Gaussian 09 GINC-KIMIK2167 EGARCIAP opt freq EM64L-G09RevD.01 16-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 19 19 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 132.0764 1 1 AuxInfo=1/0/N:1;9;10;11;12;14;2;18;3;6;4;5;7;8;13;15;16;17;19/rA:19nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.2317,1.2348,-.7951;-.8669,2.3619,-.3106;.1443,2.1703,.7771;1.0636,1.7113,.447;.2901,3.0754,1.0953;2.1948,1.0701,-.0025;3.0855,1.2912,.2945;2.1351,.114,-.1343;-.7332,-.1022,-.3747;-.9317,-.5745,.9225;-.0632,-.9141,-1.2937;-.4333,-1.8365,1.2455;-1.4644,.0106,1.6639;.4073,-2.152,-.8562;.1012,-.5993,-2.3193;-.576,-2.2404,2.2436;.9396,-2.8076,-1.5398;.2367,-2.6071,.3874;-1.9608,1.3039,-1.5751; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5205.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 16 1 1 16 1 1 12 12 12 12 1 12 1 1 1 14 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 0 2 0 1 1 0 1 1 0 0 0 0 1 0 1 1 1 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/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 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 2 9 19 3 4 5 6 7 8 10 11 12 13 14 15 16 18 17 18 1.2799 1.4875 1.07 1.4974 1.0793 0.9704 1.3758 0.9646 0.967 1.3947 1.3975 1.3947 1.0844 1.3946 1.0853 1.0862 1.3339 1.0865 1.3352 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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 17 12 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 18 9 19 19 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 18 18 17 18 18 14 126.0868 114.4112 119.5015 110.7782 114.0462 102.7317 111.649 123.4932 117.0395 108.9995 121.3051 119.8008 118.8911 118.0983 121.5384 120.3611 118.1065 121.7027 120.1885 120.1576 123.5891 116.2522 120.2325 123.4792 116.2873 117.805 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 A27 A28 3 3 4 4 6 6 9 9 -1 -2 176.8754 estimate D2E/DX2|estimate D2E/DX2 179.9247 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 9 19 2 2 19 19 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 16 11 17 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 14 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 18 16 18 17 18 17 18 14 14 12 12 -0.6446 179.6146 62.452 -118.1857 -117.8193 61.543 62.6651 -176.339 141.9077 -77.1581 25.5274 166.4616 -179.8449 0.6899 0.7872 -178.678 179.0215 -0.4379 -1.6008 178.9398 -179.5035 0.9022 -0.0317 -179.626 -179.5346 0.8566 -0.0668 -179.6755 -1.6722 178.7189 0.765 -178.8579 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 3.00e-01 1.00e-07 1.00e-06 89 114 0.10000e-02 0.10000e-05 F 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 9.00D-06 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Berny optimization. local minimum Step number 23 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00376 0.00434 0.01495 0.01866 0.01947 0.02141 0.02184 0.02197 0.02274 0.02310 0.02395 0.02551 0.03175 0.04220 0.05267 0.06914 0.09333 0.11988 0.13886 0.14303 0.15728 0.15996 0.16008 0.16021 0.16102 0.20372 0.22031 0.22980 0.23807 0.24170 0.26337 0.30354 0.32684 0.34631 0.35225 0.35273 0.35417 0.35623 0.38459 0.42399 0.44645 0.46457 0.46995 0.53352 0.54057 0.54491 0.56297 0.57563 0.62342 0.83833 -1.53760236e-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 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 2.40926 2.78483 2.06176 2.82042 2.05089 1.83439 2.56679 1.82275 1.82479 2.64581 2.63852 2.63196 2.04746 2.63535 2.05084 2.05303 2.52401 2.05191 2.51961 2.30727 1.91013 2.06494 1.93481 1.96778 1.80304 1.95953 2.18156 2.07312 1.91023 2.15509 2.05535 2.07254 2.05870 2.12812 2.09565 2.06526 2.12046 2.09741 2.09764 2.15840 2.02715 2.09976 2.15262 