Gaussian 16 GINC-DEV1 QSB14101 1-phenylpyrazole ES64L-G16RevC.01 1-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06L GenECP FOpt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/genecp integral(superfine)guess=read geom=checkpoint opt=(tight,rcfc) freq=noraman 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;16;12;19;7;8;9;10;11;15;17;18/rA:19nC0C0C0C0C0C0H0H0H0H0H0N0C0C0H0C0H0H0N0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.4669,1.2168,-.1022;-1.0797,1.1916,-.0992;-.4152,-.0302,.0028;-1.1413,-1.2164,.1064;-2.5294,-1.1756,.0941;-3.1998,.0377,-.0104;-2.9789,2.1701,-.1817;-.4921,2.0974,-.1704;-.6313,-2.1667,.2133;-3.0876,-2.1021,.1764;-4.2838,.0642,-.016;.9995,-.0525,.0007;1.825,-1.1268,-.1591;3.1121,-.653,-.0952;1.4404,-2.1201,-.3223;2.9663,.7319,.1041;4.0208,-1.2256,-.1867;3.7358,1.4827,.2121;1.6935,1.0995,.1612; g16 Output=1PhPz_optbbt.log nprocshared=40 mem=80GB oldchk=1PhPz_bb chk=1PhPz_optbbt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/genecp integral(sup 1/7=10,10=5,18=20,19=15,26=5,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,71=1,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/25=51,30=1/1,2,3,16 1/7=10,10=5,18=20,19=15,26=5/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,71=1,74=-53,75=-7,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=500,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=5/3(-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 1-phenylpyrazole 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 19 12 12 12 12 12 12 1 1 1 1 1 14 12 12 1 12 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 0 0 0 1 1 1 1 1 2 0 0 1 0 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. 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 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00941 0.01164 0.01565 0.01610 0.01697 0.01846 0.02232 0.02290 0.02370 0.02588 0.02650 0.02762 0.02869 0.05034 0.05885 0.09236 0.10136 0.10732 0.11026 0.11225 0.11505 0.12119 0.12449 0.17874 0.19048 0.19284 0.20141 0.21525 0.26530 0.28491 0.31597 0.34174 0.35529 0.35551 0.35854 0.36083 0.36335 0.36804 0.37250 0.38059 0.38995 0.39928 0.42456 0.42979 0.46535 0.48078 0.48230 0.49265 0.52303 0.57101 -3.09842655e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A30 A31 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 D42 D43 D44 2.62182 2.62936 2.05030 2.63532 2.04490 2.63553 2.67368 2.62445 2.04800 2.62703 2.05005 2.04918 2.57767 2.55966 2.59476 2.03641 2.65847 2.03710 2.04190 2.50598 2.10719 2.08064 2.09535 2.08579 2.12658 2.07081 2.09741 2.08300 2.10277 2.08824 2.10365 2.09114 2.10402 2.08133 2.09779 2.08365 2.10078 2.09874 2.23639 2.09283 1.95393 1.86503 2.12683 2.29105 1.82258 2.21803 2.24255 2.24514 1.95898 2.07906 1.82425 -0.00488 3.14095 3.14147 0.00411 0.00752 -3.13865 -3.13886 -0.00185 -0.00468 3.13761 3.13281 -0.00808 0.01149 -3.11153 -3.13082 0.02935 -2.90197 0.22938 0.24033 -2.91151 -0.00884 -3.14014 3.11432 -0.01699 -0.00061 -3.13762 3.13060 -0.00641 3.13516 0.01609 0.00314 -3.11592 -3.13607 -0.00317 -0.00173 -3.13610 3.11441 -0.01996 3.13831 -0.00018 -0.01065 3.13405 0.00200 -3.13682 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 2.62182 2.62936 2.05030 2.63532 2.04490 2.63553 2.67368 2.62445 2.04800 2.62703 2.05005 2.04918 2.57767 2.55966 2.59476 2.03641 2.65847 2.03710 2.04190 2.50598 2.10719 2.08064 2.09535 2.08579 2.12658 2.07081 2.09741 2.08300 2.10277 2.08824 2.10365 2.09114 2.10402 2.08133 2.09779 2.08365 2.10078 2.09874 2.23639 2.09283 1.95393 1.86503 