Gaussian 09 GINC-KIMIK2026 CBGUSER 000288682 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.0944 0 1 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2154.inp" -scrdir="/scratch/" chk=000288682.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 000288682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 11 11 11 8 5 8 12 8 11 15 9 10 6 7 9 13 10 14 16 17 18 19 20 1.2175 1.4231 1.4293 1.0217 1.4111 1.4809 1.0146 1.359 1.3612 1.4124 1.4057 1.4008 1.0843 1.3995 1.0952 1.0968 1.0974 1.1096 1.1032 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 5 5 8 8 8 11 9 2 2 6 5 5 9 5 5 10 1 1 2 4 4 6 4 4 7 3 3 3 18 18 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 12 12 11 15 15 10 6 7 7 9 13 13 10 14 14 2 3 3 6 16 16 7 17 17 18 19 20 19 20 20 124.6293 115.8458 119.1145 117.5419 121.0791 115.0697 117.67 117.4645 123.2712 119.2561 118.1904 121.7822 120.0274 118.3072 121.0727 120.6194 123.5435 122.7896 113.6016 123.2624 115.9521 120.7855 123.3134 115.8871 120.7995 110.437 108.9831 112.4907 107.7846 107.6784 109.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 12 12 5 5 12 12 11 11 15 15 8 8 8 15 15 15 10 10 9 9 2 2 7 7 2 2 6 6 5 5 13 13 5 5 14 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 7 6 7 1 3 1 3 1 2 1 2 18 19 20 18 19 20 6 16 7 17 9 13 9 13 10 14 10 14 4 16 4 16 4 17 4 17 176.4044 -4.6425 3.8508 -177.1961 0.6088 -176.5219 172.9366 -4.194 11.3518 -171.493 162.0784 -20.7664 -26.3869 -144.6088 93.9462 -178.8485 62.9296 -58.5154 0.0651 -179.903 -0.0991 179.8745 178.768 -1.2022 -0.2288 179.801 -178.7371 1.5514 0.1982 -179.5133 0.098 -179.9353 -179.9312 0.0354 -0.0329 179.9947 179.68 -0.2924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3335 LenP2D= 11831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00534 0.01054 0.01280 0.01363 0.01481 0.01793 0.01978 0.02006 0.02051 0.02100 0.02122 0.02184 0.02462 0.05536 0.07099 0.07538 0.15652 0.15729 0.15963 0.16000 0.16001 0.16007 0.16014 0.16162 0.16246 0.21997 0.22078 0.22799 0.22999 0.23493 0.25174 0.27022 0.32827 0.33340 0.33418 0.33538 0.33909 0.34021 0.34040 0.35163 0.35878 0.39243 0.41341 0.42893 0.42926 0.44125 0.44468 0.45238 0.47257 0.50139 0.52177 0.53492 0.76226 RFO step: Lambda=-4.92657688D-08. 1 2 3 0.00144703 0.00000233 0.00000000 0.00000315 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.39197 2.66918 2.67247 1.93241 2.63489 2.77147 1.92837 2.58462 2.58586 2.68977 2.68644 2.66118 2.07347 2.66646 2.06054 2.07135 2.07135 2.08157 2.08951 2.08990 2.22554 2.00682 2.05082 2.11331 2.10524 2.06464 2.02371 2.05981 2.16611 2.05727 2.08063 2.11193 2.09063 2.06208 2.10112 2.11999 2.16321 2.14624 1.97373 2.16255 2.02286 2.09777 2.18012 2.01657 2.08649 1.87442 1.94349 1.94538 1.89838 1.89721 1.90374 -3.13949 0.00177 -0.00063 3.14063 -0.00330 3.13870 3.14108 -0.00010 0.00155 -3.14046 3.14081 -0.00119 -0.02129 -2.09790 2.05499 3.12258 1.04597 -1.08433 -0.00021 -3.14140 -0.00003 -3.14114 3.14111 0.00008 -0.00017 -3.14121 -3.14131 -0.00051 -0.00005 3.14075 0.00032 3.14149 3.14136 -0.00065 0.00016 3.14125 -3.14063 0.00047 0.00002 0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00009 -0.00009 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00003 0.00003 0.00006 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00006 -0.00003 0.00012 -0.00003 0.00008 -0.00005 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00011 -0.00015 0.00004 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00018 0.00013 -0.00005 -0.00014 0.00017 0.00006 -0.00085 -0.00086 -0.00068 -0.00069 0.00150 0.00136 0.00133 0.00119 0.00054 0.00068 0.00033 0.00047 0.00167 0.00187 0.00173 0.00186 0.00206 0.00192 0.00003 -0.00018 0.00008 -0.00016 0.00008 0.00000 0.00009 0.00001 0.00003 -0.00009 0.00001 -0.00010 -0.00011 0.00010 -0.00003 0.00018 -0.00010 0.00015 0.00001 0.00026 0.00003 0.00011 -0.00009 0.00000 -0.00007 0.00006 -0.00006 -0.00002 -0.00003 -0.00009 -0.00003 -0.00005 -0.00005 -0.00006 0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00009 0.00007 -0.00016 0.00004 -0.00008 0.00003 0.00005 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00004 -0.00017 0.00009 0.00008 0.00001 -0.00004 0.00003 -0.00007 -0.00002 0.00008 0.00025 0.00002 -0.00012 0.00002 -0.00007 -0.00009 -0.00110 -0.00128 -0.00008 -0.00026 -0.00001 0.00002 -0.00104 -0.00102 -0.00014 -0.00017 -0.00029 -0.00032 0.00180 0.00161 0.00180 0.00195 0.00175 0.00195 0.00029 -0.00034 0.00009 -0.00053 -0.00013 -0.00024 0.00004 -0.00006 0.00048 0.00070 0.00030 0.00052 -0.00035 0.00030 -0.00025 0.00041 -0.00038 0.00026 -0.00061 0.00003 0.00012 0.00002 -0.00009 0.00000 -0.00007 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00006 -0.00006 0.00012 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00007 0.00015 -0.00018 -0.00011 0.00010 -0.00003 -0.00194 -0.00214 -0.00076 -0.00095 0.00150 0.00138 0.00029 0.00017 0.00039 0.00051 0.00004 0.00015 0.00346 0.00347 0.00353 0.00381 0.00381 0.00387 0.00032 -0.00052 0.00017 -0.00069 -0.00006 -0.00024 0.00012 -0.00006 0.00050 0.00062 0.00031 0.00042 -0.00046 0.00041 -0.00028 0.00059 -0.00048 0.00041 -0.00060 0.00029 2.39209 2.66920 2.67238 1.93241 2.63482 2.77146 1.92833 2.58464 2.58586 2.68974 2.68642 2.66116 2.07346 2.66644 2.06055 2.07134 2.07135 2.08158 2.08952 2.08987 2.22556 2.00685 2.05078 2.11333 2.10527 2.06459 2.02372 2.05981 2.16609 2.05729 2.08061 2.11195 2.09062 2.06209 2.10108 2.12002 2.16315 2.14618 1.97386 2.16256 2.02282 2.09781 2.18010 2.01656 2.08653 1.87449 1.94364 1.94520 1.89826 1.89731 1.90371 -3.14143 -0.00037 -0.00139 3.13968 -0.00181 3.14008 3.14136 0.00007 0.00194 -3.13995 3.14085 -0.00104 -0.01782 -2.09443 2.05851 3.12639 1.04979 -1.08046 0.00011 3.14126 0.00014 3.14135 3.14105 -0.00017 -0.00005 -3.14127 -3.14080 0.00011 0.00026 3.14117 -0.00015 -3.14129 3.14107 -0.00006 -0.00032 -3.14153 -3.14122 0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.005116 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.004751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 