Gaussian 09 GINC-KIMIK2030 CBGUSER 000073954 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,5,6,3,4,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18N2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s1;s3;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27068.inp" -scrdir="/scratch/" chk=000073954.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 8 9 3 4 8 5 10 6 11 7 12 7 13 14 15 16 17 18 1.2995 1.4602 1.3948 1.3948 1.4543 1.3949 1.087 1.3949 1.0867 1.3948 1.0861 1.3949 1.0861 1.086 1.1057 1.0952 1.0952 1.0942 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 8 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 2 1 1 1 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 4 8 8 5 10 10 6 11 11 7 12 12 7 13 13 6 14 14 2 15 15 16 17 18 17 18 18 113.7484 120.0003 120.0111 119.9886 120.0029 120.8597 119.1374 120.0008 121.6242 118.375 119.9967 120.0091 119.9941 119.9962 120.0225 119.9813 120.003 119.9977 119.9993 122.8805 120.2983 116.8212 111.2976 111.2117 109.1099 109.5649 107.75 107.7781 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 9 9 8 8 8 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 11 11 3 3 12 12 4 4 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 9 9 9 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 2 15 16 17 18 5 10 5 10 6 11 6 11 1 15 1 15 7 12 7 12 7 13 7 13 6 14 6 14 5 14 5 14 -179.9595 0.0626 60.3823 -62.0865 179.1567 0.0047 179.9965 -179.9771 0.0147 0.0047 -179.9974 179.9865 -0.0156 -179.9107 0.0679 0.1075 -179.9139 -0.0095 179.9905 179.9986 -0.0014 -0.0095 179.9966 179.9926 -0.0013 0.0047 -179.9953 -179.9953 0.0047 0.0047 -179.9953 179.9987 -0.0013 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 89 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2530 LenP2D= 9253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 9.50D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.01244 0.01916 0.02127 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02221 0.04429 0.09153 0.10075 0.12474 0.15701 0.15967 0.15992 0.16000 0.16000 0.16132 0.16296 0.16808 0.21970 0.21989 0.22371 0.23407 0.24951 0.26405 0.32530 0.33260 0.34215 0.34263 0.35140 0.35174 0.35257 0.35267 0.35277 0.37290 0.39087 0.42179 0.42418 0.45763 0.46224 0.46461 0.49050 0.68152 RFO step: Lambda=-7.01940026D-08. 1 2 3 0.00128025 0.00000169 0.00000000 0.00000076 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D33 2.46647 2.77944 2.68447 2.68820 2.79557 2.66892 2.07444 2.66150 2.06912 2.67196 2.07055 2.67974 2.07094 2.07095 2.10869 2.10615 2.09073 2.09058 2.07407 2.08058 2.08415 2.11846 2.10346 2.08535 2.09438 2.09799 2.06129 2.12390 2.09322 2.09461 2.09535 2.09940 2.09295 2.09083 2.09172 2.09554 2.09592 2.13934 2.13168 2.01216 2.00312 1.90053 1.90002 1.89613 1.89636 1.86269 -3.14002 -0.00019 0.00261 -2.12675 2.13188 0.00002 3.14156 -3.14112 0.00042 -0.00003 -3.14114 3.14110 -0.00001 3.14010 0.00015 -0.00103 -3.14097 -0.00005 3.14153 -3.14159 -0.00001 0.00008 -3.14149 3.14116 -0.00041 0.00009 -3.14149 -3.14149 0.00011 -0.00010 3.14148 3.14147 -0.00014 0.00004 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 -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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00009 