2.12683 2.29105 1.82258 2.21803 2.24255 2.24514 1.95898 2.07906 1.82425 -0.00488 3.14095 3.14147 0.00411 0.00752 -3.13865 -3.13886 -0.00185 -0.00468 3.13761 3.13281 -0.00808 0.01149 -3.11153 -3.13082 0.02935 -2.90196 0.22939 0.24034 -2.91150 -0.00884 -3.14014 3.11432 -0.01699 -0.00061 -3.13762 3.13060 -0.00641 3.13516 0.01609 0.00314 -3.11592 -3.13607 -0.00317 -0.00173 -3.13610 3.11441 -0.01996 3.13831 -0.00018 -0.01065 3.13405 0.00200 -3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000028 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.179520e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 14 14 16 16 2 6 7 3 8 4 12 5 9 6 10 11 13 19 14 15 16 17 18 19 1.3874 1.3914 1.085 1.3946 1.0821 1.3947 1.4148 1.3888 1.0838 1.3902 1.0848 1.0844 1.364 1.3545 1.3731 1.0776 1.4068 1.078 1.0805 1.3261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 14 13 13 16 14 14 18 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 19 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 19 19 14 15 15 16 17 17 18 19 19 16 120.733 119.2117 120.0548 119.507 121.8441 118.6485 120.173 119.347 120.48 119.6474 120.5304 119.8137 120.5515 119.2512 120.1947 119.3844 120.366 120.249 128.1357 119.9101 111.9519 106.8585 121.8584 131.2674 104.4262 127.0839 128.4884 128.6373 112.2413 119.1211 104.5217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D41 D42 D43 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 19 19 3 13 12 12 15 15 13 13 17 17 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 19 19 14 14 14 14 16 16 16 16 19 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 19 13 19 6 10 6 10 1 11 1 11 14 15 14 15 16 16 16 17 16 17 18 19 18 19 12 -0.2793 179.9634 179.9928 0.2354 0.4311 -179.8315 -179.8433 -0.1059 -0.2684 179.7718 179.4967 -0.4631 0.6582 -178.2776 -179.3825 1.6817 -166.2706 13.1422 13.7697 -166.8174 -0.5062 -179.9167 178.4372 -0.9732 -0.0347 -179.7724 179.3702 -0.3675 179.6315 0.922 0.1802 -178.5293 -179.6838 -0.1817 -0.0992 -179.6851 178.4425 -1.1434 179.812 -0.0103 -0.6101 179.5676 0.1148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 7 8 9 10 11 15 17 18 1 2 3 4 5 6 13 14 16 12 19 6-311G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 19 19 19 1.00e+00 60 F 0.000000 1.387400 0.000000 2.403246 1.394566 0.000000 2.778813 2.417590 1.394630 0.000000 2.401283 2.782517 2.406220 1.388795 0.000000 1.391361 2.415354 2.785426 2.413331 1.390132 0.000000 1.084964 2.138034 3.383484 3.863761 3.386976 2.150596 0.000000 2.163296 1.082060 2.136036 3.388153 3.864309 3.405791 2.487918 0.000000 3.862292 3.402483 2.157675 1.083712 2.144572 3.392130 4.947218 4.283587 0.000000 3.387969 3.867307 3.385948 2.139558 1.084827 2.150885 4.288537 4.949023 2.457446 0.000000 2.153408 3.397648 3.869782 3.395688 2.151084 1.084355 2.482916 4.305198 4.286041 2.482072 0.000000 3.692990 2.425126 1.414948 2.439040 3.704509 4.200321 4.560872 2.622300 2.678559 4.575668 5.284670 0.000000 4.890378 3.716938 2.499405 2.979417 4.361972 5.160059 5.826411 3.970409 2.693220 5.019705 6.225420 1.364121 0.000000 5.883971 4.579697 3.583177 4.295207 5.668764 6.350094 6.713966 4.534339 4.049620 6.372598 7.430979 2.198283 1.373023 0.000000 5.143003 4.167493 2.813630 2.768625 4.101790 5.126865 6.160819 4.641629 2.140348 4.555461 6.134447 2.138554 1.077573 2.235699 0.000000 5.458721 4.077158 3.467835 4.546221 5.817330 6.206112 6.123405 3.728355 4.621334 6.684840 7.281793 2.119949 2.196953 1.406716 3.262504 0.000000 6.932728 5.644977 4.598148 5.170355 6.556376 7.332374 7.779890 