Gaussian 09 GINC-KIMIK2026 CBGUSER 000253286 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.091 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6013.inp" -scrdir="/scratch/" chk=000253286.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 000253286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 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 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 (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 1 1 1 2 2 3 4 4 4 5 7 7 8 8 9 9 10 5 6 7 3 5 6 6 15 16 8 9 11 10 12 10 13 14 1.4354 1.4212 1.4011 1.335 1.3747 1.3709 1.4217 1.0228 1.0228 1.4294 1.3671 1.0947 1.3654 1.0915 1.4397 1.0904 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 2 6 6 15 1 1 2 1 1 3 1 1 9 5 5 10 7 7 10 8 8 9 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 6 15 16 16 2 8 8 3 4 4 9 11 11 10 12 12 10 13 13 9 14 14 104.9302 121.9516 133.1181 108.9225 110.6892 110.8575 110.857 108.1129 107.9402 118.5489 133.5109 107.5178 121.0615 131.4206 117.9855 116.8247 125.1898 118.8389 117.6776 123.4835 121.4026 120.2748 118.3226 121.2725 120.9111 117.8164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 5 3 3 2 2 15 15 16 16 1 1 2 2 1 1 11 11 5 5 12 12 7 7 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 3 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 8 2 8 3 4 3 4 9 11 9 11 6 1 8 1 4 1 3 1 3 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 14 0.0011 179.9986 -179.9944 0.0032 -0.0002 -179.9993 179.9945 -0.0046 -0.001 -179.9998 -179.995 0.0062 0.0015 -0.0016 -179.9986 -0.0008 179.9982 -119.9318 60.0694 119.9896 -60.0092 -0.0031 179.9971 179.9937 -0.0062 -0.0011 179.9982 179.9975 -0.0032 0.001 -179.9983 -179.9991 0.0015 0.0011 -179.9995 -179.9981 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2541 LenP2D= 9517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.51D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01403 0.01461 0.01525 0.01585 0.01641 0.01858 0.01916 0.01971 0.02062 0.02141 0.02199 0.02299 0.02427 0.15921 0.15989 0.16000 0.16000 0.16034 0.16183 0.21873 0.22628 0.23413 0.24597 0.25006 0.29373 0.32081 0.34302 0.34652 0.34719 0.34797 0.37343 0.39460 0.39968 0.40606 0.43890 0.43925 0.45173 0.46864 0.49718 0.49790 0.50862 0.54164 RFO step: Lambda=-1.45107426D-05. 1 2 3 0.00178544 0.00001038 0.00000000 0.00001715 0.00001430 0.00001430 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.68499 2.65449 2.62224 2.66488 2.59333 2.57393 2.65448 1.93290 1.93292 2.69205 2.62013 2.06371 2.63713 2.06461 2.72571 2.06563 2.06765 1.84495 2.14360 2.29463 1.86095 1.90691 2.02606 2.02597 1.97599 1.91171 2.07310 2.29838 1.90026 2.12949 2.25343 2.06611 2.02503 2.19205 2.07266 2.07091 2.13961 2.10459 2.07523 2.10336 2.10631 2.09352 2.08335 -0.00011 3.14147 -3.14139 0.00019 0.00021 -3.14092 3.14145 0.00032 -0.00005 3.14136 -3.14124 0.00017 0.00015 -0.00002 3.14159 -0.00023 