11 11 11 8 5 8 12 8 11 15 9 10 6 7 9 13 10 14 16 17 18 19 20 1.2658 1.4125 1.4142 1.0226 1.3943 1.4666 1.0204 1.3677 1.3684 1.4234 1.4216 1.4082 1.0972 1.411 1.0904 1.0961 1.0961 1.1015 1.1057 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 5 5 8 8 8 11 9 2 2 6 5 5 9 5 5 10 1 1 2 4 4 6 4 4 7 3 3 3 18 18 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 12 12 11 15 15 10 6 7 7 9 13 13 10 14 14 2 3 3 6 16 16 7 17 17 18 19 20 19 20 20 127.514 114.9824 117.5035 121.0838 120.6211 118.295 115.95 118.0185 124.1087 117.8727 119.2115 121.0044 119.7841 118.1487 120.385 121.4663 123.9427 122.9706 113.0867 123.9052 115.9014 120.1934 124.9118 115.5409 119.5473 107.3961 111.3539 111.4619 108.7689 108.702 109.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 8 8 12 12 5 5 12 12 11 11 15 15 8 8 8 15 15 15 10 10 9 9 2 2 7 7 2 2 6 6 5 5 13 13 5 5 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 7 6 7 1 3 1 3 1 2 1 2 18 19 20 18 19 20 6 16 7 17 9 13 9 13 10 14 10 14 4 16 4 16 4 17 4 -179.8796 0.1014 -0.0359 179.9451 -0.1893 179.8345 179.9705 -0.0058 0.0887 -179.9348 179.955 -0.0685 -1.2197 -120.2006 117.742 178.9109 59.9299 -62.1274 -0.012 180.0109 -0.0019 180.0257 179.9723 0.0043 -0.0099 -179.9778 -179.9836 -0.0294 -0.0026 179.9516 0.0181 -180.0057 179.9865 -0.0374 0.009 -180.0196 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334191 0.000000 2.309598 2.376805 0.000000 5.208309 4.237220 6.516820 0.000000 2.914990 1.423097 3.731311 2.815519 0.000000 4.311133 2.423693 4.784340 2.428457 1.412450 0.000000 2.795952 2.489210 4.400936 2.429878 1.405715 2.431406 0.000000 1.217495 1.429331 1.411089 5.217495 2.525861 3.772193 3.008022 0.000000 5.244044 3.700239 6.074170 1.359012 2.413834 1.400797 2.761200 4.936373 0.000000 4.144624 3.740100 5.788486 1.361246 2.408431 2.759659 1.399529 4.403823 2.327672 0.000000 2.779869 3.736398 1.480947 7.679636 4.988122 6.159090 5.390887 2.473249 7.387823 6.787179 0.000000 3.221765 1.021651 2.524595 4.744576 2.082460 2.542943 3.369455 2.123152 3.937257 4.490824 3.996826 0.000000 4.866590 2.661882 4.831269 3.396381 2.187196 1.084252 3.427225 4.089597 2.158219 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-0.11722 -0.23854 -0.13898 -0.19166 0.08776 -0.27191 0.01122 -0.00417 -0.20260 -0.25821 -0.09802 0.20882 0.04695 -0.06513 0.16336 -0.02850 -0.02435 -0.07650 0.04226 0.24256 0.01379 0.25567 -0.80930 -1.33174 0.65429 0.17777 -0.53143 -0.40142 0.27525 0.43924 -1.25134 -1.37085 0.74699 0.05327 -0.01975 0.37548 -0.24072 -0.38675 -0.05716 -0.12769 0.16906 -0.04159 -0.02595 0.00769 0.00172 -0.18097 -0.00094 0.00310 -0.00186 0.01757 -0.01981 -0.00316 0.00103 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13241 0.85929 0.96876 0.83499 1.30316 1.05375 1.06846 0.43909 0.20275 0.39194 1.15911 0.83118 0.81807 0.75256 0.95379 0.97085 1.19628 0.15397 0.16348 0.50042 1.15918 0.83120 0.82303 0.72150 0.93221 0.96703 1.19973 