Gaussian 09 GINC-KIMIK2072 CBGUSER 000222232 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.15599999999995 0 1 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9409.inp" -scrdir="/scratch/" chk=000222232.chk nprocshared=4 mem=3GB #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 000222232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 2 2 2 3 3 4 4 5 5 6 6 9 9 9 10 11 8 10 7 9 12 6 10 7 11 8 11 7 8 13 14 15 16 17 1.7475 1.7963 1.3647 1.4752 1.0178 1.4076 1.3031 1.3898 1.3598 1.3492 1.3723 1.4357 1.4224 1.1077 1.1 1.1077 1.083 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 7 8 3 3 7 2 2 4 1 1 5 2 2 2 13 13 14 1 1 3 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 9 12 12 10 11 11 7 8 8 4 6 6 5 6 6 13 14 15 14 15 15 3 16 16 5 17 17 89.7066 122.0276 119.4895 118.4829 111.2748 118.4891 114.3728 127.4254 115.7678 116.8068 119.7382 121.5205 118.7413 126.5057 108.6423 124.852 110.963 110.2048 110.9603 109.038 106.5419 109.0366 114.6085 119.6206 125.7709 126.738 116.5394 116.7226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 9 9 12 12 7 7 7 12 12 12 10 10 6 6 11 11 7 7 11 11 8 8 3 3 8 8 3 3 7 7 1 1 1 1 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 6 6 6 6 8 8 10 10 7 7 7 7 9 9 9 9 9 9 6 6 10 10 7 7 11 11 8 8 11 11 7 7 7 7 8 8 8 8 5 6 3 16 4 6 4 6 13 14 15 13 14 15 7 8 1 16 2 6 5 17 1 6 4 17 2 4 2 4 1 5 1 5 179.9897 -0.0175 0.0251 179.9866 -0.0148 179.9858 -179.986 0.0146 -59.1368 179.9847 59.1096 120.8347 -0.0439 -120.9189 -179.9924 0.0098 -0.024 -179.9828 -179.9976 0.0018 0.0161 179.9721 -179.9966 0.0118 -0.0225 -179.9784 -0.0091 179.9915 179.9887 -0.0107 0.0088 -179.9983 -179.9892 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 3403 NPrTT= 17268 LenC2= 3204 LenP2D= 11286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.84D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.01254 0.01505 0.01669 0.01706 0.01835 0.01958 0.02036 0.02084 0.02150 0.02158 0.04296 0.07242 0.07428 0.10546 0.15569 0.16000 0.16000 0.16002 0.16169 0.16747 0.21748 0.23109 0.24362 0.24992 0.25024 0.25111 0.26304 0.30167 0.32819 0.32843 0.33550 0.33680 0.35086 0.35733 0.38277 0.39159 0.44657 0.45361 0.47572 0.49037 0.51487 0.52646 0.53725 0.64905 RFO step: Lambda=-2.26980386D-06. 1 2 3 0.00146415 0.00000370 0.00000000 0.00000398 0.00000070 0.00000070 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 D34 3.44370 3.46863 2.58043 2.77326 1.93073 2.64906 2.49563 2.59902 2.58031 2.56468 2.58500 2.71550 2.67998 2.08688 2.08238 2.08686 2.05970 2.06748 1.51369 2.14757 2.03137 2.10424 1.92980 2.05120 1.97824 2.20485 2.04347 2.03486 2.09234 2.10445 2.08640 2.19537 1.90543 2.18239 1.93702 1.89888 1.93693 1.90711 1.87642 1.90713 2.03236 2.07891 2.17190 2.23328 2.02453 2.02537 3.13933 -0.00499 0.00655 -3.14115 0.00023 3.14126 -3.14128 -0.00025 -1.04325 3.14102 1.04214 2.09825 -0.00066 -2.09954 -3.13938 0.00164 -0.00593 -3.14105 3.14072 -0.00032 0.00172 3.13938 3.13958 0.00113 -0.00207 -3.13974 -0.00044 3.14060 -3.14147 -0.00043 0.00320 -3.14109 -3.13890 -0.00001 -0.00005 -0.00024 -0.00012 0.00000 -0.00004 0.00007 0.00011 0.00003 -0.00003 -0.00009 -0.00008 -0.00010 0.00027 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00010 -0.00002 0.00007 -0.00004 -0.00001 0.00008 0.00006 0.00010 -0.00007 -0.00003 -0.00001 0.00004 -0.00003 0.00009 -0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00002 0.00002 0.00010 0.00024 -0.00033 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00011 0.00031 -0.00004 0.00004 0.00002 -0.00010 0.00014 0.00009 -0.00007 0.00012 -0.00011 0.00000 0.00002 0.00000 0.00003 -0.00013 0.00001 -0.00014 0.00000 -0.00084 0.00102 0.00033 0.00021 0.00006 -0.00007 0.00022 0.00019 -0.00010 0.00061 -0.00004 -0.00040 0.00031 -0.00012 0.00005 -0.00012 -0.00002 0.00009 -0.00013 0.00035 -0.00038 0.00003 -0.00034 -0.00007 -0.00018 -0.00020 0.00019 0.00001 -0.00035 0.00021 0.00014 -0.00016 0.00026 -0.00010 -0.00014 -0.00008 -0.00011 0.00011 0.00013 0.00010 0.00002 0.00045 -0.00046 0.00020 0.00001 -0.00020 0.00193 0.00423 -0.00556 -0.00038 -0.00025 0.00024 -0.00022 0.00027 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 -0.00185 -0.00141 0.00504 -0.00045 0.00080 0.00032 -0.00160 0.00202 0.00166 -0.00100 0.00189 -0.00173 0.00035 0.00083 -0.00010 0.00039 -0.00271 -0.00042 -0.00230 -0.00002 0.00060 -0.00185 -0.00054 -0.00024 -0.00013 0.00021 -0.00022 -0.00016 0.00005 -0.00084 -0.00003 0.00034 0.00003 0.00015 -0.00006 0.00015 0.00006 -0.00018 0.00040 -0.00054 0.00079 -0.00026 0.00047 0.00024 0.00036 0.00048 -0.00047 -0.00001 0.00036 -0.00011 -0.00025 0.00035 -0.00036 0.00001 0.00018 0.00003 0.00018 -0.00007 -0.00027 -0.00007 -0.00003 -0.00065 0.00069 -0.00035 0.00006 0.00030 0.00044 0.00104 -0.00136 -0.00008 -0.00002 0.00007 -0.00002 0.00006 0.00003 -0.00002 -0.00007 0.00004 -0.00001 -0.00006 -0.00052 -0.00033 0.00122 -0.00013 0.00003 -0.00006 0.00002 -0.00001 0.00057 -0.00012 0.00007 0.00010 0.00011 0.00020 -0.00008 0.00001 -0.00068 -0.00009 -0.00050 0.00009 -0.00023 -0.00083 -0.00022 -0.00003 -0.00008 0.00013 0.00000 0.00003 -0.00005 -0.00023 -0.00006 -0.00006 0.00034 0.00003 -0.00001 0.00003 0.00005 -0.00009 0.00027 -0.00018 0.00041 -0.00023 0.00013 0.00017 0.00018 0.00027 -0.00028 0.00000 0.00001 0.00009 -0.00010 0.00020 -0.00010 -0.00009 0.00004 -0.00005 0.00007 0.00004 -0.00014 0.00003 0.00000 -0.00021 0.00022 -0.00015 0.00007 0.00010 0.00237 0.00528 -0.00692 -0.00046 -0.00027 0.00031 -0.00025 0.00033 0.00008 0.00003 -0.00002 0.00006 0.00001 -0.00004 -0.00237 -0.00173 0.00626 -0.00059 0.00083 0.00026 -0.00157 0.00201 0.00223 -0.00112 0.00195 -0.00163 0.00046 0.00104 -0.00018 0.00040 -0.00338 -0.00051 -0.00280 0.00007 3.44346 3.46781 2.58022 2.77323 1.93066 2.64919 2.49563 2.59904 2.58026 2.56445 2.58494 2.71544 2.68032 2.08691 2.08236 2.08689 2.05974 2.06739 1.51396 2.14739 2.03177 2.10402 1.92993 2.05138 1.97842 2.20512 2.04320 2.03486 2.09235 2.10454 2.08629 2.19556 1.90533 2.18229 1.93706 1.89884 1.93700 1.90714 1.87628 1.90716 2.03236 2.07870 2.17213 2.23313 2.02460 2.02546 -3.14148 0.00028 -0.00037 3.14158 -0.00004 3.14157 -3.14153 0.00008 -1.04318 3.14106 1.04212 2.09831 -0.00064 -2.09958 3.14143 -0.00009 0.00033 3.14155 3.14155 -0.00006 0.00015 3.14139 -3.14138 0.00001 -0.00012 -3.14137 0.00002 -3.14155 3.14154 -0.00003 -0.00018 3.14158 3.14148 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000091 0.009657 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.575984e-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 2 2 2 3 3 4 4 5 5 6 6 9 9 9 10 11 8 10 7 9 12 6 10 7 11 8 11 7 8 