Gaussian 16 GINC-KIMIK2167 LMORAN ch3f-cn_6311+Gd AM64L-G16RevA.03 7-Feb-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP GenECP FOpt #p opt=(calcfc,maxstep=2) freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm scf=qc empiricaldispersion=gd3 164.93257 -1 1 AuxInfo=1/0/N:1,7;5,6/CRV:;1.1,2.1/rA:7CHHHC1N1I/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-13628.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=(calcfc,maxstep=2) freq b3lyp/genecp scrf=(smd,solvent=dichloro 1/8=2,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,8=3,38=5,53=9/8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=2,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,38=5,53=9/8 7/30=1/1,2,3,16 1/8=2,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3f-cn_6311+Gd 1 2 3 4 5 6 7 12 1 1 1 12 14 127 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 126.9004000 0 1 1 1 0 2 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0893 1.0893 1.0893 2.1 3.2449 3.2299 3.33 1.1715 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 3 3 4 1 1 1 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 6 4 6 6 110.8751 110.908 108.005 110.9149 108.0032 107.9987 90.7369 91.5312 86.2942 32.1716 31.6416 126.21 31.7047 120.3007 151.583 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 6 2 4 6 2 3 6 58.6199 -65.0688 176.7689 -59.0854 64.5993 -177.2355 62.3016 -61.3643 -179.5322 -30.3483 31.883 -120.948 30.3566 -31.6814 141.2136 -31.9551 31.7441 18.7763 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 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2018 LenC2= 557 LenP2D= 1645. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 2.14D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Berny optimization. local minimum Step number 44 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00043 0.00092 0.00121 0.00540 0.03349 0.04559 0.05984 0.07787 0.09388 0.13450 0.29862 0.32092 0.35339 1.68952 -1.81114810e-08 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.05121 2.05112 2.05138 4.10578 6.57358 6.75851 6.29711 2.21382 1.94318 1.94360 1.87651 1.94400 1.87645 1.87621 1.55645 1.46774 1.69383 0.51309 0.53111 1.31735 0.52046 1.17655 1.68091 1.22627 -0.95477 -3.00581 -1.16877 1.01205 3.06328 1.03217 -1.14841 3.08340 -0.57286 0.51082 -1.78757 0.57627 -0.54361 2.33327 -0.51499 0.54491 0.29942 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00002 -0.00014 -0.00075 0.00012 0.00160 -0.00000 0.00006 -0.00006 0.00017 -0.00011 -0.00004 -0.00001 0.00058 0.00016 -0.00057 0.00004 -0.00001 -0.00022 -0.00005 -0.00002 -0.00013 -0.00050 -0.00036 -0.00042 0.00076 0.00064 0.00054 -0.00030 -0.00024 -0.00013 0.00017 0.00002 -0.00020 -0.00018 -0.00017 -0.00066 -0.00000 0.00016 -0.00029 -0.00008 -0.00007 0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00004 -0.00002 -0.00009 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00006 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00010 -0.00076 0.00009 0.00157 0.00001 0.00005 -0.00001 0.00021 -0.00013 -0.00013 0.00001 0.00058 0.00016 -0.00058 0.00003 -0.00001 -0.00025 -0.00006 -0.00004 -0.00016 -0.00048 -0.00034 -0.00048 0.00073 0.00066 0.00052 -0.00031 -0.00027 -0.00005 0.00016 0.00001 -0.00021 -0.00018 -0.00019 -0.00066 0.00003 0.00017 -0.00026 2.05118 2.05112 2.05136 4.10568 6.57282 6.75861 6.29869 2.21382 1.94324 1.94360 1.87673 1.94386 1.87633 1.87622 1.55703 1.46790 1.69325 0.51312 0.53109 1.31710 0.52040 1.17651 1.68075 1.22578 -0.95511 -3.00629 -1.16803 1.01271 3.06380 1.03186 -1.14869 3.08335 -0.57270 0.51083 -1.78779 0.57609 -0.54381 2.33261 -0.51496 0.54507 0.29916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001281 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.545549e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0855 