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00011 0.00001 0.00006 -0.00002 0.00007 -0.00001 -0.00002 0.00019 0.00038 0.00048 0.00045 0.00001 -0.00002 -0.00005 -0.00007 0.00001 0.00000 0.00006 0.00005 -0.00005 -0.00025 -0.00010 -0.00030 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00010 0.00004 -0.00001 0.00006 -0.00002 0.00000 0.00004 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00006 -0.00022 0.00015 0.00003 0.00003 -0.00004 0.00001 -0.00004 -0.00004 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00006 -0.00006 -0.00003 0.00002 0.00001 0.00004 -0.00004 0.00001 0.00005 0.00010 -0.00015 0.00004 -0.00033 0.00008 0.00021 -0.00024 0.00026 -0.00152 0.00077 -0.00033 -0.00037 -0.00055 0.00010 0.00019 0.00009 0.00018 -0.00013 -0.00014 -0.00012 -0.00013 0.00292 0.00077 0.00292 0.00077 -0.00001 0.00002 -0.00010 -0.00007 0.00008 0.00010 0.00009 0.00011 -0.00005 -0.00012 -0.00008 -0.00015 0.00001 0.00008 -0.00001 0.00006 0.00005 0.00009 0.00002 -0.00001 0.00006 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00013 0.00012 0.00007 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00006 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00004 0.00008 -0.00012 -0.00007 -0.00031 0.00014 0.00018 -0.00017 0.00025 -0.00155 0.00096 0.00006 0.00011 -0.00010 0.00010 0.00018 0.00004 0.00011 -0.00012 -0.00015 -0.00006 -0.00008 0.00288 0.00053 0.00281 0.00046 -0.00003 0.00002 -0.00010 -0.00005 0.00007 0.00009 0.00009 0.00011 -0.00002 -0.00009 -0.00007 -0.00014 0.00000 0.00007 -0.00002 0.00005 2.46651 2.77953 2.68450 2.68820 2.79563 2.66890 2.07444 2.66153 2.06913 2.67199 2.07055 2.67970 2.07094 2.07096 2.10870 2.10618 2.09060 2.09069 2.07414 2.08060 2.08412 2.11846 2.10343 2.08532 2.09444 2.09799 2.06128 2.12391 2.09323 2.09466 2.09530 2.09937 2.09297 2.09084 2.09175 2.09550 2.09593 2.13938 2.13177 2.01204 2.00305 1.90022 1.90016 1.89631 1.89619 1.86295 -3.14157 0.00077 0.00267 -2.12665 2.13178 0.00012 -3.14145 -3.14108 0.00054 -0.00016 -3.14128 3.14104 -0.00009 -3.14021 0.00068 0.00178 -3.14051 -0.00008 3.14155 3.14149 -0.00007 0.00015 -3.14140 3.14126 -0.00029 0.00007 -3.14159 -3.14156 -0.00003 -0.00010 3.14155 3.14145 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.004549 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 8 9 3 4 8 5 10 6 11 7 12 7 13 14 15 16 17 18 1.3052 1.4708 1.4206 1.4225 1.4793 1.4123 1.0977 1.4084 1.0949 1.4139 1.0957 1.4181 1.0959 1.0959 1.1159 1.1145 1.1064 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 2 1 1 1 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 4 8 8 5 10 10 6 11 11 7 12 12 7 13 13 6 14 14 2 15 15 16 17 18 17 18 18 118.8357 119.2082 119.4131 121.3786 120.5193 119.4818 119.9989 120.2059 118.1034 121.6907 119.9328 120.0122 120.055 120.2868 119.9173 119.7959 119.8469 120.0655 120.0876 122.5749 122.1365 115.2885 114.7702 108.8925 108.8631 108.6403 108.6532 106.7245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 11 11 3 3 12 12 4 4 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 8 8 9 9 9 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 2 15 16 17 18 5 10 5 10 6 11 6 11 1 15 1 15 7 12 7 12 7 13 7 13 6 14 6 14 