0.12163 0.16134 0.49959 1.15975 0.83038 0.89015 0.72899 1.15415 0.94342 0.83135 0.26839 -0.08329 0.29155 1.17443 0.81414 0.77305 0.26174 0.82668 0.95506 0.78619 -0.10283 -0.17147 0.19386 1.17429 0.81411 0.74742 0.53026 0.91935 0.92747 0.80507 0.01860 0.17418 0.26979 1.17431 0.81408 0.75128 0.53912 0.95361 0.92073 0.77387 0.03774 0.07175 0.23722 1.17446 0.81441 0.79362 0.12286 0.85379 0.86679 0.78660 0.07465 0.05652 0.15023 1.17443 0.81418 0.76919 0.47597 0.94334 0.89111 0.75163 0.16056 0.11171 0.22105 1.17443 0.81412 0.76710 0.51284 0.90058 0.93939 0.74409 0.14408 0.12935 0.22685 1.17425 0.81444 0.73159 0.69868 0.80848 0.92311 0.95160 0.10871 0.19587 0.20774 0.49768 0.20998 0.51882 0.25556 0.50082 0.19437 0.50145 0.21041 0.51662 0.24532 0.51575 0.24385 0.50089 0.22067 0.51243 0.25790 0.51326 0.25912 4.6621 -4.4527 0.7134 6.4862 -65.3403 -55.9759 -67.9921 -3.4723 2.3493 -0.6566 -2.2375 7.1268 -4.8893 -3.4723 2.3493 -0.6566 99.4259 -5.9865 4.3445 -10.9390 -28.1883 7.2470 -1.2186 4.4162 2.4818 -2.4735 -2512.2907 -362.0519 -76.9527 65.1585 22.5083 -19.0996 0.3587 12.6696 2.5583 -443.5309 -448.7448 -90.6164 -7.4767 6.3169 6.3559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.366686 0.000000 2.338221 2.343196 0.000000 5.348376 4.278704 6.554915 0.000000 2.981936 1.412470 3.705821 2.867837 0.000000 4.388053 2.431026 4.748828 2.450023 1.423363 0.000000 2.903508 2.503601 4.439500 2.464454 1.421601 2.436981 0.000000 1.265775 1.414211 1.394325 5.295805 2.535326 3.783305 3.071344 0.000000 5.347859 3.718442 6.061443 1.367723 2.442450 1.408237 2.775381 4.972032 0.000000 4.271561 3.757151 5.830231 1.368378 2.429935 2.752741 1.411030 4.475178 2.319712 0.000000 2.846985 3.723012 1.466597 7.786298 5.005891 6.152976 5.503061 2.491302 7.419918 6.914035 0.000000 3.248840 1.022587 2.462016 4.768298 2.064168 2.534510 3.377032 2.093167 3.937311 4.493673 3.928528 0.000000 4.931827 2.669717 4.767378 3.425677 2.199733 1.097234 3.444813 4.082739 2.173044 3.849012 6.227970 2.325829 0.000000 2.204637 2.774649 4.187949 3.442017 2.185865 3.434675 1.090390 2.801288 3.865320 2.187742 5.010798 3.775424 4.364186 0.000000 3.246413 2.504588 1.020447 6.771689 3.914005 4.696333 4.904706 2.105925 6.081870 6.232992 2.147327 2.186649 4.479606 4.852572 0.000000 6.396400 4.604557 6.924695 2.093293 3.440856 2.176508 3.871204 5.929783 1.096111 3.300312 8.327546 4.643204 2.504529 4.960858 6.828103 0.000000 4.725216 4.664445 6.562503 2.089807 3.427391 3.848511 2.172072 5.173274 3.297602 1.096111 7.508448 5.480692 4.944311 2.520857 7.073626 4.173651 0.000000 2.343483 3.916696 2.080920 7.625322 5.012194 6.302047 5.219112 2.519973 7.453683 6.605998 1.101518 4.377655 6.561667 4.539228 2.999588 8.437847 7.058605 0.000000 3.613324 4.359788 2.134125 8.445462 5.661205 6.745783 6.206270 3.229089 8.033374 7.605579 1.105719 4.456232 6.747973 5.735886 2.544962 8.908209 8.209957 1.794359 0.000000 3.589920 4.351978 2.135618 8.426334 5.647576 6.736283 6.184747 3.216106 