2.03079 2.05768 3.04714 3.15478 -0.01553 -3.11087 0.70479 -2.45857 -2.48634 0.63348 1.11935 -3.04446 1.87804 -1.80064 -0.16821 2.43629 -3.13912 0.04278 0.02444 -3.07684 3.11688 -0.01343 -0.04542 3.10745 -3.12221 0.01818 -0.02014 3.12024 -3.12076 0.02699 0.00971 -3.12573 -0.03761 3.10282 0.01432 -3.12134 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00013 0.00001 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00004 0.00004 0.00021 0.00019 0.00021 0.00019 -0.00004 -0.00001 0.00001 -0.00030 -0.00001 -0.00032 -0.00003 -0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00000 0.00011 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00000 0.00000 0.00010 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00001 -0.00004 -0.00008 -0.00005 -0.00008 0.00008 0.00005 -0.00040 -0.00021 -0.00039 -0.00020 -0.00005 -0.00006 -0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00003 -0.00004 0.00005 -0.00006 0.00003 0.00001 0.00008 -0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00006 -0.00012 -0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00000 0.00005 0.00005 0.00017 0.00012 0.00016 0.00011 0.00003 0.00004 -0.00039 -0.00051 -0.00040 -0.00052 -0.00007 -0.00011 -0.00002 -0.00006 0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00007 -0.00002 0.00006 -0.00004 0.00003 -0.00001 0.00006 -0.00004 0.00003 2.40926 2.78482 2.06175 2.82047 2.05086 1.83439 2.56685 1.82275 1.82478 2.64582 2.63851 2.63196 2.04746 2.63534 2.05084 2.05303 2.52401 2.05191 2.51960 2.30724 1.91013 2.06497 1.93480 1.96774 1.80305 1.95956 2.18162 2.07300 1.91022 2.15503 2.05540 2.07255 2.05870 2.12811 2.09568 2.06525 2.12046 2.09742 2.09764 2.15840 2.02715 2.09976 2.15262 2.03078 2.05769 3.04702 3.15477 -0.01548 -3.11082 0.70496 -2.45845 -2.48618 0.63359 1.11938 -3.04442 1.87764 -1.80115 -0.16862 2.43577 -3.13919 0.04267 0.02443 -3.07690 3.11691 -0.01338 -0.04545 3.10745 -3.12224 0.01821 -0.02014 3.12032 -3.12077 0.02705 0.00967 -3.12570 -0.03762 3.10288 0.01428 -3.12132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001307 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.190836e-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 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 2 9 19 3 4 5 6 7 8 10 11 12 13 14 15 16 18 17 18 1.2749 1.4737 1.091 1.4925 1.0853 0.9707 1.3583 0.9646 0.9656 1.4001 1.3962 1.3928 1.0835 1.3946 1.0853 1.0864 1.3356 1.0858 1.3333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 17 12 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 18 9 19 19 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 18 18 17 18 18 14 132.1968 109.4422 118.3124 110.8567 112.7457 103.3066 112.2728 124.9944 118.7809 109.448 123.4776 117.763 118.748 117.9551 121.9325 120.0721 118.3306 121.4934 120.1729 120.1857 123.6674 116.1469 120.3074 123.3362 116.3556 117.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 3 4 6 9 -1 174.5883 -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 9 19 2 2 19 19 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 16 11 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 18 16 18 17 18 17 18 14 14 12 -0.8895 -178.2398 40.3814 -140.8657 -142.4569 36.296 64.1341 -174.4347 107.6036 -103.1691 -9.638 139.5893 -179.8581 2.4511 1.4005 -176.2902 178.584 -0.7698 -2.6025 178.0438 -178.8893 1.0415 -1.1539 178.7769 -178.8061 1.5463 0.5564 -179.0912 -2.1551 177.7783 0.