5 14 5 -179.91 -0.0109 0.1496 -121.854 122.1478 0.0011 -180.0017 -179.9729 0.0243 -0.0019 -179.9739 179.9716 -0.0004 -180.0856 0.0089 -0.059 -179.9646 -0.0028 179.9964 180.0 -0.0008 0.0044 -179.9944 179.9754 -0.0234 0.0052 -179.9942 -179.994 0.0066 -0.006 179.9934 179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:9,7,5,6,3,4,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18N2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s1;s3;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.419798 0.000000 3.667529 1.394844 0.000000 2.859267 1.394778 2.415888 0.000000 4.833960 2.416026 1.394902 2.789752 0.000000 4.253414 2.415959 2.789684 1.394920 2.415986 0.000000 5.068237 2.789706 2.415894 2.416026 1.394778 1.394920 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2.181278 1.097748 3.446296 2.179466 3.922168 3.441875 2.707889 4.940787 0.000000 2.592413 2.165625 3.433719 1.094934 3.926694 2.191515 3.454351 2.724855 4.004264 4.335442 0.000000 5.856063 3.451355 2.177905 3.927761 1.095689 3.444663 2.179812 4.680742 7.069068 2.509238 5.022356 0.000000 5.002761 3.446973 3.920313 2.173521 3.442434 1.095892 2.180895 4.701290 6.462295 5.018058 2.530253 4.348687 0.000000 6.227804 3.935171 3.440346 3.443122 2.180101 2.184044 1.095902 5.414341 7.660186 4.347813 4.362598 2.511733 2.512021 0.000000 2.120891 2.200906 2.663488 3.495129 4.073775 4.654670 4.889114 1.115873 2.630674 2.391435 3.822362 4.753264 5.624228 5.964611 0.000000 2.186114 4.049887 4.896956 4.951031 6.280731 6.317841 6.888513 2.570634 1.114525 4.696660 4.769081 7.037686 7.101071 7.984315 2.308584 0.000000 2.107400 4.414575 5.562572 4.876710 6.817715 6.265883 7.118808 3.116200 1.106366 5.654637 4.365881 7.717941 6.842650 8.186729 3.406314 1.804012 0.000000 2.106963 4.414604 5.563043 4.875267 6.817422 6.264022 7.117536 3.117481 1.106285 5.656068 4.363674 7.717923 6.840115 8.185206 3.408802 1.804092 1.775485 0.000000 4.9343879 0.8799788 0.7503205 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2527 LenP2D= 9204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.04D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -364.330567238037 -364.382642578971 -0.052075340934 -364.454624713142 -0.071982134171 -364.322966777466 0.131657935677 -364.452277854625 -0.129311077159 -364.469250146806 -0.016972292181 -364.469262033365 -0.000011886559 -364.469268284976 -0.000006251611 -364.469221458770 0.000046826206 -364.469220978102 0.000000480667 -364.469221582161 -0.000000604058 -364.469221579381 0.000000002780 -364.469221591511 -0.000000012130 -364.469221592024 -0.000000000513 -364.469221592025 -0.000000000001 -364.469221592033 -0.000000000008 -364.469221592 16 3.630864721196e+02 -1.631828302046e+03 5.117739061081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18332081. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83325395e-02 6.59562912e-01 6.17195536e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004999259 -0.005084085 -0.000035704 0.015365447 0.000846067 -0.000035544 -0.005050480 0.012683696 0.000021373 -0.006839185 -0.020941331 -0.000013242 -0.006844714 0.009683561 -0.000010665 0.000613688 -0.009628779 0.000004846 -0.014605416 -0.000727636 -0.000003661 0.001538870 0.003416910 -0.000031268 0.011468733 -0.010634432 0.000139638 0.004429569 0.005847529 0.000000355 0.008407040 0.000413010 0.000001709 -0.004311183 0.004986768 -0.000003975 -0.002072737 -0.006216005 0.000001515 -0.006834634 -0.000966260 0.000003012 -0.002192483 0.007221240 0.000087918 0.003463873 0.006516310 0.005339126 0.003499021 0.006184515 -0.005474320 0.004963850 -0.003601082 0.000008887 0.020941331 0.006357110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.478567421973 -364.478583610891 -0.000016188918 -364.478583203729 0.000000407162 -364.478583793828 -0.000000590099 -364.478583828056 -0.000000034227 -364.478583829061 -0.000000001005 -364.478583829196 -0.000000000135 -364.478583829217 -0.000000000021 -364.478583829212 0.000000000005 -364.478583829 9 3.625458694283e+02 -1.619665503709e+03 5.060173175055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18331207. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -13.995004 -9.938977 -9.916091 -9.915407 -9.910946 -9.910483 -9.909617 -9.907836 -9.903431 -0.839920 -0.776567 -0.694102 -0.676225 -0.633017 -0.563423 -0.545532 -0.500731 -0.457428 -0.429924 -0.412534 -0.387136 -0.384854 -0.383538 -0.373367 -0.345114 -0.334811 -0.305360 -0.300337 -0.279498 -0.228582 -0.212915 -0.197795 -0.076060 -0.038738 0.006355 0.093391 0.097659 0.105901 0.117975 0.123773 0.131346 0.141596 0.162650 0.167170 0.167309 0.177999 0.216428 0.226974 0.232564 0.240550 0.252868 0.269517 0.275926 0.280506 0.296279 0.320631 0.332391 0.332583 0.354579 0.366978 0.385250 0.387813 0.394123 0.398235 0.404839 0.419934 0.439032 0.452352 0.461933 0.481415 0.488105 0.506245 0.552454 0.588091 0.591369 0.610130 0.628459 0.651680 0.676305 0.708230 0.724185 0.860539 0.874083 0.903510 0.907667 0.956096 0.987652 1.011035 1.042259 1.054765 1.059117 1.109420 1.147633 1.167883 1.203235 1.264375 1.320669 1.476440 1.480270 22.282377 22.512510 22.550502 22.554414 22.596249 22.659387 22.683557 22.771924 31.526378 22.047411 15.954766 15.954673 15.957317 15.955069 15.956277 15.956091 15.955941 15.954699 1.913394 1.512518 1.594935 1.609019 1.588864 1.502657 1.470317 1.379808 1.074590 1.333793 1.356311 1.194183 1.018457 1.446950 1.205484 1.241416 0.947946 1.447038 1.372744 1.171005 1.133311 1.332090 1.733861 1.547101 1.376831 1.596516 1.236627 1.180219 1.610522 1.180987 1.274275 1.138486 1.186515 1.220009 0.923769 1.210538 1.173144 1.137748 1.008472 1.423127 1.517890 1.179089 1.151950 1.269153 1.248404 1.609988 1.330283 1.342807 1.806893 1.811775 1.675363 1.684792 1.527805 1.471360 2.248672 2.088256 2.037988 2.210313 2.404785 1.468065 1.838723 1.507029 1.862086 2.379512 2.343758 2.110862 2.167648 3.258416 1.544301 2.707594 2.427183 2.667414 2.613142 3.068147 2.930686 2.968478 2.948838 2.819143 2.846226 2.865548 2.762020 2.513599 2.673941 2.478361 2.611979 2.710039 2.735795 2.685886 2.897667 3.801503 57.411575 57.410898 57.398022 57.401453 57.402052 57.389182 57.396162 57.380279 80.067673 3.625458694283D+02 PT693.100S Tue Jun 6 21:25:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C H H H H H H H H H -0.054958 0.450704 -0.400824 -0.367737 -0.232303 -0.227918 -0.237595 -0.336104 -0.700030 0.234448 0.279819 0.232472 0.233692 