5.604349 4.763161 7.171454 8.405885 3.246391 2.198223 1.077974 2.734381 2.242368 0.000000 6.216362 4.834373 4.423089 5.575133 6.806832 7.088013 6.761321 4.289461 5.691194 7.707871 8.147292 3.144622 3.255503 2.245995 4.305135 1.080484 2.752252 0.000000 4.170350 2.786924 2.397500 3.660927 4.797204 5.010071 4.805721 2.425364 4.009442 5.754097 6.068861 1.354454 2.253075 2.269253 3.265536 1.326116 3.308127 2.078598 0.000000 3.5774513 0.7301741 0.6089154 -10.06485 -10.06313 -10.06073 -10.05736 -10.05675 -10.05004 -1.02314 -0.84765 -0.79805 -0.75805 -0.72353 -0.70538 -0.60475 -0.59518 -0.55384 -0.53826 -0.51693 -0.46805 -0.43643 -0.43101 -0.42393 -0.39850 -0.39674 -0.39423 -0.36595 -0.34829 -0.33540 -0.32154 -0.27492 -0.26127 -0.24436 -0.23372 -0.21097 -0.05504 -0.03957 0.00757 0.03539 0.04198 0.06341 0.07952 0.09191 0.10506 0.11127 0.12443 0.13490 0.14838 0.17295 0.17456 0.19520 0.24389 0.24733 0.25634 0.26558 0.27847 0.29231 0.32548 0.34548 0.35879 0.36170 0.36711 0.36810 0.39041 0.39173 0.39720 0.41121 0.42257 0.42997 0.43606 0.43672 0.46383 0.46426 0.49752 0.50513 0.51515 0.53559 0.54653 0.55745 0.56772 0.58171 0.58954 0.59435 0.60517 0.61698 0.62711 0.64893 0.66151 0.67114 0.68518 0.70676 0.72182 0.72928 0.74343 0.74708 0.77524 0.78693 0.79430 0.81439 0.83679 0.84513 0.88684 0.90743 0.91152 0.92898 0.98544 0.99596 1.00907 1.02998 1.04220 1.05262 1.06222 1.08605 1.09905 1.10890 1.12861 1.19836 1.22614 1.23703 1.26661 1.29356 1.30788 1.34525 1.40543 1.42470 1.44340 1.46424 1.49252 1.50429 1.53081 1.53871 1.54138 1.54305 1.57091 1.59086 1.60037 1.61498 1.64795 1.66925 1.68386 1.71580 1.73670 1.74765 1.77880 1.78177 1.79383 1.80446 1.82534 1.85033 1.90656 1.91237 1.92883 1.93031 1.93349 1.95345 1.95637 1.99223 2.00621 2.02434 2.03815 2.06554 2.07730 2.10648 2.15004 2.16784 2.19822 2.21814 2.23089 2.29306 2.31322 2.35403 2.35670 2.37337 2.41307 2.45023 2.46099 2.49952 2.55074 2.60277 2.61652 2.62719 2.65165 2.66026 2.66638 2.66913 2.67668 2.68715 2.69314 2.70652 2.72458 2.73458 2.75630 2.76137 2.77817 2.78546 2.81966 2.84379 2.85897 2.89439 2.90572 2.91121 2.94794 3.02669 3.10329 3.10540 3.18061 3.19281 3.28668 3.32209 3.36482 3.37232 3.43007 3.48322 3.49005 3.49517 3.62704 3.67987 3.73288 3.80335 3.91964 3.97410 4.00623 4.05472 4.08526 4.14641 4.15422 4.20359 4.23786 4.58689 4.92154 5.20565 5.49597 23.61509 23.83414 24.05397 24.06513 24.11089 24.20003 24.23430 24.31249 24.32812 35.70053 35.73370 -0.4260 -1.6720 -0.2798 1.7479 -54.6435 -58.4483 -68.1569 -1.9036 -0.3352 -0.3548 5.7727 1.9679 -7.7406 -1.9036 -0.3352 -0.3548 11.9562 -4.9827 0.6911 -1.8170 1.7551 0.0770 3.6557 1.4362 -1.3503 2.5857 -1716.6165 -426.7193 -77.6131 12.9272 0.9098 -3.2086 -1.5841 0.8937 0.4498 -359.2262 -370.2368 -96.8805 2.2536 -2.0638 3.2479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;16;12;19;7;8;9;10;11;15;17;18/rA:19nC0C0C0C0C0C0H0H0H0H0H0N0C0C0H0C0H0H0N0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.4668,1.2166,-.1046;-1.0796,1.1913,-.1014;-.4152,-.0303,.0032;-1.1413,-1.2163,.1094;-2.5294,-1.1755,.0966;-3.1997,.0376,-.0106;-2.9788,2.1697,-.1861;-.4919,2.097,-.1743;-.6311,-2.1662,.2189;-3.0878,-2.1018,.181;-4.2838,.0641,-.0164;.9995,-.0526,.0012;1.8248,-1.1262,-.1631;3.112,-.6527,-.0975;1.4403,-2.1187,-.3311;2.9662,.7314,.1082;4.0207,-1.2249,-.1918;3.7358,1.4817,.2195;1.6934,1.0988,.1669; 0.000000 1.387406 0.000000 2.403242 1.394551 0.000000 2.778872 2.417634 1.394665 0.000000 2.401400 2.782602 2.406257 1.388798 0.000000 1.391399 2.415354 2.785384 2.413314 