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0106545919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0764 AuxInfo=1/0/N:1;9;10;11;12;14;2;18;3;6;4;5;7;8;13;15;16;17;19/rA:19nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.2317,1.2348,-.7951;-.8669,2.3619,-.3106;.1443,2.1703,.7771;1.0636,1.7113,.447;.2901,3.0754,1.0953;2.1948,1.0701,-.0025;3.0855,1.2912,.2945;2.1351,.114,-.1343;-.7332,-.1022,-.3747;-.9317,-.5745,.9225;-.0632,-.9141,-1.2938;-.4333,-1.8365,1.2455;-1.4644,.0107,1.6639;.4073,-2.152,-.8562;.1012,-.5993,-2.3193;-.576,-2.2404,2.2436;.9396,-2.8076,-1.5398;.2367,-2.6071,.3874;-1.9609,1.3039,-1.5751; 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0.000000 1.274926 0.000000 2.282092 1.492504 0.000000 2.641749 2.158231 1.085282 0.000000 3.043067 1.958767 0.970716 1.708425 0.000000 3.465868 3.291346 2.440827 1.358287 2.987590 0.000000 4.297391 3.987669 3.121915 2.068342 3.445878 0.964557 0.000000 3.778656 3.863304 3.004874 2.010067 3.675720 0.965635 1.575769 0.000000 1.473668 2.514171 2.812566 2.818398 3.760019 3.254071 4.188800 3.169597 0.000000 2.531453 3.193723 2.888794 2.913209 3.803393 3.359661 4.314335 3.045943 1.400105 0.000000 2.457259 3.621015 4.050340 3.825637 4.992865 3.845607 4.680378 3.604552 1.396245 2.406290 0.000000 3.776538 4.540627 4.142215 3.942420 5.046342 3.991244 4.869316 3.358381 2.393402 1.392772 2.724715 0.000000 2.803589 3.084132 2.511760 2.811445 3.277305 3.562508 4.475316 3.395850 2.176902 1.083468 3.403678 2.150821 0.000000 3.733643 4.835888 4.977261 4.615005 5.945552 4.372675 5.162745 3.831003 2.396329 2.732008 1.394566 2.286508 3.813796 0.000000 2.676596 3.830044 4.547946 4.336666 5.422684 4.335388 5.069647 4.247668 2.170357 3.403721 1.085256 3.808864 4.325980 2.154985 0.000000 4.676809 5.297798 4.687004 4.517067 5.502943 4.567139 5.382319 3.872602 3.386699 2.154467 3.810309 1.086415 2.482014 3.252892 4.893720 0.000000 4.611239 5.743530 5.965361 5.536479 6.925519 5.144614 5.839381 4.581870 3.388151 3.817380 2.156881 3.254476 4.898514 1.085826 2.487994 4.114089 0.000000 4.264788 5.223847 5.035642 4.683406 5.986339 4.454310 5.261628 3.740458 2.792442 2.405475 2.401295 1.335648 3.370551 1.333318 3.369670 2.059891 2.059657 0.000000 1.091036 1.934371 3.252492 3.637447 3.882481 4.387446 5.154582 4.723976 2.210694 3.420792 2.741122 4.559596 3.760548 4.107479 2.570503 5.511686 4.828590 4.858147 0.000000 2.0888427 0.9082667 0.8152545 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 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. NBasis= 235 RedAO= T EigKep= 7.73D-06 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 19 MxSgA2= 19. 1 1.22241803e+00 2.19455008e+00 1.94223444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 8 1 1 8 1 1 6 6 6 6 1 6 1 1 1 7 1 0.020921484 -0.002635153 0.023201543 -0.005684569 -0.003192301 -0.005684827 -0.004798301 0.000233448 -0.003560506 0.002736192 -0.002168174 -0.001061628 -0.000190397 0.000981489 0.000171992 -0.001254057 0.000730085 0.000524184 0.000203511 0.000129821 0.000022338 0.000024224 -0.000075065 -0.000044696 -0.002526771 -0.001009070 -0.002573677 -0.000252894 0.000519595 0.000576974 -0.000308339 0.000497429 -0.001100501 0.000291736 0.000136510 0.000127573 -0.000232529 -0.000180383 0.000002560 0.000208037 -0.000123924 0.000155253 -0.000563699 0.000005951 -0.000262431 -0.000044971 -0.000076182 -0.000091192 0.000030747 0.000075554 0.000097926 -0.000125975 0.000140031 -0.000032802 -0.008433429 0.006010338 -0.010468081 0.023201543 0.004856092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.534234470669 -493.534235424284 -0.000000953615 -493.534235487984 -0.000000063700 -493.534235506405 -0.000000018420 -493.534235508237 -0.000000001832 -493.534235508387 -0.000000000151 -493.534235508425 -0.000000000037 -493.534235508399 0.000000000025 -493.534235508 8 4.891155285567e+02 -2.183441098393e+03 6.779904527615e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=775741133. IVT= 188493 IEndB= 188493 NGot= 2952790016 MDV= 2183620894 LenX= 2183620894 LenY= 2183565228 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. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT10275.600S 2024-12-16T16:54:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N O H H O H H C C C C H C H H H N H -0.391396 -0.055171 -0.379112 0.550380 0.467955 -0.726152 0.448974 0.424244 -0.153172 0.157474 0.273119 -0.256732 0.197874 -0.307848 0.201017 0.195973 0.198193 -0.102978 0.257357 1.00000 -10.50308 -10.48606 -10.48454 -10.47440 -10.47286 -1.43340 -1.35844 -1.20603 -1.19421 -1.07850 -1.01747 -0.94009 -0.91438 -0.88348 -0.87488 -0.86504 -0.80698 -0.76663 -0.74420 -0.72090 -0.71590 -0.70761 -0.67752 -0.66538 -0.65379 -0.64331 -0.61038 -0.59549 -0.58187 -0.51865 -0.49357 -0.48229 -0.16420 -0.11047 -0.09935 -0.07952 -0.07473 -0.04571 -0.04023 -0.03412 -0.01597 -0.00814 -0.00145 0.00648 0.00883 0.01481 0.02687 0.03765 0.04220 0.04797 0.05536 0.06554 0.06954 0.07958 0.08153 0.08882 0.09475 0.10174 0.10465 0.11073 0.11558 0.12426 0.12885 0.13933 0.14411 0.15314 0.15670 0.15998 0.16717 0.17231 0.18307 0.18593 0.18981 0.19505 0.20073 0.20614 0.21327 0.21481 0.22637 0.24073 0.24860 0.25211 0.25825 0.26168 0.28468 0.28638 0.29502 0.30534 0.32302 0.33844 0.36040 0.38550 0.50093 0.50898 0.59164 0.62951 0.63855 0.64638 0.65405 0.65753 0.66519 0.69098 0.70352 0.71704 0.72879 0.76115 0.80397 0.81291 0.84039 0.84919 0.86147 0.87804 0.89235 0.90792 0.91272 0.91578 0.93534 0.94398 0.96076 0.96912 0.99152 0.99916 1.01552 1.02851 1.04672 1.05772 1.06871 1.07957 1.09968 1.10762 1.12175 1.13781 1.15739 1.16470 1.17894 1.20351 1.22500 1.26060 1.28018 1.29555 1.30750 1.33540 1.35553 1.36951 1.38591 1.40856 1.41387 1.43227 1.44520 1.49934 1.51233 1.53425 1.58186 1.60740 1.64552 1.67421 1.73588 1.75066 1.79047 1.80244 1.82448 1.87333 1.90643 1.92239 1.94515 1.95120 1.99218 2.03273 2.05730 2.06475 2.07944 2.10332 2.12526 2.14056 2.19857 2.22472 2.24954 2.26171 2.28405 2.32428 2.33043 2.34957 2.37399 2.41017 2.41679 2.41810 2.44948 2.45910 2.47118 2.48138 2.50612 2.52005 2.53405 2.55081 2.60273 2.61722 2.62209 2.64632 2.65158 2.68367 2.70393 2.75665 2.77728 2.81040 2.86364 2.92316 2.92646 3.00780 3.09692 3.18491 3.19971 3.23571 3.29255 3.32042 3.34093 3.40130 3.43601 3.49174 3.61357 3.77454 4.01396 4.19728 4.26431 4.28305 4.32966 4.38942 4.44503 4.45937 4.50929 4.73827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N O H H O H H C C C C H C H H H N H -0.558304 -0.045943 -0.428650 0.561117 0.472078 -0.741616 0.452638 0.428863 0.169224 0.069559 0.252191 -0.259202 0.198922 -0.304620 0.198219 0.193781 0.195677 -0.097392 0.243457 1.00000 1.47195832e+00 2.40256846e+00 3.43761576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7413 6.1067 0.8738 7.2148 -39.5839 -41.9227 -44.0076 7.4871 5.0861 8.9877 2.2542 -0.0846 -2.1696 7.4871 5.0861 8.9877 66.0991 90.1401 4.0182 21.4103 33.7319 8.5802 -2.3054 3.4808 17.2775 8.7216 -175.5278 -1070.0426 -305.1330 60.2105 -5.1874 47.4343 109.3172 -29.5240 -17.8347 -220.5795 -109.8396 -194.2339 -4.4299 -13.2848 -10.5861 0 -493.5342355 8.487E-9 6.431E-6 1.6759407,-0.0629319,-1.6130088,5.5664696,3.7814154,6.6821149 C01 [X(C6H9N2O2)] 1.4811478 2.4401345 0.3806285 -0.000003669 -0.000006176 -0.000006931 -0.000001033 0.000000479 -0.000015907 0.000002824 0.000002264 -0.000000148 -0.000005851 -0.000000903 -0.000002432 -0.000005250 0.000003316 -0.000009978 0.000002840 0.000008107 -0.000001154 0.000001184 -0.000003478 0.000003265 -0.000006259 0.000002652 0.000008916 0.000007271 0.000000674 -0.000016445 -0.000004510 -0.000000914 