3.14086 -1.94962 1.19254 1.94698 -1.19405 -0.00015 3.14137 3.14143 -0.00024 -0.00012 3.14157 -3.14151 0.00018 -0.00001 -3.14155 -3.14152 0.00012 0.00015 -3.14149 -3.14154 0.00001 -0.00042 0.00146 0.00043 -0.00014 -0.00027 -0.00035 -0.00117 -0.00030 -0.00030 0.00060 -0.00063 0.00003 -0.00095 -0.00001 0.00018 -0.00001 0.00002 -0.00064 0.00010 0.00054 0.00075 -0.00070 -0.00005 -0.00005 0.00020 0.00009 -0.00032 0.00023 0.00051 -0.00036 -0.00015 0.00000 0.00010 -0.00010 0.00013 -0.00022 0.00009 -0.00008 0.00027 -0.00019 0.00017 0.00008 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00009 0.00010 -0.00012 -0.00011 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 0.00008 0.00048 0.00016 0.00116 -0.00028 -0.00016 -0.00017 -0.00040 -0.00040 0.00024 -0.00009 0.00001 -0.00021 -0.00005 -0.00014 -0.00003 -0.00003 0.00020 -0.00007 -0.00013 -0.00042 0.00033 0.00100 0.00100 0.00080 0.00027 -0.00006 -0.00020 -0.00038 0.00050 -0.00013 0.00003 0.00013 -0.00015 -0.00002 0.00020 -0.00019 0.00001 -0.00005 0.00004 0.00011 -0.00018 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00005 -0.00002 0.00177 0.00174 -0.00188 -0.00191 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00105 0.00392 0.00104 0.00105 -0.00088 -0.00089 -0.00312 -0.00084 -0.00084 0.00169 -0.00108 0.00003 -0.00168 -0.00004 0.00044 0.00001 0.00011 -0.00219 0.00050 0.00169 0.00222 -0.00297 0.00210 0.00210 0.00390 0.00055 -0.00116 0.00060 0.00239 -0.00130 -0.00109 0.00027 0.00049 -0.00076 0.00049 -0.00111 0.00062 -0.00062 0.00167 -0.00105 0.00051 0.00067 -0.00118 0.00018 0.00016 -0.00009 -0.00011 -0.00074 -0.00049 -0.00044 -0.00019 0.00006 0.00023 -0.00028 -0.00012 -0.00090 0.00042 0.00045 0.00103 0.00075 0.00488 0.00519 -0.00680 -0.00650 0.00007 0.00005 0.00004 0.00001 0.00002 0.00011 -0.00016 -0.00007 0.00001 -0.00005 0.00004 -0.00002 -0.00006 0.00000 -0.00015 -0.00009 -0.00097 0.00440 0.00120 0.00221 -0.00116 -0.00105 -0.00329 -0.00124 -0.00124 0.00193 -0.00117 0.00005 -0.00189 -0.00009 0.00030 -0.00001 0.00008 -0.00198 0.00043 0.00155 0.00180 -0.00264 0.00304 0.00304 0.00463 0.00082 -0.00122 0.00040 0.00201 -0.00080 -0.00121 0.00030 0.00061 -0.00091 0.00047 -0.00091 0.00044 -0.00061 0.00162 -0.00100 0.00063 0.00049 -0.00111 0.00016 0.00013 -0.00009 -0.00012 -0.00070 -0.00048 -0.00042 -0.00019 0.00007 0.00023 -0.00025 -0.00009 -0.00086 0.00041 0.00045 0.00098 0.00073 0.00668 0.00695 -0.00871 -0.00843 0.00008 0.00005 0.00003 0.00001 0.00002 0.00010 -0.00016 -0.00008 0.00001 -0.00004 0.00004 -0.00002 -0.00006 -0.00001 -0.00015 -0.00009 2.68402 2.65889 2.62344 2.66709 2.59217 2.57288 2.65119 1.93166 1.93168 2.69398 2.61896 2.06376 2.63523 2.06453 2.72601 2.06562 2.06773 1.84296 2.14404 2.29619 1.86274 1.90427 2.02910 2.02902 1.98062 1.91253 2.07188 2.29878 1.90227 2.12869 2.25222 2.06640 2.02564 2.19114 2.07313 2.07000 2.14005 2.10398 2.07685 2.10236 2.10694 2.09401 2.08224 