1.0854 1.0855 2.1727 3.4786 3.5765 3.3323 1.1715 -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 3 3 4 1 1 1 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 6 4 6 6 111.3363 111.3603 107.5163 111.3828 107.5127 107.4991 89.1778 84.0955 97.0494 29.3981 30.4301 75.4785 29.8202 67.4114 96.3089 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 6 2 4 6 2 3 70.2601 -54.704 -172.2205 -66.9654 57.9861 175.5129 59.1388 -65.7992 176.6657 -32.8226 29.2679 -102.4205 33.0178 -31.1467 133.6867 -29.5067 31.2209 -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 (5D, 7F) 2 3 4 1 5 6 6-311+g* 7 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 P 1 1.00 3.0800000000e-02 1.0000000000e+00 D 1 1.00 2.9400000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 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 7 7 7 1.00e+00 60 F Grimme-D3 -0.0025861429 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 164.93257 AuxInfo=1/0/N:1,7;5,6/CRV:;1.1,2.1/rA:7CHHHC1N1I/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 0.000000 1.089267 0.000000 1.089294 1.794063 0.000000 1.089256 1.794386 1.794483 0.000000 3.436084 3.244882 3.229874 3.330026 0.000000 4.330003 4.048852 3.952575 4.395899 1.171537 0.000000 2.100000 2.647756 2.647748 2.647658 5.533931 6.384478 0.000000 61.8015232 0.6351401 0.6312269 -0.60908 -0.41307 -0.41297 -0.35924 -0.34137 -0.27645 -0.27617 -0.24449 -0.24447 -0.24313 -0.00958 0.03102 0.04930 0.05024 0.05384 0.06747 0.07087 0.08214 0.09634 0.10647 0.11471 0.11794 0.12133 0.15109 0.16110 0.17955 0.18223 0.21454 0.22676 0.24950 0.27776 0.37499 0.38158 0.41470 0.44847 0.44867 0.48765 0.51685 0.52403 0.53094 0.56570 0.57727 0.60528 0.61833 0.62092 0.64647 0.66862 0.71241 0.75535 0.82368 0.89426 0.89616 0.93970 1.03679 1.22740 1.33661 1.33760 1.36573 1.37159 1.48265 1.48569 1.61818 1.62220 1.69328 2.11707 2.13626 2.13740 2.42729 2.43010 2.47152 2.59510 2.60299 2.83712 2.91942 2.94684 3.00261 3.11523 3.11530 3.14648 3.96140 3.97594 4.55942 12.02499 23.42647 23.99824 35.71347 Mulliken charges: 1 1 2 3 4 5 6 7 C H H H C N I -0.825090 0.313139 0.313489 0.312667 -0.464994 -0.547381 -0.101832 -1.00000 -9.6111 0.2713 0.0203 9.6150 -85.7403 -45.3188 -43.1943 1.2595 0.1416 -0.0818 -27.6559 12.7657 14.8902 1.2595 0.1416 -0.0818 50.5920 19.8205 0.7333 40.8367 16.9927 0.6592 46.2834 5.5922 -0.4413 -0.1271 -2441.6638 -106.9571 -77.5656 1.3076 3.0786 -59.3450 -0.4594 0.2798 -0.3030 -400.8717 -386.7507 -30.7632 -0.8331 0.8395 -18.7030 0 0 0 0 0 0 0 164.93257 AuxInfo=1/0/N:1,7;5,6/CRV:;1.1,2.1/rA:7CHHHC1N1I/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; 0.000000 1.085453 0.000000 1.085404 1.792660 0.000000 1.085543 1.793032 1.793232 0.000000 3.629109 3.478591 3.576451 3.332289 0.000000 3.610793 3.380733 3.308278 3.651648 1.171502 0.000000 2.172684 2.705251 2.705167 2.705060 5.790168 5.757397 0.000000 41.5478537 0.6872166 0.6789908 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 7 MxSgA2= 7. Grimme-D3 -0.0025958318 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0026434311 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0026980510 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0026536816 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025556397 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025171375 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025279597 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025274466 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025217613 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025270353 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025255115 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025270566 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025359950 