0.000006294 0.000003005 -0.000007161 0.000008502 -0.000008673 0.000006560 0.000005552 -0.000003901 0.000008157 -0.000004253 0.000007388 -0.000001805 0.000008005 0.000009096 -0.000007279 0.000000897 -0.000005772 0.000008025 0.000006331 0.000004640 -0.000006256 0.000011403 -0.000001848 0.000000048 0.000006653 0.000008516 -0.000006310 -0.000008572 132.0764 AuxInfo=1/0/N:1;9;10;11;12;14;2;18;3;6;4;5;7;8;13;15;16;17;19/rA:19nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0485,1.1926,-.8975;-.8053,2.354,-.4312;.02,2.2664,.8093;1.0052,1.8485,.6292;.061,3.1866,1.1158;2.1786,1.2169,.3664;3.0427,1.6446,.3376;2.2839,.2977,.6428;-.6565,-.1557,-.4501;-.6318,-.5466,.8941;-.318,-1.0928,-1.4282;-.2395,-1.8503,1.1879;-.9413,.1197,1.6905;.0836,-2.3633,-1.0168;-.3524,-.8471,-2.4848;-.2245,-2.1974,2.2172;.3726,-3.1107,-1.7495;.1323,-2.7381,.2618;-1.6251,1.2847,-1.8191; Gaussian 09 GINC-KIMIK2167 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0764 AuxInfo=1/0/N:1;9;10;11;12;14;2;18;3;6;4;5;7;8;13;15;16;17;19/rA:19nC0N0O0H0H0O0H0H0C0C0C0C0H0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0485,1.1926,-.8975;-.8053,2.354,-.4312;.02,2.2664,.8093;1.0052,1.8485,.6292;.061,3.1866,1.1158;2.1786,1.2169,.3664;3.0427,1.6446,.3376;2.2839,.2977,.6428;-.6565,-.1557,-.4501;-.6318,-.5466,.8941;-.318,-1.0928,-1.4282;-.2395,-1.8503,1.1879;-.9413,.1197,1.6905;.0836,-2.3633,-1.0168;-.3524,-.8471,-2.4848;-.2245,-2.1974,2.2172;.3726,-3.1107,-1.7495;.1323,-2.7381,.2618;-1.6251,1.2847,-1.8191; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 16 1 1 16 1 1 12 12 12 12 1 12 1 1 1 14 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 0 2 0 1 1 0 1 1 0 0 0 0 1 0 1 1 1 2 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-5206.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 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 2 9 19 3 4 5 6 7 8 10 11 12 13 14 15 16 18 17 18 1.2749 1.4737 1.091 1.4925 1.0853 0.9707 1.3583 0.9646 0.9656 1.4001 1.3962 1.3928 1.0835 1.3946 1.0853 1.0864 1.3356 1.0858 1.3333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 17 12 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 18 9 19 19 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 18 18 17 18 18 14 132.1968 109.4422 118.3124 110.8567 112.7457 103.3066 112.2728 124.9944 118.7809 109.448 123.4776 117.763 118.748 117.9551 121.9325 120.0721 118.3306 121.4934 120.1729 120.1857 123.6674 116.1469 120.3074 123.3362 116.3556 117.8965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 3 3 4 4 6 6 9 9 -1 -2 174.5883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7553 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 9 19 2 2 19 19 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 16 11 17 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 14 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 18 16 18 17 18 17 18 14 14 12 12 -0.8895 -178.2398 40.3814 -140.8657 -142.4569 36.296 64.1341 -174.4347 107.6036 -103.1691 -9.638 139.5893 -179.8581 2.4511 1.4005 -176.2902 178.584 -0.7698 -2.6025 178.0438 -178.8893 1.0415 -1.1539 178.7769 -178.8061 1.5463 0.5564 -179.0912 -2.1551 177.7783 0.8206 -178.8399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00101 0.00337 0.00406 0.01286 0.01448 0.01556 0.01854 0.02212 0.02427 0.02642 0.02741 0.02975 0.03424 0.03610 0.03833 0.04036 0.04822 0.06061 0.07159 0.09850 0.10591 0.11637 0.11898 0.12359 0.12906 0.12999 0.13590 0.15632 0.17955 0.19702 0.21337 0.22362 0.25882 0.27722 0.29279 0.34130 0.36062 0.36476 0.36702 0.36928 0.37610 0.42793 0.44966 0.48430 0.52106 0.52545 0.54221 0.54647 0.55246 0.56699 0.79441 Angle between quadratic step and forces= 66.17 degrees. 