 -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|-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 -0.0058529833 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 86.993961 AuxInfo=1/0/N:10,8,9;1;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;1.2/rA:11C3HHHHHP2O1O1C3H/rB:s1;s1;s1;;;s5s6;;;s8s9;s10;/rC:;;;;;;;;;;; 0.000000 1.075732 0.000000 1.075965 1.852023 0.000000 1.075470 1.852775 1.854384 0.000000 3.131744 3.653734 3.107985 2.834413 0.000000 3.135544 3.077018 3.670243 2.859099 2.077660 0.000000 2.755381 2.859898 2.869819 2.825024 1.430379 1.430248 0.000000 1.857019 2.263962 2.195934 2.262040 4.842098 4.876943 4.611569 0.000000 2.907575 2.788960 3.831556 2.771398 5.506362 4.765229 5.150137 2.260349 0.000000 2.672317 2.785767 3.329072 2.776242 5.584810 5.246119 5.308962 1.287730 1.236917 0.000000 3.685522 3.814420 4.191340 3.807835 6.607735 6.349616 6.379869 1.999346 2.027546 1.105355 0.000000 9.9702681 1.0641949 0.9752306 -6.46008 -4.62262 -4.61994 -4.61682 -1.04134 -0.95616 -0.68106 -0.55816 -0.54381 -0.46418 -0.42846 -0.42608 -0.39883 -0.38338 -0.32610 -0.29932 -0.27025 -0.24811 -0.23962 -0.15027 0.01402 0.01590 0.03449 0.03922 0.05153 0.05652 0.06178 0.06730 0.07499 0.07963 0.08373 0.10573 0.11542 0.13889 0.16565 0.16748 0.17463 0.18820 0.21010 0.22526 0.24062 0.25483 0.26949 0.27236 0.29988 0.30608 0.31124 0.31696 0.32243 0.32922 0.36710 0.38874 0.41793 0.44567 0.46712 0.48361 0.49755 0.56538 0.57979 0.61763 0.63287 0.65554 0.68767 0.71037 0.73688 0.74390 0.77526 0.78845 0.79502 0.89394 0.91014 0.99980 1.01817 1.05999 1.08597 1.12416 1.14031 1.19513 1.26296 1.30133 1.34408 1.42391 1.44846 1.45092 1.54313 1.57549 1.61250 1.62514 1.64758 1.67507 1.68877 1.78625 1.88525 1.98972 2.38689 2.40444 2.42304 2.46706 2.50797 2.60436 2.63095 2.76672 2.85553 2.89713 2.89866 3.06218 3.13052 3.13280 3.18721 3.24673 3.28504 3.36434 3.37694 3.61377 3.77848 4.06221 5.02037 5.04205 5.12140 5.15566 5.51654 5.84979 6.87768 13.93770 13.94123 13.96711 23.44466 23.81016 49.91731 49.96410 163.02288 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H H H P O O C H -0.646435 0.308896 0.291065 0.306565 0.024135 0.029443 -0.827976 -0.241673 -0.450114 0.023176 0.182919 -1.00000 5.4553 -1.8158 1.6885 5.9924 -70.9403 -58.7687 -48.5732 18.0444 2.1863 -6.5503 -11.5129 0.6587 10.8542 18.0444 2.1863 -6.5503 104.3274 1.6586 13.7625 33.4614 -40.4594 -3.8086 -1.0383 18.4390 13.9697 -4.6847 -1281.9622 -555.2477 -182.0051 406.0336 55.0242 362.8462 -96.6980 66.3113 -79.2534 -335.8799 -223.4277 -131.5133 -33.3752 39.8027 116.1278 0 0 0 0 0 0 0 0 0 0 0 86.993961 AuxInfo=1/0/N:10,8,9;1;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;1.2/rA:11C3HHHHHP2O1O1C3H/rB:s1;s1;s1;;;s5s6;;;s8s9;s10;/rC:;;;;;;;;;;; 0.000000 1.075251 0.000000 1.075490 1.854843 0.000000 1.074974 1.851895 1.858127 0.000000 3.132400 3.659226 3.128577 2.853679 0.000000 3.126337 3.062363 3.670751 2.887582 2.078652 0.000000 2.719378 2.836862 2.843589 2.820743 1.432335 1.431707 0.000000 1.883005 2.274924 2.200797 2.273434 4.871615 4.899604 4.601209 0.000000 2.930957 2.805415 3.840775 2.781785 5.535270 4.807857 5.162781 2.263286 0.000000 2.689387 2.790446 3.328707 2.778092 5.605031 5.268437 5.298595 1.286109 1.230865 0.000000 3.706987 3.823518 4.191844 3.815461 6.634076 6.378976 6.372419 1.994934 2.024644 1.111790 0.000000 10.0471944 1.0637573 0.9755810 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= 141 141 141 141 141 MxSgAt= 11 MxSgA2= 11. 