Gaussian 09 GINC-KIMIK2029 CBGUSER 000264823 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,7,8,9,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s5;s4;s6;s7;s7;s9s10;s9s11;s8;s8;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4193.inp" -scrdir="/scratch/" chk=000264823.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264823 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 4 6 6 5 8 7 9 10 11 14 15 12 13 12 19 13 20 21 22 16 23 17 24 18 25 18 26 27 1.2368 1.2212 1.221 1.2877 1.4768 1.4266 1.475 1.4167 1.4075 1.404 1.4073 1.4082 1.4026 1.3874 1.0921 1.3935 1.0968 1.0963 1.0966 1.3972 1.0949 1.394 1.0964 1.3986 1.0908 1.4006 1.0908 1.0914 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 4 2 2 3 5 5 10 4 4 14 6 6 12 7 7 12 7 7 13 9 9 10 9 9 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 8 7 3 9 9 10 11 11 14 15 15 12 13 13 12 19 19 13 20 20 10 21 21 11 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 126.7517 117.383 115.8653 124.3647 124.6111 117.6912 117.6976 113.6047 125.9121 120.4832 121.6754 117.1597 121.1649 119.3016 119.5696 121.1288 119.6604 119.6536 120.686 119.6947 120.401 119.9043 119.5044 119.5161 120.9795 119.5285 119.8143 120.6572 118.8576 120.7351 120.4073 119.1093 119.8317 121.059 120.407 119.5683 120.0247 120.1792 119.7614 120.0595 120.2821 119.8997 119.8182 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|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1 8 1 1 5 5 4 4 2 2 3 3 5 5 11 11 5 5 10 10 4 4 15 15 4 4 14 14 6 6 13 13 6 6 12 12 7 7 19 19 7 7 20 20 8 8 23 23 8 8 24 24 14 14 25 25 15 15 26 26 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 8 8 8 8 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 14 15 14 15 10 11 12 13 12 13 12 19 12 19 13 20 13 20 16 23 16 23 17 24 17 24 10 21 10 21 11 22 11 22 9 21 9 21 9 22 9 22 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 0.0005 -179.9998 -179.9931 0.007 0.0072 -179.9927 179.9985 -0.0013 0.0076 -179.9923 -179.9922 0.0079 -179.9998 0.0003 0.0 -179.9999 179.9998 -0.0005 0.0001 179.9998 -179.9989 0.0016 0.001 -179.9985 179.9996 -0.0006 -0.0003 179.9995 -179.9998 -0.0003 0.0001 179.9996 179.9999 -0.0003 0.0 179.9998 -0.0001 -179.9995 179.9998 0.0004 -0.0001 -179.9999 -179.9998 0.0004 -0.0007 179.9991 179.9988 -0.0013 -0.0006 179.9991 179.9996 -0.0007 -0.0001 179.9998 180.0 0.0 0.0008 -179.9991 -179.9988 0.0012 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|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 42021 LenC2= 6725 LenP2D= 22320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.01D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00676 0.00700 0.01344 0.01623 0.01628 0.01854 0.01950 0.02024 0.02039 0.02058 0.02074 0.02083 0.02090 0.02093 0.02104 0.02106 0.02112 0.02117 0.02126 0.02132 0.02152 0.02772 0.05838 0.09492 0.15443 0.15822 0.15891 0.16000 0.16000 0.16000 0.16002 0.16002 0.16015 0.17595 0.21629 0.21990 0.22019 0.22774 0.23402 0.24229 0.24856 0.24963 0.25001 0.25129 0.25355 0.28066 0.33921 0.33976 0.34071 0.34079 0.34165 0.34565 0.34647 0.34688 0.34717 0.34928 0.38623 0.39327 0.40341 0.40974 0.41356 0.42995 0.43579 0.44258 0.44998 0.45701 0.45814 0.46137 0.46761 0.48695 0.57091 0.66683 0.89681 0.93981 0.95060 RFO step: Lambda=-5.05812314D-08. 1 2 0.00019764 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.49032 2.44345 2.44237 2.50781 2.78603 2.66791 2.79740 2.70717 2.71070 2.67277 2.66932 2.67448 2.66795 2.64478 2.06686 2.65752 2.05728 2.06471 2.06595 2.66384 2.06270 2.66546 2.06465 2.67558 2.06910 2.67326 2.06888 2.06968 2.22075 2.04877 2.01366 2.11616 2.16439 2.05802 2.06078 1.95409 2.25091 2.07818 2.10635 2.05143 2.12540 2.07686 2.08033 2.12599 2.11632 2.05500 2.11186 2.08813 2.09238 2.10267 2.06720 2.08690 2.12909 2.09054 2.07977 2.11288 2.07104 2.08591 2.12623 2.07348 2.08030 2.12941 2.10212 2.08586 2.09521 2.10018 2.08651 2.09649 2.09415 2.09414 2.09489 0.00278 -3.13833 -3.13259 0.00674 0.00857 -3.13528 -3.13549 0.00791 0.00161 -3.14028 -3.13969 0.00160 -3.14061 0.00127 -0.00063 3.14125 3.13947 -0.00155 -0.00020 -3.14122 3.13860 -0.00231 -0.00063 -3.14154 -3.13911 0.00155 0.00019 3.14086 3.14118 -0.00024 -0.00010 -3.14152 3.14118 -0.00012 -0.00072 3.14116 0.00077 -3.14099 -3.14111 0.00030 0.00086 -3.14103 -3.14131 -0.00002 0.00051 -3.14107 3.14140 -0.00018 0.00038 -3.14158 -3.14026 0.00097 0.00005 -3.14154 -3.14156 0.00004 -0.00050 3.14108 3.14146 -0.00014 0.00009 0.00002 0.00001 -0.00008 0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00002 0.00001 -0.00013 0.00010 -0.00005 0.00004 -0.00001 0.00009 -0.00004 -0.00007 -0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00010 -0.00014 0.00004 -0.00003 0.00022 -0.00010 -0.00012 0.00009 -0.00002 -0.00007 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00007 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00005 0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00002 0.00007 0.00011 0.00000 0.00002 -0.00003 -0.00001 0.00038 0.00009 0.00008 0.00012 -0.00011 -0.00007 -0.00012 -0.00017 0.00013 0.00009 0.00023 0.00019 -0.00008 -0.00012 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00007 0.00004 -0.00009 -0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00011 0.00003 0.00001 -0.00011 0.00012 -0.00004 0.00008 -0.00001 0.00009 -0.00006 -0.00007 -0.00008 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00011 -0.00009 -0.00002 -0.00004 0.00025 -0.00012 -0.00013 0.00008 -0.00001 -0.00006 -0.00002 -0.00004 0.00007 -0.00002 -0.00003 0.00005 0.00004 0.00004 -0.00008 0.00002 0.00005 -0.00007 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00005 0.00005 0.00003 -0.00006 0.00003 -0.00003 0.00002 0.00001 0.00004 0.00011 0.00001 0.00004 -0.00005 -0.00002 0.00036 0.00008 0.00009 0.00014 -0.00013 -0.00009 -0.00012 -0.00016 0.00013 0.00009 0.00022 0.00017 -0.00008 -0.00012 0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00007 0.00004 -0.00008 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.49043 2.44348 2.44239 2.50770 2.78616 2.66787 2.79748 2.70717 2.71080 2.67272 2.66924 2.67439 2.66791 2.64480 2.06687 2.65749 2.05729 2.06472 2.06596 2.66383 2.06272 2.66544 2.06467 2.67558 2.06910 2.67329 2.06888 2.06967 2.22086 2.04869 2.01364 2.11612 2.16463 2.05790 2.06065 1.95417 2.25090 2.07812 2.10633 2.05139 2.12547 2.07684 2.08030 2.12605 2.11636 2.05504 2.11178 2.08815 2.09243 2.10261 2.06717 2.08690 2.12911 2.09052 2.07983 2.11284 2.07102 2.08591 2.12625 2.07344 2.08034 2.12941 2.10212 2.08580 2.09527 2.10021 2.08646 2.09652 2.09412 2.09416 2.09491 0.00282 -3.13822 -3.13258 0.00678 0.00852 -3.13531 -3.13512 0.00800 0.00171 -3.14014 -3.13982 0.00151 -3.14073 0.00110 -0.00049 3.14134 3.13969 -0.00137 -0.00029 -3.14135 3.13864 -0.00230 -0.00062 -3.14156 -3.13915 0.00154 0.00018 3.14087 3.14121 -0.00023 -0.00012 -3.14156 3.14120 -0.00012 -0.00065 3.14120 0.00069 -3.14106 -3.14115 0.00029 0.00084 -3.14102 -3.14129 0.00004 0.00050 -3.14109 3.14142 -0.00017 0.00039 -3.14157 -3.14027 0.00095 0.00005 -3.14153 -3.14155 0.00006 -0.00051 3.14107 3.14145 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.000806 0.000198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.484075e-08 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 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 4 6 6 5 8 7 9 10 11 14 15 12 13 12 19 13 20 21 22 16 23 17 24 18 25 18 26 27 1.3178 1.293 1.2924 1.3271 1.4743 1.4118 1.4803 1.4326 1.4344 1.4144 1.4125 1.4153 1.4118 1.3996 1.0937 1.4063 1.0887 1.0926 1.0933 1.4096 1.0915 1.4105 1.0926 1.4159 1.0949 1.4146 1.0948 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 4 2 2 3 5 5 10 4 4 14 6 6 12 7 7 12 7 7 13 9 9 10 9 9 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 8 7 3 9 9 10 11 11 14 15 15 12 13 13 12 19 19 13 20 20 10 21 21 11 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 127.2397 117.386 115.3743 121.247 124.0103 117.9159 118.0737 111.9611 128.9678 119.071 120.6852 117.5383 121.7764 118.9953 119.1942 121.8105 121.2564 117.7428 121.0007 119.6412 119.8846 120.4742 118.4418 119.5703 121.9879 119.7791 119.1618 121.0591 118.6619 119.5139 121.8242 118.8018 119.1923 122.0059 120.4424 119.5107 120.0468 120.3315 119.5484 120.1201 119.9859 119.9856 120.