1.390167 0.000000 1.084970 2.138069 3.383499 3.863827 3.387089 2.150645 0.000000 2.163355 1.082115 2.136058 3.388236 3.864449 3.405861 2.488005 0.000000 3.862384 3.402461 2.157604 1.083753 2.144741 3.392248 4.947315 4.283552 0.000000 3.388069 3.867403 3.386035 2.139631 1.084838 2.150909 4.288620 4.949174 2.457775 0.000000 2.153450 3.397672 3.869765 3.395687 2.151105 1.084382 2.482964 4.305294 4.286205 2.482049 0.000000 3.692868 2.424989 1.414849 2.438995 3.704453 4.200179 4.560770 2.622169 2.678351 4.575690 5.284555 0.000000 4.889747 3.716180 2.499192 2.979880 4.362180 5.159759 5.825604 3.969350 2.694259 5.020271 6.225141 1.364043 0.000000 5.883600 4.579254 3.583042 4.295383 5.668850 6.349896 6.713495 4.533669 4.049884 6.372905 7.430804 2.198256 1.373087 0.000000 5.142085 4.166410 2.813535 2.769951 4.102536 5.126607 6.159540 4.640053 2.143697 4.556916 6.134195 2.138598 1.077623 2.235742 0.000000 5.458776 4.077278 3.467707 4.545850 5.817037 6.205949 6.123609 3.728687 4.620497 6.684496 7.281658 2.119920 2.197030 1.406802 3.262612 0.000000 6.932205 5.644368 4.598004 5.170689 6.556574 7.332147 7.779179 5.603400 4.763793 7.171981 8.405676 3.246364 2.198284 1.077985 2.734374 2.242491 0.000000 6.216685 4.834806 4.423040 5.574639 6.806461 7.087944 6.761921 4.290323 5.690047 7.707334 8.147253 3.144659 3.255613 2.246079 4.305266 1.080525 2.752375 0.000000 4.170682 2.787483 2.397440 3.660360 4.796787 5.009963 4.806320 2.426551 4.008277 5.753529 6.068778 1.354511 2.253152 2.269345 3.265686 1.326109 3.308234 2.078643 0.000000 3.5772072 0.7301197 0.6090169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 19 MxSgA2= 19. 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= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 19 MxSgA2= 19. 1 -1.67589731e-01 -6.57796897e-01 -1.10064530e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 1 1 1 1 1 7 6 6 1 6 1 1 7 0.000008624 0.000023946 0.000000102 -0.000005531 -0.000027232 -0.000001480 0.000080753 0.000012810 -0.000018149 -0.000045046 -0.000004062 0.000014131 0.000007448 -0.000027024 -0.000001385 -0.000002996 -0.000000767 -0.000002484 -0.000000253 0.000006402 -0.000001487 0.000016270 0.000023643 -0.000001696 0.000004872 -0.000009668 0.000003173 -0.000008292 -0.000004970 0.000001554 -0.000016799 -0.000001313 0.000001260 -0.000006637 -0.000036744 -0.000049654 -0.000093761 0.000024394 0.000053216 0.000047492 -0.000043475 -0.000045464 0.000022478 -0.000029169 -0.000003287 -0.000053940 0.000048897 0.000039482 0.000003810 -0.000007813 -0.000010456 0.000021720 0.000017179 -0.000000612 0.000019788 0.000034965 0.000023236 0.000093761 0.000028558 (Enter /opt/software/gaussian/g16/l716.exe) Closed 1 1 1 -457.302839112948 -457.302839145572 -0.000000032624 -457.302839145636 -0.000000000064 -457.302839145699 -0.000000000062 -457.302839145728 -0.000000000029 -457.302839146 5 4.555321610975e+02 -2.159166292052e+03 6.980675974219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737273423 LenY= 10737206933 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 /opt/software/gaussian/g16/l716.exe) PT1278.100S Wed Nov 1 17:15:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H H N C C H C H H N -0.102667 -0.114164 0.263508 -0.144297 -0.110085 -0.108573 0.112807 0.144062 0.115357 0.109612 0.109105 -0.280747 0.138309 -0.351500 0.123583 0.132864 0.113273 0.110647 -0.261092 -0.00000 -10.06487 -10.06315 -10.06075 -10.05739 -10.05678 -10.05002 -1.02312 -0.84765 -0.79806 -0.75803 -0.72354 -0.70536 -0.60473 -0.59516 -0.55387 -0.53826 -0.51690 -0.46806 -0.43650 -0.43102 -0.42379 -0.39850 -0.39673 -0.39423 -0.36594 -0.34829 -0.33541 -0.32156 -0.27487 -0.26129 -0.24436 -0.23372 -0.21099 -0.05500 -0.03959 0.00749 0.03534 0.04205 0.06342 0.07954 0.09190 0.10506 0.11125 0.12427 0.13485 0.14816 0.17304 0.17452 0.19527 0.24391 0.24733 0.25632 0.26560 0.27838 0.29217 0.32548 0.34554 0.35878 0.36171 0.36709 0.36811 0.39026 0.39176 0.39721 0.41114 0.42252 0.43003 0.43606 0.43678 0.46391 0.46428 0.49740 0.50517 0.51514 0.53559 0.54651 0.55738 0.56777 0.58171 0.58948 0.59430 0.60511 0.61699 0.62707 0.64886 0.66144 0.67098 0.68487 0.70653 0.72193 0.72926 0.74339 0.74711 0.77542 0.78691 0.79379 0.81434 0.83661 0.84491 0.88580 0.90690 0.91144 0.92877 0.98544 0.99596 1.00909 1.02978 1.04209 1.05222 1.06231 1.08615 1.09875 1.10903 1.12840 1.19809 1.22679 1.23703 1.26721 1.29330 1.30790 1.34530 1.40540 1.42462 1.44340 1.46422 1.49253 1.50420 1.53068 1.53869 1.54143 1.54304 1.57104 1.59077 1.60034 1.61506 1.64827 1.66919 1.68337 1.71594 1.73650 1.74767 1.77873 1.78165 1.79387 1.80421 1.82544 1.85048 1.90648 1.91231 1.92874 1.93023 1.93343 1.95341 1.95660 1.99220 2.00632 2.02417 2.03833 2.06534 2.07704 2.10650 2.14995 2.16794 2.19828 2.21846 2.23048 2.29308 2.31304 2.35378 2.35661 2.37341 2.41311 2.45052 2.46088 2.49942 2.55110 2.60274 2.61688 2.62706 2.65160 2.66007 2.66628 2.66908 2.67670 2.68723 2.69323 2.70634 2.72416 2.73411 2.75613 2.76142 2.77773 2.78557 2.81955 2.84364 2.85916 2.89437 2.90593 2.91127 2.94787 3.02679 3.10318 3.10534 3.18057 3.19253 3.28641 3.32201 3.36488 3.37229 3.42984 3.48310 3.48997 3.49499 3.62690 3.67925 3.73203 3.80401 3.91961 3.97396 4.00654 4.05466 4.08513 4.14629 4.15400 4.20311 4.23783 4.58679 4.92141 5.20552 5.49582 23.61503 23.83410 24.05397 24.06503 24.11066 24.19991 24.23421 24.31227 24.32794 35.70061 35.73357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H H N C C H C H H N -0.102632 -0.113969 0.263088 -0.144286 -0.109986 -0.108598 0.112817 0.143938 0.115436 0.109642 0.109122 -0.280424 0.138220 -0.351574 0.123634 0.132758 0.113275 0.110647 -0.261109 -0.00000 -1.68494666e-01 -6.57360724e-01 -1.13468636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4283 -1.6708 -0.2884 1.7488 -54.6447 -58.4539 -68.1516 -1.9017 -0.3452 -0.3634 5.7721 1.9628 -7.7349 -1.9017 -0.3452 -0.3634 11.9298 -4.9486 0.6177 -1.8259 1.7605 0.0526 3.6616 1.4237 -1.4161 2.6568 -1716.5423 -426.5469 -77.9193 12.9287 0.8437 -3.1943 -1.6713 0.8019 0.4097 -359.2247 -370.1988 -96.8347 2.3251 -2.1551 3.2273 0 -457.3028391 6.037E-9 2.722E-7 4.2913916,1.4592938,-5.7506854,-1.4138671,-0.256614,-0.2701558 C01 [X(C9H8N2)] -0.1684947 -0.6573607 -0.1134686 0.000000251 0.000000277 -0.000000284 0.000000079 0.000000183 -0.000000165 -0.000000093 0.000000173 -0.000000040 -0.000000072 0.000000122 -0.000000053 -0.000000253 0.000000389 -0.000000198 0.000000016 0.000000558 -0.000000324 0.000000362 0.000000282 -0.000000378 0.000000262 -0.000000050 -0.000000128 -0.000000285 0.000000006 0.000000060 -0.000000319 0.000000328 -0.000000199 0.000000064 0.000000535 -0.000000421 0.000000035 -0.000000130 0.000000125 -0.000000087 -0.000000304 0.000000223 -0.000000029 -0.000000469 0.000000354 -0.000000239 -0.000000246 0.000000232 0.000000054 -0.000000381 0.000000272 -0.000000104 -0.000000578 0.000000461 0.000000188 -0.000000508 0.000000319 0.000000167 -0.000000187 0.000000143 136.1097 