Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 23-Feb-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 (5D, 7F) def2SVP RM062X def2SVP FOpt #popt freq scrf=(smd,solvent=thf) nosymm def2svp m062x 170.10449999999997 0 1 AuxInfo=1/0/N:1;2;8;9;10;11;13;15;3;6;7;4;5;12;14;16;17;18/rA:18nC0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.9498,-.004,-1.7149;1.4655,-1.9237,-.6716;1.7722,-.5789,-.7649;1.9443,-2.7712,.0059;.9016,1.1127,-2.1109;.3551,-2.1523,-1.6358;.0743,-1.1043,-2.2082;2.7874,.095,-.0237;2.895,-.131,1.3489;3.6571,.9631,-.6852;3.8981,.5193,2.0645;2.2047,-.8105,1.8495;4.6447,1.6186,.0469;3.5611,1.1241,-1.7591;4.7701,1.3954,1.4181;3.9918,.3426,3.1368;5.3254,2.3021,-.4626;5.5499,1.9063,1.9851; /home/kwy/g16/g16 Output=/home/kwy/Working/cycloadd/B.log chk=B.chk #p opt freq scrf=(smd,solvent=thf) nosymm def2svp m062x 1/18=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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 6 8 8 9 9 10 10 11 11 13 13 15 3 5 7 3 4 6 8 7 9 10 11 12 13 14 15 16 15 17 18 1.3818 1.1858 1.4902 1.3824 1.1859 1.4883 1.4262 1.2266 1.3952 1.3955 1.3932 1.0904 1.3932 1.0901 1.3949 1.0908 1.3948 1.0909 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A27 A28 A29 3 3 5 3 3 4 1 1 2 2 1 3 3 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 1 1 1 2 2 2 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 5 7 7 4 6 6 2 8 8 7 6 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 130.2118 105.6638 124.1219 130.1074 105.7329 124.1595 108.6135 125.7556 125.6189 109.9925 109.9903 119.3196 119.4194 121.2605 119.0322 120.2497 120.7176 119.0406 120.2594 120.7 120.3397 119.4198 120.2391 120.3264 119.4507 120.2208 119.9935 120.0008 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 5 5 7 7 3 5 4 4 6 6 3 4 1 1 2 2 2 3 3 10 10 3 3 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 7 7 3 3 3 3 6 6 8 8 8 8 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 2 8 2 8 6 6 1 8 1 8 7 7 9 10 9 10 1 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 -178.685 0.1109 0.75 179.546 -0.3397 179.1391 178.9807 0.1827 -0.8522 -179.6502 0.655 -179.1905 135.3659 -44.8839 -46.0378 133.7123 -0.1902 179.3072 -0.4367 -0.4382 179.8179 179.9144 -0.0251 -0.3405 179.7201 0.7805 -179.6348 -179.4768 0.1078 0.7837 -179.7361 -179.2772 0.203 -0.3459 179.6303 -179.9271 0.0491 -0.4481 179.5757 -179.9243 0.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 18 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.01418 0.01483 0.01799 0.01936 0.02156 0.02159 0.02160 0.02165 0.02169 0.02170 0.02179 0.02321 0.05739 0.06458 0.15769 0.15995 0.15999 0.16001 0.16010 0.21787 0.21989 0.23240 0.24025 0.24378 0.24970 0.25007 0.25674 0.27757 0.31427 0.33257 0.34679 0.34709 0.34729 0.34767 0.34790 0.41587 0.42147 0.42362 0.45563 0.46387 0.46507 0.46590 0.46751 0.46778 0.87907 1.12054 1.12734 -1.82643491e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A27 A28 A29 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.61031 2.24018 2.81301 2.61004 2.24016 2.81387 2.69595 2.31596 2.63659 2.63678 2.63294 2.06041 2.63267 2.06043 2.63623 2.06147 2.63624 2.06149 2.06167 2.27317 1.84527 2.16474 2.27305 1.84507 2.16506 1.89524 2.19329 2.19465 1.91950 1.91970 2.08385 2.08239 2.11695 2.07732 2.09872 2.10715 2.07752 2.09903 2.10663 2.09997 2.08461 2.09857 2.09983 2.08480 2.09852 2.09467 2.09450 2.09402 -3.13934 -0.00201 -0.00162 3.13571 -0.00107 3.13696 -3.13605 0.00981 0.00329 -3.13404 -0.00412 3.13540 2.33798 -0.80459 -0.80860 2.33202 0.00312 3.13407 -0.00629 -0.00653 3.13631 3.13616 -0.00463 -0.00643 3.13596 0.01296 -3.13673 -3.12988 0.00362 0.01306 -3.13717 -3.12933 0.00362 -0.00645 3.13535 -3.13988 0.00192 -0.00676 3.13462 -3.13964 0.00174 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -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 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 