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= 136 RedAO= T EigKep= 1.21D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 141 141 141 141 141 MxSgAt= 11 MxSgA2= 11. 1 Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111 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. 3363 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47347800. 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= 9316 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 30 vectors produced by pass 0 Test12= 7.71D-15 2.78D-09 XBig12= 1.96D-01 3.27D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.71D-15 2.78D-09 XBig12= 2.39D-02 5.18D-02. 30 vectors produced by pass 2 Test12= 7.71D-15 2.78D-09 XBig12= 7.07D-04 5.52D-03. 30 vectors produced by pass 3 Test12= 7.71D-15 2.78D-09 XBig12= 4.42D-06 5.00D-04. 30 vectors produced by pass 4 Test12= 7.71D-15 2.78D-09 XBig12= 1.26D-08 2.53D-05. 28 vectors produced by pass 5 Test12= 7.71D-15 2.78D-09 XBig12= 1.77D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 2.78D-09 XBig12= 1.97D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 180 with 30 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 197.681 -59.243 110.839 11.359 9.631 98.235 2.14629595e+00 -7.14377767e-01 6.64296501e-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 11 6 1 1 1 1 1 15 8 8 6 1 0.005196431 -0.003060597 0.000111859 -0.000638345 -0.000170194 0.000042254 -0.000110427 0.000164745 0.000009824 -0.000149451 0.000393437 -0.000424592 -0.000462059 -0.000486628 0.000488888 -0.000235887 -0.000390974 -0.000428328 -0.000624554 0.001661077 -0.000046695 -0.000154610 0.001307603 0.001632945 0.006413687 0.000820931 0.006213461 -0.011335266 0.000245303 -0.008595923 0.002100480 -0.000484705 0.000996307 0.011335266 0.003183028 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -571.780159778651 -571.780169461553 -0.000009682902 -571.780169603333 -0.000000141780 -571.780169616464 -0.000000013131 -571.780169628309 -0.000000011845 -571.780169629270 -0.000000000961 -571.780169629395 -0.000000000124 -571.780169629395 -0.000000000000 -571.780169629 8 5.703844136509e+02 -1.756540231650e+03 4.174012102758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 349775566 LenY= 349755244 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) PT2043.700S 2021-11-10T19:06:20.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 9 10 C P O O C 0.260090 -0.774399 -0.241673 -0.450114 0.206095 -1.00000 -6.46286 -4.62535 -4.62269 -4.61969 -1.03899 -0.95521 -0.67866 -0.55708 -0.54162 -0.46057 -0.42601 -0.42462 -0.39768 -0.38290 -0.32707 -0.29475 -0.26799 -0.24694 -0.24036 -0.15225 0.01261 0.01555 0.03845 0.03939 0.05151 0.05644 0.06166 0.06687 0.07472 0.07964 0.08372 0.10632 0.11589 0.13886 0.16499 0.16765 0.17466 0.19002 0.20983 0.22578 0.24064 0.25525 0.26965 0.27262 0.29958 0.30628 0.31094 0.31713 0.32204 0.32928 0.36878 0.38724 0.42274 0.44543 0.46856 0.48612 0.50089 0.56473 0.58125 0.61942 0.63333 0.65689 0.68714 0.71186 0.73660 0.74664 0.77068 0.78789 0.79803 0.89565 0.91254 0.99718 1.02613 1.06217 1.09150 1.12689 1.14170 1.19312 1.25885 1.30479 1.34753 1.42044 1.44440 1.44830 1.54633 1.57869 1.61144 1.62393 1.64859 1.67309 1.69049 1.79306 1.88761 1.99445 2.38936 2.40585 2.42239 2.46575 2.50712 2.60772 2.63476 2.77965 2.85782 2.90071 2.90139 3.07389 3.13311 3.13394 3.18952 3.25082 3.28796 3.33367 3.38997 3.61283 