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;16;12;19;7;8;9;10;11;15;17;18/rA:19nC0C0C0C0C0C0H0H0H0H0H0N0C0C0H0C0H0H0N0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.4668,1.2166,-.1046;-1.0796,1.1913,-.1014;-.4152,-.0303,.0032;-1.1413,-1.2163,.1094;-2.5294,-1.1755,.0966;-3.1997,.0376,-.0106;-2.9788,2.1697,-.1861;-.4919,2.097,-.1743;-.6311,-2.1662,.2189;-3.0878,-2.1018,.181;-4.2838,.0641,-.0164;.9995,-.0526,.0012;1.8248,-1.1262,-.1631;3.112,-.6527,-.0975;1.4403,-2.1187,-.3311;2.9662,.7314,.1082;4.0207,-1.2249,-.1918;3.7358,1.4817,.2195;1.6934,1.0988,.1669; Gaussian 16 GINC-DEV1 QSB14101 1-phenylpyrazole ES64L-G16RevC.01 RM06L GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;16;12;19;7;8;9;10;11;15;17;18/rA:19nC0C0C0C0C0C0H0H0H0H0H0N0C0C0H0C0H0H0N0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.4668,1.2166,-.1046;-1.0796,1.1913,-.1014;-.4152,-.0303,.0032;-1.1413,-1.2163,.1094;-2.5294,-1.1755,.0966;-3.1997,.0376,-.0106;-2.9788,2.1697,-.1861;-.4919,2.097,-.1743;-.6311,-2.1662,.2189;-3.0878,-2.1018,.181;-4.2838,.0641,-.0164;.9995,-.0526,.0012;1.8248,-1.1262,-.1631;3.112,-.6527,-.0975;1.4403,-2.1187,-.3311;2.9662,.7314,.1082;4.0207,-1.2249,-.1918;3.7358,1.4817,.2195;1.6934,1.0988,.1669; 1-phenylpyrazole 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 19 12 12 12 12 12 12 1 1 1 1 1 14 12 12 1 12 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 0 0 0 1 1 1 1 1 2 0 0 1 0 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "1PhPz_optbbt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 14 14 16 16 2 6 7 3 8 4 12 5 9 6 10 11 13 19 14 15 16 17 18 19 1.3874 1.3914 1.085 1.3946 1.0821 1.3947 1.4148 1.3888 1.0838 1.3902 1.0848 1.0844 1.364 1.3545 1.3731 1.0776 1.4068 1.078 1.0805 1.3261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 14 13 13 16 14 14 18 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 19 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 19 19 14 15 15 16 17 17 18 19 19 16 120.733 119.2117 120.0548 119.507 121.8441 118.6485 120.173 119.347 120.48 119.6474 120.5304 119.8137 120.5515 119.2512 120.1947 119.3844 120.366 120.249 128.1357 119.9101 111.9519 106.8585 121.8584 131.2674 104.4262 127.0839 128.4884 128.6373 112.2413 119.1211 104.5217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 19 19 3 13 12 12 15 15 13 13 17 17 14 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 19 19 14 14 14 14 16 16 16 16 19 19 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 19 13 19 6 10 6 10 1 11 1 11 14 15 14 15 16 16 16 17 16 17 18 19 18 19 12 12 -0.2793 179.9634 179.9928 0.2354 0.4311 -179.8315 -179.8433 -0.1059 -0.2684 179.7718 179.4967 -0.4631 0.6582 -178.2776 -179.3825 1.6817 -166.2706 13.1422 13.7697 -166.8174 -0.5062 -179.9167 178.4372 -0.9732 -0.0347 -179.7724 179.3702 -0.3675 179.6315 0.922 0.1802 -178.5293 -179.6838 -0.1817 -0.0992 -179.6851 178.4425 -1.1434 179.812 -0.0103 -0.6101 179.5676 0.1148 -179.7263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00940 0.01163 0.01565 0.01610 0.01697 0.01846 0.02231 0.02291 0.02369 0.02588 0.02651 0.02763 0.02868 0.05043 0.05890 0.09240 0.10146 0.10731 0.11029 0.11222 0.11499 0.12117 0.12449 0.17872 0.19060 0.19282 0.20136 0.21533 0.26529 0.28480 0.31597 0.34152 0.35521 0.35549 0.35852 0.36075 0.36320 0.36802 0.37247 0.38075 0.38996 0.39987 0.42460 0.42820 0.46537 0.48071 0.48235 0.49254 0.52301 0.57079 Angle between quadratic step and forces= 82.34 degrees. 