0.234691 0.194648 0.223902 0.224850 0.248244 0.00000 -9.91048 -9.90962 -9.90784 -9.90343 -0.83992 -0.77657 -0.69410 -0.67622 -0.63302 -0.56342 -0.54553 -0.50073 -0.45743 -0.42992 -0.41253 -0.38714 -0.38485 -0.38354 -0.37337 -0.34511 -0.33481 -0.30536 -0.30034 -0.27950 -0.22858 -0.21292 -0.19780 -0.07606 -0.03874 0.00635 0.09339 0.09766 0.10590 0.11797 0.12377 0.13135 0.14160 0.16265 0.16717 0.16731 0.17800 0.21643 0.22697 0.23256 0.24055 0.25287 0.26952 0.27593 0.28051 0.29628 0.32063 0.33239 0.33258 0.35458 0.36698 0.38525 0.38781 0.39412 0.39823 0.40484 0.41993 0.43903 0.45235 0.46193 0.48142 0.48810 0.50625 0.55245 0.58809 0.59137 0.61013 0.62846 0.65168 0.67630 0.70823 0.72418 0.86054 0.87408 0.90351 0.90767 0.95610 0.98765 1.01103 1.04226 1.05477 1.05912 1.10942 1.14763 1.16788 1.20323 1.26437 1.32067 1.47644 1.48027 22.28238 22.51251 22.55050 22.55441 22.59625 22.65939 22.68356 22.77192 31.52638 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 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 -13.99500 -9.93898 -9.91609 -9.91541 -9.91095 -9.91048 -9.90962 -9.90784 -9.90343 -0.83992 -0.77657 -0.69410 -0.67622 -0.63302 -0.56342 -0.54553 -0.50073 -0.45743 -0.42992 -0.41253 -0.38714 -0.38485 -0.38354 -0.37337 -0.34511 -0.33481 -0.30536 -0.30034 -0.27950 -0.22858 -0.21292 -0.19780 -0.07606 -0.03874 0.00635 0.09339 0.09766 0.10590 0.11797 0.12377 0.13135 0.14160 0.16265 0.16717 0.16731 0.17800 0.21643 0.22697 0.23256 0.24055 0.25287 0.26952 0.27593 0.28051 0.29628 0.32063 0.33239 0.33258 0.35458 0.36698 0.38525 0.38781 0.39412 0.39823 0.40484 0.41993 0.43903 0.45235 0.46193 0.48142 0.48810 0.50625 0.55245 0.58809 0.59137 0.61013 0.62846 0.65168 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2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15980 0.83034 0.88617 0.75180 0.92302 1.14785 0.82298 -0.04538 0.30723 0.27195 1.17439 0.81398 0.76067 0.41043 0.90544 0.92035 0.77325 -0.13001 -0.26721 0.20791 1.17441 0.81406 0.75367 0.55102 0.92187 0.92971 0.75366 0.07199 0.15666 0.25325 1.17440 0.81403 0.75535 0.56088 0.93638 0.92953 0.73848 0.09288 0.14200 0.22071 1.17442 0.81417 0.75591 0.51786 0.92332 0.92504 0.75697 0.04972 0.06370 0.24400 1.17442 0.81415 0.75603 0.52101 0.91770 0.93356 0.75252 -0.02592 0.12693 0.24810 1.17444 0.81417 0.75811 0.52379 0.93871 0.90951 0.74759 0.14366 -0.01875 0.24108 1.17449 0.81402 0.77413 0.51346 0.91032 0.91437 0.74083 0.03824 0.23138 0.22759 1.17428 0.81437 0.73845 0.70478 0.81052 0.93020 0.94603 0.09945 0.20789 0.23176 0.51525 0.25950 0.51066 0.21454 0.51597 0.25677 0.51576 0.25675 0.51578 0.25525 0.51279 0.29483 0.51075 0.30098 0.50876 0.25229 0.50881 0.25218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C H H H H H H H H H -0.055762 0.430799 -0.380288 -0.364633 -0.225112 -0.218497 -0.232317 -0.338836 -0.657739 0.225249 0.274794 0.227260 0.227486 0.228978 0.192385 0.188277 0.238942 0.239013 0.00000 9.70948063e-03 5.43608044e-01 5.95055050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0247 1.3817 0.1512 1.3902 -42.8750 -48.8969 -57.4737 3.1246 0.2132 0.9021 6.8736 0.8516 -7.7252 3.1246 0.2132 0.9021 -0.8166 -1.8519 0.2911 -11.9580 2.5238 0.6359 3.0796 -2.2344 0.7245 -1.7180 -1416.7206 -310.7033 -72.9739 -10.2867 3.3069 -0.8284 -8.8283 4.6304 -17.0078 -316.0504 -293.9846 -76.0846 -2.4838 3.4210 -6.3408 0 -364.4785838 3.915E-9 2.459E-5 5.1103252,0.6331625,-5.7434877,2.3230461,0.1585404,0.6706952 C01 [X(C8H9N1)] 0.0097095 0.543608 0.0595055 @ -0.000005985 -0.000005541 -0.000049147 -0.000022452 -0.000005504 -0.000037659 -0.000020497 0.000012626 -0.000020274 0.000004196 0.000004062 0.000021754 0.000019666 0.000009736 0.000007603 -0.000015674 0.000001236 0.000001067 0.000017081 -0.000023649 -0.000012303 -0.000000530 0.000014191 0.000108674 0.000078193 -0.000018001 -0.000048905 0.000003132 -0.000003072 -0.000007325 0.000004845 -0.000000061 -0.000002170 -0.000007815 -0.000008924 -0.000006474 0.000001852 -0.000002741 0.000004835 -0.000002550 -0.000003223 0.000003541 -0.000017461 0.000003469 -0.000016159 -0.000017402 0.000005129 0.000022149 -0.000029460 0.000004040 -0.000002105 0.000010860 0.000016227 0.000032899 110.09230000000001 AuxInfo=1/0/N:9,7,5,6,3,4,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18N2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s1;s3;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000073954 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,5,6,3,4,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18N2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s1;s3;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27111.inp" -scrdir="/scratch/" chk=000073954-Freq.chk nprocshared=8 mem=31GB #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 000073954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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| 0.000128 0.000027 0.006381 0.001570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431611e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.6237458733 108 252 108 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,7,5,6,3,4,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18N2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s1;s3;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.443595 0.000000 3.708886 1.420561 0.000000 2.925019 1.422536 2.452314 0.000000 4.900072 2.459757 1.412334 2.832072 0.000000 4.331734 2.454218 2.824423 1.408407 2.450689 0.000000 5.151553 2.839270 2.446798 2.451325 1.413942 1.418057 0.000000 1.305197 1.479350 2.504113 2.530533 3.805376 3.816982 4.318449 0.000000 1.470814 3.785316 4.891190 4.395500 6.190178 5.801413 6.574083 2.391355 0.000000 4.011043 2.181278 1.097749 3.446297 2.179467 3.922168 3.441876 2.707889 4.940788 0.000000 2.592413 2.165625 3.433719 1.094934 3.926694 2.191515 3.454352 2.724855 4.004264 4.335443 0.000000 5.856063 3.451355 2.177906 3.927761 1.095689 3.444663 2.179812 4.680742 7.069068 2.509237 5.022356 0.000000 5.002761 3.446973 3.920313 2.173521 3.442435 1.095893 2.180896 4.701290 6.462294 5.018059 2.530253 4.348688 0.000000 6.227804 3.935171 3.440346 3.443122 2.180102 2.184044 1.095901 5.414341 7.660186 4.347813 4.362598 2.511733 2.512021 0.000000 2.120891 2.200906 2.663488 3.495129 4.073775 4.654669 4.889115 1.115873 2.630673 2.391436 3.822362 4.753264 5.624228 5.964611 0.000000 2.186114 4.049888 4.896956 4.951031 6.280731 6.317840 6.888514 