Gaussian 09 GINC-KIMIK2032 CBGUSER 000230282 EM64L-G09RevD.01 4-Jan-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 136.1097 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1/rA:17NN1C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s7;s8s9;s2s5;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11804.inp" -scrdir="/scratch/" chk=000230282.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 000230282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 4 6 12 11 4 5 7 8 6 11 13 9 14 10 15 10 16 17 1.4111 1.399 1.0023 1.1579 1.4337 1.4462 1.4079 1.4089 1.3956 1.4119 1.079 1.3839 1.0891 1.3838 1.085 1.4205 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 5 1 1 3 3 3 6 1 1 5 3 3 9 4 4 10 7 7 10 8 8 9 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 12 12 5 7 7 3 8 8 6 11 11 5 13 13 9 14 14 10 15 15 10 16 16 9 17 17 108.7194 125.5405 125.7401 106.6256 119.3963 133.9781 107.7064 130.3458 121.9478 107.8134 125.7548 126.4318 109.1351 122.3394 128.5255 118.4169 119.8499 121.7332 117.0549 121.1113 121.8339 121.5343 119.976 118.4896 121.6499 119.8431 118.507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 2 2 11 11 5 5 14 14 -1 -2 179.6926 estimate D2E/DX2|estimate D2E/DX2 180.0034 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 6 6 12 12 4 4 12 12 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 3 3 11 11 3 3 14 14 4 4 15 15 7 7 16 16 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 3 8 3 8 5 13 5 13 1 8 1 8 6 11 6 11 9 14 9 14 10 15 10 15 1 13 1 13 10 16 10 16 9 17 9 17 8 17 8 17 0.0009 -179.9977 -179.9953 0.0061 -0.006 179.9988 179.9902 -0.005 0.0043 -179.997 -179.9994 -0.0007 -0.0079 -179.9994 179.9966 0.0051 -0.0013 -179.9923 179.9938 0.0027 -179.9992 -0.0043 0.0024 179.9973 0.0086 -179.9965 -180.0 -0.0051 0.0016 -179.9966 179.9924 -0.0057 -0.0022 179.997 -179.997 0.0021 0.0002 -179.9989 179.9984 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2949 LenP2D= 10948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.04D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01621 0.01663 0.01699 0.01753 0.01792 0.01854 0.01931 0.01970 0.01979 0.02031 0.02073 0.02140 0.02155 0.02194 0.07995 0.13754 0.16000 0.16000 0.16001 0.16002 0.16098 0.21975 0.22526 0.23643 0.24477 0.24644 0.25088 0.34754 0.34817 0.34898 0.35137 0.35437 0.36172 0.36429 0.39489 0.41580 0.41675 0.42615 0.43805 0.44142 0.45331 0.47098 0.47371 0.51022 1.23304 RFO step: Lambda=-2.73569198D-06. 1 2 0.00098838 0.00000053 0.00000042 0.00000003 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.65630 2.62685 1.92415 2.26404 2.71252 2.75586 2.67906 2.66775 2.65213 2.68811 2.05510 2.65924 2.06948 2.66179 2.07018 2.69766 2.06951 2.06987 1.91619 2.18566 2.18134 1.86354 2.08613 2.33352 1.87221 2.27516 2.13582 1.87053 2.21157 2.20109 1.90232 2.12912 2.25175 2.06626 2.10365 2.11327 2.04410 2.12555 2.11353 2.11678 2.08915 2.07725 2.11727 2.08466 2.08125 3.11976 3.14146 0.00003 -3.14156 -3.14156 0.00004 -0.00007 3.14157 3.14152 -0.00003 0.00002 -3.14158 -3.14158 0.00000 -0.00006 3.14159 3.14155 0.00001 -0.00001 -3.14159 3.14157 -0.00001 3.14158 -0.00001 0.00000 -3.14159 0.00008 -3.14156 -3.14157 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00022 -0.00002 -0.00010 -0.00022 0.00003 0.00022 -0.00002 0.00005 -0.00005 -0.00024 0.00006 0.00057 -0.00009 0.00058 -0.00009 -0.00045 0.00005 0.00002 0.00019 -0.00013 -0.00006 0.00007 -0.00007 0.00001 -0.00020 0.00022 -0.00002 