Gaussian 09 GINC-KIMIK2062 CBGUSER 000136683 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0904 0 1 AuxInfo=1/0/N:9,11,8,7,6,10,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2s3;s4s6;s2s4;s2;s1s5s7;s3s5;s8;s3;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27480.inp" -scrdir="/scratch/" chk=000136683.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 2 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 11 10 6 8 9 6 11 13 7 8 10 11 7 10 12 14 15 16 17 1.225 1.3529 1.3772 1.4418 1.3364 1.3816 1.0147 1.3665 1.3226 1.4029 1.3063 1.3668 1.4535 1.0817 1.0928 1.0929 1.0929 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 6 11 7 10 2 2 3 4 4 6 2 2 4 2 2 2 14 14 15 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 9 9 11 13 13 8 11 3 7 7 6 10 10 4 12 12 14 15 16 15 16 16 5 7 7 5 17 17 105.4946 128.1097 126.3955 114.6136 123.9725 121.4139 104.2868 119.6994 129.6885 107.1221 123.1893 110.5703 128.852 120.5777 112.5261 122.1432 125.3308 108.4099 108.411 109.524 110.6044 109.9325 109.9215 123.8492 121.5198 114.631 127.289 112.5502 120.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 9 9 6 6 6 8 8 8 11 11 13 13 6 6 13 13 8 8 7 7 11 11 10 10 2 2 3 3 4 4 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 8 8 10 10 11 11 7 7 7 7 10 10 10 10 3 7 3 7 4 12 4 12 14 15 16 14 15 16 2 7 2 7 5 17 5 17 6 10 2 12 1 7 3 17 4 10 4 10 1 5 1 5 -179.9822 -0.0147 0.1436 -179.8889 0.0209 -179.9718 179.898 -0.0947 -60.1613 59.9511 179.8886 119.9892 -119.8983 0.0392 179.9759 0.013 -0.0251 -179.988 -0.0183 179.991 179.9827 -0.0081 0.0079 179.9797 -0.0178 179.9746 -179.9951 0.0059 0.0087 179.9988 0.0046 -179.9699 179.9747 0.0003 0.0216 -179.9794 179.9909 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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= 2955 LenP2D= 10964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.80D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01139 0.01461 0.01674 0.01774 0.01970 0.02177 0.02232 0.02241 0.02268 0.02339 0.02444 0.02505 0.07366 0.07754 0.14060 0.16000 0.16000 0.16043 0.16084 0.16552 0.18577 0.22873 0.24383 0.24666 0.25000 0.25385 0.27853 0.30525 0.33797 0.34483 0.34519 0.34959 0.35860 0.38572 0.40581 0.42982 0.45424 0.47029 0.47955 0.50840 0.54044 0.56815 0.59155 0.63742 0.94260 RFO step: Lambda=-9.79269459D-06. 1 2 0.00115224 0.00000083 0.00000069 0.00000023 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 2.37484 2.62317 2.67778 2.77227 2.62040 2.66394 1.93099 2.66219 2.52895 2.76177 2.47687 2.66880 2.78412 2.05629 2.08872 2.08871 2.08155 2.07322 1.83506 2.22552 2.22261 2.01474 2.15537 2.11308 1.83830 2.13620 2.26240 1.87736 2.14343 1.90610 2.27377 2.10331 1.96796 2.11948 2.19574 1.94095 1.94092 1.89697 1.91155 1.88585 1.88587 2.10108 2.20369 1.97841 2.19029 2.00010 2.09280 -3.14149 -0.00006 0.00066 -3.14109 0.00006 3.14150 3.14110 -0.00065 -1.06829 1.06711 3.14101 2.07398 -2.07381 0.00009 3.14146 0.00005 -0.00016 -3.14157 -0.00002 3.14158 -3.14159 0.00002 0.00001 3.14152 -0.00004 -3.14147 -3.14158 0.00000 0.00000 3.14158 0.00003 -3.14149 3.14148 -0.00004 0.00010 -3.14149 -3.14158 0.00002 -0.00130 -0.00065 -0.00016 0.00012 -0.00087 0.00009 -0.00023 -0.00026 -0.00072 0.00107 0.00006 -0.00057 -0.00058 -0.00007 -0.00010 -0.00010 -0.00029 0.00024 -0.00013 0.00003 0.00010 0.00021 0.00000 -0.00021 -0.00012 -0.00029 -0.00017 0.00009 0.00008 0.00003 -0.00041 0.00038 0.00013 -0.00012 -0.00001 0.00009 0.00010 0.00009 -0.00015 -0.00007 -0.00007 0.00022 0.00002 -0.00025 -0.00013 -0.00013 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 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 0.00005 0.00002 0.00067 -0.00041 0.00000 0.00076 -0.00004 0.00117 -0.00069 0.00224 -0.00049 -0.00010 -0.00176 0.00010 -0.00004 -0.00004 0.00018 0.00003 0.00001 -0.00019 0.00019 -0.00037 -0.00055 0.00092 0.00046 -0.00023 -0.00069 0.00037 0.00032 -0.00061 0.00016 0.00045 -0.00022 -0.00046 0.00067 -0.00010 -0.00009 0.00020 0.00044 -0.00023 -0.00023 -0.00113 0.00134 -0.00021 0.00004 -0.00026 0.00022 -0.00001 0.00002 -0.00012 -0.00009 -0.00002 -0.00002 0.00009 0.00009 -0.00013 0.00030 0.00009 -0.00026 0.00017 -0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00143 -0.00136 -0.00023 0.00041 -0.00157 0.00014 -0.00044 -0.00067 -0.00111 0.00242 0.00025 -0.00106 -0.00119 -0.00027 -0.00021 -0.00020 -0.00084 0.00063 -0.00086 0.00023 0.00063 0.00059 0.00059 -0.00118 -0.00110 -0.00043 -0.00020 0.00031 -0.00011 0.00055 -0.00167 0.00112 0.00109 -0.00079 -0.00030 0.00074 0.00074 0.00040 -0.00129 -0.00031 -0.00033 0.00079 0.00000 -0.00079 -0.00038 -0.00098 0.00136 -0.00006 -0.00001 -0.00021 -0.00016 0.00001 0.00008 0.00016 0.00023 0.00045 -0.00016 0.00013 0.00026 -0.00034 -0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00007 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00004 -0.00005 0.00002 0.00000 -0.00138 -0.00135 0.00043 0.00000 -0.00157 0.00090 -0.00048 0.00050 -0.00180 0.00466 -0.00024 -0.00117 -0.00295 -0.00017 -0.00025 -0.00024 -0.00066 0.00066 -0.00085 0.00004 0.00082 0.00022 0.00004 -0.00026 -0.00064 -0.00066 -0.00089 0.00068 0.00021 -0.00007 -0.00151 0.00157 0.00088 -0.00125 0.00038 0.00064 0.00065 0.00060 -0.00085 -0.00054 -0.00055 -0.00034 0.00134 -0.00100 -0.00034 -0.00124 0.00158 -0.00007 0.00001 -0.00033 -0.00025 -0.00001 0.00006 0.00024 0.00031 0.00032 0.00014 0.00022 0.00001 -0.00017 -0.00009 0.00006 -0.00003 0.00006 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00006 0.00001 -0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00007 0.00001 -0.00005 -0.00006 0.00002 0.00001 2.37346 2.62182 2.67821 2.77227 2.61883 2.66483 1.93051 2.66269 2.52715 2.76643 2.47664 2.66763 2.78116 2.05612 2.08848 2.08847 2.08089 2.07389 1.83420 2.22556 2.22343 2.01496 2.15541 2.11282 1.83765 2.13553 2.26150 1.87804 2.14364 1.90604 2.27226 2.10489 1.96884 2.11823 2.19612 1.94159 1.94157 1.89757 1.91071 1.88531 1.88532 2.10074 2.20503 1.97741 2.18994 1.99886 2.09438 -3.14156 -0.00005 0.00033 -3.14134 0.00005 3.14156 3.14135 -0.00033 -1.06797 1.06725 3.14123 2.07399 -2.07398 0.00000 3.14151 0.00001 -0.00010 3.14158 0.00000 3.14159 -3.14157 0.00002 0.00000 3.14158 -0.00003 -3.14154 3.14157 -0.00001 0.00000 -3.14159 0.00003 -3.14155 3.14155 -0.00003 0.00005 -3.14155 -3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001299 0.000275 0.004611 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.293455e-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 