3.78562 4.06004 5.02541 5.04470 5.12313 5.16034 5.52982 5.85520 6.87740 13.93512 13.93886 13.96626 23.44638 23.82663 49.92244 49.96925 163.02280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H H H P O O C H -0.648160 0.307511 0.290606 0.306686 0.025592 0.030802 -0.804531 -0.253845 -0.447693 0.022245 0.170788 -1.00000 1.84759648e+00 -5.66617773e-01 6.24420109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6961 -1.4402 1.5871 5.1620 -70.2139 -59.0192 -48.4626 17.9870 2.3032 -6.7475 -10.9819 0.2127 10.7693 17.9870 2.3032 -6.7475 93.7217 3.9684 12.8464 30.7104 -36.4609 -4.3372 -1.7680 18.7076 13.7470 -4.5634 -1259.3017 -561.0822 -181.0812 401.4920 58.2045 364.8495 -99.9380 68.1322 -80.5852 -335.2968 -222.1423 -132.1977 -35.2077 42.0491 116.2726 0 -571.7801696 5.212E-9 6.839E-6 -8.1648088,0.1581187,8.00669,13.3729082,1.7123508,-5.0166011 C01 [X(C2H6O2P1)] 1.9597495 -1.0484699 0.522257 -0.000002474 0.000000421 0.000000964 0.000005568 0.000000587 0.000001680 -0.000005339 -0.000001488 0.000002136 -0.000003798 -0.000000296 -0.000004127 -0.000007058 0.000001065 -0.000015959 0.000007237 0.000003315 -0.000015840 0.000000281 0.000002270 -0.000013543 -0.000003046 -0.000002261 0.000010097 0.000007061 -0.000000193 0.000006691 0.000000257 -0.000000293 0.000011243 0.000001311 -0.000003125 0.000016658 86.993961 AuxInfo=1/0/N:10,8,9;1;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;1.2/rA:11C3HHHHHP2O1O1C3H/rB:s1;s1;s1;;;s5s6;;;s8s9;s10;/rC:;;;;;;;;;;; Gaussian 16 GINC-KIMIK2056 LMORAN ch3cooh-ph2-ts_6311+Gd_new 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 0 86.993961 AuxInfo=1/0/N:10,8,9;1;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;1.2/rA:11C3HHHHHP2O1O1C3H/rB:s1;s1;s1;;;s5s6;;;s8s9;s10;/rC:;;;;;;;;;;; ch3cooh-ph2-ts_6311+Gd_new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 1 1 1 1 31 16 16 12 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 12.0000000 1.0078250 0 1 1 1 1 1 1 0 0 0 1 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 3.6000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-5542.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 2 3 4 4 5 6 8 9 10 2 3 4 7 8 7 7 5 6 7 7 10 10 11 1.0753 1.0755 1.075 2.7194 1.883 2.8369 2.8436 2.8537 2.8876 1.4323 1.4317 1.2861 1.2309 1.1118 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 4 1 1 5 4 4 1 1 2 2 2 3 3 5 1 8 8 9 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 7 7 8 10 10 10 3 4 8 4 8 7 8 5 6 6 7 7 5 6 3 5 6 5 6 6 10 9 11 11 119.1789 118.9159 96.7137 119.5508 91.9967 84.1688 96.6273 94.7952 92.5877 42.4477 74.108 72.8993 92.688 92.4229 38.1165 113.8854 84.9184 87.5404 114.2069 93.0668 114.8183 128.0952 112.3964 119.5084 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|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 A25 A26 7 7 1 1 8 8 4 4 -1 -2 180.7961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.5251 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 7 7 8 8 4 4 5 6 2 3 4 1 6 1 5 4 4 4 4 4 4 4 4 1 1 11 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 8 8 9 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 5 5 6 6 7 7 7 7 7 7 7 7 10 10 10 5 6 5 6 5 6 5 6 5 6 10 10 10 10 10 7 7 7 7 1 2 3 6 1 2 3 5 9 11 8 -101.3777 -58.8923 61.0692 103.5546 -20.3098 22.1756 157.165 -160.3496 43.6197 -49.5673 102.5424 9.3352 -60.9261 179.3839 59.3266 42.9709 -45.6203 -48.2623 46.0145 -15.5929 -8.8169 -37.1427 76.9804 17.1537 38.0531 13.0096 -75.6705 -0.136 179.8725 -179.991 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|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. -0.03172 0.00013 0.00073 0.00144 0.00190 0.00912 0.00975 0.01130 0.01708 0.04419 0.04765 0.05083 0.05145 0.05480 0.06373 0.07610 0.14019 0.14555 0.15989 0.16651 0.25311 0.31313 0.31425 0.34444 0.35010 0.49618 0.76946 R5 R4 D4 D1 D3 1 0.68124 -0.41654 0.23017 -0.22971 0.22078 D2 A3 A5 A7 A6 Angle between quadratic step and forces= 71.27 degrees. 