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025456425 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0026293525 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028384432 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0027156211 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0027439428 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0025315931 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028264389 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028705363 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029647045 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029446371 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028924037 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029784409 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028358445 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028849425 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028742720 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028731229 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029010666 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028860837 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028875845 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0028918765 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029563481 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029582202 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029107577 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029003423 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029284115 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029254440 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029260273 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029259938 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029262854 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0029271772 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2018 LenC2= 562 LenP2D= 1665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 2.08D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 7 MxSgA2= 7. 1 -144.132213994770 -144.291653235437 -144.297310232212 -144.298367400657 -144.298681283963 -144.298784900503 -144.298820498852 -144.298840660494 -144.298840660513 -0.159439240667 -0.005656996775 -0.001057168445 -0.000313883306 -0.000103616539 -0.000035598350 -0.000020161642 -0.000000000019 -144.298840661 Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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. Defaulting to unpruned grid for atomic number 53. 2129 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=19733485. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 18 vectors produced by pass 0 Test12= 4.75D-15 4.17D-09 XBig12= 1.02D-01 1.39D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 4.17D-09 XBig12= 3.73D-02 4.63D-02. 18 vectors produced by pass 2 Test12= 4.75D-15 4.17D-09 XBig12= 1.12D-03 8.99D-03. 18 vectors produced by pass 3 Test12= 4.75D-15 4.17D-09 XBig12= 1.25D-05 5.20D-04. 18 vectors produced by pass 4 Test12= 4.75D-15 4.17D-09 XBig12= 1.58D-08 2.59D-05. 15 vectors produced by pass 5 Test12= 4.75D-15 4.17D-09 XBig12= 2.57D-11 9.62D-07. 3 vectors produced by pass 6 Test12= 4.75D-15 4.17D-09 XBig12= 2.97D-14 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 108 with 18 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 115.177 -6.999 79.374 -0.453 0.422 67.732 -3.78131069e+00 1.06724844e-01 7.97687664e-03 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 6 1 1 1 6 7 53 0.017042497 0.002799286 0.000001308 0.000635308 0.001027112 -0.002563988 0.000499843 0.001853992 0.002078684 0.001216205 -0.002551211 0.000493218 0.000741230 0.000402461 0.000015090 0.000117999 -0.000361830 -0.000018503 -0.020253082 -0.003169809 -0.000005809 