0.00003 0.00024 -0.00027 -0.00008 0.00014 -0.00006 0.00014 0.00005 -0.00020 0.00010 0.00010 -0.00021 -0.00006 -0.00005 0.00011 -0.00008 -0.00004 0.00013 -0.00003 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 -0.00006 -0.00017 -0.00001 0.00022 0.00004 0.00003 -0.00022 -0.00023 0.00016 -0.00013 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00018 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00008 -0.00007 0.00004 -0.00006 0.00002 -0.00010 0.00018 -0.00008 0.00008 -0.00009 0.00001 -0.00013 0.00023 -0.00010 -0.00007 0.00024 -0.00017 0.00007 -0.00021 0.00014 0.00002 -0.00022 0.00020 -0.00036 -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 0.00001 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 0.00050 -0.00014 -0.00020 -0.00001 0.00008 0.00064 -0.00013 0.00001 -0.00003 -0.00060 0.00018 0.00128 -0.00028 0.00133 -0.00024 -0.00115 0.00016 0.00005 0.00085 -0.00063 -0.00022 0.00032 -0.00035 0.00003 -0.00080 0.00094 -0.00014 0.00004 0.00107 -0.00111 -0.00041 0.00081 -0.00040 0.00060 0.00058 -0.00118 0.00048 0.00088 -0.00136 -0.00024 -0.00048 0.00073 -0.00034 -0.00047 0.00082 0.00086 0.00063 -0.00008 -0.00008 -0.00001 -0.00001 0.00017 0.00006 0.00010 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00014 0.00001 0.00011 -0.00003 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00019 -0.00007 -0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00044 -0.00031 -0.00021 0.00021 0.00012 0.00067 -0.00035 -0.00022 0.00013 -0.00072 0.00014 0.00129 -0.00030 0.00133 -0.00026 -0.00133 0.00013 0.00003 0.00084 -0.00059 -0.00025 0.00031 -0.00027 -0.00004 -0.00075 0.00088 -0.00012 -0.00006 0.00125 -0.00119 -0.00034 0.00073 -0.00039 0.00047 0.00081 -0.00128 0.00041 0.00112 -0.00153 -0.00017 -0.00070 0.00087 -0.00032 -0.00070 0.00102 0.00050 0.00062 -0.00008 -0.00008 -0.00001 -0.00002 0.00017 0.00006 0.00010 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00014 0.00001 0.00010 -0.00003 0.00001 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00019 -0.00007 -0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.65674 2.62654 1.92394 2.26425 2.71264 2.75653 2.67871 2.66752 2.65225 2.68739 2.05524 2.66052 2.06918 2.66313 2.06992 2.69633 2.06964 2.06990 1.91703 2.18507 2.18108 1.86384 2.08586 2.33348 1.87145 2.27604 2.13569 1.87047 2.21282 2.19990 1.90198 2.12985 2.25136 2.06673 2.10447 2.11199 2.04451 2.12668 2.11200 2.11661 2.08845 2.07812 2.11696 2.08396 2.08227 3.12026 3.14207 -0.00005 3.14154 -3.14157 0.00002 0.00010 -3.14156 -3.14156 -0.00004 -0.00002 3.14157 -3.14159 0.00000 0.00008 -3.14159 -3.14154 -0.00002 0.00000 3.14158 -3.14157 0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00011 3.14155 3.14156 0.00003 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000585 0.000135 0.004444 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.564346e-06 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 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 4 6 12 11 4 5 7 8 6 11 13 9 14 10 15 10 16 17 1.4057 1.3901 1.0182 1.1981 1.4354 1.4583 1.4177 1.4117 1.4034 1.4225 1.0875 1.4072 1.0951 1.4086 1.0955 1.4275 1.0951 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 4 4 6 4 4 5 1 1 3 3 3 6 1 1 5 3 3 9 4 4 10 7 7 10 8 8 9 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 12 12 5 7 7 3 8 8 6 11 11 5 13 13 9 14 14 10 15 15 10 16 16 9 17 17 109.7897 125.2289 124.9814 106.7727 119.5265 133.7008 107.2696 130.3571 122.3733 107.1733 