8.020015 7.582828 1.105927 4.456845 6.744719 5.710261 2.558852 8.897224 8.183480 1.793778 1.801390 0.000000 3.6789952 0.5282741 0.4633283 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3328 LenP2D= 11793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -510.760604511303 -510.665685679116 0.094918832186 -510.912136260685 -0.246450581569 -510.956105791538 -0.043969530853 -510.972577207271 -0.016471415733 -510.976788678636 -0.004211471365 -510.977064127660 -0.000275449024 -510.977084499592 -0.000020371932 -510.977088584849 -0.000004085256 -510.977125798873 -0.000037214024 -510.977125819447 -0.000000020574 -510.977125954544 -0.000000135097 -510.977125981398 -0.000000026854 -510.977125992090 -0.000000010692 -510.977125992921 -0.000000000832 -510.977125992956 -0.000000000035 -510.977125992949 0.000000000008 -510.977125992956 -0.000000000007 -510.977125993 18 5.088161607979e+02 -2.334818392484e+03 7.435228499299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83420893e+00 -1.75182697e+00 2.80654047e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000061484 0.063682999 -0.003113740 0.002278547 0.008542441 -0.002048235 0.001227999 0.016316353 0.006494750 -0.013255491 0.004915609 0.000152688 0.018096517 -0.012517436 0.001946612 -0.003700415 0.002332448 -0.000130218 0.005877968 0.016760727 -0.000053274 0.000867224 -0.070145475 -0.000007913 -0.004000383 -0.001721302 -0.000259295 -0.005686746 -0.001139430 -0.000148208 0.000899310 0.000059232 -0.008855159 0.001472358 0.000220875 0.000219757 0.002337211 -0.007861871 0.000172812 -0.002755634 -0.003832913 0.000143345 -0.003613561 -0.007215414 -0.000292974 0.000483284 -0.000011243 -0.000003530 0.000835238 -0.000948891 -0.000012672 -0.003709575 -0.006711244 0.001575148 0.001579755 -0.000262168 0.000650140 0.000704911 -0.000463297 0.003569965 0.070145475 0.013397556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -510.983937154036 -510.984003607768 -0.000066453732 -510.984003042419 0.000000565348 -510.984026193839 -0.000023151420 -510.984026316557 -0.000000122717 -510.984026277133 0.000000039424 -510.984026358230 -0.000000081097 -510.984026361140 -0.000000002910 -510.984026361384 -0.000000000243 -510.984026361403 -0.000000000019 -510.984026361410 -0.000000000007 -510.984026361 11 5.085760138406e+02 -2.326994604973e+03 7.397253681220e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13250 0.85922 0.97119 0.85669 1.29843 1.01285 1.07647 0.45350 0.22097 0.40949 1.15909 0.83120 0.81907 0.74043 0.96106 0.97378 1.19714 0.14487 0.15769 0.49458 1.15910 0.83130 0.81747 0.70322 0.94449 0.96267 1.21326 0.11833 0.15899 0.51189 1.15981 0.83031 0.89405 0.74525 1.14508 0.93410 0.83127 0.27138 -0.08128 0.29155 1.17443 0.81417 0.77250 0.26754 0.82419 0.95363 0.78284 -0.10501 -0.16819 0.19294 1.17432 0.81413 0.74608 0.54178 0.91452 0.91723 0.80556 0.02275 0.16309 0.27420 1.17434 0.81410 0.75187 0.54426 0.94338 0.91706 0.77292 0.03621 0.08837 0.23936 1.17449 0.81445 0.79282 