13 14 15 16 17 1.8223 1.8355 1.3655 1.4675 1.0217 1.4018 1.3206 1.3753 1.3654 1.3572 1.3679 1.437 1.4182 1.1043 1.1019 1.1043 1.0899 1.0941 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 9 6 7 8 3 3 7 2 2 4 1 1 5 2 2 2 13 13 14 1 1 3 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 9 12 12 10 11 11 7 8 8 4 6 6 5 6 6 13 14 15 14 15 15 3 16 16 5 17 17 86.7281 123.047 116.3887 120.5643 110.5694 117.5253 113.3448 126.3285 117.0825 116.589 119.8823 120.576 119.5417 125.7853 109.1729 125.0415 110.9828 108.7979 110.9779 109.2692 107.5109 109.2705 116.4456 119.1126 124.4408 127.9576 115.997 116.045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 8 8 9 9 12 12 7 7 7 12 12 12 10 10 6 6 11 11 7 7 11 11 8 8 3 3 8 8 3 3 7 1 1 1 1 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 6 6 6 8 8 10 10 7 7 7 7 9 9 9 9 9 9 6 6 10 10 7 7 11 11 8 8 11 11 7 7 7 7 8 8 8 5 6 3 16 4 6 4 6 13 14 15 13 14 15 7 8 1 16 2 6 5 17 1 6 4 17 2 4 2 4 1 5 1 -180.1298 -0.2861 0.3754 180.0256 0.013 179.9809 -179.9823 -0.0143 -59.7741 179.9673 59.7101 120.221 -0.0376 -120.2948 180.1265 0.0939 -0.3395 180.031 179.9501 -0.0182 0.0984 179.8734 -180.1154 0.0649 -0.1188 -179.8936 -0.0252 -180.0571 180.0073 -0.0247 0.1835 180.0286 180.1541 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15599999999995 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.020806 0.000000 2.621891 3.005029 0.000000 4.479715 2.382406 3.770662 0.000000 2.771153 4.210786 3.675581 2.442333 0.000000 2.581942 2.443883 1.407643 2.431470 2.457016 0.000000 3.941694 1.364725 2.549361 1.389842 2.846264 1.435737 0.000000 1.747535 3.702340 2.397019 2.746022 1.349153 1.422444 2.434489 0.000000 6.385814 1.475198 4.480207 2.836817 5.132767 3.810506 2.484762 4.917364 0.000000 1.796344 4.275836 1.303073 4.650873 3.841256 2.238426 3.622486 2.499715 5.746913 0.000000 3.972403 3.610923 4.129610 1.359842 1.372336 2.729600 2.363012 2.287277 4.196641 4.668512 0.000000 5.067022 1.017836 2.680067 3.302826 4.805388 2.638111 2.065439 4.040062 2.155071 3.980687 4.425087 0.000000 6.670588 2.138340 4.982852 2.823026 5.162375 4.172874 2.813553 5.123469 1.107718 6.197149 4.113231 2.893789 0.000000 7.140511 2.122999 4.972470 3.917354 6.145688 4.566643 3.382849 5.798282 1.100004 6.273684 5.274853 2.344564 1.797772 0.000000 6.670450 2.138311 4.983097 2.822442 5.161893 4.172845 2.813341 5.123236 1.107724 6.197404 4.112683 2.894167 1.775615 1.797761 0.000000 2.514560 5.115480 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N 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 0.74107 1.22731 0.97814 1.00679 1.09834 0.82862 1.79787 1.79279 1.80572 0.20993 0.21059 0.20938 0.70527 0.64055 0.79645 0.44931 0.32395 0.82552 1.15909 0.83124 0.82001 0.71102 0.95298 0.98647 1.18335 0.08854 0.15877 0.46170 1.15974 0.83036 0.88629 0.73135 0.98867 1.07600 0.86734 -0.04485 0.23120 0.28024 1.15971 0.83038 0.88282 0.73866 1.14216 0.91102 0.88477 0.25956 -0.07300 0.31982 1.15973 0.83037 0.88540 0.73842 1.01581 1.03988 0.88053 0.02813 0.10604 0.28959 1.17425 0.81403 0.75700 0.32515 0.91390 0.84129 0.87222 -0.11077 0.07125 0.23768 1.17440 0.81409 0.77616 0.26240 0.90213 0.86930 0.77981 0.08922 -0.04467 0.18228 1.17428 0.81404 0.75426 0.58797 0.87434 0.92509 0.82222 0.05803 0.10775 0.26776 1.17426 0.81443 