1 2 0.00000376 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A30 A31 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 D42 D43 D44 2.62182 2.62936 2.05030 2.63532 2.04490 2.63553 2.67368 2.62445 2.04800 2.62703 2.05005 2.04918 2.57767 2.55966 2.59476 2.03641 2.65847 2.03710 2.04190 2.50598 2.10719 2.08064 2.09535 2.08579 2.12658 2.07081 2.09741 2.08300 2.10277 2.08824 2.10365 2.09114 2.10402 2.08133 2.09779 2.08365 2.10078 2.09874 2.23639 2.09283 1.95393 1.86503 2.12683 2.29105 1.82258 2.21803 2.24255 2.24514 1.95898 2.07906 1.82425 -0.00488 3.14095 3.14147 0.00411 0.00752 -3.13865 -3.13886 -0.00185 -0.00468 3.13761 3.13281 -0.00808 0.01149 -3.11153 -3.13082 0.02935 -2.90197 0.22938 0.24033 -2.91151 -0.00884 -3.14014 3.11432 -0.01699 -0.00061 -3.13762 3.13060 -0.00641 3.13516 0.01609 0.00314 -3.11592 -3.13607 -0.00317 -0.00173 -3.13610 3.11441 -0.01996 3.13831 -0.00018 -0.01065 3.13405 0.00200 -3.13682 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 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 2.62182 2.62936 2.05030 2.63532 2.04490 2.63553 2.67368 2.62445 2.04800 2.62703 2.05005 2.04918 2.57767 2.55965 2.59476 2.03641 2.65847 2.03710 2.04190 2.50598 2.10719 2.08064 2.09535 2.08579 2.12658 2.07081 2.09741 2.08300 2.10277 2.08824 2.10365 2.09114 2.10402 2.08133 2.09779 2.08365 2.10078 2.09874 2.23639 2.09283 1.95393 1.86503 2.12683 2.29105 1.82258 2.21803 2.24255 2.24514 1.95898 2.07906 1.82425 -0.00488 3.14095 3.14147 0.00411 0.00752 -3.13865 -3.13886 -0.00185 -0.00469 3.13761 3.13281 -0.00808 0.01149 -3.11153 -3.13082 0.02935 -2.90196 0.22938 0.24033 -2.91151 -0.00884 -3.14014 3.11432 -0.01699 -0.00061 -3.13762 3.13060 -0.00641 3.13516 0.01609 0.00314 -3.11592 -3.13607 -0.00317 -0.00173 -3.13610 3.11441 -0.01996 3.13831 -0.00018 -0.01065 3.13405 0.00200 -3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.907992e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 14 14 16 16 2 6 7 3 8 4 12 5 9 6 10 11 13 19 14 15 16 17 18 19 1.3874 1.3914 1.085 1.3946 1.0821 1.3947 1.4148 1.3888 1.0838 1.3902 1.0848 1.0844 1.364 1.3545 1.3731 1.0776 1.4068 1.078 1.0805 1.3261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 14 13 13 16 14 14 18 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 19 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 19 19 14 15 15 16 17 17 18 19 19 16 120.733 119.2117 120.0548 119.507 121.8441 118.6485 120.173 119.347 120.48 119.6474 120.5304 119.8137 120.5515 119.2512 120.1947 119.3844 120.366 120.249 128.1357 119.9101 111.9519 106.8585 121.8584 131.2674 104.4262 127.0839 128.4884 128.6373 112.2413 119.1211 104.5217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D41 D42 D43 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 19 19 3 13 12 12 15 15 13 13 17 17 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 19 19 14 14 14 14 16 16 16 16 19 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 19 13 19 6 10 6 10 1 11 1 11 14 15 14 15 16 16 16 17 16 17 18 19 18 19 12 -0.2793 179.9634 179.9928 0.2354 0.4311 -179.8315 -179.8433 -0.1059 -0.2684 179.7718 179.4967 -0.4631 0.6582 -178.2776 -179.3825 1.6817 -166.2706 13.1422 13.7697 -166.8174 -0.5062 -179.9167 178.4372 -0.9732 -0.0347 -179.7724 179.3702 -0.3675 179.6315 0.922 0.1802 -178.5293 -179.6838 -0.1817 -0.0992 -179.6851 178.4425 -1.1434 179.812 -0.0103 -0.6101 179.5676 0.1148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.387406 0.000000 2.403242 1.394551 0.000000 2.778872 2.417634 1.394665 0.000000 2.401400 2.782602 2.406257 1.388798 0.000000 1.391399 2.415354 2.785384 2.413314 1.390167 0.000000 1.084970 2.138069 3.383499 3.863827 3.387089 2.150645 0.000000 2.163355 1.082115 2.136058 3.388236 3.864449 3.405861 2.488005 0.000000 3.862384 