1 2 0.00008710 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.03193 2.03238 2.03141 5.13888 3.55836 5.36089 5.37360 5.39267 5.45674 2.70672 2.70553 2.43039 2.32600 2.10098 2.08006 2.07547 1.68797 2.08656 1.60564 1.46902 1.68646 1.65449 1.61596 0.74085 1.29343 1.27233 1.61771 1.61308 0.66526 1.98768 1.48211 1.52787 1.99329 1.62432 2.00396 2.23568 1.96169 2.08582 3.15549 3.18566 -1.76937 -1.02786 1.06586 1.80737 -0.35447 0.38704 2.74305 -2.79863 0.76131 -0.86511 1.78970 0.16293 -1.06336 3.13084 1.03545 0.74998 -0.79622 -0.84234 0.80310 -0.27215 -0.15388 -0.64826 1.34356 0.29939 0.66415 0.22706 -1.32070 -0.00237 3.13937 -3.14144 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00009 -0.00036 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00008 0.00001 0.00003 -0.00000 0.00009 0.00002 -0.00014 -0.00001 0.00001 -0.00016 0.00005 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00006 0.00009 0.00005 0.00009 0.00002 0.00006 0.00006 0.00009 -0.00009 -0.00008 -0.00021 -0.00021 -0.00012 -0.00012 -0.00012 -0.00007 0.00000 -0.00013 -0.00003 0.00002 0.00005 0.00002 -0.00012 0.00003 0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00009 -0.00036 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00008 0.00001 0.00003 -0.00000 0.00009 0.00002 -0.00014 -0.00001 0.00001 -0.00016 0.00005 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00006 0.00009 0.00005 0.00009 0.00002 0.00006 0.00006 0.00009 -0.00009 -0.00008 -0.00021 -0.00021 -0.00012 -0.00012 -0.00012 -0.00007 0.00000 -0.00013 -0.00003 0.00002 0.00005 0.00002 -0.00012 0.00003 0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00000 2.03193 2.03238 2.03141 5.13889 3.55835 5.36090 5.37371 5.39259 5.45638 2.70673 2.70553 2.43039 2.32600 2.10098 2.08006 2.07547 1.68796 2.08656 1.60564 1.46898 1.68648 1.65456 1.61597 0.74089 1.29343 1.27242 1.61773 1.61294 0.66525 1.98769 1.48195 1.52792 1.99315 1.62433 2.00396 2.23568 1.96169 2.08581 3.15546 3.18563 -1.76932 -1.02777 1.06591 1.80746 -0.35445 0.38709 2.74310 -2.79854 0.76122 -0.86520 1.78949 0.16272 -1.06349 3.13072 1.03532 0.74992 -0.79622 -0.84246 0.80308 -0.27213 -0.15383 -0.64824 1.34344 0.29942 0.66418 0.22713 -1.32068 -0.00238 3.13936 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000419 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.978215e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 2 3 4 4 5 6 8 9 10 2 3 4 7 8 7 7 5 6 7 7 10 10 11 1.0753 1.0755 1.075 2.7194 1.883 2.8369 2.8436 2.8537 2.8876 1.4323 1.4317 1.2861 1.2309 1.1118 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 4 1 1 5 4 4 1 1 2 2 2 3 3 5 1 8 8 9 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 7 7 8 10 10 10 3 4 8 4 8 7 8 5 6 6 7 7 5 6 3 5 6 5 6 6 10 9 11 11 119.1789 118.9159 96.7137 119.5508 91.9967 84.1688 96.6273 94.7952 92.5877 42.4477 74.108 72.8993 92.688 92.4229 38.1165 113.8854 84.9184 87.5404 114.2069 93.0668 114.8183 128.0952 112.3964 119.5084 -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|-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 A25 7 1 8 4 -1 180.7961 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 7 7 8 8 4 4 5 6 2 3 4 1 6 1 5 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 8 8 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 5 5 6 6 7 7 7 7 7 7 7 7 10 10 5 6 5 6 5 6 5 6 5 6 10 10 10 10 10 7 7 7 7 1 2 3 6 1 2 3 5 9 11 -101.3777 -58.8923 61.0692 103.5546 -20.3098 22.1756 157.165 -160.3496 43.6197 -49.5673 102.5424 9.3352 -60.9261 179.3839 59.3266 42.9709 -45.6203 -48.2623 46.0145 -15.5929 -8.8169 -37.1427 76.9804 17.1537 38.0531 13.0096 -75.6705 -0.136 179.8725 -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|-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 11 11 11 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 -0.0058394503 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.075251 0.000000 1.075490 1.854843 0.000000 1.074974 1.851895 1.858127 0.000000 3.132400 3.659226 3.128577 2.853679 0.000000 3.126337 3.062363 3.670751 2.887582 2.078652 0.000000 2.719378 2.836862 2.843589 2.820743 1.432335 1.431707 0.000000 1.883005 2.274924 2.200797 2.273434 4.871615 4.899604 4.601209 0.000000 2.930957 2.805415 3.840775 2.781785 5.535270 4.807857 5.162781 2.263286 0.000000 2.689387 2.790446 3.328707 2.778092 5.605031 5.268437 5.298595 1.286109 1.230865 0.000000 3.706987 3.823518 4.191844 3.815461 6.634076 6.378976 6.372419 1.994934 2.024644 1.111790 0.000000 10.0471944 1.0637573 0.9755810 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= 136 RedAO= T EigKep= 1.21D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 141 141 141 141 141 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -571.780169629392 -571.780169629 1 5.703844113013e+02 -1.756540224651e+03 4.174012056270e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 349775566 LenY= 349755244 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= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111 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. 3363 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47343347. 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= 9316 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 7.71D-15 2.78D-09 XBig12= 2.48D+02 1.40D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.71D-15 2.78D-09 XBig12= 4.43D+01 2.35D+00. 33 vectors produced by pass 2 Test12= 7.71D-15 2.78D-09 XBig12= 1.02D+00 1.32D-01. 33 vectors produced by pass 3 Test12= 7.71D-15 2.78D-09 XBig12= 7.23D-03 1.75D-02. 33 vectors produced by pass 4 Test12= 7.71D-15 2.78D-09 XBig12= 2.00D-05 6.68D-04. 29 vectors produced by pass 5 Test12= 7.71D-15 2.78D-09 XBig12= 2.45D-08 2.01D-05. 3 vectors produced by pass 6 Test12= 7.71D-15 2.78D-09 XBig12= 2.12D-11 7.26D-07. 3 vectors produced by pass 7 Test12= 7.71D-15 2.78D-09 XBig12= 2.23D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 200 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.845 -72.455 115.872 1.631 10.317 86.478 201.952 -61.850 112.455 10.613 10.058 97.641 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1164.600S 2021-11-10T19:11:13.000+01:00 -6.46286 -4.62535 -4.62269 -4.61969 -1.03899 -0.95521 -0.67866 -0.55708 -0.54162 -0.46057 -0.42601 -0.42462 -0.39768 -0.38290 -0.32707 -0.29475 -0.26799 -0.24694 -0.24036 -0.15225 0.01261 0.01555 0.03845 0.03939 0.05151 0.05644 0.06166 0.06687 0.07472 0.07964 0.08372 0.10632 