2.570635 1.114526 4.696661 4.769082 7.037686 7.101071 7.984315 2.308584 0.000000 2.107399 4.414575 5.562571 4.876710 6.817715 6.265883 7.118808 3.116199 1.106366 5.654637 4.365881 7.717941 6.842650 8.186729 3.406313 1.804011 0.000000 2.106963 4.414604 5.563042 4.875267 6.817421 6.264021 7.117537 3.117481 1.106284 5.656068 4.363674 7.717923 6.840115 8.185206 3.408801 1.804092 1.775484 0.000000 C8H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,7,5,6,3,4,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18N2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s1;s3;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 4.9343888 0.8799788 0.7503206 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= 2628 NPrTT= 13419 LenC2= 2527 LenP2D= 9204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.04D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -364.352764778448 -364.397939614471 -0.045174836023 -364.460496378480 -0.062556764009 -364.299109773989 0.161386604491 -364.457616515046 -0.158506741057 -364.478563215041 -0.020946699995 -364.478575848205 -0.000012633164 -364.478586301188 -0.000010452983 -364.478586988935 -0.000000687747 -364.478584781158 0.000002207777 -364.478584790602 -0.000000009444 -364.478584827726 -0.000000037124 -364.478584840169 -0.000000012443 -364.478584845924 -0.000000005755 -364.478584846017 -0.000000000093 -364.478584846023 -0.000000000006 -364.478584846025 -0.000000000002 -364.478584846 17 3.625458373617e+02 -1.619665402022e+03 5.060172339409e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18331603. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18326178. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.27D-15 1.75D-09 XBig12= 3.72D+02 1.56D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.27D-15 1.75D-09 XBig12= 9.82D+01 2.35D+00. 54 vectors produced by pass 2 Test12= 4.27D-15 1.75D-09 XBig12= 3.37D-01 9.20D-02. 54 vectors produced by pass 3 Test12= 4.27D-15 1.75D-09 XBig12= 9.35D-05 1.54D-03. 33 vectors produced by pass 4 Test12= 4.27D-15 1.75D-09 XBig12= 9.14D-09 1.19D-05. 4 vectors produced by pass 5 Test12= 4.27D-15 1.75D-09 XBig12= 4.84D-13 1.32D-07. 2 vectors produced by pass 6 Test12= 4.27D-15 1.75D-09 XBig12= 1.88D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.408 -3.825 92.723 -0.019 -0.002 41.593 284.297 -23.010 194.663 -0.055 -0.010 60.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT269.900S Tue Jun 6 21:26:38 2017 -13.99501 -9.93898 -9.91609 -9.91541 -9.91095 -9.91048 -9.90962 -9.90784 -9.90343 -0.83992 -0.77657 -0.69410 -0.67623 -0.63302 -0.56343 -0.54553 -0.50073 -0.45743 -0.42993 -0.41253 -0.38714 -0.38486 -0.38354 -0.37337 -0.34512 -0.33481 -0.30536 -0.30034 -0.27950 -0.22858 -0.21292 -0.19780 -0.07606 -0.03874 0.00635 0.09338 0.09765 0.10590 0.11797 0.12377 0.13134 0.14159 0.16265 0.16716 0.16731 0.17800 0.21643 0.22696 0.23256 0.24054 0.25286 0.26952 0.27586 0.28050 0.29626 0.32063 0.33239 0.33257 0.35456 0.36698 0.38521 0.38783 0.39409 0.39824 0.40486 0.41992 0.43903 0.45234 0.46193 0.48141 0.48809 0.50624 0.55245 0.58809 0.59136 0.61012 0.62845 0.65171 0.67631 0.70823 0.72419 0.86054 0.87408 0.90350 0.90766 0.95607 0.98763 1.01106 1.04224 1.05477 