0.11651 0.84595 0.86123 0.78344 0.09745 0.04824 0.15346 1.17444 0.81418 0.76959 0.48050 0.93630 0.89214 0.74967 0.16013 0.10928 0.22312 1.17445 0.81413 0.76804 0.51074 0.89805 0.93555 0.74191 0.14266 0.12339 0.23001 1.17424 0.81445 0.73174 0.69809 0.79858 0.94218 0.94887 0.09256 0.20177 0.19979 0.49915 0.21247 0.51380 0.27097 0.50346 0.19228 0.49835 0.20841 0.51674 0.24547 0.51630 0.24459 0.50241 0.21493 0.51144 0.26149 0.51139 0.26077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C H H H H H H H H H -0.291313 -0.478900 -0.420716 -0.021514 0.490963 -0.373650 -0.281861 0.311968 -0.309358 -0.338931 -0.602282 0.288384 0.215223 0.304265 0.293236 0.237796 0.239119 0.282660 0.227074 0.227839 0.00000 1.85158198e+00 -1.92620848e+00 1.01840752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7063 -4.8959 0.2589 6.7960 -65.5668 -56.5155 -68.1539 -5.3767 0.2472 -0.5347 -2.1548 6.8966 -4.7418 -5.3767 0.2472 -0.5347 104.0817 -10.3754 1.1571 -12.6071 -31.3451 2.4937 -0.6772 2.6302 1.0455 0.4214 -2569.5289 -369.1620 -77.0031 48.3994 -9.9936 -23.9149 4.3908 -7.5849 9.1571 -451.4267 -454.6049 -91.0715 0.4345 -0.7085 3.4976 0 -510.9840264 6.209E-9 2.478E-5 -1.6020287,5.1274492,-3.5254205,-3.9974178,0.1838211,-0.3975411 C01 [X(C7H9N3O1)] 1.851582 -1.9262085 0.1018408 @ 0.000000904 0.000021940 0.000006180 0.000035592 0.000006108 0.000051116 -0.000051012 0.000004496 -0.000018328 0.000016458 -0.000011779 0.000006294 -0.000064283 0.000031605 -0.000026833 0.000021718 -0.000006244 0.000007343 -0.000025005 -0.000022779 0.000017599 0.000026864 -0.000069209 -0.000027175 0.000010530 -0.000008023 -0.000065579 0.000019391 0.000007325 0.000076124 -0.000007129 -0.000005279 -0.000012234 -0.000001413 0.000000012 -0.000021570 -0.000006427 0.000015997 -0.000014707 0.000007436 -0.000001601 -0.000010979 0.000022521 0.000025180 0.000022139 -0.000005202 0.000004993 0.000016536 -0.000007261 -0.000003342 -0.000005897 0.000008080 0.000005867 0.000015439 0.000000370 0.000013849 -0.000006641 -0.000002132 -0.000009114 -0.000008827 142.0944 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000288682 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2728.inp" -scrdir="/scratch/" chk=000288682-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 000288682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000069 0.000025 0.035122 0.009332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.7092070660 128 300 128 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.366686 0.000000 2.338221 2.343196 0.000000 5.348376 4.278704 6.554915 0.000000 2.981936 1.412470 3.705821 2.867837 0.000000 4.388053 2.431025 4.748827 2.450022 1.423363 0.000000 2.903508 2.503601 4.439500 2.464454 1.421601 2.436981 0.000000 1.265775 1.414211 1.394325 5.295805 2.535326 3.783305 3.071344 0.000000 5.347859 3.718442 6.061443 1.367723 2.442450 1.408237 2.775382 4.972032 0.000000 4.271562 3.757151 5.830231 1.368377 2.429935 2.752741 1.411030 4.475178 2.319712 0.000000 