0.11589 0.13886 0.16499 0.16765 0.17466 0.19002 0.20983 0.22578 0.24064 0.25525 0.26965 0.27262 0.29958 0.30628 0.31094 0.31713 0.32204 0.32928 0.36878 0.38724 0.42274 0.44543 0.46856 0.48612 0.50089 0.56473 0.58125 0.61942 0.63333 0.65689 0.68714 0.71186 0.73660 0.74664 0.77068 0.78789 0.79803 0.89565 0.91254 0.99718 1.02613 1.06217 1.09150 1.12689 1.14170 1.19312 1.25885 1.30479 1.34753 1.42044 1.44440 1.44830 1.54633 1.57869 1.61144 1.62393 1.64859 1.67309 1.69049 1.79306 1.88761 1.99445 2.38936 2.40585 2.42239 2.46575 2.50712 2.60772 2.63476 2.77965 2.85782 2.90071 2.90139 3.07389 3.13311 3.13394 3.18952 3.25082 3.28796 3.33367 3.38997 3.61283 3.78562 4.06004 5.02541 5.04470 5.12313 5.16034 5.52982 5.85520 6.87740 13.93512 13.93886 13.96626 23.44638 23.82663 49.92244 49.96925 163.02280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H H H P O O C H -0.648160 0.307511 0.290606 0.306686 0.025592 0.030802 -0.804532 -0.253844 -0.447692 0.022244 0.170788 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 9 10 C P O O C 0.256642 -0.748138 -0.253844 -0.447692 0.193032 -1.00000 1.84759698e+00 -5.66618476e-01 6.24419438e-01 2.08844663e+02 -7.24546018e+01 1.15872259e+02 1.63093164e+00 1.03171472e+01 8.64783569e+01 -567.5272 -23.4127 -5.0799 -0.0038 -0.0032 -0.0014 7.0428 40.4848 85.8857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -567.5267 37.2912 85.8094 109.4188 134.3591 196.7952 237.5215 244.6913 371.1371 380.1382 768.0952 998.4438 1019.1156 1048.8159 1057.3227 1111.5915 1295.7663 1381.8232 1386.1860 1405.0237 1652.0153 2287.0374 2294.0614 2884.1526 3160.0532 3351.9513 3357.4636 11.4394 1.1778 2.8104 1.3219 2.2277 5.2713 2.2312 2.1202 1.4061 1.4512 7.3567 1.0527 1.0830 1.7180 1.1021 1.0414 5.4166 1.1048 1.1031 1.1958 8.8141 1.0363 1.0410 1.0788 1.0091 1.1243 1.1243 2.1708 0.0010 0.0122 0.0093 0.0237 0.1203 0.0742 0.0748 0.1141 0.1236 2.5572 0.6183 0.6627 1.1135 0.7259 0.7581 5.3584 1.2429 1.2488 1.3908 14.1728 3.1936 3.2278 5.2873 5.9373 7.4424 7.4672 3651.7369 5.7796 3.0285 2.6622 0.5163 26.3495 27.9766 29.1375 1.9581 1.8196 64.2057 12.7596 8.7566 0.2395 389.0367 52.5876 407.9314 5.2961 7.5173 58.6132 979.2604 295.8194 304.5027 465.4588 18.3654 0.1278 1.4925 0.77 -0.39 0.05 -0.01 -0.02 0.05 0.01 -0.03 -0.06 0.00 0.08 0.01 -0.03 -0.02 0.00 -0.02 -0.01 -0.01 -0.12 0.06 -0.01 -0.28 0.14 -0.02 0.01 -0.00 0.01 -0.08 0.03 -0.03 -0.08 0.21 0.23 -0.02 -0.03 -0.02 -0.05 -0.15 -0.08 0.02 0.08 -0.09 -0.03 -0.02 0.12 0.18 0.47 0.46 -0.35 -0.38 0.44 -0.00 0.01 -0.02 -0.03 -0.04 0.03 0.06 0.03 -0.04 0.01 -0.00 0.01 0.01 0.00 0.03 -0.07 -0.02 -0.14 0.10 0.34 0.08 -0.27 -0.35 0.10 -0.05 -0.05 -0.60 0.05 -0.03 0.04 -0.28 0.25 0.02 -0.06 0.08 0.08 -0.05 0.03 -0.06 0.19 -0.15 0.00 0.08 -0.03 0.03 0.10 0.05 0.16 -0.05 -0.04 0.01 -0.25 -0.45 -0.24 0.18 0.33 -0.26 -0.06 -0.02 0.52 -0.19 -0.09 -0.17 0.06 0.23 -0.16 -0.03 0.04 0.03 -0.02 -0.02 -0.01 0.08 -0.04 -0.02 0.05 0.01 -0.01 0.08 0.09 -0.01 0.08 0.17 -0.13 0.06 0.01 -0.22 0.15 0.30 -0.23 0.03 0.20 0.04 0.32 -0.30 0.00 0.04 0.00 -0.02 -0.03 -0.03 0.04 -0.02 -0.01 0.00 0.05 0.06 -0.05 -0.08 -0.14 0.11 -0.27 -0.48 0.37 -0.10 -0.11 -0.20 -0.13 -0.22 -0.26 -0.19 0.04 -0.29 -0.11 -0.10 -0.10 0.36 -0.27 -0.04 -0.24 0.29 -0.08 0.24 -0.09 0.04 -0.26 0.12 0.03 -0.03 0.03 0.05 -0.09 0.15 0.05 -0.02 0.32 0.08 0.05 -0.01 -0.14 0.18 -0.13 -0.17 0.01 0.06 -0.18 0.02 0.01 -0.12 0.51 -0.34 0.01 -0.37 0.23 -0.05 -0.06 0.03 -0.00 