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 -0.00001 -0.00000 0.00001 0.00001 -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 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00003 0.00003 0.00006 0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00017 -0.00016 -0.00012 -0.00011 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00008 0.00003 -0.00009 -0.00005 -0.00006 -0.00004 0.00009 -0.00001 0.00011 -0.00002 0.00000 0.00003 0.00004 -0.00011 -0.00011 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00006 0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00010 -0.00000 0.00008 -0.00001 -0.00003 -0.00014 -0.00012 -0.00023 -0.00021 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 2.61030 2.24017 2.81303 2.61003 2.24017 2.81385 2.69595 2.31595 2.63659 2.63677 2.63294 2.06041 2.63267 2.06044 2.63623 2.06147 2.63624 2.06149 2.06167 2.27316 1.84527 2.16475 2.27306 1.84506 2.16506 1.89524 2.19331 2.19462 1.91952 1.91967 2.08383 2.08241 2.11695 2.07733 2.09872 2.10714 2.07752 2.09901 2.10665 2.09996 2.08462 2.09858 2.09984 2.08480 2.09851 2.09467 2.09449 2.09402 -3.13932 -0.00207 -0.00161 3.13564 -0.00109 3.13693 -3.13603 0.00991 0.00329 -3.13396 -0.00413 3.13537 2.33784 -0.80472 -0.80883 2.33180 0.00314 3.13407 -0.00629 -0.00654 3.13629 3.13616 -0.00463 -0.00642 3.13598 0.01295 -3.13673 -3.12988 0.00362 0.01306 -3.13717 -3.12933 0.00362 -0.00644 3.13535 -3.13988 0.00191 -0.00677 3.13463 -3.13966 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000371 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.668871e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 6 8 8 9 9 10 10 11 11 13 13 15 3 5 7 3 4 6 8 7 9 10 11 12 13 14 15 16 15 17 18 1.3813 1.1855 1.4886 1.3812 1.1854 1.489 1.4266 1.2256 1.3952 1.3953 1.3933 1.0903 1.3932 1.0903 1.395 1.0909 1.395 1.0909 1.091 -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 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 A27 A28 A29 3 3 5 3 3 4 1 1 2 2 1 3 3 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 1 1 1 2 2 2 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 5 7 7 4 6 6 2 8 8 7 6 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 130.2428 105.7262 124.0307 130.2361 105.7147 124.0491 108.5891 125.6662 125.7443 109.9791 109.9904 119.3955 119.3124 121.2921 119.0216 120.2478 120.7306 119.0334 120.2658 120.7008 120.3195 119.4395 120.2394 120.3117 119.4501 120.2364 120.0155 120.0058 119.9787 -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 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 5 5 7 7 3 5 4 4 6 6 3 4 1 1 2 2 2 3 3 10 10 3 3 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 7 7 3 3 3 3 6 6 8 8 8 8 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 2 8 2 8 6 6 1 8 1 8 7 7 9 10 9 10 1 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 -179.8709 -0.1153 -0.0929 179.6627 -0.0612 179.7344 -179.6825 0.5622 0.1883 -179.567 -0.2358 179.6452 133.9564 -46.0998 -46.3291 133.6147 0.179 179.5688 -0.3602 -0.3739 179.6971 179.6888 -0.2655 -0.3685 179.6772 0.7423 -179.7215 -179.3291 0.2071 0.7486 -179.7468 -179.2974 0.2073 -0.3696 179.6426 -179.9021 0.1101 -0.3873 179.6005 -179.8881 -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|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:1;2;8;9;10;11;13;15;3;6;7;4;5;12;14;16;17;18/rA:18nC0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.9498,-.004,-1.7149;1.4655,-1.9237,-.6716;1.7722,-.5789,-.7649;1.9443,-2.7712,.0059;.9016,1.1127,-2.1109;.3551,-2.1523,-1.6358;.0743,-1.1043,-2.2082;2.7874,.095,-.0237;2.895,-.131,1.3489;3.6571,.9631,-.6852;3.8981,.5193,2.0645;2.2047,-.8105,1.8495;4.6447,1.6186,.0469;3.5611,1.1241,-1.7591;4.7701,1.3954,1.4181;3.9918,.3426,3.1368;5.3254,2.3021,-.4626;5.5499,1.9063,1.9851; 0.000000 2.244953 0.000000 1.381766 1.382436 0.000000 3.407016 1.185943 2.330232 0.000000 1.185798 3.407251 2.330465 4.544540 