0.020253082 0.005950775 (Enter /mnt/data/applications/G16/g16/l716.exe) -144.299113953657 -144.299125074910 -144.299125074913 -0.000011121253 -0.000000000003 -144.299125075 -144.299554288614 -144.299574670363 -144.299594376076 -144.299594376092 -0.000020381749 -0.000019705714 -0.000000000016 -144.299594376 -144.299975414849 -144.300051597078 -144.300069637024 -144.300129087816 -144.300129087951 -0.000076182229 -0.000018039947 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-0.000071940940 -0.000011753076 -0.000033861545 -0.000000000016 -144.300661465 -144.300562167616 -144.300621675655 -144.300631968061 -144.300662913965 -144.300662913975 -0.000059508038 -0.000010292406 -0.000030945904 -0.000000000010 -144.300662914 -144.299617856120 -144.300055818662 -144.300192800010 -144.300273136811 -144.300332732226 -144.300378644584 -144.300409011001 -144.300454898388 -144.300484957995 -144.300509352346 -144.300527284947 -144.300655487902 -144.300655488558 -0.000437962542 -0.000136981348 -0.000080336801 -0.000059595415 -0.000045912358 -0.000030366416 -0.000045887388 -0.000030059607 -0.000024394351 -0.000017932601 -0.000128202955 -0.000000000656 -144.300655489 -144.299103263009 -144.299977861480 -144.300137881880 -144.300226606891 -144.300281794075 -144.300344723432 -144.300393530204 -144.300432155896 -144.300462977067 -144.300489404315 -144.300508827739 -144.300628094812 -144.300628095384 -0.000874598471 -0.000160020399 -0.000088725012 -0.000055187184 -0.000062929357 -0.000048806772 -0.000038625691 -0.000030821171 -0.000026427248 -0.000019423424 -0.000119267073 -0.000000000572 -144.300628095 -144.299298118936 -144.299966197281 -144.300131221926 -144.300230167485 -144.300300312187 -144.300356107986 -144.300400606215 -144.300436766590 -144.300462248438 -144.300495955223 -144.300520796269 -144.300540925278 -144.300554922025 -144.300662508313 -144.300662508692 -0.000668078345 -0.000165024645 -0.000098945559 -0.000070144702 -0.000055795799 -0.000044498229 -0.000036160375 -0.000025481848 -0.000033706785 -0.000024841046 -0.000020129009 -0.000013996747 -0.000107586288 -0.000000000379 -144.300662509 -144.300580407787 -144.300664306693 -144.300664306738 -0.000083898906 -0.000000000044 -144.300664307 -144.300416824455 -144.300557418848 -144.300583979529 -144.300599207591 -144.300609824737 -144.300665467874 -144.300665467921 -0.000140594394 -0.000026560681 -0.000015228062 -0.000010617146 -0.000055643138 -0.000000000046 -144.300665468 -144.300489767824 -144.300565487136 -144.300586189870 -144.300597265899 -144.300605939509 -144.300666006393 -144.300666006520 -0.000075719312 -0.000020702734 -0.000011076028 -0.000008673610 -0.000060066884 -0.000000000127 -144.300666007 -144.300595756000 -144.300667504668 -144.300667504826 -0.000071748667 -0.000000000159 -144.300667505 -144.300665810543 -144.300667523038 -0.000001712495 -144.300667523 -144.300666593528 -144.300667520061 -0.000000926533 -144.300667520 -144.300655753790 -144.300667587761 -144.300667587763 -0.000011833971 -0.000000000002 -144.300667588 (Enter /mnt/data/applications/G16/g16/l716.exe) PT15310.900S Fri Feb 7 12:21:09 2020 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 C C N I 0.114206 -0.464994 -0.547381 -0.101832 -1.00000 -0.61400 -0.41345 -0.41329 -0.35865 -0.33658 -0.27687 -0.27579 -0.24625 -0.24613 -0.24456 -0.02067 0.03121 0.05093 0.05395 0.05963 0.06443 0.06799 0.07464 0.08073 0.09472 0.11124 0.12272 0.13018 0.15284 0.16219 0.16563 0.17649 0.21165 0.22895 0.24890 0.27050 0.37730 0.38078 0.44790 0.44855 0.45289 0.46390 0.49442 0.52073 0.52357 0.56278 0.57112 0.60453 0.62329 0.62657 0.64616 0.67902 0.70553 0.71342 0.82235 0.88765 0.90246 0.92225 1.03547 1.23653 1.32493 1.32758 1.36512 1.37599 1.48483 1.48764 1.61721 1.62114 1.65514 2.10328 2.13576 