126.7135 126.1132 108.9946 121.9897 129.0156 118.3882 120.5304 121.0815 117.1183 121.7853 121.0964 121.2828 119.6996 119.0176 121.3109 119.4422 119.2469 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A28 2 11 5 14 -1 178.7491 -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 6 6 12 12 4 4 12 12 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 3 3 11 11 3 3 14 14 4 4 15 15 7 7 16 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 3 8 3 8 5 13 5 13 1 8 1 8 6 11 6 11 9 14 9 14 10 15 10 15 1 13 1 13 10 16 10 16 9 17 9 17 8 17 8 0.0014 180.0019 -179.9983 0.0022 -0.0038 -180.0014 -180.0041 -0.0017 0.0013 180.0009 -179.9994 0.0001 -0.0036 -180.0003 -180.0027 0.0006 -0.0003 180.0003 -180.0013 -0.0007 179.9995 -0.0005 0.0001 -180.0 0.0045 180.0019 180.0013 -0.0013 0.0002 180.0003 -180.0003 -0.0002 -0.0001 -180.0001 179.9999 0.0 0.0 179.9999 -180.0001 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15913 0.83116 0.82811 0.72270 0.97598 1.00091 1.14564 0.12325 0.16227 0.45885 1.16033 0.82969 0.94239 0.75269 0.99941 0.89896 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0.0033 -12.0210 32.7912 0.0125 8.3949 -0.4256 0.0066 -0.0048 -1648.7387 -515.4996 -72.7283 123.4946 0.0647 18.8342 -0.0079 0.0524 -0.0205 -355.5464 -278.4716 -134.3583 -0.0174 0.0156 -6.0293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1/rA:17NN1C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s7;s8s9;s2s5;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.834580 0.000000 2.287841 3.674363 0.000000 1.405653 4.885326 1.435404 0.000000 2.274181 2.620410 1.458338 2.322776 0.000000 1.390069 3.637351 2.303268 2.287192 1.403446 0.000000 3.625547 4.130051 1.417698 2.464959 2.644511 3.705686 0.000000 2.557099 6.148553 2.494652 1.411712 3.677501 3.669977 2.890253 0.000000 4.177659 5.537259 2.426337 2.794170 3.850888 4.657925 1.407207 2.472213 0.000000 3.766998 6.396062 2.822641 2.406198 4.249131 4.644029 2.470695 1.408561 1.427539 0.000000 3.650773 1.198078 2.574978 3.706467 1.422487 2.519205 3.290222 5.004498 4.670906 5.370398 0.000000 1.018218 5.746620 3.271529 2.159598 3.252550 2.142890 4.554267 2.917384 4.934592 4.279008 4.584882 0.000000 2.171795 3.863545 3.369512 3.317218 2.252557 1.087513 4.752634 4.656101 5.743787 5.704750 2.942226 2.551474 0.000000 4.475489 3.685871 2.187815 3.463537 2.983636 4.268539 1.095122 3.985371 2.184191 3.467193 3.134401 5.455269 5.227606 0.000000 2.902353 7.075726 3.492475 2.195961 4.515386 4.214867 3.985737 1.095490 3.468940 2.185878 5.901562 2.875219 5.073535 5.080850 0.000000 5.271879 6.153733 3.423132 3.889023 4.787395 5.701249 2.169475 3.451161 1.095136 2.180340 5.427596 6.024868 6.781541 2.515194 4.357552 0.000000 4.699396 7.467249 3.917707 3.405338 5.342806 5.680352 3.451485 2.168073 2.183005 1.095330 6.458981 5.073142 6.722518 4.358278 2.512812 2.493916 0.000000 2.2014400 0.9222587 0.6499658 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= 120 120 120 120 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2946 LenP2D= 10913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.58D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -455.294788693995 -455.286398269201 0.008390424794 -455.383281880438 -0.096883611237 -455.419078114004 -0.035796233566 -455.436623024802 -0.017544910798 -455.440499970848 -0.003876946046 -455.440728948850 -0.000228978002 -455.440739396030 -0.000010447180 -455.440742649769 -0.000003253740 -455.440818315122 -0.000075665352 -455.440818413064 -0.000000097942 -455.440818390770 0.000000022294 -455.440818451260 -0.000000060490 -455.440818458117 -0.000000006857 -455.440818458451 -0.000000000335 -455.440818458470 -0.000000000018 -455.440818458473 -0.000000000003 -455.440818458 17 4.535249901142e+02 -2.095831562803e+03 6.682633684301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194960. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66324972e+00 1.74273680e+00 3.65006617e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.009044275 -0.022794641 -0.000007973 0.072261056 -0.050655509 -0.000010553 -0.002846249 0.009903574 0.000010761 0.002825769 0.004474720 -0.000005760 -0.001092164 -0.000511976 -0.000016445 -0.008226446 0.004391495 0.000016231 0.015142290 -0.002838987 0.000009023 0.009637599 0.015091408 0.000006287 -0.014813395 -0.005594791 -0.000000055 -0.010701958 -0.014188537 -0.000001769 -0.062654496 0.046835272 0.000007427 -0.004062834 0.013538307 -0.000000538 0.004099318 0.004780118 0.000001045 0.001547267 -0.004058369 -0.000005339 -0.005047229 0.005134912 -0.000001094 -0.001386340 -0.003700756 -0.000000908 -0.003726463 0.000193760 -0.000000340 0.072261056 0.017819922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -455.446025633674 -455.446050124342 -0.000024490669 -455.446041666529 0.000008457814 -455.446052943141 -0.000011276613 -455.446054254849 -0.000001311708 -455.446054323568 -0.000000068719 -455.446054332397 -0.000000008829 -455.446054332948 -0.000000000550 -455.446054333052 -0.000000000104 -455.446054333066 -0.000000000014 -455.446054333063 0.000000000004 -455.446054333 11 4.531064940233e+02 -2.087529866104e+03 6.643590946375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194444. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -14.073447 -14.007233 -9.967383 -9.960246 -9.944369 -9.943823 -9.929027 -9.924079 -9.917586 -9.916806 -9.912973 -0.927013 -0.828096 -0.782727 -0.745009 -0.688359 -0.675833 -0.606326 -0.583901 -0.554550 -0.509189 -0.467415 -0.457060 -0.438394 -0.403143 -0.402273 -0.399454 -0.381452 -0.334652 -0.322702 -0.319835 -0.314021 -0.295091 -0.287924 -0.257546 -0.222745 -0.203551 -0.071152 -0.036706 -0.028929 -0.014376 0.030396 0.067903 0.095104 0.096188 0.104828 0.120244 0.122910 0.138195 0.141962 0.159907 0.180803 0.202357 0.205783 0.227220 0.247664 0.248872 0.268061 0.273026 0.280081 0.285862 0.306109 0.327050 0.335511 0.341399 0.343416 0.348719 0.357805 0.376936 0.383137 0.396848 0.400500 0.412338 0.417581 0.418438 0.435777 0.439305 0.475624 0.478666 0.493906 0.511120 0.544992 0.559172 0.578277 0.602303 0.615186 0.630530 0.631498 0.676690 0.695300 0.746312 0.779762 0.804316 0.812912 0.873127 0.900178 0.917989 0.933743 0.965520 0.976571 1.036314 1.082299 1.109670 1.125082 1.158844 1.188384 1.238081 1.278007 1.372301 1.428495 1.450486 22.253198 22.481413 22.553067 22.560030 22.599151 22.646716 22.665494 22.721289 22.771567 31.462331 31.505367 22.045160 22.048145 15.955717 15.954135 15.948277 15.953846 15.952813 15.955370 15.956663 15.955016 15.956376 1.830746 2.213366 1.571023 1.678728 1.680851 1.677180 1.535585 1.558358 1.561056 1.263833 1.637797 1.498599 1.316923 1.324198 1.107412 1.361683 1.396377 1.419809 1.215273 1.422131 1.169016 1.971105 1.511053 1.269138 1.264703 1.415790 1.546604 1.561311 1.595099 1.843527 1.252959 1.792609 1.368658 1.235861 1.196753 1.908842 1.218153 1.305411 1.191431 1.698600 1.468840 1.103438 