1 2 0.00025868 0.00000005 0.00000004 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 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 2.40926 2.78483 2.06176 2.82042 2.05089 1.83439 2.56679 1.82275 1.82479 2.64581 2.63852 2.63196 2.04746 2.63535 2.05084 2.05303 2.52401 2.05191 2.51961 2.30727 1.91013 2.06494 1.93481 1.96778 1.80304 1.95953 2.18156 2.07312 1.91023 2.15509 2.05535 2.07254 2.05870 2.12812 2.09565 2.06526 2.12046 2.09741 2.09764 2.15840 2.02715 2.09976 2.15262 2.03079 2.05768 3.04714 3.15478 -0.01553 -3.11087 0.70479 -2.45857 -2.48634 0.63348 1.11935 -3.04446 1.87804 -1.80064 -0.16821 2.43629 -3.13912 0.04278 0.02444 -3.07684 3.11688 -0.01343 -0.04542 3.10745 -3.12221 0.01818 -0.02014 3.12024 -3.12076 0.02699 0.00971 -3.12573 -0.03761 3.10282 0.01432 -3.12134 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00010 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00002 0.00019 -0.00023 -0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00004 0.00003 0.00003 0.00018 0.00013 0.00018 0.00012 0.00001 0.00001 -0.00027 -0.00040 -0.00028 -0.00041 -0.00007 -0.00012 -0.00002 -0.00006 0.00005 0.00008 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00010 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00002 0.00019 -0.00023 -0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00004 0.00003 0.00003 0.00018 0.00013 0.00018 0.00012 0.00001 0.00001 -0.00027 -0.00040 -0.00028 -0.00041 -0.00007 -0.00012 -0.00002 -0.00006 0.00005 0.00008 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00005 -0.00003 0.00000 2.40926 2.78482 2.06175 2.82049 2.05084 1.83439 2.56689 1.82275 1.82479 2.64583 2.63850 2.63195 2.04746 2.63535 2.05084 2.05303 2.52402 2.05191 2.51960 2.30724 1.91013 2.06496 1.93479 1.96772 1.80304 1.95955 2.18175 2.07288 1.91020 2.15503 2.05541 2.07255 2.05870 2.12811 2.09567 2.06526 2.12046 2.09742 2.09764 2.15840 2.02714 2.09976 2.15262 2.03079 2.05769 3.04698 3.15481 -0.01550 -3.11084 0.70497 -2.45844 -2.48616 0.63361 1.11936 -3.04446 1.87777 -1.80104 -0.16849 2.43588 -3.13919 0.04266 0.02443 -3.07691 3.11693 -0.01335 -0.04542 3.10748 -3.12224 0.01819 -0.02012 3.12030 -3.12077 0.02702 0.00967 -3.12573 -0.03760 3.10287 0.01429 -3.12134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001282 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.654386e-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 3 3 4 6 6 9 9 10 10 11 11 12 12 14 14 2 9 19 3 4 5 6 7 8 10 11 12 13 14 15 16 18 17 18 1.2749 1.4737 1.091 1.4925 1.0853 0.9707 1.3583 0.9646 0.9656 1.4001 1.3962 1.3928 1.0835 1.3946 1.0853 1.0864 1.3356 1.0858 1.3333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 2 2 4 4 4 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 17 12 1 1 1 2 3 3 3 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 18 9 19 19 3 4 5 5 7 8 8 10 11 11 12 13 13 14 15 15 16 18 18 17 18 18 14 132.1968 109.4422 118.3124 110.8567 112.7457 103.3066 112.2728 124.9944 118.7809 109.448 123.4776 117.763 118.748 117.9551 121.9325 120.0721 118.3306 121.4934 120.1729 120.1857 123.6674 116.1469 120.3074 123.3362 116.3556 117.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 3 4 6 9 -1 174.5883 -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 9 19 2 2 19 19 1 1 2 2 5 5 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 16 11 1 1 1 1 1 1 2 2 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 14 2 2 9 9 9 9 3 3 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 3 3 10 11 10 11 4 5 7 8 7 8 12 13 12 13 14 15 14 15 16 18 16 18 17 18 17 18 14 14 12 -0.8895 -178.2398 40.3814 -140.8657 -142.4569 36.296 64.1341 -174.4347 107.6036 -103.1691 -9.638 139.5893 -179.8581 2.4511 1.4005 -176.2902 178.584 -0.7698 -2.6025 178.0438 -178.8893 1.0415 -1.1539 178.7769 -178.8061 1.5463 0.5564 -179.0912 -2.1551 177.7783 0.