2 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 11 10 6 8 9 6 11 13 7 8 10 11 7 10 12 14 15 16 17 1.2567 1.3881 1.417 1.467 1.3867 1.4097 1.0218 1.4088 1.3383 1.4615 1.3107 1.4123 1.4733 1.0881 1.1053 1.1053 1.1015 1.0971 -DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 6 6 8 6 6 11 7 10 2 2 3 4 4 6 2 2 4 2 2 2 14 14 15 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 9 9 11 13 13 8 11 3 7 7 6 10 10 4 12 12 14 15 16 15 16 16 5 7 7 5 17 17 105.1409 127.5129 127.3462 115.436 123.4933 121.0707 105.3266 122.395 129.6258 107.5648 122.8094 109.2117 130.2774 120.5109 112.756 121.4373 125.8067 111.2082 111.2065 108.6884 109.524 108.0515 108.0525 120.3832 126.2624 113.3545 125.4943 114.597 119.9087 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 9 9 6 6 9 9 6 6 6 8 8 8 11 11 13 13 6 6 13 13 8 8 7 7 11 11 10 10 2 2 3 3 4 4 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 8 8 10 10 11 11 7 7 7 7 10 10 10 3 7 3 7 4 12 4 12 14 15 16 14 15 16 2 7 2 7 5 17 5 17 6 10 2 12 1 7 3 17 4 10 4 10 1 5 1 -179.9939 -0.0032 0.0379 -179.9713 0.0037 179.9948 179.9719 -0.037 -61.2084 61.1409 179.9664 118.8303 -118.8204 0.0051 179.9921 0.0026 -0.0094 180.0011 -0.0014 179.9993 -179.9998 0.0009 0.0004 179.9958 -0.0026 -179.9932 180.0007 0.0002 0.0 -180.0008 0.0018 -179.9941 179.9934 -0.0025 0.0056 -179.9939 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0904 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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 1.13248 0.85919 0.97574 0.84387 1.24799 1.16225 0.98307 0.34967 0.28744 0.34540 1.15911 0.83103 0.83493 0.63587 0.98184 1.00452 1.14787 0.03982 0.07379 0.41010 1.15903 0.83118 0.83104 0.67743 1.00521 0.99969 1.16856 0.09830 0.10977 0.44793 1.15978 0.83025 0.89343 0.74724 0.94028 1.12504 0.86152 -0.07350 0.23795 0.26558 1.15974 0.83032 0.89300 0.70466 1.14272 0.94141 0.86307 0.25990 -0.11891 0.29045 1.17408 0.81409 0.76424 0.11823 0.87463 0.90485 0.90063 -0.04837 -0.01812 0.20017 1.17416 0.81396 0.75888 0.38061 0.94218 0.85565 0.87479 -0.02662 0.14229 0.23277 1.17432 0.81418 0.77613 0.41616 0.94794 0.80940 0.85159 0.16374 0.10491 0.22201 1.17418 0.81441 0.73669 0.70557 0.83185 0.92116 0.97230 0.11938 0.17529 0.18848 1.17439 0.81401 0.79190 0.21998 0.91444 0.87274 0.76932 0.20149 0.04393 0.17557 1.17440 0.81428 0.77843 0.41586 0.81894 0.98214 0.77813 0.16011 0.13896 0.19725 0.51493 0.21243 0.49220 0.18131 0.51435 0.24050 0.51427 0.24064 0.51106 0.23355 0.51283 0.25485 9.7406 -7.5278 -0.0003 12.3104 -65.1222 -61.0931 -63.2921 3.2281 -0.0068 -0.0017 -1.9530 2.0760 -0.1230 3.2281 -0.0068 -0.0017 80.2740 -44.1340 0.0037 13.5985 -6.4760 -0.0080 -6.1581 2.6876 0.0135 -0.0028 -1250.5150 -604.2131 -67.7921 31.7980 -0.0436 29.8458 -0.0283 0.0130 -0.0002 -309.6757 -218.2532 -123.4189 -0.0077 0.0110 -7.4344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:9,11,8,7,6,10,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2s3;s4s6;s2s4;s2;s1s5s7;s3s5;s8;s3;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.696432 0.000000 4.168337 2.510959 0.000000 3.127976 2.294760 3.623671 0.000000 2.360735 4.145485 2.418844 3.823777 0.000000 