0.000000 2.230531 1.488337 2.289561 2.367233 3.344358 0.000000 1.490236 2.228935 2.289540 3.343281 2.368431 1.226637 0.000000 2.499298 2.498364 1.426228 2.987746 2.991343 3.683068 3.683917 0.000000 3.631326 3.056036 2.435065 3.111018 4.182107 4.409674 4.642925 1.395207 0.000000 3.053639 3.624426 2.436591 4.166100 3.106042 4.638161 4.407998 1.395538 2.432059 0.000000 4.821825 4.401288 3.705567 4.345401 5.173466 5.777749 5.959342 2.403002 1.393235 2.795662 0.000000 3.863962 2.853293 2.660062 2.703898 4.591433 4.167593 4.592392 2.160608 1.090358 3.417502 2.163780 0.000000 4.403281 4.813643 3.706704 5.154097 4.350012 5.954175 5.778319 2.403375 2.795986 1.393217 2.415934 3.886305 0.000000 2.844847 3.855251 2.662476 4.571954 2.682664 4.585684 4.162409 2.160832 3.417316 1.090146 3.885758 4.313239 2.163402 0.000000 5.134958 5.128596 4.201259 5.228747 5.243854 6.434599 6.438078 2.775041 2.418742 2.418494 1.394927 3.410708 1.394845 3.410174 0.000000 5.736977 5.101160 4.582531 4.867338 6.138432 6.498314 6.783059 3.391314 2.150348 3.886469 1.090811 2.486043 3.406198 4.976552 2.160620 0.000000 5.102118 5.727052 4.584414 6.114723 4.868373 6.776563 6.498085 3.391985 3.886893 2.150745 3.406180 4.977202 1.090909 2.486190 2.160433 4.309784 0.000000 6.204863 6.197513 5.292507 6.228770 6.246087 7.521299 7.525355 3.866291 3.406468 3.406305 2.158448 4.311610 2.158427 4.311168 1.091250 2.489909 2.489659 0.000000 1.7120022 0.6193603 0.4860554 -10.72797 -10.72791 -10.62262 -10.57343 -10.57341 -10.56794 -10.56783 -10.56593 -1.26213 -1.21725 -1.18840 -1.09136 -0.96512 -0.86478 -0.85113 -0.84775 -0.76290 -0.74583 -0.69158 -0.68369 -0.62864 -0.61342 -0.58940 -0.57099 -0.56805 -0.53630 -0.52103 -0.51198 -0.50013 -0.49421 -0.48187 -0.45808 -0.44301 -0.43814 -0.42267 -0.41933 -0.39223 -0.33789 -0.32184 -0.31036 -0.09627 0.00378 0.01399 0.07707 0.08683 0.10612 0.14448 0.14744 0.16471 0.18379 0.18896 0.19898 0.22687 0.24798 0.27578 0.28838 0.31616 0.31955 0.32224 0.36027 0.36062 0.38159 0.38253 0.40934 0.43563 0.44377 0.44740 0.48190 0.48651 0.51250 0.52578 0.52739 0.53478 0.54430 0.56984 0.57398 0.58496 0.60813 0.63198 0.64459 0.66204 0.67123 0.68451 0.69396 0.70285 0.71983 0.72533 0.73577 0.74725 0.76017 0.76420 0.78162 0.79084 0.80708 0.81877 0.82067 0.83894 0.85920 0.87713 0.91662 0.92003 0.93712 0.96199 0.97121 1.01054 1.02391 1.05954 1.07682 1.11036 1.12986 1.15565 1.16448 1.18126 1.21536 1.25419 1.25597 1.27083 1.29487 1.30669 1.31252 1.33843 1.33970 1.37413 1.42044 1.47206 1.49976 1.52457 1.58097 1.58458 1.59514 1.68880 1.71500 1.71959 1.73525 1.76787 1.77169 1.77991 1.79206 1.80091 1.80772 1.82493 1.83274 1.84119 1.88218 1.88389 1.92960 1.95524 1.95999 1.97739 1.98346 2.00606 2.01586 2.03138 2.06683 2.12661 2.15872 2.16988 2.18438 2.22389 2.25797 2.30655 2.32020 2.32404 2.33644 2.34331 2.36978 2.43613 2.46817 2.49055 2.50699 2.53310 2.56226 2.61090 2.63410 2.63511 2.66073 2.71054 2.73249 2.74056 2.75136 2.75961 2.78939 2.80020 2.82566 2.84914 2.87728 2.88849 2.93265 2.97042 3.02236 3.12926 3.19181 3.19970 3.22020 3.23762 3.25547 3.32456 3.42308 3.62133 3.63401 3.68767 3.72178 3.0333 2.0377 2.2780 4.3060 -59.2203 -83.9154 -71.2466 8.3615 -0.7022 0.8345 12.2405 -12.4546 0.2141 8.3615 -0.7022 0.8345 -447.4201 75.0441 100.6081 -175.0867 65.9903 34.3341 -137.8556 13.3308 30.8774 9.6507 -3217.8112 -1018.2254 -916.9513 69.9694 -112.7547 -152.2720 -138.0645 -151.1674 -122.0765 -695.3153 -630.1367 -322.3378 -12.1067 -76.5000 -68.0152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:1;2;8;9;10;11;13;15;3;6;7;4;5;12;14;16;17;18/rA:18nC0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.9451,-.0018,-1.7045;1.4696,-1.9267,-.6791;1.7788,-.5836,-.7694;1.9392,-2.7765,.0011;.8816,1.1205,-2.0808;.3619,-2.1517,-1.6484;.0739,-1.0994,-2.2067;2.7931,.0899,-.0259;2.8955,-.1305,1.348;3.6642,.9557,-.6879;3.8947,.5244,2.065;2.2025,-.8069,1.849;4.6484,1.6155,.0449;3.5724,1.1116,-1.7631;4.768,1.3989,1.4178;3.9839,.3535,3.1387;5.3305,2.2971,-.4651;5.5448,1.9134,1.9853; 