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0101377408 0.000000 1.274926 0.000000 2.282092 1.492504 0.000000 2.641749 2.158231 1.085282 0.000000 3.043067 1.958767 0.970716 1.708425 0.000000 3.465868 3.291346 2.440827 1.358287 2.987590 0.000000 4.297391 3.987669 3.121915 2.068342 3.445878 0.964557 0.000000 3.778656 3.863304 3.004874 2.010067 3.675720 0.965635 1.575769 0.000000 1.473668 2.514171 2.812566 2.818398 3.760019 3.254071 4.188800 3.169597 0.000000 2.531453 3.193723 2.888794 2.913209 3.803393 3.359661 4.314335 3.045943 1.400105 0.000000 2.457259 3.621015 4.050340 3.825637 4.992865 3.845607 4.680378 3.604552 1.396245 2.406290 0.000000 3.776538 4.540627 4.142215 3.942420 5.046342 3.991244 4.869316 3.358381 2.393402 1.392772 2.724715 0.000000 2.803589 3.084132 2.511760 2.811445 3.277305 3.562508 4.475316 3.395850 2.176902 1.083468 3.403678 2.150821 0.000000 3.733643 4.835888 4.977261 4.615005 5.945552 4.372675 5.162745 3.831003 2.396329 2.732008 1.394566 2.286508 3.813796 0.000000 2.676596 3.830044 4.547946 4.336666 5.422684 4.335388 5.069647 4.247668 2.170357 3.403721 1.085256 3.808864 4.325980 2.154985 0.000000 4.676809 5.297798 4.687004 4.517067 5.502943 4.567139 5.382319 3.872602 3.386699 2.154467 3.810309 1.086415 2.482014 3.252892 4.893720 0.000000 4.611239 5.743530 5.965361 5.536479 6.925519 5.144614 5.839381 4.581870 3.388151 3.817380 2.156881 3.254476 4.898514 1.085826 2.487994 4.114089 0.000000 4.264788 5.223847 5.035642 4.683406 5.986339 4.454310 5.261628 3.740458 2.792442 2.405475 2.401295 1.335648 3.370551 1.333318 3.369670 2.059891 2.059657 0.000000 1.091036 1.934371 3.252492 3.637447 3.882481 4.387446 5.154582 4.723976 2.210694 3.420792 2.741122 4.559596 3.760548 4.107479 2.570503 5.511686 4.828590 4.858147 0.000000 2.0888427 0.9082667 0.8152545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.73D-06 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -493.534235508398 -493.534235508 1 4.891155280291e+02 -2.183441098749e+03 6.779904536455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=775741133. IVT= 188493 IEndB= 188493 NGot= 2952790016 MDV= 2183620894 LenX= 2183620894 LenY= 2183565228 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. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. MDV= 2952789587 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=775559005. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 1.22D-14 1.67D-09 XBig12= 5.69D+01 4.49D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.22D-14 1.67D-09 XBig12= 7.44D+00 3.59D-01. 57 vectors produced by pass 2 Test12= 1.22D-14 1.67D-09 XBig12= 1.78D-01 6.36D-02. 57 vectors produced by pass 3 Test12= 1.22D-14 1.67D-09 XBig12= 1.63D-03 6.82D-03. 57 vectors produced by pass 4 Test12= 1.22D-14 1.67D-09 XBig12= 1.13D-05 3.81D-04. 57 vectors produced by pass 5 Test12= 1.22D-14 1.67D-09 XBig12= 6.25D-08 2.75D-05. 56 vectors produced by pass 6 Test12= 1.22D-14 1.67D-09 XBig12= 3.68D-10 2.06D-06. 15 vectors produced by pass 7 Test12= 1.22D-14 1.67D-09 XBig12= 2.05D-12 1.31D-07. 7 vectors produced by pass 8 Test12= 1.22D-14 1.67D-09 XBig12= 5.35D-14 2.79D-08. 6 vectors produced by pass 9 Test12= 1.22D-14 1.67D-09 XBig12= 1.85D-15 7.63D-09. 1 vectors produced by pass 10 Test12= 1.22D-14 1.67D-09 XBig12= 2.11D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.182 -8.267 113.613 3.623 3.661 91.767 71.564 -11.840 123.582 3.210 4.495 111.