0.08 -0.12 0.12 -0.09 0.03 0.08 0.07 0.06 -0.04 0.20 0.26 -0.33 -0.02 -0.17 -0.07 -0.09 -0.18 -0.08 -0.10 -0.13 -0.08 0.10 -0.25 -0.05 -0.38 0.18 -0.05 -0.50 0.34 -0.07 -0.00 0.01 0.00 0.15 0.08 -0.02 -0.04 0.11 0.02 -0.02 -0.07 0.07 -0.18 -0.39 0.18 -0.07 -0.13 -0.02 -0.09 -0.13 -0.02 -0.07 -0.14 -0.02 -0.05 -0.15 -0.02 0.51 -0.24 0.05 0.66 -0.36 0.06 -0.02 0.05 0.00 0.04 0.04 -0.02 -0.01 0.03 0.01 0.00 -0.01 0.02 -0.04 -0.10 0.06 -0.02 -0.01 0.16 -0.04 -0.02 0.16 -0.03 0.01 0.16 -0.01 -0.02 0.19 0.64 -0.33 0.02 -0.52 0.27 -0.04 0.00 0.01 -0.04 0.01 0.04 -0.04 0.02 -0.02 -0.04 -0.02 -0.02 -0.01 -0.06 -0.07 0.07 0.02 -0.03 -0.03 0.24 -0.18 -0.07 -0.38 0.14 -0.10 0.26 -0.19 -0.06 -0.05 0.02 -0.00 0.12 -0.05 0.01 -0.01 0.01 0.01 0.21 0.13 0.33 0.06 -0.24 -0.28 -0.35 0.17 -0.03 -0.34 0.15 -0.05 -0.02 -0.03 0.02 0.65 -0.30 0.02 0.04 0.01 -0.01 -0.60 0.34 -0.06 -0.06 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.05 -0.03 -0.01 -0.02 -0.03 -0.33 0.20 0.01 0.75 -0.37 0.07 -0.32 0.18 0.02 0.02 -0.01 -0.00 -0.06 0.02 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 -0.01 -0.04 0.03 0.01 -0.04 0.02 0.00 0.00 0.01 -0.00 -0.13 0.06 -0.00 -0.02 -0.00 0.00 0.09 -0.05 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 -0.03 0.02 0.05 -0.03 -0.10 -0.18 0.13 0.39 0.70 -0.51 -0.02 0.02 0.00 0.51 -0.25 -0.02 0.48 -0.22 0.07 0.53 -0.32 0.02 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.04 -0.01 -0.04 0.01 0.00 0.00 -0.03 0.04 0.03 -0.02 0.06 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.23 0.45 0.50 0.29 0.44 -0.47 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.02 -0.00 0.14 -0.08 -0.02 0.34 -0.17 0.05 0.14 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.14 0.25 0.24 -0.10 -0.03 -0.12 0.30 -0.25 -0.12 0.21 -0.45 -0.46 0.00 -0.01 -0.09 0.25 0.33 0.14 -0.23 -0.29 0.13 -0.01 0.03 0.80 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 -0.08 0.01 0.23 0.53 0.36 0.26 0.52 -0.41 0.03 -0.11 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.02 0.02 0.01 0.03 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.07 -0.00 -0.06 0.05 -0.04 -0.01 0.18 0.51 0.83 0.06 -0.03 0.00 -0.10 0.07 0.02 -0.14 0.06 -0.02 -0.10 0.07 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.06 -0.10 -0.22 -0.11 -0.31 0.27 0.27 0.57 0.13 -0.36 -0.39 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.33 -0.51 0.63 -0.13 -0.27 -0.37 0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.19 -0.29 0.33 0.26 0.52 0.66 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.01 0.90 -0.41 0.12 -0.01 0.01 0.00 -0.11 -0.25 0.50 -0.08 -0.31 -0.50 0.30 0.48 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.10 -0.11 -0.27 0.52 0.10 0.41 0.65 0.11 0.18 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.09 0.03 0.10 0.24 -0.50 0.02 0.11 0.19 0.42 0.67 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 1 1 1 1 15 8 8 6 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 6 1 1 1 1 1 15 8 8 6 1 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 30.97376 15.99491 15.99491 12.00000 1.00783 93.01054 179.62639 1696.57227 1849.91430 0.82641 0.40114 0.39514 -0.54439 0.38991 0.74271 -0.14386 0.82889 -0.5406 asymmetric 1 0.48219 0.05105 0.04682 10.04719 1.06376 0.97558 192934.2 53.65 123.46 157.43 193.31 283.14 341.74 352.06 533.98 546.93 1105.12 1436.54 1466.28 1509.01 1521.25 1599.33 1864.32 1988.14 1994.41 2021.52 2376.88 3290.54 3300.64 4149.65 4546.61 4822.71 