2.13723 2.43015 2.43242 2.46640 2.59266 2.60230 2.80249 2.92092 2.97011 2.99888 3.10373 3.11758 3.12319 3.95671 3.97647 4.56226 11.89573 23.42316 24.00346 35.71273 Mulliken charges: 1 1 2 3 4 5 6 7 C H H H C N I -0.830047 0.314605 0.314773 0.314345 -0.451346 -0.548505 -0.113825 -1.00000 -3.44905144e+00 -2.57440182e-01 -2.99827909e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7666 -0.6543 -0.0762 8.7913 -79.2353 -48.2722 -43.2792 -2.4467 -0.0461 -0.4564 -22.3064 8.6567 13.6497 -2.4467 -0.0461 -0.4564 86.8609 5.6549 -1.0089 35.9285 -1.3050 -0.6261 47.8194 1.8436 -1.3488 -1.0441 -2172.5672 -130.5490 -77.9902 -64.0509 1.7257 -72.4040 -2.0770 3.1052 -1.5709 -402.8858 -368.6019 -33.7385 -3.2468 1.0609 -20.5554 0 -144.3006676 7.953E-13 1.174E-5 -16.5842645,6.436036,10.1482285,-1.8190751,-0.0342459,-0.3393069 C01 [X(C2H3I1N1)] -3.6084751 -0.3232192 -0.0260642 -0.000011167 -0.000002386 0.000031106 0.000004581 0.000004871 -0.000012635 -0.000006696 0.000012746 -0.000016626 0.000005198 -0.000008532 0.000001396 0.000001805 0.000008997 0.000011183 -0.000000455 -0.000021080 0.000002173 0.000006735 0.000005385 -0.000016597 164.93257 AuxInfo=1/0/N:1,7;5,6/CRV:;1.1,2.1/rA:7CHHHC1N1I/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; Gaussian 16 GINC-KIMIK2167 LMORAN ch3f-cn_6311+Gd AM64L-G16RevA.03 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 164.93257 AuxInfo=1/0/N:1,7;5,6/CRV:;1.1,2.1/rA:7CHHHC1N1I/rB:s1;s1;s1;;s5;s1;/rC:;;;;;;; ch3f-cn_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 12 1 1 1 12 14 127 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 126.9004000 0 1 1 1 0 2 5 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 5830.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-13629.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0855 1.0854 1.0855 2.1727 3.4786 3.5765 3.3323 1.1715 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 3 3 4 1 1 1 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 6 4 6 6 111.3363 111.3603 107.5163 111.3828 107.5127 107.4991 89.1778 84.0955 97.0494 29.3981 30.4301 75.4785 29.8202 67.4114 96.3089 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 6 2 4 6 2 3 6 70.2601 -54.704 -172.2205 -66.9654 57.9861 175.5129 59.1388 -65.7992 176.6657 -32.8226 29.2679 -102.4205 33.0178 -31.1467 133.6867 -29.5067 31.2209 17.1555 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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00033 0.00043 0.00090 0.00117 0.00606 0.03132 0.04402 0.04696 0.06871 0.06937 0.13787 0.29920 0.30042 0.32501 1.12774 Angle between quadratic step and forces= 79.55 degrees. 1 2 0.00044204 0.00000011 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.05121 2.05112 2.05138 4.10578 6.57358 6.75851 6.29711 2.21382 1.94318 1.94360 1.87651 1.94400 1.87645 1.87621 1.55645 1.46774 1.69383 0.51309 0.53111 1.31735 0.52046 1.17655 1.68091 1.22627 -0.95477 -3.00581 -1.16877 1.01205 3.06328 1.03217 -1.14841 3.08340 -0.57286 0.51082 -1.78757 0.57627 -0.54361 2.33327 -0.51499 0.54491 0.29942 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00009 -0.00069 -0.00019 0.00166 0.00001 0.00008 -0.00003 0.00020 -0.00015 -0.00012 0.00003 0.00053 0.00028 -0.00064 0.00004 -0.00002 -0.00017 -0.00005 0.00002 -0.00009 -0.00062 -0.00046 -0.00060 0.00076 0.00066 0.00054 -0.00019 -0.00016 0.00005 0.00019 0.00006 -0.00016 -0.00022 -0.00018 -0.00064 -0.00002 0.00015 -0.00028 -0.00003 0.00001 -0.00002 -0.00009 -0.00069 -0.00019 0.00166 0.00001 0.00008 -0.00003 0.00020 -0.00015 -0.00012 0.00003 0.00053 0.00028 -0.00064 0.00004 -0.00002 -0.00017 -0.00005 0.00002 -0.00009 -0.00062 -0.00046 -0.00060 0.00076 0.00066 0.00054 -0.00019 -0.00016 0.00005 0.00019 0.00006 -0.00016 -0.00022 -0.00018 -0.00064 -0.00002 0.00015 -0.00028 2.05118 2.05112 2.05136 