0.73491 0.68859 0.75884 0.95675 0.96688 0.08330 0.19144 0.23327 1.17446 0.81408 0.78041 0.60398 0.89695 0.89144 0.80088 0.09322 0.17110 0.25686 1.17449 0.81422 0.78363 0.48418 0.84872 0.95322 0.74529 0.20933 0.15216 0.20801 0.48905 0.17127 0.50717 0.23966 0.51264 0.27383 0.50717 0.23963 0.50930 0.21160 0.51031 0.24530 -1.6209 -3.2137 0.0000 3.5993 -62.0164 -70.2772 -72.6039 -1.3098 -0.0025 -0.0008 6.2827 -1.9780 -4.3047 -1.3098 -0.0025 -0.0008 -62.6400 -2.0674 -0.0131 -25.3889 -38.5016 -0.0050 -17.3482 3.3900 -0.0077 0.0087 -1666.1389 -711.9103 -83.6729 -0.3600 0.1141 -31.0546 0.0014 0.1400 -0.0014 -379.7171 -322.3632 -148.1248 -0.0067 0.0434 0.5101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15599999999995 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.078804 0.000000 2.696719 2.962405 0.000000 4.559874 2.372239 3.753146 0.000000 2.838167 4.211392 3.688775 2.456285 0.000000 2.651350 2.434293 1.401821 2.430095 2.462396 0.000000 4.014013 1.365506 2.533122 1.375341 2.845919 1.436978 0.000000 1.822325 3.691208 2.405526 2.750795 1.357170 1.418186 2.429081 0.000000 6.452777 1.467544 4.429577 2.851266 5.154687 3.805102 2.490761 4.919336 0.000000 1.835521 4.252359 1.320631 4.652873 3.861515 2.238311 3.621382 2.511612 5.718413 0.000000 4.033144 3.599106 4.111986 1.365440 1.367921 2.715162 2.343445 2.276937 4.216345 4.665025 0.000000 5.052422 1.021699 2.568925 3.273636 4.759049 2.570810 2.036821 3.971610 2.173119 3.886475 4.379385 0.000000 6.754842 2.129293 4.942226 2.853725 5.203130 4.178363 2.825737 5.141734 1.104327 6.180692 4.154513 2.902879 0.000000 7.169349 2.100039 4.879618 3.926018 6.151106 4.532373 3.373012 5.773994 1.101947 6.199663 5.286325 2.347858 1.799167 0.000000 6.753520 2.129228 4.942643 2.853004 5.202477 4.178197 2.825255 5.141389 1.104320 6.181786 4.154178 2.903167 1.781276 1.799175 0.000000 2.550260 5.078862 2.135458 5.713490 4.913954 3.285246 4.615607 3.577363 6.540624 1.089944 5.754397 4.548513 7.048268 6.896269 7.049513 0.000000 4.921920 4.459542 5.205817 2.090696 2.093424 3.809167 3.317630 3.265275 4.813980 5.719931 1.094065 5.324213 4.609659 5.913903 4.608391 6.805987 0.000000 1.9158749 0.7559574 0.5439363 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= 128 128 128 128 128 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= 3403 NPrTT= 17268 LenC2= 3196 LenP2D= 11275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -848.480611788283 -848.429189759663 0.051422028620 -848.598153651708 -0.168963892045 -848.602053246069 -0.003899594361 -848.631135350792 -0.029082104722 -848.633218661784 -0.002083310993 -848.633481183995 -0.000262522211 -848.633509673940 -0.000028489945 -848.633514320210 -0.000004646270 -848.633442786504 0.000071533706 -848.633442416330 0.000000370173 -848.633442963112 -0.000000546782 -848.633443009131 -0.000000046019 -848.633443015844 -0.000000006713 -848.633443016154 -0.000000000310 -848.633443016189 -0.000000000035 -848.633443016183 0.000000000006 -848.633443016188 -0.000000000005 -848.633443016 18 8.457551730812e+02 -3.314211181094e+03 9.603301484095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37710246e-01 -1.26436204e+00 -8.14752647e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.043349733 0.008198751 0.000014342 -0.011969689 0.003881734 0.000009722 -0.027856655 -0.004288603 0.000032519 -0.005386654 -0.010444118 0.000015351 -0.003349123 0.013838709 0.000023956 -0.002300997 -0.005679360 -0.000001161 0.003735075 0.007154057 0.000008137 -0.024570457 -0.002315147 -0.000005696 0.000232358 0.006471590 -0.000008200 0.006950809 0.001085201 -0.000051886 0.006669138 -0.002019224 -0.000075785 0.006038675 -0.000521551 -0.000003715 0.001120934 -0.001517556 -0.001061726 0.001703634 -0.002299978 -0.000000723 0.001125114 -0.001522723 0.001067526 0.002036807 -0.003816196 0.000009654 0.002471298 -0.006205585 0.000027685 0.043349733 0.009084978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.637953625361 -848.637977519655 -0.000023894294 -848.637975816033 0.000001703621 -848.637978484099 -0.000002668065 -848.637978519034 -0.000000034935 -848.637978541478 -0.000000022445 -848.637978543346 -0.000000001868 -848.637978543654 -0.000000000308 -848.637978543661 -0.000000000007 -848.637978543680 -0.000000000020 -848.637978544 10 8.455949191500e+02 -3.306289032505e+03 9.564618913562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 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 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 -88.134875 -14.043269 -14.035507 -14.012066 -14.007861 -10.002958 -9.984171 -9.980542 -9.972241 -9.960162 -9.938261 -7.735943 -5.757289 -5.753563 -5.747713 -0.933733 -0.899540 -0.880224 -0.813437 -0.736727 -0.720090 -0.653798 -0.615297 -0.572778 -0.556390 -0.512617 -0.488387 -0.454616 -0.424031 -0.423043 -0.418605 -0.394383 -0.386001 -0.364957 -0.350397 -0.347663 -0.321004 -0.266996 -0.263914 -0.253410 -0.246605 -0.209840 -0.205865 -0.089007 -0.057242 -0.035034 -0.026545 0.029036 0.055342 0.082733 0.086235 0.114898 0.119288 0.145810 0.156610 0.173628 0.177262 0.179067 0.201374 0.212813 0.222642 0.237157 0.255535 0.260058 0.266307 0.274321 0.279786 0.290670 0.304284 0.310302 0.324171 0.337321 0.354233 0.357711 0.391259 0.401829 0.411714 0.422753 0.444019 0.467022 0.490041 0.505197 0.518159 0.531663 0.560857 0.565597 0.582647 0.592064 0.613525 0.621107 0.626617 0.671360 0.679461 0.688897 0.702138 0.748013 0.797036 0.807892 0.849543 0.867365 0.876727 0.920476 0.946052 1.030716 1.047399 1.053658 1.084048 1.110370 1.144570 1.188526 1.228504 1.340198 1.395896 1.418658 1.509785 5.070660 5.094032 5.185438 7.397972 22.319760 22.450391 22.469127 22.533326 22.572551 22.681920 31.467399 31.491912 31.518436 31.544574 191.653377 121.095936 22.045986 22.046394 22.046088 22.045861 15.955788 15.953654 15.954720 15.956238 15.952068 15.958340 18.392660 17.455834 17.460136 17.470549 1.788260 1.914729 1.931356 2.116396 2.256234 1.805814 1.633391 1.735899 1.760651 1.652441 1.585343 1.619363 1.678147 1.568956 1.080616 1.555356 1.098310 1.589846 1.190067 1.313945 1.928232 1.361842 1.996473 1.525589 1.722983 1.952554 1.951589 1.692828 1.748986 1.920170 1.893929 2.103592 2.505534 1.443639 2.185099 1.336483 1.626578 1.140897 1.511020 1.708851 1.001632 1.551414 1.460263 1.575223 1.845519 1.293184 1.342471 1.314427 1.763017 1.446482 1.701859 1.343639 2.115617 1.327154 2.033742 1.433230 1.354459 1.436837 2.393902 2.703383 2.139503 2.694997 2.953369 1.539936 2.738791 2.846762 2.276335 2.316996 2.121232 2.525879 3.697621 2.079743 2.412309 2.736582 2.158648 2.427222 2.130546 