1.05911 1.10937 1.14763 1.16788 1.20320 1.26436 1.32067 1.47643 1.48026 22.28237 22.51250 22.55050 22.55441 22.59624 22.65938 22.68356 22.77192 31.52637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C H H H H H H H H H -0.055750 0.430802 -0.380370 -0.364539 -0.225090 -0.218536 -0.232317 -0.338879 -0.657697 0.225288 0.274774 0.227246 0.227504 0.228983 0.192377 0.188262 0.238938 0.239002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.055750 0.430802 -0.155082 -0.089765 0.002156 0.008969 -0.003334 -0.146502 0.008505 0.00000 1.62661204e-02 5.46688154e-01 7.71354903e-04 1.52408358e+02 -3.82532540e+00 9.27230602e+01 -1.88453487e-02 -2.17860334e-03 4.15934557e+01 -15.1145 -3.2789 -0.0006 -0.0001 0.0005 8.0380 93.3325 135.9388 141.5583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.3013 135.8955 141.5546 211.0232 299.8377 345.1924 406.9020 412.6781 506.9246 614.0128 632.0760 701.2373 769.8578 842.1170 859.5955 926.4098 971.9670 973.0936 987.4351 988.9214 1007.4533 1022.7140 1081.1184 1101.9523 1105.5940 1171.3761 1180.4261 1232.8998 1313.4148 1359.6270 1393.3742 1410.8075 1438.9187 1450.2855 1469.1683 1481.8373 1585.8858 1610.7886 1636.6200 2899.5251 2907.5662 3026.2133 3054.2477 3114.9758 3127.6855 3141.2033 3155.7963 3166.5775 2.6804 1.7243 3.4889 1.7598 2.8687 3.9675 2.8325 4.5056 2.7794 6.4617 5.5650 1.8073 1.6615 4.0363 1.2493 1.3319 1.5403 5.5657 1.3732 6.2968 1.3429 2.1089 1.5711 1.4157 1.4351 1.0633 1.1086 2.1709 1.4360 1.6930 4.4185 1.1836 2.1121 1.0447 1.0824 2.3800 6.2010 6.0106 6.8366 1.0798 1.0504 1.0859 1.0987 1.0873 1.0868 1.0919 1.0958 1.1006 0.0137 0.0188 0.0412 0.0462 0.1520 0.2785 0.2763 0.4521 0.4208 1.4353 1.3100 0.5236 0.5802 1.6865 0.5439 0.6735 0.8574 3.1051 0.7889 3.6282 0.8031 1.2996 1.0819 1.0128 1.0336 0.8596 0.9102 1.9442 1.4595 1.8440 5.0542 1.3880 2.5766 1.2947 1.3765 3.0792 9.1887 9.1885 10.7892 5.3486 5.2321 5.8592 6.0386 6.2158 6.2638 6.3480 6.4299 6.5020 0.1341 9.5304 4.5763 16.7256 1.3348 3.3791 0.1107 2.5797 14.6998 0.0072 6.3415 51.3841 52.6806 4.3387 0.1581 0.0677 17.0194 13.9812 0.0084 0.1664 2.1045 7.3592 7.1639 6.1010 0.1719 0.9636 3.0726 12.1363 9.8950 2.7309 0.5876 4.1272 15.2551 10.1006 25.6789 9.6496 8.9745 3.6531 56.0619 26.5223 186.8146 34.8191 23.2205 8.8857 0.8925 25.7283 22.6607 22.0657 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 0.38 0.00 0.00 0.19 -0.12 0.30 -0.36 0.12 -0.30 -0.36 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 0.01 -0.66 -0.07 -0.42 0.04 0.07 0.43 0.05 -0.11 0.03 0.00 0.00 0.16 0.00 -0.09 0.08 0.00 0.12 0.12 0.00 -0.07 -0.06 0.00 0.15 -0.02 0.00 0.05 -0.11 0.00 0.01 0.14 0.00 -0.05 -0.26 0.00 -0.20 0.12 0.00 0.21 0.20 0.00 -0.16 -0.13 0.00 0.25 -0.06 0.00 0.07 -0.21 0.00 0.10 0.12 -0.01 0.20 -0.31 -0.02 -0.14 -0.39 0.00 -0.14 -0.36 0.00 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.27 0.00 0.00 0.28 -0.30 0.35 -0.41 0.30 -0.35 -0.41 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 0.56 0.00 0.00 -0.36 -0.06 -0.22 -0.01 0.06 0.22 -0.01 0.18 0.21 0.00 0.01 -0.04 0.00 -0.07 -0.08 0.00 -0.11 -0.02 0.00 -0.09 -0.03 0.00 -0.14 0.01 0.00 -0.16 -0.01 0.00 0.07 0.10 0.00 0.27 -0.12 0.00 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