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1 8 1 1 5 5 4 4 2 2 3 3 5 5 11 11 5 5 10 10 4 4 15 15 4 4 14 14 6 6 13 13 6 6 12 12 7 7 19 19 7 7 20 20 8 8 23 23 8 8 24 24 14 14 25 25 15 15 26 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 8 8 8 8 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 14 15 14 15 10 11 12 13 12 13 12 19 12 19 13 20 13 20 16 23 16 23 17 24 17 24 10 21 10 21 11 22 11 22 9 21 9 21 9 22 9 22 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 0.1594 -179.8129 -179.4842 0.3863 0.4909 -179.6385 -179.6501 0.4534 0.0923 -179.9248 -179.8911 0.0918 -179.9438 0.0725 -0.0358 179.9805 179.8785 -0.0886 -0.0117 -179.9788 179.8286 -0.1322 -0.0363 -179.9971 -179.858 0.089 0.011 179.958 179.9766 -0.0137 -0.0059 -179.9961 179.9765 -0.0069 -0.0411 179.9754 0.0443 -179.9657 -179.9726 0.0174 0.0491 -179.9678 -179.984 -0.0009 0.0292 -179.97 179.989 -0.0101 0.0217 -179.999 -179.9237 0.0555 0.0026 -179.9968 -179.9983 0.0023 -0.0286 179.9709 179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,7,8,9,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s5;s4;s6;s7;s7;s9s10;s9s11;s8;s8;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.485354 0.000000 6.875698 2.162450 0.000000 1.236760 7.331154 7.085907 0.000000 2.256886 6.310223 6.364756 1.287689 0.000000 6.563160 1.221205 1.221030 6.564570 5.677321 0.000000 2.839088 4.943258 4.945128 2.401472 1.426576 4.256999 0.000000 2.321749 8.644193 8.533078 1.476776 2.344825 7.953775 3.711378 0.000000 5.180126 2.311055 2.310988 5.104389 4.203140 1.474970 2.782030 6.481595 0.000000 4.225481 4.121855 4.724588 3.602389 2.379244 3.759477 1.416727 4.698392 2.415016 0.000000 2.800858 4.725715 4.130459 2.979991 2.524224 3.763467 1.407518 4.449362 2.415700 2.451804 0.000000 5.216939 2.735569 3.576875 4.806342 3.669836 2.488260 2.424359 6.013731 1.408160 1.387441 2.817335 0.000000 4.154680 3.574025 2.738163 4.364940 3.769535 2.486855 2.422038 5.826661 1.402554 2.816540 1.393517 2.447877 0.000000 3.605919 8.919396 9.135458 2.515910 2.776050 8.398658 4.190363 1.404049 6.934027 4.809925 5.238019 6.194544 6.536924 0.000000 2.692396 9.792399 9.457992 2.461428 3.605457 9.005543 4.859645 1.407281 7.554796 5.984667 5.327880 7.246022 6.719940 2.448848 0.000000 4.733569 10.285119 10.532565 3.781149 4.171423 9.789748 5.587506 2.411848 8.327667 6.165610 6.611270 7.552991 7.925511 1.397173 2.806712 0.000000 4.086188 11.042440 10.809011 3.745090 4.758322 10.308720 6.099991 2.415063 8.845046 7.111150 6.680519 8.428054 8.074020 2.812098 1.394038 2.427693 0.000000 4.925569 11.264657 11.294827 4.258797 4.984120 10.660350 6.404021 2.782823 9.185567 7.188554 7.230735 8.562268 8.603029 2.426200 2.422448 1.398647 1.400643 0.000000 4.711279 4.799111 5.695069 3.840254 2.553514 4.645643 2.175010 4.642724 3.412680 1.092071 3.436393 2.159655 3.908481 4.431060 6.018770 5.696932 6.992136 6.856922 0.000000 2.139948 5.694516 4.800589 2.759134 2.807114 4.645655 2.178632 4.204837 3.411597 3.447367 1.096777 3.914106 2.160732 5.237034 4.821860 6.538443 6.212272 6.951939 4.343270 0.000000 6.256971 2.420588 3.902076 5.751280 4.545207 2.690715 3.427917 6.859795 2.169296 2.166254 3.913356 1.096279 3.433511 6.870829 8.150349 8.178824 9.269246 9.282591 2.509050 5.010129 0.000000 4.636599 3.907061 2.430535 5.086174 4.683389 2.696079 3.422510 6.562890 2.167719 3.912952 2.168578 3.436779 1.096578 7.405716 7.304299 8.774927 8.688302 9.343394 5.004957 2.499474 4.329499 0.000000 3.978628 8.204260 8.643523 2.757208 2.482013 7.802490 3.764704 2.177481 6.371642 4.089045 5.000307 5.469795 6.184147 1.094882 3.442158 2.167809 3.906979 3.420008 3.537410 5.228613 6.033193 7.145659 0.000000 2.350143 9.795707 9.220363 2.651738 3.928361 8.905193 4.975052 2.172009 7.502699 6.247029 5.147409 7.399388 6.504465 3.436860 1.096401 3.903008 2.173138 3.423216 6.463362 4.444851 8.380792 6.939341 4.340768 0.000000 5.707663 10.676920 11.119539 4.666892 4.837904 10.292013 6.203632 3.402072 8.857871 6.571991 7.346911 7.946753 8.602598 2.155506 3.897547 1.090847 3.415586 2.161713 5.942096 7.391465 8.451111 9.514280 2.489635 4.993854 0.000000 4.735980 11.946102 11.581637 4.615013 5.720306 11.156554 7.009504 3.406171 9.708605 8.093626 7.457552 9.381373 8.844804 3.902897 2.154729 3.415471 1.090811 2.163851 8.032606 6.873367 10.258731 9.372050 4.997779 2.501171 4.315177 0.000000 5.990957 12.311718 12.380490 5.350112 6.054336 11.731501 7.478020 3.874219 10.257475 8.216458 8.321817 9.597235 9.692881 3.413072 3.409177 2.160835 2.161757 1.091396 7.824873 8.036090 10.282488 10.434233 4.318612 4.323703 2.488520 2.489727 0.000000 1.8053439 0.1505737 0.1389820 -14.04973 -9.97691 -9.97430 -9.97287 -9.93921 -9.93861 -9.93641 -9.93488 -9.93405 -9.93232 -9.93127 -9.93120 -9.93094 -1.17238 -1.12456 -1.00151 -0.92104 -0.83181 -0.81845 -0.76983 -0.73365 -0.71489 -0.70872 -0.67756 -0.62594 -0.58826 -0.57720 -0.56189 -0.53835 -0.52068 -0.50291 -0.49502 -0.48446 -0.48421 -0.46234 -0.45373 -0.43204 -0.43099 -0.42057 -0.41739 -0.40646 -0.40364 -0.39100 -0.37121 -0.35500 -0.34620 -0.33586 -0.33020 -0.29985 -0.27695 -0.27305 -0.26336 -0.26077 -0.26053 -0.25705 -0.24205 -0.23645 -0.22988 -0.13898 -0.10557 -0.06455 -0.06167 -0.04946 -0.01794 0.06398 0.06905 0.08221 0.09029 0.11117 0.11368 0.11975 0.12223 0.12624 0.13241 0.14101 0.14900 0.15207 0.16361 0.17003 0.18885 0.19082 0.19982 0.22420 0.24021 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79643 -18.79631 -18.79388 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2.191177 3.928342 3.452301 3.491531 5.222047 6.021591 7.140289 0.000000 2.355148 9.879914 9.282029 2.650740 3.964804 8.933443 4.957254 2.166665 7.524830 6.250391 5.155198 7.425349 6.529920 3.447679 1.092566 3.926727 2.194714 3.452979 6.443113 4.465219 8.404408 6.984451 4.331341 0.000000 5.794455 10.723548 11.200071 4.675538 4.830934 10.312396 6.196907 3.422928 8.874615 6.576960 7.378269 7.959786 8.634110 2.169449 3.929495 1.094922 3.443395 2.180812 5.921230 7.432353 8.462283 9.556318 2.524694 5.021628 0.000000 4.785402 12.049658 11.674881 4.637440 5.768077 11.210609 7.017861 3.423292 9.756549 8.122562 7.496677 9.430518 8.898676 3.931913 2.170530 3.443976 1.094803 2.180395 8.034717 6.923886 10.305471 9.444535 5.023126 2.529614 4.349178 0.000000 6.073151 12.397806 12.481368 5.374595 6.084384 11.780823 7.488716 3.900708 10.301694 8.244051 8.369329 9.639231 9.748305 3.442588 3.441771 2.180407 2.179763 1.095229 7.824753 8.094593 10.321919 10.505044 4.358913 4.361253 2.511466 2.512100 0.000000 1.7310234 0.1488950 0.1371036 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 42021 LenC2= 6704 LenP2D= 22211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -850.905147021171 -851.062746451488 -0.157599430317 -851.233791006940 -0.171044555453 -847.509622588913 3.724168418027 -850.786914314562 -3.277291725648 -851.310166127821 -0.523251813260 -851.350877900296 -0.040711772475 -851.360268253088 -0.009390352792 -851.363861715388 -0.003593462300 -851.364743093378 -0.000881377989 -851.364785464182 -0.000042370805 -851.364788957613 -0.000003493430 -851.364772744154 0.000016213458 -851.364772057344 0.000000686811 -851.364772947964 -0.000000890620 -851.364773001442 -0.000000053478 -851.364773039220 -0.000000037779 -851.364773040114 -0.000000000894 -851.364773040589 -0.000000000475 -851.364773040634 -0.000000000045 -851.364773040625 0.000000000009 -851.364773041 21 8.485683192895e+02 -4.316904034343e+03 1.452278034988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83609718e+00 -2.39369188e-02 4.78149544e-01 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015854661 0.009160648 -0.093415316 0.043614293 -0.008894384 0.085626626 0.040985525 0.008310710 -0.086794017 -0.025985565 -0.004929109 0.051387719 0.025107608 -0.004952929 0.047702777 -0.067908607 0.000470887 0.000950541 -0.031228790 0.000383140 -0.001122913 -0.002633720 -0.000133870 0.000957714 -0.010865055 0.000009272 0.000727182 -0.004595669 -0.000383370 0.004354042 -0.001753952 0.001968199 -0.019796652 0.012660314 -0.001118999 0.010286272 0.011004647 0.000741095 -0.008550107 0.011854537 -0.000912017 0.008156727 0.010843129 0.000987875 -0.011196108 -0.002075171 -0.000881166 0.009422757 -0.008442284 0.000618620 -0.005443467 -0.013179440 -0.000020884 0.001562987 -0.002230656 0.000086574 -0.000734197 0.002479894 -0.000489161 0.005200544 -0.000166456 0.000223007 -0.002238944 -0.000029572 -0.000238614 0.002422259 0.000882327 0.000349921 -0.003523477 0.000817837 -0.000269697 0.002761298 -0.000626713 -0.000252892 0.002649474 -0.001697482 0.000212670 -0.002042240 -0.002685641 -0.000045526 0.000688520 0.093415316 0.022624618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.388166741787 -851.388227508139 -0.000060766352 -851.388225601967 0.000001906173 -851.388227700893 -0.000002098926 -851.388227943727 -0.000000242834 -851.388228069630 -0.000000125903 -851.388228073631 -0.000000004001 -851.388228073756 -0.000000000125 -851.388228073981 -0.000000000225 -851.388228074015 -0.000000000034 -851.388228074 