4830.64 0.073485 0.081841 0.082785 0.039443 -571.706685 -571.698328 -571.697384 -571.740727 51.356 25.092 91.223 0.000 0.000 0.000 0.889 2.981 39.502 0.889 2.981 27.824 49.579 19.130 23.897 1 0.594 1.982 5.398 2 0.601 1.959 3.753 3 0.606 1.942 3.279 4 0.613 1.919 2.883 5 0.636 1.844 2.163 6 0.656 1.783 1.821 7 0.660 1.772 1.769 8 0.743 1.531 1.075 9 0.750 1.513 1.039 0.720537e-18 -18.142343 -41.774290 0.455270e+16 15.658269 36.054498 0.760347e-31 -31.118988 -71.654118 1 0.554943e+01 0.744249 1.713696 2 0.239777e+01 0.379808 0.874540 3 0.187204e+01 0.272316 0.627031 4 0.151563e+01 0.180594 0.415832 5 0.101444e+01 0.006228 0.014340 6 0.826456e+00 -0.082780 -0.190609 7 0.799611e+00 -0.097121 -0.223629 8 0.490162e+00 -0.309660 -0.713019 9 0.475585e+00 -0.322772 -0.743211 0.480424e+03 2.681625 6.174669 1 0.607191e+01 0.783325 1.803673 2 0.294935e+01 0.469726 1.081584 3 0.243767e+01 0.386974 0.891041 4 0.209598e+01 0.321386 0.740019 5 0.163097e+01 0.212446 0.489176 6 0.146593e+01 0.166115 0.382493 7 0.144307e+01 0.159287 0.366772 8 0.120018e+01 0.079248 0.182476 9 0.119006e+01 0.075568 0.174002 0.100000e+01 0.000000 0.000000 0.352576e+08 7.547252 17.378190 0.268777e+06 5.429393 12.501639 ch3cooh-ph2-ts_6311+Gd_new ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6961 -1.4402 1.5871 5.1620 -70.2139 -59.0192 -48.4626 17.9870 2.3032 -6.7475 -10.9820 0.2127 10.7693 17.9870 2.3032 -6.7475 93.7217 3.9684 12.8464 30.7104 -36.4609 -4.3372 -1.7680 18.7076 13.7470 -4.5634 -1259.3017 -561.0823 -181.0812 401.4921 58.2045 364.8496 -99.9380 68.1322 -80.5852 -335.2968 -222.1423 -132.1977 -35.2077 42.0491 116.2726 0 -571.7801696 3.53E-9 6.839E-6 0.0734848 0.0818413 -8.1648119,0.158119,8.0066929,13.3729114,1.7123524,-5.0166003 C01 [X(C2H6O2P1)] 1.95975 -1.0484706 0.5222563 4.4387759 -2.3706401 -0.1195288 -2.1278861 1.2980867 0.0899591 0.2039843 -0.0950997 0.1306728 -0.2295161 0.1224252 0.0909699 0.1552622 0.0032784 -0.0219069 -0.0148751 0.0338271 0.033209 -0.164269 0.086876 -0.0634436 0.1310366 0.0168354 -0.0045716 -0.0198375 -0.02601 0.0263749 -0.2497755 0.2307896 0.0138699 0.095053 -0.0797347 -0.0025584 -0.0266866 0.020211 0.0789549 -0.0994694 -0.1319759 0.1103237 -0.2361815 -0.2957474 0.2967806 0.1305508 0.1242906 -0.2642494 -0.0584846 -0.1179036 -0.0777531 -0.1986415 -0.29098 -0.3094654 -0.1033247 -0.1369652 -0.2727256 -1.3887522 0.7704269 -0.0020565 0.8075832 -0.299598 -0.0081966 -0.0696812 0.0379404 -0.110188 -3.0815422 1.5782511 0.2569248 1.8017809 -1.87605 -0.7077147 0.4673211 -0.8101913 -1.1944734 -0.6471986 -0.346583 -0.5910128 0.2594352 -0.8958215 -0.3416748 0.2565762 -0.7920479 -1.43139 0.9617353 -0.0901013 0.44452 -1.099341 1.5469798 1.0155936 -0.9455913 1.7468621 1.9625532 -0.4815036 0.2684349 -0.0628136 0.411899 -0.1272487 -0.0062449 0.121564 -0.1028171 0.0412615 208.8446632|-72.4546018|115.8722586|1.6309316|10.3171472|86.4783569 -0.000002409 0.000000385 0.000000961 0.000005555 0.000000591 0.000001683 -0.000005350 -0.000001483 0.000002135 -0.000003809 -0.000000290 -0.000004127 -0.000007058 0.000001055 -0.000015952 0.000007235 0.000003324 -0.000015832 0.000000277 0.000002277 -0.000013559 -0.000003041 -0.000002239 0.000010131 0.000007095 -0.000000193 0.000006710 0.000000172 -0.000000294 0.000011181 0.000001332 -0.000003133 0.000016669 86.993961 AuxInfo=1/0/N:10,8,9;1;7/E:(2,3);;/CRV:1.3,2.1,3.1;1.3;1.2/rA:11C3HHHHHP2O1O1C3H/rB:s1;s1;s1;;;s5s6;;;s8s9;s10;/rC:;;;;;;;;;;;