3.684992 1.388122 1.386655 2.299674 2.772476 0.000000 2.437248 2.259340 2.457546 1.408772 2.452260 1.412267 0.000000 4.369787 1.417020 3.593999 1.338261 4.568935 2.227636 2.184544 0.000000 6.123067 1.467022 3.167262 3.706764 5.277360 2.561081 3.692142 2.585000 0.000000 1.256711 3.657074 2.913465 2.615119 1.461464 2.505558 1.473292 3.633417 5.023447 0.000000 3.554696 3.710195 1.409694 4.147681 1.310705 2.364149 2.758697 4.521480 4.553924 2.430298 0.000000 5.290278 2.190985 4.594388 2.163081 5.653274 3.264108 3.245352 1.088140 2.884319 4.664706 5.592773 0.000000 5.188327 2.844140 1.021836 4.427726 3.324526 2.128569 3.396105 4.142021 3.001657 3.934445 2.125614 5.032418 0.000000 6.501533 2.132378 3.227934 4.317836 5.443070 2.921829 4.141372 3.299099 1.105304 5.360200 4.598251 3.635000 2.876612 0.000000 6.500942 2.132355 3.227498 4.317527 5.442473 2.921401 4.140890 3.299024 1.105300 5.359623 4.597713 3.635190 2.876317 1.805538 0.000000 6.748564 2.097866 4.216422 3.982790 6.190822 3.420893 4.325146 2.680863 1.101510 5.750597 5.575753 2.535594 4.102798 1.785934 1.785942 0.000000 4.446056 4.605097 2.116211 5.239008 2.087005 3.335055 3.854974 5.543765 5.236144 3.427495 1.097102 6.597459 2.396833 5.153263 5.152758 6.309433 0.000000 2.0621766 1.0293030 0.6896767 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= 121 121 121 121 121 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 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= 2941 LenP2D= 10849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.06D-03 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.531103171476 -524.499547877070 1.031555294407 -525.358312267622 -0.858764390552 -525.760673313245 -0.402361045623 -525.764413264066 -0.003739950822 -525.768772849840 -0.004359585773 -525.769480235448 -0.000707385608 -525.769594111174 -0.000113875726 -525.769611467892 -0.000017356718 -525.769615937252 -0.000004469360 -525.769616373992 -0.000000436740 -525.769635702335 -0.000019328343 -525.769635800222 -0.000000097888 -525.769635740480 0.000000059742 -525.769635833172 -0.000000092692 -525.769635837724 -0.000000004552 -525.769635837843 -0.000000000119 -525.769635837852 -0.000000000009 -525.769635837857 -0.000000000005 -525.769635838 19 5.245477602164e+02 -2.422422921337e+03 7.744648596607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194649. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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. 3.83223654e+00 -2.96164974e+00 -1.26469371e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.042222934 0.035622356 -0.000001609 0.023239927 -0.000434885 -0.000062516 -0.004771312 -0.032106688 -0.000013474 0.000042491 0.028937199 -0.000020853 -0.009640509 -0.023290082 -0.000007986 0.017811533 0.003722299 0.000034406 -0.030410737 0.005367484 0.000021081 0.017327872 0.025246021 0.000014698 -0.002034855 -0.005176370 -0.000054682 0.027234033 0.005444130 -0.000011101 -0.017385606 -0.030006092 0.000019730 0.004099395 0.002081769 0.000009419 0.001418624 -0.005450073 -0.000001742 0.007069109 -0.006850845 0.005265593 0.007035556 -0.006776404 -0.005192912 0.004200506 0.000947122 0.000005062 -0.003013093 0.002723059 -0.000003115 