10 8.475064767536e+02 -4.288784680561e+03 1.438997028917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800567 -18.800545 -18.796423 -14.211433 -14.190686 -14.064503 -9.982385 -9.982123 -9.980840 -9.944498 -9.943862 -9.941927 -9.939504 -9.938692 -9.938452 -9.937715 -9.937379 -9.937078 -1.109233 -1.072232 -0.953896 -0.905184 -0.828585 -0.814719 -0.769177 -0.729768 -0.714540 -0.707812 -0.678433 -0.624409 -0.591878 -0.579633 -0.563379 -0.538234 -0.518139 -0.493235 -0.485440 -0.469314 -0.462954 -0.462816 -0.452349 -0.429671 -0.427928 -0.423103 -0.418234 -0.408638 -0.405322 -0.391156 -0.369235 -0.351131 -0.348909 -0.338063 -0.333364 -0.300547 -0.280655 -0.270753 -0.263223 -0.260419 -0.257805 -0.257382 -0.240069 -0.238359 -0.231174 -0.153368 -0.121688 -0.069602 -0.067078 -0.055777 -0.027927 0.052114 0.056468 0.073317 0.080489 0.091195 0.099768 0.109111 0.113981 0.119340 0.126481 0.138478 0.140029 0.147097 0.149848 0.154793 0.167858 0.175454 0.192479 0.203875 0.208868 0.226358 0.239960 0.245454 0.249806 0.251519 0.257593 0.272522 0.290954 0.298980 0.305420 0.309687 0.313016 0.315726 0.319490 0.321632 0.329702 0.331728 0.337059 0.348064 0.357993 0.360810 0.366468 0.367096 0.375736 0.376475 0.379583 0.388762 0.395437 0.404860 0.411213 0.420985 0.427177 0.445071 0.447368 0.461330 0.462243 0.481844 0.515111 0.531417 0.535393 0.550399 0.563461 0.571284 0.578700 0.590105 0.592764 0.601090 0.615351 0.618575 0.624941 0.633117 0.650792 0.661761 0.676186 0.687942 0.695087 0.717305 0.734143 0.777908 0.817672 0.836784 0.843428 0.879724 0.883531 0.892980 0.897885 0.928027 0.937210 0.951119 0.964345 0.985726 0.996659 1.021740 1.030063 1.049524 1.086177 1.114440 1.168641 1.193153 1.238121 1.264342 1.290577 1.345877 1.368627 1.426012 1.443182 1.465412 1.513401 1.543307 1.698407 1.744141 22.232982 22.246951 22.512199 22.520911 22.531581 22.540919 22.589260 22.601294 22.641557 22.678953 22.736233 22.738906 31.340162 31.374989 31.542622 41.446824 41.521093 41.554223 29.116501 29.117263 29.117297 22.046819 22.046372 22.044426 15.954454 15.956244 15.955430 15.954162 15.954199 15.954335 15.954518 15.956085 15.954477 15.954408 15.955767 15.955941 2.494167 2.345167 2.817683 2.387761 1.641390 1.581854 1.833130 1.800252 1.645372 1.638008 1.926461 1.919973 1.621437 1.543627 1.846955 1.499348 1.339748 2.255180 2.007721 1.693395 1.592542 1.629600 1.953930 1.490749 2.022068 1.365992 1.409288 1.227172 1.189432 1.692158 1.073541 1.085283 1.426246 1.435579 1.378257 1.518611 2.125465 2.101217 1.477143 1.443366 2.379669 1.190455 2.419943 2.553471 1.784735 2.242709 2.387124 1.418573 1.405742 1.681703 1.996780 2.572562 2.525247 1.801455 1.897548 2.443575 1.939221 1.181980 1.578639 1.551992 1.766293 1.659846 1.365763 1.516555 1.652977 1.935154 2.323784 2.021274 1.081547 2.016561 1.686728 1.898038 1.943343 1.291539 1.322797 1.273891 1.493608 2.426262 1.330917 1.445557 1.333426 1.317477 1.819926 1.691791 1.396409 1.660386 1.924213 1.615186 2.038727 1.537920 1.573414 1.660533 1.519353 1.887872 1.546286 1.952952 1.974312 1.460648 2.509409 2.415738 2.274490 2.030313 2.029462 1.524025 2.225943 2.123779 1.548371 2.148373 2.007805 2.465411 2.497047 2.259231 2.057748 2.257860 2.832346 2.921754 3.096322 2.227327 2.144500 2.585841 2.080208 1.906839 2.285194 2.382622 2.617210 2.703282 2.308089 2.418753 2.308994 2.348192 2.213803 2.439425 2.530246 2.878864 2.727042 2.845856 2.827309 2.802081 2.801346 2.882848 2.775259 2.911596 2.803774 2.959363 3.081981 2.825956 2.892451 2.584702 2.585773 2.587248 2.651847 2.814037 2.700789 3.380929 3.489931 3.892438 2.987281 2.971753 4.182306 4.809613 5.216422 5.353485 57.411101 57.411840 57.408897 57.411258 57.407532 57.406537 57.391641 57.393329 57.395934 57.398214 57.381890 57.382133 80.069108 80.082073 80.050941 105.851993 105.843746 105.838617 8.475064767536D+02 PT2067.699S Mon Mar 5 23:02:51 2018 Mulliken charges: 1 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.243277 -0.188015 -0.185929 -0.075948 -0.079729 0.035138 0.206003 0.366952 0.352895 -0.341998 -0.281790 -0.340368 -0.353973 -0.322420 -0.370574 -0.192847 -0.192098 -0.233103 0.264106 0.310024 0.285737 0.286001 0.285019 0.288170 0.240131 0.241609 0.240284 0.00000 -14.06450 -9.98238 -9.98212 -9.98084 -9.94450 -9.94386 -9.94193 -9.93950 -9.93869 -9.93845 -9.93772 -9.93738 -9.93708 -1.10923 -1.07223 -0.95390 -0.90518 -0.82858 -0.81472 -0.76918 -0.72977 -0.71454 -0.70781 -0.67843 -0.62441 -0.59188 -0.57963 -0.56338 -0.53823 -0.51814 -0.49324 -0.48544 -0.46931 -0.46295 -0.46282 -0.45235 -0.42967 -0.42793 -0.42310 -0.41823 -0.40864 -0.40532 -0.39116 -0.36923 -0.35113 -0.34891 -0.33806 -0.33336 -0.30055 -0.28066 -0.27075 -0.26322 -0.26042 -0.25781 -0.25738 -0.24007 -0.23836 -0.23117 -0.15337 -0.12169 -0.06960 -0.06708 -0.05578 -0.02793 0.05211 0.05647 0.07332 0.08049 0.09119 0.09977 0.10911 0.11398 0.11934 0.12648 0.13848 0.14003 0.14710 0.14985 0.15479 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0.56993 0.93381 0.73922 0.94053 0.08928 0.21461 0.10970 1.17439 0.81408 0.75862 0.53618 0.94879 0.74599 0.91963 0.07522 0.21801 0.12554 1.17438 0.81408 0.75605 0.55244 0.91661 0.74411 0.95412 0.06141 0.21921 0.16872 1.17441 0.81414 0.75647 0.53251 0.91011 0.75227 0.94271 -0.04492 0.24099 0.11548 1.17442 0.81416 0.75713 0.52767 0.92510 0.75150 0.92821 0.04143 0.23908 0.03331 1.17444 0.81415 0.76021 0.53630 0.94570 0.73640 0.91174 0.13734 0.23170 -0.01786 0.51117 0.22799 0.50489 0.18054 0.50629 0.20435 0.50586 0.20606 0.50884 0.20411 0.50691 0.20174 0.51424 0.24762 0.51422 0.24614 0.51443 0.24656 Mulliken charges: 1 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.270560 -0.210112 -0.207993 -0.090375 -0.077962 0.021924 0.194405 0.382444 0.386166 -0.335829 -0.267518 -0.337469 -0.341303 -0.316450 -0.361139 -0.194167 -0.192005 -0.230122 0.260839 0.314575 0.289362 0.288083 0.287052 0.291352 0.238143 0.239644 0.239012 0.00000 -3.06043837e+00 -2.71803974e-02 5.50788126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7789 -0.0691 1.4000 7.9041 -117.1414 -106.1530 -96.6621 0.5449 -2.1684 -0.9524 -10.4892 0.4992 9.9901 0.5449 -2.1684 -0.9524 -410.3453 12.4002 16.2814 21.4934 8.4397 -1.3913 -19.0389 2.3094 -0.5307 3.8333 -9223.1945 -117.9656 -770.4879 61.5887 -98.8846 38.1037 40.2848 -80.8702 26.0819 -1495.1426 -1491.5221 -169.7717 3.2626 -17.8223 15.6855 0 -851.3882281 8.673E-9 3.03E-5 -7.7984975,0.3711193,7.4273781,0.4050964,-1.6121725,-0.7080637 C01 [X(C12H9N3O3)] -3.0604384 -0.0271804 0.5507881 @ 0.000001360 0.000006928 -0.000094091 -0.000024337 -0.000010194 0.000033393 -0.000032063 -0.000008772 -0.000029098 0.000095272 -0.000027977 0.000136423 -0.000049510 0.000004568 -0.000058489 0.000073204 0.000026700 -0.000013499 -0.000044162 0.000013943 0.000050874 -0.000081669 0.000002867 0.000014851 -0.000058320 -0.000006415 0.000016659 -0.000004176 -0.000001670 -0.000028615 0.000026950 -0.000001956 -0.000013522 0.000027947 0.000003684 -0.000019836 0.000009772 -0.000009323 0.000007140 0.000004921 0.000006371 -0.000019075 0.000021189 -0.000002818 0.000016352 -0.000004163 0.000004241 -0.000009898 0.000012968 -0.000003725 0.000004987 -0.000007076 -0.000000583 0.000013775 0.000006914 0.000005087 0.000004667 0.000001226 -0.000004412 -0.000011153 0.000004328 0.000005628 0.000002106 -0.000004742 -0.000003751 -0.000008648 0.000008466 0.000003254 0.000007255 -0.000001297 -0.000005074 -0.000008031 0.000008064 0.000005240 0.000004021 0.000004581 -0.000004110 -0.000000503 0.000004355 0.000002269 0.000001958 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,7,8,9,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s5;s4;s6;s7;s7;s9s10;s9s11;s8;s8;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000264823 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,7,8,9,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s5;s4;s6;s7;s7;s9s10;s9s11;s8;s8;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9569.inp" -scrdir="/scratch/" chk=000264823-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264823 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000036 0.045234 0.013677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.037023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.8929382118 198 468 198 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,7,8,9,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s5;s4;s6;s7;s7;s9s10;s9s11;s8;s8;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.585132 0.000000 6.928533 2.282940 0.000000 1.317821 7.412568 7.161422 0.000000 2.369477 6.367147 6.443423 1.327077 0.000000 6.595724 1.293018 1.292448 6.595416 5.696472 0.000000 2.861259 