2.846985 3.723013 1.466597 7.786298 5.005892 6.152976 5.503061 2.491303 7.419919 6.914036 0.000000 3.248840 1.022587 2.462016 4.768297 2.064167 2.534509 3.377032 2.093168 3.937311 4.493673 3.928528 0.000000 4.931827 2.669716 4.767378 3.425676 2.199732 1.097233 3.444813 4.082739 2.173044 3.849012 6.227970 2.325828 0.000000 2.204637 2.774648 4.187948 3.442017 2.185865 3.434675 1.090390 2.801287 3.865321 2.187742 5.010798 3.775423 4.364185 0.000000 3.246413 2.504588 1.020447 6.771689 3.914005 4.696332 4.904706 2.105925 6.081870 6.232992 2.147328 2.186649 4.479605 4.852571 0.000000 6.396401 4.604557 6.924695 2.093293 3.440856 2.176509 3.871205 5.929783 1.096111 3.300312 8.327547 4.643204 2.504530 4.960859 6.828103 0.000000 4.725216 4.664445 6.562502 2.089807 3.427392 3.848511 2.172072 5.173274 3.297602 1.096112 7.508448 5.480692 4.944311 2.520858 7.073626 4.173652 0.000000 2.343482 3.916696 2.080920 7.625321 5.012194 6.302046 5.219112 2.519973 7.453683 6.605998 1.101518 4.377655 6.561666 4.539228 2.999588 8.437848 7.058605 0.000000 3.613324 4.359788 2.134125 8.445462 5.661205 6.745783 6.206270 3.229089 8.033375 7.605579 1.105719 4.456233 6.747973 5.735885 2.544962 8.908210 8.209957 1.794359 0.000000 3.589920 4.351979 2.135619 8.426334 5.647577 6.736283 6.184747 3.216107 8.020015 7.582829 1.105927 4.456846 6.744719 5.710261 2.558852 8.897225 8.183481 1.793779 1.801390 0.000000 C7H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:20O1NNN2C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s5;s5;s1s2s3;s4s6;s4s7;s3;s2;s6;s7;s3;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 3.6789956 0.5282741 0.4633283 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= 3570 NPrTT= 18403 LenC2= 3328 LenP2D= 11793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -510.763919976018 -510.608103627416 0.155816348602 -510.907815626288 -0.299711998872 -510.970620669575 -0.062805043287 -510.979286108488 -0.008665438913 -510.983628644921 -0.004342536433 -510.983972936493 -0.000344291572 -510.983996424504 -0.000023488011 -510.984001035189 -0.000004610684 -510.984034802502 -0.000033767313 -510.984034548969 0.000000253534 -510.984034970853 -0.000000421885 -510.984034987265 -0.000000016412 -510.984035002707 -0.000000015443 -510.984035003672 -0.000000000964 -510.984035003691 -0.000000000019 -510.984035003695 -0.000000000004 -510.984035004 17 5.085759569349e+02 -2.326994492456e+03 7.397252934518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 3.03D+02 1.36D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.15D+02 3.41D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 6.75D-01 1.10D-01. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 9.60D-04 4.31D-03. 45 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 1.36D-07 5.05D-05. 6 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 3.38D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 7.84D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.766 -3.980 101.297 0.024 0.011 46.469 266.498 -13.982 220.514 -0.036 -0.005 67.