0.000000 2.243216 0.000000 1.381315 1.381172 0.000000 3.405353 1.185444 2.329830 0.000000 1.185455 3.405376 2.330033 4.543133 0.000000 2.228271 1.489033 2.288867 2.366250 3.341325 0.000000 1.488580 2.228507 2.288782 3.341646 2.365648 1.225552 0.000000 2.498265 2.499012 1.426638 2.991025 2.989793 3.683461 3.682997 0.000000 3.624753 3.060863 2.436378 3.119357 4.168710 4.413950 4.640761 1.395223 0.000000 3.056827 3.622850 2.435430 4.168939 3.116182 4.635087 4.406910 1.395323 2.432262 0.000000 4.815225 4.406697 3.706566 4.356576 5.159674 5.781974 5.956748 2.402930 1.393289 2.796026 0.000000 3.854432 2.860426 2.661800 2.713545 4.572028 4.174628 4.589682 2.160574 1.090324 3.417529 2.163938 0.000000 4.403486 4.814144 3.705936 5.160527 4.353476 5.952548 5.776368 2.403043 2.796255 1.393152 2.416460 3.886526 0.000000 2.854087 3.850749 2.660535 4.571329 2.709504 4.579243 4.162284 2.160864 3.417646 1.090335 3.886308 4.313316 2.163508 0.000000 5.130831 5.131827 4.201135 5.238580 5.236623 6.435950 6.435292 2.774498 2.418635 2.418427 1.395032 3.410719 1.395039 3.410361 0.000000 5.728662 5.108492 4.584116 4.880857 6.120164 6.504702 6.780325 3.391480 2.150668 3.886906 1.090883 2.486656 3.406720 4.977177 2.160776 0.000000 5.104221 5.726520 4.583246 6.120434 4.877275 6.773402 6.496252 3.391652 3.887146 2.150666 3.406708 4.977407 1.090893 2.486215 2.160759 4.310300 0.000000 6.200023 6.201024 5.292124 6.239612 6.237613 7.522708 7.522026 3.865487 3.406218 3.405842 2.158379 4.311600 2.158097 4.310931 1.090989 2.490007 2.489523 0.000000 1.7128809 0.6185096 0.4866104 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= 219 219 219 219 219 MxSgAt= 18 MxSgA2= 18. 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. 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= 219 219 219 219 219 MxSgAt= 18 MxSgA2= 18. 1 1.19337422e+00 8.01688662e-01 8.96221233e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 0.000518882 -0.000440012 0.000021398 0.000627168 0.000485404 0.000699392 -0.000364437 -0.000537809 -0.000654379 -0.000904692 0.000602272 -0.000536856 -0.000545794 -0.000747791 0.000354639 0.000002739 0.001361571 -0.001262005 0.000375989 -0.000726013 0.001231891 0.000365684 0.000046884 -0.000034138 0.000127837 -0.000130678 0.000057247 -0.000091002 -0.000018805 0.000090499 -0.000068238 -0.000067838 0.000093096 -0.000008402 0.000077113 0.000000260 -0.000011520 0.000034319 -0.000140352 0.000053057 0.000025967 -0.000075590 0.000064419 0.000137959 0.000219728 0.000001320 -0.000004393 0.000063575 -0.000025263 -0.000001833 -0.000015040 -0.000117747 -0.000096320 -0.000113366 0.001361571 0.000448736 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -621.839055075013 -621.839056066335 -0.000000991322 -621.839056129194 -0.000000062859 -621.839056131439 -0.000000002245 -621.839056133350 -0.000000001911 -621.839056133404 -0.000000000055 -621.839056133412 -0.000000000008 -621.839056133 7 6.164199218856e+02 -2.915143501132e+03 9.429376286832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763847966 LenY= 14763799125 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT1174.600S 2023-02-23T14:14:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C N O O N N C C C C H C H C H H H 0.351154 0.350906 -0.371907 -0.158905 -0.159175 -0.134050 -0.134821 0.127709 -0.013999 -0.013201 -0.046178 0.048138 -0.046174 0.047894 -0.010398 0.054923 0.054953 0.053132 -0.00000 -10.72762 -10.72757 -10.62262 -10.57355 -10.57352 -10.56803 -10.56792 -10.56603 -1.26248 -1.21730 -1.18859 -1.09160 -0.96523 -0.86486 -0.85099 -0.84770 -0.76300 -0.74585 -0.69193 -0.68374 -0.62873 -0.61358 -0.58927 -0.57083 -0.56801 -0.53649 -0.52092 -0.51215 -0.50023 -0.49427 -0.48170 -0.45814 -0.44275 -0.43791 -0.42278 -0.41941 -0.39195 -0.33784 -0.32193 -0.31052 -0.09581 0.00385 0.01390 0.07752 0.08695 0.10598 0.14435 0.14730 0.16482 0.18367 0.18861 0.19891 0.22700 0.24836 0.27567 0.28938 0.31586 0.31966 0.32233 0.36020 0.36097 0.38203 0.38279 0.40980 0.43537 0.44367 0.44740 0.48188 0.48717 0.51245 0.52592 0.52727 0.53471 0.54496 0.56958 0.57360 0.58520 0.60883 0.63192 0.64413 0.66197 0.67129 0.68500 0.69421 0.70301 0.71985 0.72598 0.73549 0.74731 0.76029 0.76410 0.78166 0.79071 0.80714 0.81815 0.82081 0.83882 0.85911 0.87678 0.91655 0.92037 0.93702 0.96259 0.97171 1.00968 1.02223 1.05959 1.07657 1.11112 1.12982 1.15621 1.16503 1.18008 1.21512 1.25421 1.25664 1.27047 1.29401 1.30734 1.31289 1.33855 1.33914 1.37375 1.42086 1.47225 1.49979 1.52440 1.58145 1.58585 1.59458 1.68969 1.71485 1.71981 1.73553 1.76775 1.77135 1.78067 1.79231 1.80081 1.80772 1.82558 1.83281 1.84168 1.88160 1.88392 1.93040 1.95558 1.96046 1.97732 1.98430 2.00596 2.01558 2.03127 2.06664 2.12643 2.15898 2.16968 2.18395 2.22411 2.25841 2.30636 2.31995 2.32399 2.33723 2.34412 2.36964 2.43644 2.46761 2.49091 2.50782 2.53435 2.56148 2.61109 2.63426 2.63522 2.66091 2.71099 2.73267 2.74074 2.75090 2.76034 2.79041 2.80172 2.82606 2.84964 2.87710 2.88842 2.93403 2.97051 3.02309 3.12938 3.19251 3.20064 3.22174 3.23872 3.25689 3.32481 3.42423 3.62225 3.63394 3.68880 3.72281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C N O O N N C C C C H C H C H H H 0.349789 0.350250 -0.371586 -0.158691 -0.158611 -0.134521 -0.134379 0.126399 -0.012618 -0.012893 -0.046057 0.048018 -0.046169 0.048153 -0.010245 0.055049 0.055020 0.053092 -0.00000 1.21117556e+00 8.03901713e-01 8.90098527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0785 2.0433 2.2624 4.3325 -59.0739 -83.9970 -71.0809 8.4480 -0.8107 0.8195 12.3100 -12.6131 0.3031 8.4480 -0.8107 0.8195 -447.0008 75.2372 100.0820 -175.1117 66.1876 33.9285 -137.4920 13.7389 31.0284 9.6334 -3218.4481 -1020.2368 -911.6198 71.6428 -114.4259 -151.0414 -139.5829 -151.7130 -124.0099 -695.2797 -629.3987 -322.0619 -12.2703 -76.0834 -66.8577 0 -621.8390561 8.059E-9 1.15E-5 9.1521988,-9.3775167,0.2253178,6.280883,-0.6027179,0.6092672 C01 [X(C8H5N3O2)] 1.2111756 0.8039017 0.8900985 0.000003086 0.000018887 0.000003545 0.000009613 -0.000000930 -0.000020565 -0.000008154 0.000011266 -0.000001846 0.000011540 -0.000005348 -0.000025913 -0.000008925 -0.000001129 0.000018307 0.000015780 0.000017103 -0.000015083 -0.000007983 -0.000002369 -0.000009751 0.000004885 -0.000003452 -0.000010144 0.000003245 -0.000012372 -0.000003206 -0.000001179 0.000011723 0.000012060 0.000002145 -0.000015732 0.000007520 0.000008211 -0.000020592 -0.000007222 -0.000010178 0.000005559 0.000009031 -0.000010535 0.000019489 0.000006680 -0.000002028 -0.000005810 0.000007684 0.000005775 -0.000025506 -0.000000311 -0.000010727 0.000016259 0.000017242 -0.000004569 -0.000007046 0.000011971 170.10449999999997 AuxInfo=1/0/N:1;2;8;9;10;11;13;15;3;6;7;4;5;12;14;16;17;18/rA:18nC0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.9451,-.0018,-1.7045;1.4696,-1.9267,-.6791;1.7788,-.5836,-.7694;1.9392,-2.7765,.0011;.8816,1.1205,-2.0808;.3619,-2.1517,-1.6484;.0739,-1.0994,-2.2067;2.7931,.0899,-.0259;2.8955,-.1305,1.348;3.6642,.9557,-.6879;3.8947,.5244,2.065;2.2025,-.8069,1.849;4.6484,1.6155,.0449;3.5724,1.1116,-1.7631;4.768,1.3989,1.4178;3.9839,.3535,3.1387;5.3305,2.2971,-.4651;5.5448,1.9134,1.9853; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 RM062X def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:1;2;8;9;10;11;13;15;3;6;7;4;5;12;14;16;17;18/rA:18nC0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.9451,-.0018,-1.7045;1.4696,-1.9267,-.6791;1.7788,-.5836,-.7694;1.9392,-2.7765,.0011;.8816,1.1205,-2.0808;.3619,-2.1517,-1.6484;.0739,-1.0994,-2.2067;2.7931,.0899,-.0259;2.8955,-.1305,1.348;3.6642,.9557,-.6879;3.8947,.5244,2.065;2.2025,-.8069,1.849;4.6484,1.6155,.0449;3.5724,1.1116,-1.7631;4.768,1.3989,1.4178;3.9839,.3535,3.1387;5.3305,2.2971,-.4651;5.5448,1.9134,1.9853; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "B.