1.914592 2.425313 2.047691 2.502972 2.774146 2.429479 2.687140 2.936110 2.760362 2.885429 2.474677 2.772566 2.499844 2.818377 2.793156 2.786707 2.691786 2.752129 2.670895 3.880953 3.926836 4.101209 4.096141 13.838242 13.890118 13.869515 29.771102 57.409720 57.400894 57.397476 57.392002 57.404085 57.392064 80.070580 80.070113 80.070250 80.070886 495.249660 8.455949191500D+02 PT381.300S 2017-11-30T23:13:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N N N C C C C C C H H H H H H 0.352379 -0.353168 -0.006342 -0.055897 0.026107 0.104017 0.194878 -0.385751 -0.602670 -0.483368 -0.373249 0.339672 0.253167 0.213528 0.253204 0.279105 0.244387 0.00000 -10.00296 -9.98417 -9.98054 -9.97224 -9.96016 -9.93826 -7.73594 -5.75729 -5.75356 -5.74771 -0.93373 -0.89954 -0.88022 -0.81344 -0.73673 -0.72009 -0.65380 -0.61530 -0.57278 -0.55639 -0.51262 -0.48839 -0.45462 -0.42403 -0.42304 -0.41860 -0.39438 -0.38600 -0.36496 -0.35040 -0.34766 -0.32100 -0.26700 -0.26391 -0.25341 -0.24661 -0.20984 -0.20586 -0.08901 -0.05724 -0.03503 -0.02655 0.02904 0.05534 0.08273 0.08624 0.11490 0.11929 0.14581 0.15661 0.17363 0.17726 0.17907 0.20137 0.21281 0.22264 0.23716 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-0.04690 -0.04115 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74110 1.22725 0.97889 1.00652 1.10116 0.84462 1.79627 1.79200 1.80597 0.21050 0.21103 0.20963 0.68009 0.62526 0.79516 0.47327 0.35026 0.84485 1.15908 0.83124 0.81993 0.71040 0.95514 0.98562 1.18309 0.08415 0.16628 0.46209 1.15978 0.83032 0.88899 0.74351 0.98330 1.06625 0.86931 -0.03105 0.22027 0.28535 1.15972 0.83036 0.88420 0.73945 1.13626 0.91736 0.88539 0.25439 -0.07552 0.31656 1.15976 0.83033 0.88834 0.74585 1.01121 1.03658 0.88005 0.02867 0.10486 0.29152 1.17424 0.81403 0.75819 0.31472 0.91427 0.84613 0.87107 -0.12460 0.05926 0.23653 1.17439 0.81407 0.77771 0.25210 0.90273 0.87457 0.78091 0.09721 -0.04506 0.18315 1.17437 0.81403 0.75012 0.61303 0.84691 0.91689 0.81320 0.06253 0.10895 0.26457 1.17425 0.81443 0.73570 0.68736 0.75822 0.95956 0.96867 0.08099 0.18978 0.23081 1.17454 0.81407 0.77904 0.61919 0.88099 0.88403 0.78600 0.08814 0.18154 0.25954 1.17448 0.81421 0.78448 0.47829 0.84970 0.95728 0.74497 0.21067 0.15742 0.20843 0.48758 0.17111 0.50861 0.23886 0.51203 0.27529 0.50861 0.23883 0.50695 0.22048 0.51476 0.23767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N N N C C C C C C H H H H H H 0.306158 -0.357034 -0.016013 -0.048176 0.022836 0.136162 0.188208 -0.364605 -0.599757 -0.467067 -0.379936 0.341311 0.252530 0.212685 0.252560 0.272566 0.247571 0.00000 -6.21824991e-01 -1.26055747e+00 -1.61520116e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5805 -3.2040 -0.0041 3.5726 -62.4905 -70.2227 -72.7944 -1.2727 -0.0050 -0.0051 6.0120 -1.7201 -4.2919 -1.2727 -0.0050 -0.0051 -63.4814 -4.0978 0.1141 -24.2821 -37.5814 0.0064 -18.5421 3.0570 0.0237 -0.0119 -1692.7407 -716.6706 -84.0932 2.1369 0.4462 -34.4605 -0.0607 0.5667 -0.0290 -386.2188 -326.7247 -149.1651 -0.0713 0.2122 0.6076 0 -848.6379785 7.614E-9 1.835E-4 4.469788,-1.2788861,-3.1909019,-0.9462088,-0.0036807,-0.0038204 C01 [X(C6H6N4S1)] -0.621825 -1.2605575 -0.0016152 @ -0.000168474 -0.000274610 0.000449434 0.000161389 0.000054385 -0.000031099 -0.000027637 -0.000069383 0.000423199 0.000098850 