4.10569 6.57289 6.75832 6.29878 2.21383 1.94326 1.94357 1.87672 1.94385 1.87633 1.87624 1.55698 1.46802 1.69319 0.51314 0.53108 1.31718 0.52041 1.17657 1.68082 1.22565 -0.95523 -3.00641 -1.16801 1.01271 3.06382 1.03198 -1.14857 3.08345 -0.57267 0.51088 -1.78773 0.57605 -0.54379 2.33263 -0.51501 0.54506 0.29914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001493 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.918349e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 3 4 7 5 5 5 6 1.0855 1.0854 1.0855 2.1727 3.4786 3.5765 3.3323 1.1715 -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 3 3 4 1 1 1 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 3 4 7 4 7 7 5 5 5 3 4 6 4 6 6 111.3363 111.3603 107.5163 111.3828 107.5127 107.4991 89.1778 84.0955 97.0494 29.3981 30.4301 75.4785 29.8202 67.4114 96.3089 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 6 2 4 6 2 3 70.2601 -54.704 -172.2205 -66.9654 57.9861 175.5129 59.1388 -65.7992 176.6657 -32.8226 29.2679 -102.4205 33.0178 -31.1467 133.6867 -29.5067 31.2209 -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 -0.0029271772 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.085453 0.000000 1.085404 1.792660 0.000000 1.085543 1.793032 1.793232 0.000000 3.629109 3.478591 3.576451 3.332289 0.000000 3.610793 3.380733 3.308278 3.651648 1.171502 0.000000 2.172684 2.705251 2.705167 2.705060 5.790168 5.757397 0.000000 41.5478537 0.6872166 0.6789908 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2018 LenC2= 562 LenP2D= 1665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 2.08D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 7 MxSgA2= 7. 1 -144.300667587763 -144.300667588 Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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. Defaulting to unpruned grid for atomic number 53. 2129 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=19733485. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 4.75D-15 4.17D-09 XBig12= 7.42D+01 6.01D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.75D-15 4.17D-09 XBig12= 3.51D+01 1.72D+00. 21 vectors produced by pass 2 Test12= 4.75D-15 4.17D-09 XBig12= 6.30D-01 1.67D-01. 21 vectors produced by pass 3 Test12= 4.75D-15 4.17D-09 XBig12= 2.70D-03 1.00D-02. 21 vectors produced by pass 4 Test12= 4.75D-15 4.17D-09 XBig12= 1.21D-05 8.55D-04. 16 vectors produced by pass 5 Test12= 4.75D-15 4.17D-09 XBig12= 3.03D-08 3.04D-05. 4 vectors produced by pass 6 Test12= 4.75D-15 4.17D-09 XBig12= 4.23D-11 1.03D-06. 2 vectors produced by pass 7 Test12= 4.75D-15 4.17D-09 XBig12= 6.59D-14 8.63D-08. 1 vectors produced by pass 8 Test12= 4.75D-15 4.17D-09 XBig12= 1.56D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 128 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.699 2.537 82.356 -0.398 1.490 65.974 107.915 2.431 92.564 -0.491 2.174 68.770 (Enter /mnt/data/applications/G16/g16/l716.exe) PT436.600S Fri Feb 7 12:21:46 2020 -0.61400 -0.41345 -0.41329 -0.35865 -0.33658 -0.27687 -0.27579 -0.24625 -0.24613 -0.24456 -0.02067 0.03121 0.05093 0.05395 0.05963 0.06443 0.06799 0.07464 0.08073 0.09472 0.11124 0.12272 0.13018 0.15284 0.16219 0.16563 0.17649 0.21165 0.22895 0.24890 0.27050 0.37730 0.38078 0.44790 0.44855 0.45289 0.46390 0.49442 0.52073 0.52357 0.56278 0.57112 0.60453 0.62329 0.62657 0.64616 0.67902 0.70553 0.71342 0.82235 0.88765 0.90246 0.92225 1.03547 1.23653 1.32493 1.32758 1.36512 1.37599 1.48483 1.48764 1.61721 1.62114 1.65514 2.10328 2.13576 2.13723 2.43015 2.43242 2.46640 2.59266 2.60230 2.80249 2.92092 2.97011 2.99888 3.10373 3.11758 3.12319 3.95671 3.97647 4.56226 11.89573 23.42316 24.00346 35.71273 Mulliken charges: 1 1 2 3 4 5 6 7 C H H H C N I -0.830047 0.314605 0.314773 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