3.402461 2.157604 1.083753 2.144741 3.392248 4.947315 4.283552 0.000000 3.388069 3.867403 3.386035 2.139631 1.084838 2.150909 4.288620 4.949174 2.457775 0.000000 2.153450 3.397672 3.869765 3.395687 2.151105 1.084382 2.482964 4.305294 4.286205 2.482049 0.000000 3.692868 2.424989 1.414849 2.438995 3.704453 4.200179 4.560770 2.622169 2.678351 4.575690 5.284555 0.000000 4.889747 3.716180 2.499192 2.979880 4.362180 5.159759 5.825604 3.969350 2.694259 5.020271 6.225141 1.364043 0.000000 5.883600 4.579254 3.583042 4.295383 5.668850 6.349896 6.713495 4.533669 4.049884 6.372905 7.430804 2.198256 1.373087 0.000000 5.142085 4.166410 2.813535 2.769951 4.102536 5.126607 6.159540 4.640053 2.143697 4.556916 6.134195 2.138598 1.077623 2.235742 0.000000 5.458776 4.077278 3.467707 4.545850 5.817037 6.205949 6.123609 3.728687 4.620497 6.684496 7.281658 2.119920 2.197030 1.406802 3.262612 0.000000 6.932205 5.644368 4.598004 5.170689 6.556574 7.332147 7.779179 5.603400 4.763793 7.171981 8.405676 3.246364 2.198284 1.077985 2.734374 2.242491 0.000000 6.216685 4.834806 4.423040 5.574639 6.806461 7.087944 6.761921 4.290323 5.690047 7.707334 8.147253 3.144659 3.255613 2.246079 4.305266 1.080525 2.752375 0.000000 4.170682 2.787483 2.397440 3.660360 4.796787 5.009963 4.806320 2.426551 4.008277 5.753529 6.068778 1.354511 2.253152 2.269345 3.265686 1.326109 3.308234 2.078643 0.000000 3.5772072 0.7301197 0.6090169 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= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -457.302839145732 -457.302839146 1 4.555321571602e+02 -2.159166296367e+03 6.980676056742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737273423 LenY= 10737206933 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 8512 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=505011862. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.32D-14 1.67D-09 XBig12= 3.28D+02 1.43D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.32D-14 1.67D-09 XBig12= 6.32D+01 2.20D+00. 57 vectors produced by pass 2 Test12= 1.32D-14 1.67D-09 XBig12= 6.86D-01 9.61D-02. 57 vectors produced by pass 3 Test12= 1.32D-14 1.67D-09 XBig12= 6.21D-03 7.41D-03. 57 vectors produced by pass 4 Test12= 1.32D-14 1.67D-09 XBig12= 1.90D-05 3.87D-04. 56 vectors produced by pass 5 Test12= 1.32D-14 1.67D-09 XBig12= 4.95D-08 2.27D-05. 15 vectors produced by pass 6 Test12= 1.32D-14 1.67D-09 XBig12= 5.91D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 1.67D-09 XBig12= 6.63D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.444 -0.239 109.122 0.123 -0.234 47.188 300.652 0.419 230.673 0.331 0.150 79.913 (Enter /opt/software/gaussian/g16/l716.exe) PT5710.300S Wed Nov 1 17:18:07 2023 -10.06487 -10.06315 -10.06075 -10.05739 -10.05678 -10.05002 -1.02312 -0.84765 -0.79806 -0.75803 -0.72354 -0.70536 -0.60473 -0.59516 -0.55387 -0.53826 -0.51690 -0.46806 -0.43650 -0.43102 -0.42379 -0.39850 -0.39673 -0.39423 -0.36594 -0.34829 -0.33541 -0.32156 -0.27487 -0.26129 -0.24436 -0.23372 -0.21099 -0.05500 -0.03959 0.00749 0.03534 0.04205 0.06342 0.07954 0.09190 0.10506 0.11125 0.12427 0.13485 0.14816 0.17304 0.17452 0.19527 0.24391 0.24733 0.25632 0.26560 0.27838 0.29217 0.32548 0.34554 0.35878 0.36171 0.36710 0.36811 0.39026 0.39176 0.39721 0.41114 0.42252 0.43003 0.43606 0.43678 0.46391 0.46428 0.49740 0.50517 0.51514 0.53559 0.54651 0.55738 0.56777 0.58171 0.58948 0.59430 0.60511 0.61699 0.62707 0.64886 0.66144 0.67098 0.68487 0.70653 0.72193 0.72926 0.74339 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