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.900S 2018-04-14T07:44:07.000+02:00 -18.74197 -14.05493 -14.04097 -13.98847 -10.04335 -9.97330 -9.93645 -9.93424 -9.92993 -9.91819 -9.90516 -0.97326 -0.88193 -0.85825 -0.84712 -0.72832 -0.69010 -0.65585 -0.59036 -0.57820 -0.54962 -0.52438 -0.49889 -0.43653 -0.42565 -0.42230 -0.41978 -0.38931 -0.38337 -0.38288 -0.37075 -0.35109 -0.34823 -0.31992 -0.29572 -0.23712 -0.22841 -0.22798 -0.21004 -0.19497 -0.05467 -0.04582 0.00490 0.01383 0.06700 0.08599 0.09252 0.10017 0.11509 0.13531 0.14317 0.15244 0.15604 0.16834 0.17143 0.17824 0.21699 0.21899 0.22264 0.24450 0.25487 0.26499 0.27305 0.28954 0.30010 0.30483 0.31089 0.32526 0.32893 0.34439 0.35135 0.35895 0.36562 0.39302 0.40095 0.40610 0.42226 0.43758 0.44856 0.46050 0.49528 0.50889 0.51970 0.52538 0.59131 0.59545 0.61062 0.61561 0.63425 0.63492 0.65284 0.67311 0.77481 0.78225 0.79628 0.82096 0.84872 0.87108 0.87887 0.91239 0.92305 0.94866 0.98429 0.99917 1.04413 1.05307 1.09479 1.10225 1.12601 1.15205 1.22004 1.28762 1.33098 1.35887 1.43772 1.48187 1.68804 22.29685 22.38207 22.52324 22.53734 22.55514 22.66356 22.70869 31.44495 31.49071 31.52403 41.53923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C H H H H H H H H H -0.291314 -0.478873 -0.420725 -0.021492 0.490926 -0.373657 -0.281840 0.311966 -0.309387 -0.338951 -0.602267 0.288379 0.215234 0.304279 0.293240 0.237798 0.239120 0.282653 0.227072 0.227837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.291314 -0.190494 -0.127485 -0.021492 0.490926 -0.158423 0.022440 0.311966 -0.071588 -0.099831 0.135296 0.00000 1.87587529e+00 -1.90529247e+00 1.78494642e-03 1.56765712e+02 -3.97963462e+00 1.01296643e+02 2.44480998e-02 1.14076629e-02 4.64686456e+01 0.0006 0.0009 0.0010 3.1428 11.2001 20.6694 48.7714 67.7577 109.2639 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6370 67.7528 109.2552 136.2587 149.8080 230.1547 288.8391 324.3969 367.7848 377.5032 398.7501 534.5862 595.4606 602.5949 658.1807 707.2282 715.2060 739.3328 824.7281 841.6765 876.7966 935.0108 950.8799 956.7868 984.9729 1056.9832 1088.8588 1105.9304 1127.6943 1135.0262 1214.1190 1220.4150 1275.1420 1322.8330 1333.0804 1404.5497 1424.9815 1457.0260 1465.7323 1487.5129 1488.6176 1518.5648 1577.1615 1589.8421 1655.8992 2978.8382 3057.5994 3111.8815 3113.8204 3134.8285 3142.3121 3203.1971 3520.4917 3557.5788 3.4168 3.8739 1.1937 4.2976 3.1587 3.8400 4.6746 5.4992 5.7517 2.5416 1.3307 2.6288 6.5758 1.2277 6.8197 11.1422 4.8152 3.3874 1.5256 5.3726 1.2657 4.2409 1.4030 6.8146 1.3789 2.1216 1.5655 4.5805 1.2776 1.5530 1.7662 1.3980 2.3877 3.8296 1.6309 2.0853 1.1601 1.3910 1.7524 1.1182 2.2277 1.4860 4.3233 5.3819 4.6230 1.0353 1.1029 1.0977 1.0879 1.0907 1.0977 1.0950 1.0762 1.0773 0.0048 0.0105 0.0084 0.0470 0.0418 0.1198 0.2298 0.3410 0.4584 0.2134 0.1247 0.4426 1.3737 0.2627 1.7406 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