1.421065 1.656126 1.280581 1.353967 1.255407 1.502310 1.297837 1.806504 1.344274 1.813921 1.993472 1.405766 1.689565 1.371006 1.568379 1.882444 1.883274 1.978802 1.494672 1.814862 2.080710 1.502233 2.108750 2.153413 1.572518 2.127179 2.462421 1.599572 1.925582 1.882112 1.947661 2.849925 2.912894 1.953216 2.034530 2.592331 2.764954 1.910097 2.508480 2.973721 2.750325 3.760182 2.901112 2.967000 2.960972 2.936393 2.904824 3.162176 2.990882 2.734970 2.701172 2.802842 2.720440 2.815272 2.829924 3.830255 3.590985 3.190238 57.412013 57.407619 57.410430 57.404413 57.404493 57.403261 57.398149 57.389986 57.380382 80.072274 80.058601 4.531064940233D+02 PT384.200S Thu Jan 4 14:29:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C H H H H H H -0.407995 -0.020348 0.144812 0.237934 0.237060 -0.347972 -0.372665 -0.345725 -0.235640 -0.206552 -0.240625 0.314694 0.286659 0.255333 0.238458 0.231834 0.230737 0.00000 -9.94382 -9.92903 -9.92408 -9.91759 -9.91681 -9.91297 -0.92701 -0.82810 -0.78273 -0.74501 -0.68836 -0.67583 -0.60633 -0.58390 -0.55455 -0.50919 -0.46741 -0.45706 -0.43839 -0.40314 -0.40227 -0.39945 -0.38145 -0.33465 -0.32270 -0.31983 -0.31402 -0.29509 -0.28792 -0.25755 -0.22275 -0.20355 -0.07115 -0.03671 -0.02893 -0.01438 0.03040 0.06790 0.09510 0.09619 0.10483 0.12024 0.12291 0.13820 0.14196 0.15991 0.18080 0.20236 0.20578 0.22722 0.24766 0.24887 0.26806 0.27303 0.28008 0.28586 0.30611 0.32705 0.33551 0.34140 0.34342 0.34872 0.35780 0.37694 0.38314 0.39685 0.40050 0.41234 0.41758 0.41844 0.43578 0.43931 0.47562 0.47867 0.49391 0.51112 0.54499 0.55917 0.57828 0.60230 0.61519 0.63053 0.63150 0.67669 0.69530 0.74631 0.77976 0.80432 0.81291 0.87313 0.90018 0.91799 0.93374 0.96552 0.97657 1.03631 1.08230 1.10967 1.12508 1.15884 1.18838 1.23808 1.27801 1.37230 1.42850 1.45049 22.25320 22.48141 22.55307 22.56003 22.59915 22.64672 22.66549 22.72129 22.77157 31.46233 31.50537 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 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 -14.07345 -14.00723 -9.96738 -9.96025 -9.94437 -9.94382 -9.92903 -9.92408 -9.91759 -9.91681 -9.91297 -0.92701 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0.76073 0.10094 0.12284 0.23456 1.17433 0.81418 0.74728 0.52768 0.90413 0.93589 0.79191 0.06416 0.12792 0.25540 1.17441 0.81418 0.75427 0.52372 0.91115 0.93021 0.76393 -0.00528 0.11548 0.25295 1.17442 0.81419 0.75557 0.52596 0.93845 0.90194 0.75976 0.12905 -0.03980 0.24869 1.17457 0.81364 0.78366 0.30574 0.90255 0.84142 0.79229 0.18046 0.23266 0.20809 0.49125 0.18932 0.51061 0.20692 0.51291 0.23495 0.51401 0.25279 0.51530 0.25566 0.51536 0.25663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C H H H H H H -0.404781 -0.047156 0.150313 0.250630 0.236432 -0.338255 -0.370252 -0.342885 -0.235003 -0.208231 -0.235085 0.319430 0.282463 0.252138 0.233203 0.229033 0.228005 0.00000 -1.72027585e+00 1.77823980e+00 1.86728107e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3725 4.5198 0.0005 6.2887 -72.9072 -48.7028 -67.6593 7.9283 0.0000 0.0010 -9.8174 14.3870 -4.5695 7.9283 0.0000 0.0010 -81.0332 33.0977 0.0009 -12.6773 33.5179 0.0079 7.8826 -0.0404 0.0035 -0.0036 -1698.1046 -517.7338 -73.5965 127.4481 0.0568 21.4580 -0.0046 0.0553 -0.0181 -362.7058 -286.5831 -135.9018 -0.0117 0.0154 -5.7215 0 -455.4460543 5.131E-9 2.517E-4 -7.2990088,10.6963463,-3.3973375,5.8944699,0.0000054,0.0007236 C01 [X(C9H6N2)] -1.7202758 1.7782398 0.0001867 @ 0.000329032 -0.000049167 -0.000003570 -0.000189454 0.000104894 -0.000005249 -0.000078805 0.000026392 0.000003613 -0.000425078 0.000030225 0.000000040 0.000207483 -0.000278824 -0.000012648 0.000046737 0.000159812 0.000007415 0.000647912 0.000212903 0.000001225 0.000385835 0.000553948 0.000000470 -0.000857419 0.000275467 -0.000000125 -0.000072593 -0.000929236 0.000000004 0.000097647 0.000175950 0.000009705 0.000007268 -0.000109821 -0.000001174 0.000114226 -0.000034656 0.000000714 -0.000156805 0.000006364 -0.000000092 -0.000067961 -0.000153404 -0.000000064 0.000041311 -0.000076774 -0.000000249 -0.000029336 0.000085926 -0.000000017 136.1097 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1/rA:17NN1C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s7;s8s9;s2s5;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230282 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1/rA:17NN1C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s7;s8s9;s2s5;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29013.inp" -scrdir="/scratch/" chk=000230282-Freq.chk nprocshared=4 mem=7GB #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 000230282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000927 0.000251 0.006197 0.001682 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.187262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.6181913478 122 288 122 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1/rA:17NN1C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s7;s8s9;s2s5;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.834581 0.000000 2.287842 3.674364 0.000000 1.405653 4.885327 1.435404 0.000000 2.274182 2.620410 1.458339 2.322777 0.000000 1.390069 3.637351 2.303268 2.287192 1.403446 0.000000 3.625547 4.130052 1.417698 2.464960 2.644510 3.705686 0.000000 2.557099 6.148553 2.494652 1.411712 3.677501 3.669977 2.890254 0.000000 4.177659 5.537259 2.426337 2.794170 3.850888 4.657925 1.407207 2.472213 0.000000 3.766998 6.396062 2.822640 2.406198 4.249131 4.644029 2.470696 1.408561 1.427539 0.000000 3.650773 1.198078 2.574978 3.706468 1.422487 2.519205 3.290222 5.004499 4.670906 5.370398 0.000000 1.018218 5.746620 3.271529 2.159597 3.252550 2.142891 4.554267 2.917383 4.934592 4.279008 4.584882 0.000000 2.171796 3.863545 3.369513 3.317218 2.252558 1.087514 4.752635 4.656102 5.743788 5.704750 2.942227 2.551475 0.000000 4.475489 3.685871 2.187814 3.463537 2.983635 4.268538 1.095121 3.985371 2.184191 3.467193 3.134401 5.455269 5.227606 0.000000 2.902353 7.075726 3.492475 2.195961 4.515387 4.214867 3.985737 1.095490 3.468940 2.185878 5.901562 2.875218 5.073535 5.080850 0.000000 5.271878 6.153733 3.423131 3.889023 4.787395 5.701249 2.169475 3.451161 1.095136 2.180340 5.427596 6.024867 6.781541 2.515194 4.357552 0.000000 4.699396 7.467250 3.917707 3.405338 5.342807 5.680352 3.451486 2.168073 2.183006 1.095331 6.458982 5.073141 6.722519 4.358278 2.512812 2.493916 0.000000 C9H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:9,10,7,8,11,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1/rA:17NN1C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s7;s8s9;s2s5;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 2.2014398 0.9222586 0.6499657 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= 3081 NPrTT= 16180 LenC2= 2946 LenP2D= 10913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.58D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -455.310639298425 -455.293492488464 0.017146809960 -455.379087191167 -0.085594702703 -455.419755742823 -0.040668551656 -455.440663980697 -0.020908237873 -455.445663850219 -0.004999869523 -455.445970387221 -0.000306537002 -455.445983397262 -0.000013010041 -455.445987895457 -0.000004498195 -455.446059594680 -0.000071699223 -455.446059654790 -0.000000060110 -455.446059656136 -0.000000001346 -455.446059708711 -0.000000052575 -455.446059725365 -0.000000016653 -455.446059725771 -0.000000000406 -455.446059725799 -0.000000000028 -455.446059725807 -0.000000000009 -455.446059726 17 4.531064645350e+02 -2.087529763923e+03 6.643590483141e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29194644. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29187524. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.82D-15 1.85D-09 XBig12= 3.66D+02 1.30D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.82D-15 1.85D-09 XBig12= 1.00D+02 2.99D+00. 51 vectors produced by pass 2 Test12= 5.82D-15 1.85D-09 XBig12= 9.18D-01 1.81D-01. 51 vectors produced by pass 3 Test12= 5.82D-15 1.85D-09 XBig12= 5.14D-04 3.49D-03. 42 vectors produced by pass 4 Test12= 5.82D-15 1.85D-09 XBig12= 1.73D-07 8.70D-05. 12 vectors produced by pass 5 Test12= 5.82D-15 1.85D-09 XBig12= 1.64D-11 4.71D-07. 2 vectors produced by pass 6 Test12= 5.82D-15 1.85D-09 XBig12= 1.59D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.830 -2.572 119.047 -0.008 0.004 42.285 310.828 -23.512 279.911 -0.017 0.011 60.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.600S Thu Jan 4 14:31:22 2018 -14.07345 -14.00723 -9.96738 -9.96025 -9.94437 -9.94382 -9.92903 -9.92408 -9.91759 -9.91681 -9.91297 -0.92701 -0.82810 -0.78273 -0.74501 -0.68836 -0.67583 -0.60633 -0.58390 -0.55455 -0.50919 -0.46741 -0.45706 -0.43839 -0.40314 -0.40227 -0.39945 -0.38145 -0.33465 -0.32270 -0.31984 -0.31402 -0.29509 -0.28792 -0.25755 -0.22274 -0.20355 -0.07115 -0.03671 -0.02893 -0.01438 0.03040 0.06790 0.09510 0.09619 0.10483 0.12024 0.12291 0.13820 0.14196 0.15991 0.18080 0.20236 0.20578 0.22722 0.24767 0.24888 0.26806 0.27303 0.28008 0.28587 0.30611 0.32705 0.33551 0.34140 0.34342 0.34872 0.35780 0.37693 0.38314 0.39684 0.40050 0.41234 0.41758 0.41844 0.43578 0.43930 0.47562 0.47866 0.49390 0.51112 0.54499 0.55917 0.57828 0.60230 0.61518 0.63053 0.63150 0.67669 0.69530 0.74631 0.77976 0.80431 0.81291 0.87313 0.90018 0.91799 0.93374 0.96552 0.97658 1.03631 1.08230 1.10967 1.12508 1.15885 1.18838 1.23808 1.27801 1.37230 1.42849 1.45049 22.25320 22.48141 22.55307 22.56003 22.59915 22.64672 22.66549 22.72129 22.77157 31.46233 31.50537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C H H H H H H -0.404797 -0.047158 0.150309 0.250638 0.236432 -0.338252 -0.370241 -0.342890 -0.235008 -0.208230 -0.235079 0.319432 0.282462 0.252137 0.233205 0.229035 0.228004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.085365 -0.047158 0.150309 0.250638 0.236432 -0.055790 -0.118104 -0.109686 -0.005973 0.019774 -0.235079 0.00000 -1.69932047e+00 1.79828423e+00 1.87185457e-04 1.54830365e+02 -2.57175036e+00 1.19046826e+02 -7.90770485e-03 4.25872395e-03 4.22845732e+01 -9.9588 -0.0009 -0.0008 -0.0005 7.0913 9.8482 116.7725 120.2405 214.8796 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 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 116.7664 120.2388 214.8786 267.7367 369.5148 422.2249 483.0898 495.8204 524.3319 566.6854 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