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 6 8 8 9 9 10 10 11 11 13 13 15 3 5 7 3 4 6 8 7 9 10 11 12 13 14 15 16 15 17 18 1.3813 1.1855 1.4886 1.3812 1.1854 1.489 1.4266 1.2256 1.3952 1.3953 1.3933 1.0903 1.3932 1.0903 1.395 1.0909 1.395 1.0909 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A25 A26 A27 A28 A29 3 3 5 3 3 4 1 1 2 2 1 3 3 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 1 1 1 2 2 2 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 5 7 7 4 6 6 2 8 8 7 6 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 130.2428 105.7262 124.0307 130.2361 105.7147 124.0491 108.5891 125.6662 125.7443 109.9791 109.9904 119.3955 119.3124 121.2921 119.0216 120.2478 120.7306 119.0334 120.2658 120.7008 120.3195 119.4395 120.2394 120.3117 119.4501 120.2364 120.0155 120.0058 119.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 5 5 7 7 3 5 4 4 6 6 3 4 1 1 2 2 2 3 3 10 10 3 3 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 7 7 3 3 3 3 6 6 8 8 8 8 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 2 8 2 8 6 6 1 8 1 8 7 7 9 10 9 10 1 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 -179.8709 -0.1153 -0.0929 179.6627 -0.0612 179.7344 -179.6825 0.5622 0.1883 -179.567 -0.2358 179.6452 133.9564 -46.0998 -46.3291 133.6147 0.179 179.5688 -0.3602 -0.3739 179.6971 179.6888 -0.2655 -0.3685 179.6772 0.7423 -179.7215 -179.3291 0.2071 0.7486 -179.7468 -179.2974 0.2073 -0.3696 179.6426 -179.9021 0.1101 -0.3873 179.6005 -179.8881 0.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00531 0.00855 0.01464 0.01818 0.01840 0.01883 0.01965 0.02431 0.02436 0.02651 0.02897 0.03056 0.03063 0.05739 0.06436 0.10481 0.10949 0.11226 0.11956 0.12191 0.14755 0.16739 0.17795 0.18736 0.18809 0.19183 0.20061 0.22951 0.24262 0.29571 0.32062 0.33228 0.36591 0.36747 0.36880 0.36930 0.37029 0.37664 0.41707 0.42578 0.43787 0.46078 0.49733 0.49840 0.53761 0.79919 1.00826 1.02649 Angle between quadratic step and forces= 72.58 degrees. 1 2 0.00015589 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A27 A28 A29 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.61031 2.24018 2.81301 2.61004 2.24016 2.81387 2.69595 2.31596 2.63659 2.63678 2.63294 2.06041 2.63267 2.06043 2.63623 2.06147 2.63624 2.06149 2.06167 2.27317 1.84527 2.16474 2.27305 1.84507 2.16506 1.89524 2.19329 2.19465 1.91950 1.91970 2.08385 2.08239 2.11695 2.07732 2.09872 2.10715 2.07752 2.09903 2.10663 2.09997 2.08461 2.09857 2.09983 2.08480 2.09852 2.09467 2.09450 2.09402 -3.13934 -0.00201 -0.00162 3.13571 -0.00107 3.13696 -3.13605 0.00981 0.00329 -3.13404 -0.00412 3.13540 2.33798 -0.80459 -0.80860 2.33202 0.00312 3.13407 -0.00629 -0.00653 3.13631 3.13616 -0.00463 -0.00643 3.13596 0.01296 -3.13673 -3.12988 0.00362 0.01306 -3.13717 -3.12933 0.00362 -0.00645 3.13535 -3.13988 0.00192 -0.00676 3.13462 -3.13964 0.00174 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -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 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00017 0.00004 -0.00018 -0.00004 -0.00004 0.00000 0.00022 -0.00003 0.00019 -0.00000 -0.00003 -0.00013 -0.00011 -0.00038 -0.00037 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00017 0.00004 -0.00018 -0.00004 -0.00004 0.00000 0.00022 -0.00003 0.00019 -0.00000 -0.00003 -0.00013 -0.00011 -0.00038 -0.00037 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 2.61029 2.24017 2.81306 2.61004 2.24016 2.81383 2.69595 2.31595 2.63659 2.63677 2.63294 2.06042 2.63267 2.06044 2.63623 2.06147 2.63624 2.06149 2.06167 2.27317 1.84526 2.16475 2.27305 1.84507 2.16506 1.89524 2.19332 2.19461 1.91952 1.91967 2.08383 2.08241 2.11695 2.07733 2.09871 2.10714 2.07752 2.09901 2.10665 2.09995 2.08463 2.09858 2.09984 2.08481 2.09851 2.09467 2.09449 2.09402 -3.13930 -0.00219 -0.00158 3.13553 -0.00111 3.13691 -3.13605 0.01003 0.00326 -3.13384 -0.00412 3.13537 2.33785 -0.80471 -0.80898 2.33165 0.00315 3.13407 -0.00629 -0.00654 3.13628 3.13615 -0.00463 -0.00642 3.13598 0.01296 -3.13673 -3.12987 0.00363 0.01306 -3.13717 -3.12934 0.00361 -0.00644 3.13534 -3.13987 0.00191 -0.00677 3.13463 -3.13966 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000550 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.641227e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 6 8 8 9 9 10 10 11 11 13 13 15 3 5 7 3 4 6 8 7 9 10 11 12 13 14 15 16 15 17 18 1.3813 1.1855 1.4886 1.3812 1.1854 1.489 1.4266 1.2256 1.3952 1.3953 1.3933 1.0903 1.3932 1.0903 1.395 1.0909 1.395 1.0909 1.091 -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 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 A27 A28 A29 3 3 5 3 3 4 1 1 2 2 1 3 3 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 1 1 1 2 2 2 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 5 7 7 4 6 6 2 8 8 7 6 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 130.2428 105.7262 124.0307 130.2361 105.7147 124.0491 108.5891 125.6662 125.7443 109.9791 109.9904 119.3955 119.3124 121.2921 119.0216 120.2478 120.7306 119.0334 120.2658 120.7008 120.3195 119.4395 120.2394 120.3117 119.4501 120.2364 120.0155 120.0058 119.9787 -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 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 5 5 7 7 3 5 4 4 6 6 3 4 1 1 2 2 2 3 3 10 10 3 3 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 7 7 3 3 3 3 6 6 8 8 8 8 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 2 8 2 8 6 6 1 8 1 8 7 7 9 10 9 10 1 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 -179.8709 -0.1153 -0.0929 179.6627 -0.0612 179.7344 -179.6825 0.5622 0.1883 -179.567 -0.2358 179.6452 133.9564 -46.0998 -46.3291 133.6147 0.179 179.5688 -0.3602 -0.3739 179.6971 179.6888 -0.2655 -0.3685 179.6772 0.7423 -179.7215 -179.3291 0.2071 0.7486 -179.7468 -179.2974 0.2073 -0.3696 179.6426 -179.9021 0.1101 -0.3873 179.6005 -179.8881 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.243216 0.000000 1.381315 1.381172 0.000000 3.405353 1.185444 2.329830 0.000000 1.185455 3.405376 2.330033 4.543133 0.000000 2.228271 1.489033 2.288867 2.366250 3.341325 0.000000 1.488580 2.228507 2.288782 3.341646 2.365648 1.225552 0.000000 2.498265 2.499012 1.426638 2.991025 2.989793 3.683461 3.682997 0.000000 3.624753 3.060863 2.436378 3.119357 4.168710 4.413950 4.640761 1.395223 0.000000 3.056827 3.622850 2.435430 4.168939 3.116182 4.635087 4.406910 1.395323 2.432262 0.000000 4.815225 4.406697 3.706566 4.356576 5.159674 5.781974 5.956748 2.402930 1.393289 2.796026 0.000000 3.854432 2.860426 2.661800 2.713545 4.572028 4.174628 4.589682 2.160574 1.090324 3.417529 2.163938 0.000000 4.403486 4.814144 3.705936 5.160527 4.353476 5.952548 5.776368 2.403043 2.796255 1.393152 2.416460 3.886526 0.000000 2.854087 3.850749 2.660535 4.571329 2.709504 4.579243 4.162284 2.160864 3.417646 1.090335 3.886308 4.313316 2.163508 0.000000 5.130831 5.131827 4.201135 5.238580 5.236623 6.435950 6.435292 2.774498 2.418635 2.418427 1.395032 3.410719 1.395039 3.410361 0.000000 5.728662 5.108492 4.584116 4.880857 6.120164 6.504702 6.780325 3.391480 2.150668 3.886906 1.090883 2.486656 3.406720 4.977177 2.160776 0.000000 5.104221 5.726520 4.583246 6.120434 4.877275 6.773402 6.496252 3.391652 3.887146 2.150666 3.406708 4.977407 1.090893 2.486215 2.160759 4.310300 0.000000 6.200023 6.201024 5.292124 6.239612 6.237613 7.522708 7.522026 3.865487 3.406218 3.405842 2.158379 4.311600 2.158097 4.310931 1.090989 2.490007 2.489523 0.000000 1.7128809 0.6185096 0.4866104 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. 