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2392.900S 2024-12-16T16:57:59.000 -10.50308 -10.48606 -10.48454 -10.47440 -10.47286 -1.43340 -1.35844 -1.20603 -1.19421 -1.07850 -1.01747 -0.94009 -0.91438 -0.88348 -0.87488 -0.86504 -0.80698 -0.76663 -0.74420 -0.72090 -0.71590 -0.70761 -0.67752 -0.66538 -0.65379 -0.64331 -0.61038 -0.59549 -0.58187 -0.51865 -0.49357 -0.48229 -0.16420 -0.11047 -0.09935 -0.07952 -0.07473 -0.04571 -0.04023 -0.03412 -0.01597 -0.00814 -0.00145 0.00648 0.00883 0.01481 0.02687 0.03765 0.04220 0.04797 0.05536 0.06554 0.06954 0.07958 0.08153 0.08882 0.09475 0.10174 0.10465 0.11074 0.11558 0.12426 0.12885 0.13933 0.14411 0.15314 0.15670 0.15998 0.16717 0.17231 0.18307 0.18593 0.18981 0.19505 0.20073 0.20614 0.21327 0.21481 0.22637 0.24073 0.24860 0.25211 0.25825 0.26168 0.28468 0.28638 0.29502 0.30534 0.32302 0.33844 0.36040 0.38550 0.50093 0.50898 0.59164 0.62951 0.63855 0.64638 0.65405 0.65753 0.66519 0.69098 0.70352 0.71704 0.72879 0.76115 0.80397 0.81291 0.84039 0.84919 0.86147 0.87804 0.89235 0.90792 0.91272 0.91578 0.93534 0.94398 0.96076 0.96912 0.99152 0.99916 1.01552 1.02851 1.04672 1.05772 1.06871 1.07957 1.09968 1.10762 1.12175 1.13781 1.15739 1.16470 1.17894 1.20351 1.22500 1.26060 1.28018 1.29555 1.30750 1.33540 1.35553 1.36951 1.38591 1.40856 1.41387 1.43227 1.44520 1.49934 1.51233 1.53425 1.58186 1.60740 1.64552 1.67421 1.73588 1.75066 1.79047 1.80244 1.82448 1.87333 1.90643 1.92239 1.94515 1.95120 1.99218 2.03273 2.05730 2.06475 2.07944 2.10332 2.12526 2.14056 2.19857 2.22472 2.24954 2.26171 2.28405 2.32428 2.33043 2.34957 2.37399 2.41017 2.41679 2.41810 2.44948 2.45910 2.47118 2.48138 2.50612 2.52005 2.53405 2.55081 2.60273 2.61722 2.62209 2.64632 2.65158 2.68367 2.70393 2.75665 2.77728 2.81040 2.86364 2.92316 2.92646 3.00780 3.09692 3.18491 3.19971 3.23571 3.29255 3.32042 3.34093 3.40130 3.43601 3.49174 3.61357 3.77454 4.01396 4.19728 4.26431 4.28305 4.32966 4.38942 4.44503 4.45937 4.50929 4.73827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N O H H O H H C C C C H C H H H N H -0.558304 -0.045943 -0.428649 0.561117 0.472078 -0.741616 0.452638 0.428863 0.169224 0.069559 0.252191 -0.259202 0.198922 -0.304620 0.198219 0.193781 0.195677 -0.097392 0.243457 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 10 11 12 14 18 C N O O C C C C C N -0.314847 -0.045943 0.604545 0.139885 0.169224 0.268481 0.450411 -0.065421 -0.108944 -0.097392 1.00000 1.47195815e+00 2.40256846e+00 3.43761519e-01 6.41818848e+01 -8.26738688e+00 1.13612550e+02 3.62295390e+00 3.66087004e+00 9.17666379e+01 -18.4154 -0.0007 0.0002 0.0006 8.2103 20.5371 39.5319 52.8161 114.3638 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 49 50 51 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|A|A|A 38.7707 52.3684 114.3363 149.7821 165.8322 208.5598 289.3822 294.6213 379.9681 388.5141 451.2466 463.4155 475.0097 591.2686 656.4625 684.0601 742.0283 755.8058 761.8667 834.0552 894.1606 904.8413 969.0519 1010.0063 1023.9012 1031.5177 1111.3295 1135.8303 1197.7429 1240.3963 1266.8693 1282.7141 1299.1244 1317.6239 1378.5406 1463.9615 1546.1301 1578.9270 1642.9122 1666.8181 1729.9205 1760.3853 1926.6835 3190.1196 3222.5787 3227.4108 3240.9384 3263.4797 3813.3416 3845.7865 3958.8786 4.4386 4.3448 5.1932 4.4849 1.0534 5.9984 1.2232 4.4518 2.8659 3.8284 2.3461 1.5142 4.9063 3.3249 1.6302 5.2649 3.0635 5.1086 4.6451 1.3883 3.0352 1.2582 1.4349 1.3767 6.1766 1.4737 2.0107 1.5702 1.2581 2.1741 1.2574 2.1809 1.3558 1.7650 1.2884 2.0003 2.1827 1.1268 7.6834 5.3273 1.2438 3.7136 1.0991 1.0893 1.0915 1.0904 1.0976 1.0948 1.0674 1.0437 1.0862 0.0039 0.0070 0.0400 0.0593 0.0171 0.1537 0.0604 0.2277 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