5.035724 5.034676 2.387061 1.411800 4.297311 0.000000 2.386965 8.721834 8.609101 1.474305 2.368873 7.984137 3.699929 0.000000 5.213291 2.378128 2.379609 5.129510 4.217474 1.480321 2.816994 6.506548 0.000000 4.271311 4.172012 4.797395 3.607696 2.357583 3.770192 1.432575 4.709304 2.418366 0.000000 2.810069 4.815198 4.184779 3.002365 2.568651 3.786364 1.434443 4.470789 2.437838 2.471208 0.000000 5.274214 2.773355 3.654381 4.834184 3.673894 2.495086 2.468132 6.042713 1.415272 1.399559 2.856324 0.000000 4.175306 3.652073 2.778728 4.396962 3.806480 2.494674 2.455733 5.857351 1.411815 2.826186 1.406297 2.470356 0.000000 3.680732 8.971766 9.205727 2.510433 2.764853 8.414261 4.171109 1.414371 6.944741 4.807417 5.256477 6.205415 6.558445 0.000000 2.734812 9.881168 9.534594 2.468709 3.644020 9.042852 4.853149 1.412542 7.586516 6.000622 5.350245 7.281897 6.755886 2.469795 0.000000 4.815880 10.345144 10.615334 3.788907 4.173687 9.816596 5.580739 2.429014 8.349979 6.173613 6.642697 7.573094 7.960426 1.409642 2.834574 0.000000 4.145272 11.138255 10.900748 3.763222 4.798408 10.357554 6.104807 2.429936 8.888076 7.136423 6.717881 8.472280 8.123863 2.837111 1.410502 2.451095 0.000000 5.005296 11.350711 11.392227 4.279402 5.012949 10.707369 6.411481 2.805480 9.227333 7.213788 7.274490 8.602874 8.654963 2.452389 2.450711 1.415854 1.414626 0.000000 4.748673 4.850702 5.779049 3.819972 2.493173 4.666345 2.169630 4.629025 3.422626 1.093738 3.449472 2.175282 3.919475 4.402312 6.010359 5.677599 6.990530 6.854432 0.000000 2.138749 5.780813 4.841241 2.793189 2.868857 4.664179 2.190661 4.234372 3.428540 3.459351 1.088665 3.944976 2.171577 5.264308 4.854060 6.579896 6.260379 7.006140 4.347123 0.000000 6.315327 2.429873 3.977500 5.776779 4.542217 2.694141 3.469256 6.888289 2.173235 2.184636 3.948494 1.092595 3.450412 6.881412 8.184911 8.197162 9.311452 9.321034 2.541703 5.037155 0.000000 4.659363 3.971309 2.429435 5.131877 4.733546 2.687879 3.456543 6.606080 2.166249 3.918950 2.181576 3.448662 1.093255 7.437977 7.356096 8.822055 8.754868 9.410146 5.012444 2.522448 4.333315 0.000000 4.027369 8.224128 8.685854 2.723096 2.422598 7.787795 3.718244 2.170939 6.351465 4.062065 4.988677 5.453163 6.172409 1.091532 3.448722 2.191177 3.928341 3.452300 3.491530 5.222047 6.021591 7.140289 0.000000 2.355148 9.879914 9.282029 2.650740 3.964804 8.933443 4.957254 2.166665 7.524830 6.250391 5.155198 7.425349 6.529921 3.447679 1.092566 3.926727 2.194714 3.452978 6.443112 4.465219 8.404408 6.984450 4.331341 0.000000 5.794455 10.723548 11.200071 4.675539 4.830934 10.312397 6.196907 3.422928 8.874615 6.576960 7.378270 7.959786 8.634110 2.169449 3.929494 1.094922 3.443395 2.180812 5.921229 7.432354 8.462283 9.556317 2.524694 5.021628 0.000000 4.785403 12.049658 11.674881 4.637441 5.768077 11.210609 7.017861 3.423292 9.756550 8.122562 7.496677 9.430518 8.898676 3.931913 2.170531 3.443976 1.094803 2.180394 8.034717 6.923886 10.305471 9.444535 5.023126 2.529614 4.349179 0.000000 6.073151 12.397807 12.481368 5.374596 6.084384 11.780823 7.488717 3.900708 10.301694 8.244052 8.369329 9.639231 9.748305 3.442588 3.441771 2.180408 2.179763 1.095229 7.824753 8.094593 10.321919 10.505044 4.358913 4.361254 2.511466 2.512100 0.000000 C12H9N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,7,8,9,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s5;s4;s6;s7;s7;s9s10;s9s11;s8;s8;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7310232 0.1488950 0.1371036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 42021 LenC2= 6704 LenP2D= 22211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -850.899013720101 -851.041215449090 -0.142201728989 -851.027946276287 0.013269172804 -847.289584914966 3.738361361321 -847.289550190061 0.000034724905 -845.544535483659 1.745014706402 -843.650893499706 1.893641983953 -815.016696164777 28.634197334929 -849.088264958439 -34.071568793662 -847.679207814542 1.409057143898 -851.222553273960 -3.543345459418 -851.108221523887 0.114331750073 -851.119609512536 -0.011387988649 -851.328536487066 -0.208926974530 -851.365295229632 -0.036758742565 -851.385926325398 -0.020631095766 -851.387587577372 -0.001661251975 -851.388085693029 -0.000498115656 -851.388234626455 -0.000148933426 -851.388248755809 -0.000014129354 -851.388250223427 -0.000001467619 -851.388250426688 -0.000000203260 -851.388250477237 -0.000000050549 -851.388250500815 -0.000000023578 -851.388250511262 -0.000000010446 -851.388250512320 -0.000000001059 -851.388250512363 -0.000000000043 -851.388250512386 -0.000000000023 -851.388250512 28 8.475062895387e+02 -4.288784273076e+03 1.438996794813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022992. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 1.88D+03 3.89D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 7.65D+02 6.48D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 1.91D+00 1.86D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 2.01D-03 5.60D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 4.39D-07 9.64D-05. 20 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 6.71D-11 1.68D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 1.76D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.309 -8.133 170.083 -0.006 -0.041 59.615 805.069 -87.863 508.152 -0.204 -0.577 87.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1456.100S Mon Mar 5 23:09:07 2018 -18.80057 -18.80054 -18.79642 -14.21143 -14.19069 -14.06450 -9.98239 -9.98212 -9.98085 -9.94450 -9.94387 -9.94193 -9.93951 -9.93870 -9.93846 -9.93771 -9.93739 -9.93709 -1.10923 -1.07223 -0.95390 -0.90519 -0.82859 -0.81472 -0.76918 -0.72977 -0.71454 -0.70781 -0.67843 -0.62441 -0.59188 -0.57964 -0.56338 -0.53824 -0.51814 -0.49324 -0.48544 -0.46932 -0.46296 -0.46282 -0.45235 -0.42967 -0.42793 -0.42310 -0.41824 -0.40864 -0.40532 -0.39116 -0.36924 -0.35114 -0.34891 -0.33806 -0.33337 -0.30055 -0.28065 -0.27075 -0.26322 -0.26042 -0.25781 -0.25738 -0.24007 -0.23836 -0.23117 -0.15337 -0.12169 -0.06960 -0.06708 -0.05578 -0.02793 0.05211 0.05646 0.07331 0.08049 0.09119 0.09976 0.10911 0.11397 0.11934 0.12648 0.13848 0.14003 0.14709 0.14984 0.15479 0.16785 0.17546 0.19247 0.20388 0.20885 0.22636 0.23995 0.24542 0.24980 0.25143 0.25759 0.27253 0.29097 0.29897 0.30544 0.30971 0.31301 0.31571 0.31948 0.32162 0.32969 0.33172 0.33705 0.34805 0.35801 0.36077 0.36643 0.36708 0.37574 0.37638 0.37950 0.38874 0.39544 0.40486 0.41119 0.42097 0.42717 0.44506 0.44736 0.46132 0.46223 0.48183 0.51510 0.53142 0.53539 0.55039 0.56345 0.57128 0.57871 0.59011 0.59277 0.60109 0.61536 0.61856 0.62493 0.63317 0.65081 0.66175 0.67619 0.68793 0.69506 0.71728 0.73415 0.77791 0.81767 0.83678 0.84344 0.87972 0.88354 0.89298 0.89788 0.92802 0.93718 0.95113 0.96435 0.98571 0.99665 1.02172 1.03002 1.04955 1.08624 1.11441 1.16864 1.19316 1.23811 1.26435 1.29058 1.34588 1.36861 1.42599 1.44318 1.46541 1.51340 1.54331 1.69842 1.74414 22.23298 22.24694 22.51219 22.52091 22.53158 22.54091 22.58926 22.60129 22.64155 22.67895 22.73623 22.73890 31.34016 31.37499 31.54262 41.44682 41.52109 41.55422 1-A. Mulliken charges: 1 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.270554 -0.210106 -0.207987 -0.090384 -0.077973 0.021928 0.194588 0.382383 0.386081 -0.335775 -0.267702 -0.337468 -0.341250 -0.316430 -0.361149 -0.194199 -0.192004 -0.230100 0.260828 0.314602 0.289351 0.288075 0.287062 0.291363 0.238170 0.239643 0.239008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.270554 -0.210106 -0.207987 -0.090384 -0.077973 0.021928 0.194588 0.382383 0.386081 -0.074947 0.046901 -0.048117 -0.053174 -0.029369 -0.069786 0.043972 0.047639 0.008908 0.00000 3.04910382e+00 6.10836048e-01 3.24106194e-03 3.97308815e+02 -8.13320321e+00 1.70082970e+02 -6.17036050e-03 -4.14879375e-02 5.96153379e+01 -1.1386 -0.0008 -0.0008 -0.0006 6.4620 10.3903 33.2570 34.3437 60.5393 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8917 34.2828 60.5375 77.2873 80.3244 129.7633 175.8561 197.9835 220.7988 299.5289 328.2277 367.7643 406.9305 408.0450 417.0334 452.2090 473.2005 510.1662 520.0173 607.3911 612.0544 627.8973 654.9108 666.1157 681.9793 688.5059 747.8081 768.7824 783.9218 823.8640 845.5361 854.3258 854.8353 876.6231 953.7146 989.2951 994.3154 994.5574 995.8601 1003.8255 1008.1100 1018.0539 1073.4480 1080.1810 1093.3272 1110.3079 1163.8203 1172.4238 1173.8745 1208.7587 1220.1473 1224.1466 1292.4730 1306.9953 1346.6380 1359.9585 1396.8464 1400.1863 1424.1848 1451.0306 1460.8000 1467.6466 1570.2030 1599.0517 1600.6903 1603.6466 3139.7669 3153.0301 3167.4331 3168.3543 3178.8263 3188.6855 3191.1195 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