0.042222934 0.014471407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.785954888093 -525.786039138635 -0.000084250542 -525.786012474884 0.000026663751 -525.786047241669 -0.000034766785 -525.786048671174 -0.000001429505 -525.786048689796 -0.000000018622 -525.786048709951 -0.000000020155 -525.786048712171 -0.000000002220 -525.786048712315 -0.000000000144 -525.786048712355 -0.000000000041 -525.786048712369 -0.000000000013 -525.786048712 11 5.235184818323e+02 -2.392465241151e+03 7.601927979738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192681. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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 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 -18.726411 -14.097684 -14.092534 -14.010798 -14.003302 -10.010792 -10.001790 -9.995997 -9.984408 -9.978848 -9.945568 -0.981844 -0.938326 -0.923726 -0.850239 -0.827278 -0.729189 -0.693757 -0.620222 -0.612358 -0.589546 -0.529027 -0.512910 -0.492100 -0.467142 -0.440689 -0.431142 -0.417191 -0.410993 -0.405372 -0.366071 -0.343709 -0.339401 -0.270414 -0.261417 -0.234472 -0.224546 -0.207853 -0.189320 -0.075357 -0.048175 -0.027167 0.000759 0.042776 0.050889 0.079404 0.082138 0.088048 0.107001 0.128740 0.132097 0.142247 0.176493 0.179702 0.187794 0.202714 0.218213 0.234673 0.239958 0.242262 0.248047 0.264406 0.283640 0.295850 0.302552 0.303174 0.332641 0.338155 0.342187 0.349372 0.363912 0.401679 0.427515 0.444670 0.444808 0.485959 0.499227 0.511531 0.529414 0.545689 0.567057 0.594829 0.613852 0.615033 0.649496 0.672785 0.701660 0.738336 0.763732 0.788718 0.802551 0.806672 0.813703 0.839376 0.872476 0.887612 0.907873 0.970113 0.997525 1.012250 1.040684 1.054865 1.074047 1.137948 1.147986 1.183181 1.325124 1.351221 1.420802 1.469516 1.722936 22.321484 22.414038 22.474477 22.486810 22.549030 22.664308 31.412327 31.462331 31.494269 31.535522 41.575030 29.117162 22.045399 22.044933 22.046878 22.045655 15.954303 15.957044 15.957214 15.957720 15.955421 15.952866 1.811394 2.194645 2.291625 2.017111 2.137207 1.793534 1.681650 1.749393 1.691271 1.647841 1.558960 1.710026 1.504455 1.080921 1.648325 1.483910 1.148799 1.581081 1.266971 1.303833 1.512696 2.414938 1.591989 1.712523 1.958717 2.060397 1.810087 2.360343 1.896665 1.993169 1.933330 1.268527 1.571779 1.225487 1.683856 2.199386 1.330882 1.557452 1.060368 1.870486 1.932541 1.398832 1.460183 2.264952 1.532519 1.476584 1.537242 1.257177 2.108198 1.979636 1.945077 1.300257 2.053717 1.570058 1.278843 2.039178 1.357656 1.747253 1.347573 2.659537 2.079834 2.985099 2.690013 1.465828 3.291711 2.172576 2.079750 3.176652 2.802003 3.181521 2.188899 2.094485 2.095183 2.279178 2.136020 2.226607 2.451364 2.700118 2.724529 3.035433 2.812562 2.575775 2.568509 2.703753 2.490152 2.576906 2.705145 2.516846 2.521795 2.752037 2.765011 2.809322 2.683559 2.631818 2.831082 3.783752 3.874034 4.012024 4.227265 5.185583 57.406501 57.403241 57.398019 57.393056 57.399656 57.391683 80.074444 80.072065 80.071151 80.068482 105.843313 5.235184818323D+02 PT307.400S 2017-07-10T16:46:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.187091 -0.118871 -0.328138 0.012425 0.033640 0.315568 -0.148673 -0.280374 -0.639310 0.022232 -0.258501 0.272632 0.326497 0.245152 0.245089 0.255397 0.232326 0.00000 -10.01079 -10.00179 -9.99600 -9.98441 -9.97885 -9.94557 -0.98184 -0.93833 -0.92373 -0.85024 -0.82728 -0.72919 -0.69376 -0.62022 -0.61236 -0.58955 -0.52903 -0.51291 -0.49210 -0.46714 -0.44069 -0.43114 -0.41719 -0.41099 -0.40537 -0.36607 -0.34371 -0.33940 -0.27041 -0.26142 -0.23447 -0.22455 -0.20785 -0.18932 -0.07536 -0.04818 -0.02717 0.00076 0.04278 0.05089 0.07940 0.08214 0.08805 0.10700 0.12874 0.13210 0.14225 0.17649 0.17970 0.18779 0.20271 0.21821 0.23467 0.23996 0.24226 0.24805 0.26441 0.28364 0.29585 0.30255 0.30317 0.33264 0.33815 0.34219 0.34937 0.36391 0.40168 0.42752 0.44467 0.44481 0.48596 0.49923 0.51153 0.52941 0.54569 0.56706 0.59483 0.61385 0.61503 0.64950 0.67279 0.70166 0.73834 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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 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 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 1.13256 0.85912 0.98008 0.85819 1.20225 1.17641 0.98403 0.33423 0.31793 0.35415 1.15920 0.83103 0.83118 0.68188 0.96131 0.98300 1.14251 0.05704 0.09434 0.41739 1.15911 0.83118 0.82804 0.70982 0.98870 0.97657 1.16580 0.11811 0.12602 0.46109 1.15988 0.83019 0.89686 0.77626 0.92425 1.10836 0.85604 -0.05640 0.25747 0.27485 1.15981 0.83030 0.89340 0.72931 1.13938 0.92379 0.85074 0.27337 -0.09406 0.29532 1.17424 0.81419 0.76173 0.20055 0.85217 0.87528 0.87677 -0.05901 -0.02935 0.20767 1.17428 0.81405 0.75632 0.42031 0.91751 0.83206 0.86677 -0.05100 0.10756 0.24557 1.17441 0.81422 0.77853 0.42469 0.93905 0.79009 0.84174 0.14714 0.09713 0.22817 1.17422 0.81445 0.73413 0.71476 0.82043 0.91408 0.96571 0.12112 0.17759 0.19893 1.17452 0.81405 0.78896 0.27750 0.89630 0.84512 0.75273 0.17978 0.05350 0.18142 1.17446 0.81430 0.78173 0.42194 0.80617 0.97686 0.77614 0.15423 0.12643 0.20261 0.51065 0.21997 0.48965 0.18944 0.50866 0.24438 0.50866 0.24439 0.50823 0.23764 0.51187 0.24812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.198946 -0.158874 -0.364434 -0.027736 -0.001352 0.325772 -0.083429 -0.235165 -0.635427 0.036121 -0.234866 0.269382 0.320905 0.246962 0.246956 0.254121 0.240012 0.00000 3.88324340e+00 -2.89753033e+00 -6.64406156e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8702 -7.3648 -0.0017 12.3151 -65.2658 -60.5411 -64.0682 3.5039 -0.0018 0.0002 -1.9741 2.7506 -0.7765 3.5039 -0.0018 0.0002 91.5309 -47.9403 0.0097 14.2843 -9.1976 -0.0135 -5.3553 2.2709 0.0024 0.0032 -1317.8695 -629.9350 -69.4008 32.5108 0.0792 33.1790 -0.0148 0.0939 -0.0062 -319.5428 -230.0887 -129.3489 -0.0059 0.0322 -8.3557 0 -525.7860487 7.6E-9 4.835E-4 -1.4677035,2.0449911,-0.5772876,2.6050344,-0.0013034,0.0001812 C01 [X(C6H6N4O1)] 3.8832434 -2.8975303 -0.0006644 @ 0.000938242 -0.000902834 -0.000000155 -0.000491832 -0.000118067 -0.000018631 0.000629131 0.000853061 -0.000005315 0.000390626 -0.000230746 0.000000643 -0.000259087 -0.000973236 0.000000177 0.000010407 0.000096464 0.000010550 0.000019523 -0.000881504 0.000002517 -0.000855173 0.000049000 0.000006510 0.000169015 0.000218181 0.000012105 -0.000145804 0.002381212 -0.000001001 -0.000173335 0.000052274 0.000000395 -0.000028314 -0.000086960 -0.000004619 -0.000226495 0.000121170 0.000000441 0.000052635 -0.000024427 -0.000142997 0.000054544 -0.000024378 0.000140226 -0.000182984 -0.000236103 -0.000000479 0.000098901 -0.000293108 -0.000000368 144.0904 AuxInfo=1/0/N:9,11,8,7,6,10,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2s3;s4s6;s2s4;s2;s1s5s7;s3s5;s8;s3;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000136683 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:9,11,8,7,6,10,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2s3;s4s6;s2s4;s2;s1s5s7;s3s5;s8;s3;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-455.inp" -scrdir="/scratch/" chk=000136683-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 000136683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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| 0.002345 0.000485 0.005956 0.001688 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.136027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.9679350371 122 288 122 39 39 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 0 144.0904 AuxInfo=1/0/N:9,11,8,7,6,10,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2s3;s4s6;s2s4;s2;s1s5s7;s3s5;s8;s3;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.696432 0.000000 4.168337 2.510959 0.000000 3.127977 2.294760 3.623670 0.000000 2.360736 4.145485 2.418843 3.823777 0.000000 3.684992 1.388121 1.386655 2.299674 2.772476 0.000000 2.437249 2.259339 2.457545 1.408772 2.452260 1.412266 0.000000 4.369787 1.417020 3.593999 1.338261 4.568935 2.227636 2.184544 0.000000 6.123067 1.467022 3.167262 3.706763 5.277360 2.561080 3.692141 2.585000 0.000000 1.256712 3.657074 2.913464 2.615119 1.461465 2.505558 1.473293 3.633417 5.023447 0.000000 3.554696 3.710195 1.409694 4.147681 1.310705 2.364149 2.758696 4.521480 4.553924 2.430297 0.000000 5.290279 2.190986 4.594388 2.163081 5.653275 3.264108 3.245352 1.088140 2.884319 4.664706 5.592773 0.000000 5.188327 2.844140 1.021837 4.427726 3.324526 2.128569 3.396105 4.142022 3.001657 3.934445 2.125614 5.032419 0.000000 6.501533 2.132379 3.227935 4.317836 5.443070 2.921830 4.141371 3.299100 1.105305 5.360200 4.598251 3.635001 2.876612 0.000000 6.500942 2.132354 3.227498 4.317527 5.442472 2.921400 4.140889 3.299024 1.105299 5.359622 4.597713 3.635190 2.876317 1.805538 0.000000 6.748564 2.097866 4.216422 3.982790 6.190821 3.420893 4.325146 2.680863 1.101510 5.750597 5.575753 2.535594 4.102798 1.785935 1.785942 0.000000 4.446057 4.605096 2.116210 5.239008 2.087005 3.335055 3.854974 5.543765 5.236143 3.427495 1.097102 6.597459 2.396832 5.153263 5.152757 6.309433 0.000000 C6H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:9,11,8,7,6,10,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2s3;s4s6;s2s4;s2;s1s5s7;s3s5;s8;s3;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;; 2.0621767 1.0293031 0.6896768 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= 2941 LenP2D= 10849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.06D-03 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.553166598241 -524.464548465768 1.088618132473 -525.291573346766 -0.827024880998 -525.774328226571 -0.482754879805 -525.778415016986 -0.004086790415 -525.784562811544 -0.006147794558 -525.785796913475 -0.001234101931 -525.786050305371 -0.000253391896 -525.786061577343 -0.000011271971 -525.786068219021 -0.000006641679 -525.786061972927 0.000006246094 -525.786061036529 0.000000936399 -525.786062157817 -0.000001121289 -525.786062167238 -0.000000009421 -525.786062181648 -0.000000014410 -525.786062183470 -0.000000001822 -525.786062183576 -0.000000000106 -525.786062183593 -0.000000000017 -525.786062184 18 5.235184089888e+02 -2.392465118826e+03 7.601927126166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29192881. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29185208. 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= 5.99D-15 1.85D-09 XBig12= 3.35D+02 1.39D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.33D+02 2.16D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 7.57D-01 1.23D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 4.16D-04 3.01D-03. 43 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 7.82D-08 3.91D-05. 13 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 8.87D-12 4.05D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 1.55D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.448 3.468 105.336 0.010 0.001 43.312 274.706 46.574 231.664 0.021 0.006 66.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.400S 2017-07-10T16:48:00.000+02:00 -18.72641 -14.09769 -14.09254 -14.01080 -14.00331 -10.01080 -10.00180 -9.99600 -9.98441 -9.97885 -9.94558 -0.98185 -0.93833 -0.92373 -0.85024 -0.82728 -0.72919 -0.69376 -0.62022 -0.61236 -0.58955 -0.52903 -0.51291 -0.49210 -0.46714 -0.44069 -0.43114 -0.41720 -0.41099 -0.40537 -0.36607 -0.34371 -0.33940 -0.27041 -0.26142 -0.23447 -0.22455 -0.20786 -0.18932 -0.07536 -0.04818 -0.02717 0.00076 0.04277 0.05089 0.07940 0.08213 0.08805 0.10700 0.12874 0.13209 0.14224 0.17648 0.17970 0.18777 0.20271 0.21819 0.23466 0.23988 0.24226 0.24804 0.26440 0.28364 0.29584 0.30248 0.30317 0.33263 0.33815 0.34216 0.34937 0.36391 0.40167 0.42751 0.44466 0.44480 0.48595 0.49923 0.51152 0.52942 0.54568 0.56705 0.59482 0.61385 0.61503 0.64949 0.67277 0.70168 0.73833 0.76373 0.78871 0.80255 0.80666 0.81370 0.83937 0.87247 0.88763 0.90788 0.97011 0.99752 1.01225 1.04068 1.05485 1.07404 1.13791 1.14798 1.18316 1.32512 1.35123 1.42077 1.46952 1.72291 22.32148 22.41403 22.47447 22.48682 22.54903 22.66430 31.41233 31.46233 31.49426 31.53552 41.57503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.198946 -0.158842 -0.364340 -0.027734 -0.001274 0.325677 -0.083390 -0.235191 -0.635438 0.036094 -0.234988 0.269406 0.320902 0.246962 0.246957 0.254121 0.240024 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 N C C C C C C -0.198946 -0.158842 -0.043439 -0.027734 -0.001274 0.325677 -0.083390 0.034215 0.112602 0.036094 0.005036 0.00000 3.98802057e+00 2.75140832e+00 6.64659079e-04 1.26447769e+02 3.46802231e+00 1.05336020e+02 9.87171188e-03 1.13981185e-03 4.33119936e+01 -4.6813 0.0004 0.0006 0.0009 10.3025 11.8733 87.2541 120.4794 133.9315 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 87.2335 120.4386 133.9202 214.5127 237.6392 291.1615 345.3987 475.9814 481.4056 500.8477 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