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= 219 219 219 219 219 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -621.839056133414 -621.839056133 1 6.164199220001e+02 -2.915143503434e+03 9.429376308706e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763847966 LenY= 14763799125 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 5351 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=248514310. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.28D-14 1.75D-09 XBig12= 6.83D+01 3.79D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.28D-14 1.75D-09 XBig12= 1.11D+01 5.03D-01. 54 vectors produced by pass 2 Test12= 1.28D-14 1.75D-09 XBig12= 3.34D-01 1.02D-01. 54 vectors produced by pass 3 Test12= 1.28D-14 1.75D-09 XBig12= 4.15D-03 6.94D-03. 54 vectors produced by pass 4 Test12= 1.28D-14 1.75D-09 XBig12= 3.38D-05 6.21D-04. 54 vectors produced by pass 5 Test12= 1.28D-14 1.75D-09 XBig12= 1.84D-07 6.55D-05. 43 vectors produced by pass 6 Test12= 1.28D-14 1.75D-09 XBig12= 7.09D-10 3.67D-06. 11 vectors produced by pass 7 Test12= 1.28D-14 1.75D-09 XBig12= 2.17D-12 1.28D-07. 3 vectors produced by pass 8 Test12= 1.28D-14 1.75D-09 XBig12= 7.09D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 381 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.327 32.528 125.536 26.906 -16.101 134.659 113.277 21.676 141.838 22.890 -27.154 137.923 (Enter /home/kwy/g16/l716.exe) PT918.700S 2023-02-23T14:15:41.000 -10.72762 -10.72757 -10.62262 -10.57355 -10.57352 -10.56803 -10.56792 -10.56603 -1.26248 -1.21730 -1.18859 -1.09160 -0.96523 -0.86486 -0.85099 -0.84770 -0.76300 -0.74585 -0.69193 -0.68374 -0.62873 -0.61358 -0.58927 -0.57083 -0.56801 -0.53649 -0.52092 -0.51215 -0.50023 -0.49427 -0.48170 -0.45814 -0.44275 -0.43791 -0.42278 -0.41941 -0.39195 -0.33784 -0.32193 -0.31052 -0.09581 0.00385 0.01390 0.07752 0.08695 0.10598 0.14435 0.14730 0.16482 0.18367 0.18861 0.19891 0.22700 0.24836 0.27567 0.28938 0.31586 0.31966 0.32233 0.36020 0.36097 0.38203 0.38279 0.40980 0.43537 0.44367 0.44740 0.48188 0.48717 0.51245 0.52592 0.52727 0.53471 0.54496 0.56958 0.57360 0.58520 0.60883 0.63192 0.64413 0.66197 0.67129 0.68500 0.69421 0.70301 0.71985 0.72598 0.73549 0.74731 0.76029 0.76410 0.78166 0.79071 0.80714 0.81815 0.82081 0.83882 0.85911 0.87678 0.91655 0.92037 0.93702 0.96259 0.97171 1.00968 1.02223 1.05959 1.07657 1.11112 1.12982 1.15621 1.16503 1.18008 1.21512 1.25421 1.25664 1.27047 1.29401 1.30734 1.31289 1.33855 1.33914 1.37375 1.42086 1.47225 1.49979 1.52440 1.58145 1.58585 1.59458 1.68969 1.71485 1.71981 1.73553 1.76775 1.77135 1.78068 1.79231 1.80081 1.80772 1.82558 1.83281 1.84168 1.88160 1.88392 1.93040 1.95558 1.96046 1.97732 1.98430 2.00596 2.01558 2.03127 2.06664 2.12643 2.15898 2.16968 2.18395 2.22411 2.25841 2.30636 2.31995 2.32399 2.33723 2.34412 2.36964 2.43644 2.46761 2.49091 2.50782 2.53435 2.56148 2.61109 2.63426 2.63522 2.66091 2.71099 2.73267 2.74074 2.75090 2.76034 2.79041 2.80172 2.82606 2.84964 2.87710 2.88842 2.93404 2.97051 3.02309 3.12938 3.19251 3.20064 3.22174 3.23872 3.25689 3.32481 3.42423 3.62225 3.63394 3.68880 3.72281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C N O O N N C C C C H C H C H H H 0.349789 0.350250 -0.371585 -0.158691 -0.158612 -0.134521 -0.134380 0.126398 -0.012619 -0.012893 -0.046057 0.048018 -0.046169 0.048153 -0.010245 0.055049 0.055020 0.053092 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 15 C C N O O N N C C C C C C 0.349789 0.350250 -0.371585 -0.158691 -0.158612 -0.134521 -0.134380 0.126398 0.035399 0.035260 0.008992 0.008852 0.042847 -0.00000 1.21117684e+00 8.03898732e-01 8.90100475e-01 1.15326969e+02 3.25276609e+01 1.25536422e+02 2.69057032e+01 -1.61009891e+01 1.34658852e+02 -10.1430 -0.0008 -0.0007 0.0005 15.4325 18.3435 48.2916 95.9937 109.0463 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0814 95.7937 108.9423 152.4651 270.9665 291.6807 338.7295 395.0497 421.7362 468.8412 521.8386 603.9067 623.3257 667.7479 716.8096 719.5905 721.6067 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