0.000016403 0.000090517 -0.000122527 -0.000148879 0.000098118 -0.000357215 -0.000157508 0.000003681 -0.000024010 -0.000111372 0.000103311 0.000291593 0.000356823 -0.000311630 -0.000009144 -0.000003073 -0.000007103 0.000158359 0.000243050 -0.000620381 0.000007712 0.000109762 -0.000364875 -0.000072711 0.000021810 0.000002203 -0.000000006 0.000021757 -0.000014003 0.000007444 -0.000004443 -0.000001265 -0.000007034 0.000018252 0.000016983 0.000038752 -0.000023588 0.000027343 0.000024659 -0.000049384 0.000135567 160.15599999999995 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222232 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.15599999999995 0 1 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9785.inp" -scrdir="/scratch/" chk=000222232-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 000222232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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| 0.000620 0.000183 0.009050 0.001981 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.606532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.5942108306 130 300 130 43 43 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 0 160.15599999999995 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.078805 0.000000 2.696720 2.962405 0.000000 4.559874 2.372239 3.753145 0.000000 2.838167 4.211393 3.688776 2.456284 0.000000 2.651351 2.434293 1.401821 2.430094 2.462396 0.000000 4.014014 1.365506 2.533123 1.375340 2.845920 1.436979 0.000000 1.822326 3.691209 2.405526 2.750794 1.357170 1.418186 2.429081 0.000000 6.452777 1.467543 4.429577 2.851266 5.154687 3.805102 2.490761 4.919335 0.000000 1.835522 4.252359 1.320631 4.652873 3.861515 2.238310 3.621382 2.511612 5.718413 0.000000 4.033144 3.599106 4.111986 1.365439 1.367921 2.715162 2.343445 2.276937 4.216344 4.665025 0.000000 5.052422 1.021700 2.568925 3.273637 4.759049 2.570810 2.036821 3.971611 2.173119 3.886474 4.379385 0.000000 6.754842 2.129293 4.942225 2.853726 5.203130 4.178362 2.825736 5.141734 1.104327 6.180691 4.154513 2.902879 0.000000 7.169349 2.100038 4.879617 3.926018 6.151107 4.532373 3.373012 5.773993 1.101947 6.199662 5.286325 2.347858 1.799167 0.000000 6.753521 2.129228 4.942642 2.853004 5.202477 4.178197 2.825255 5.141389 1.104320 6.181786 4.154177 2.903167 1.781277 1.799176 0.000000 2.550260 5.078862 2.135458 5.713489 4.913954 3.285246 4.615607 3.577363 6.540623 1.089944 5.754397 4.548513 7.048268 6.896268 7.049513 0.000000 4.921921 4.459542 5.205817 2.090696 2.093425 3.809167 3.317630 3.265276 4.813980 5.719931 1.094065 5.324214 4.609659 5.913903 4.608390 6.805987 0.000000 C6H6N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15599999999995 AuxInfo=1/0/N:9,11,10,6,7,8,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17SNN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s3;s2s4s6;s1s5s6;s2;s1s3;s4s5;s2;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.9158747 0.7559574 0.5439362 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= 3403 NPrTT= 17268 LenC2= 3196 LenP2D= 11275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -848.485372861137 -848.396114902991 0.089257958146 -848.596667466054 -0.200552563063 -848.602860916823 -0.006193450768 -848.635232357335 -0.032371440513 -848.637694396535 -0.002462039200 -848.638014257280 -0.000319860745 -848.638044972119 -0.000030714839 -848.638052449022 -0.000007476904 -848.637981406805 0.000071042218 -848.637980982591 0.000000424214 -848.637981602082 -0.000000619491 -848.637981648552 -0.000000046470 -848.637981657249 -0.000000008697 -848.637981657923 -0.000000000674 -848.637981657969 -0.000000000046 -848.637981657982 -0.000000000013 -848.637981657979 0.000000000003 -848.637981658 18 8.455949032246e+02 -3.306288927264e+03 9.564618315511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386108. 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= 8515 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= 6.93D-15 1.85D-09 XBig12= 4.42D+02 1.40D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.93D-15 1.85D-09 XBig12= 1.75D+02 2.51D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 9.41D-01 1.72D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 1.42D-03 7.47D-03. 44 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 3.94D-07 9.07D-05. 11 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 3.18D-11 7.78D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 3.62D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.641 3.222 119.927 -0.005 0.028 46.294 339.180 -8.296 277.212 -0.002 0.080 69.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT448.400S 2017-11-30T23:15:22.000+01:00 -88.13487 -14.04327 -14.03551 -14.01207 -14.00786 -10.00296 -9.98417 -9.98054 -9.97224 -9.96016 -9.93826 -7.73594 -5.75729 -5.75356 -5.74771 -0.93373 -0.89954 -0.88022 -0.81344 -0.73673 -0.72009 -0.65380 -0.61530 -0.57278 -0.55639 -0.51262 -0.48839 -0.45462 -0.42403 -0.42304 -0.41861 -0.39438 -0.38600 -0.36496 -0.35040 -0.34766 -0.32100 -0.26700 -0.26391 -0.25341 -0.24661 -0.20984 -0.20586 -0.08901 -0.05724 -0.03503 -0.02655 0.02904 0.05534 0.08273 0.08624 0.11490 0.11929 0.14581 0.15661 0.17363 0.17726 0.17907 0.20137 0.21281 0.22264 0.23716 0.25553 0.26006 0.26631 0.27432 0.27978 0.29067 0.30428 0.31030 0.32417 0.33732 0.35423 0.35771 0.39126 0.40183 0.41171 0.42275 0.44402 0.46702 0.49004 0.50520 0.51816 0.53166 0.56086 0.56560 0.58265 0.59206 0.61352 0.62111 0.62661 0.67136 0.67946 0.68890 0.70213 0.74801 0.79704 0.80789 0.84954 0.86736 0.87673 0.92048 0.94605 1.03072 1.04740 1.05366 1.08405 1.11037 1.14457 1.18853 1.22850 1.34020 1.39589 1.41866 1.50978 5.07066 5.09403 5.18544 7.39797 22.31976 22.45039 22.46913 22.53333 22.57255 22.68192 31.46740 31.49191 31.51844 31.54457 191.65338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N N N C C C C C C H H H H H H 0.306163 -0.357029 -0.016012 -0.048176 0.022837 0.136169 0.188201 -0.364609 -0.599747 -0.467071 -0.379943 0.341311 0.252528 0.212682 0.252557 0.272566 0.247572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N N N C C C C C C 0.306163 -0.015718 -0.016012 -0.048176 0.022837 0.136169 0.188201 -0.364609 0.118020 -0.194505 -0.132371 0.00000 6.28883098e-01 -1.25704901e+00 1.93160241e-03 1.56641221e+02 3.22162693e+00 1.19926572e+02 -4.84927904e-03 2.80514805e-02 4.62944930e+01 -46.0997 -1.2353 0.0019 0.0025 0.0030 8.5373 14.3779 91.5899 159.9744 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 -45.8235 91.5755 159.9724 163.2518 204.4938 283.2724 321.3588 382.5487 468.4133 489.1316 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