0.00005 -3.14159 -3.14148 0.00007 -0.00049 -3.14140 3.14103 0.00013 0.00002 -3.14159 -3.14149 0.00008 -0.00071 0.00039 -3.14115 0.00075 3.14159 -1.94294 1.19949 1.93827 -1.20248 -0.00007 3.14142 3.14146 -0.00023 -0.00009 -3.14151 3.14152 0.00010 0.00000 3.14159 -3.14148 0.00010 0.00008 -3.14150 3.14150 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001459 0.000329 0.007639 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449146e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 4 4 4 5 7 7 8 8 9 9 10 5 6 7 3 5 6 6 15 16 8 9 11 10 12 10 13 14 1.4208 1.4047 1.3876 1.4102 1.3723 1.3621 1.4047 1.0228 1.0229 1.4246 1.3865 1.0921 1.3955 1.0925 1.4424 1.0931 1.0942 -DE/DX = -0.0004|-DE/DX = 0.0015|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 5 6 3 2 6 6 15 1 1 2 1 1 3 1 1 9 5 5 10 7 7 10 8 8 9 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 6 15 16 16 2 8 8 3 4 4 9 11 11 10 12 12 10 13 13 9 14 14 105.7077 122.8194 131.4729 106.6244 109.2582 116.0846 116.0798 113.2157 109.5329 118.7796 131.6875 108.8768 122.0109 129.1123 118.3792 116.0257 125.5951 118.7547 118.6545 122.5908 120.5843 118.902 120.5137 120.6827 119.9501 119.3671 -DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 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 6 6 7 7 5 5 7 7 5 5 6 6 5 3 3 2 2 15 15 16 16 1 1 2 2 1 1 11 11 5 5 12 12 7 7 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 3 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 8 2 8 3 4 3 4 9 11 9 11 6 1 8 1 4 1 3 1 3 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 -0.0065 -180.0072 -179.9887 0.0106 0.012 -179.9615 179.992 0.0185 -0.0028 -180.0133 -179.9799 0.0096 0.0089 -0.0012 -180.0004 -0.0131 179.9579 -111.7047 68.3276 111.5537 -68.414 -0.0086 179.987 179.9905 -0.0139 -0.0068 -180.0014 180.0049 0.0103 -0.0005 180.0022 -179.996 0.0068 0.0085 -179.9942 180.003 -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 = 0.0001|-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 = 0.0|-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 0 128.091 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.272863 0.000000 2.252126 1.335004 0.000000 2.475068 3.620153 2.545547 0.000000 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0.06697 0.06651 0.09047 0.04551 -0.09975 0.14633 -0.03821 0.12375 -0.02532 0.13290 0.02056 -0.07653 0.01905 -0.06229 -0.07831 -0.19357 0.06346 -0.26242 0.03646 -0.26449 -0.97444 0.62903 -0.05973 -0.03902 0.07086 -0.00061 0.15325 -0.14731 0.26296 0.35726 0.26963 -0.57744 0.00917 -0.00718 -0.00195 -0.00014 -0.00113 -0.00168 -0.00587 -0.01526 0.01236 -0.00642 -0.00009 0.00084 0.00011 -0.00001 0.00054 0.00065 0.00037 0.00098 0.00039 0.00059 -0.00557 -0.00794 0.00593 0.00907 0.00671 0.02386 0.00007 -0.00467 -0.03534 0.06055 -0.01544 -0.12953 -0.01244 0.03633 -0.01720 0.07009 0.00028 -0.01313 0.01314 -0.04330 0.01517 0.01933 0.00292 0.08993 -0.02621 -0.01296 0.17068 -0.33016 -0.97597 -0.00249 0.13396 -0.14206 -0.22298 1.43460 -0.29288 -0.04168 -0.66249 0.07635 -0.19953 0.15359 0.45282 0.27516 0.21303 0.36530 0.00481 0.24888 0.07052 -0.11727 0.03447 -0.61095 0.19811 0.23462 -0.00330 -0.07890 0.03092 0.26541 0.20891 0.21203 -0.36165 0.17439 0.04815 0.75891 0.41468 0.47078 -0.65614 0.71138 -0.02372 0.77579 -0.39413 0.64452 0.22048 0.25762 0.62999 -0.50028 -0.03840 0.15842 -0.31849 -0.01982 -0.03725 0.39473 1.52548 -1.59732 -0.29395 0.10672 -0.00292 -0.08849 -0.12363 0.21259 -0.11707 -0.29312 -0.37107 1.19401 -0.06160 -0.00406 0.02034 -0.00181 0.01100 -0.00303 -0.01264 -0.00723 -0.03200 0.05464 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15928 0.83093 0.84190 0.70823 1.00717 1.00352 1.06104 0.11862 0.11253 0.40755 1.15996 0.83003 0.90645 0.79538 0.84516 1.11901 0.89797 -0.02356 0.27267 0.29154 1.15998 0.83003 0.90738 0.79479 1.09913 0.90057 0.85706 0.21981 0.01584 0.28250 1.15930 0.83106 0.84013 0.76621 1.05684 1.06401 0.96962 0.32668 0.37528 0.19206 1.17444 0.81403 0.78378 0.28883 0.94089 0.76330 0.85108 -0.05443 0.04276 0.21991 1.17432 0.81440 0.76924 0.26858 0.77516 0.86806 0.90394 0.14702 0.02882 0.23614 1.17437 0.81425 0.76289 0.46583 0.89185 0.90261 0.80142 0.02741 0.13071 0.21283 1.17435 0.81413 0.75606 0.51905 0.89956 0.96858 0.76565 0.02321 0.13267 0.21776 1.17435 0.81420 0.75338 0.51524 0.93000 0.92669 0.77687 0.03223 0.04234 0.24379 1.17438 0.81421 0.75740 0.49001 0.95127 0.90661 0.76479 0.13574 -0.06836 0.24417 0.50667 0.21165 0.50966 0.22954 0.51365 0.25220 0.51538 0.24116 0.49673 0.19411 0.49672 0.19411 -2.4874 -4.1073 -0.3267 4.8128 -48.5004 -59.6787 -58.3972 -9.8051 -0.2700 -0.5564 7.0250 -4.1532 -2.8717 -9.8051 -0.2700 -0.5564 -2.8530 3.2074 -3.1214 -14.0285 -23.8548 -3.8134 12.6941 2.4731 -2.3346 -2.8105 -914.1978 -567.4607 -67.0225 -61.6718 -16.7302 9.4030 -14.2799 -17.5345 -14.2678 -235.7874 -186.7120 -104.2839 -5.6221 -4.4183 -2.5505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.281651 0.000000 2.250871 1.410195 0.000000 2.457272 3.636522 2.498463 0.000000 1.420836 1.372332 2.231431 3.601220 0.000000 1.404696 2.260733 1.362065 1.404688 2.252247 0.000000 1.387632 3.602121 3.614365 3.072007 2.466066 2.545676 0.000000 2.448903 2.552074 3.639863 4.866173 1.424569 3.598532 2.859960 0.000000 2.382620 4.166326 4.581436 4.443190 2.816849 3.745104 1.386512 2.466204 0.000000 2.780030 3.755830 4.592951 5.189825 2.426836 4.158773 2.457231 1.395507 1.442383 0.000000 2.109020 4.386364 4.079730 2.785613 3.418397 2.797991 1.092069 3.948848 2.208548 3.483041 0.000000 3.433381 2.861930 4.172542 5.765345 2.171573 4.423226 3.952125 1.092545 3.473942 2.187136 5.040061 0.000000 3.371971 5.257114 5.610357 5.161763 3.909935 4.666239 2.140619 3.453820 1.093086 2.208251 2.551389 4.381275 0.000000 3.873858 4.689172 5.634249 6.273081 3.424618 5.251828 3.437510 2.160834 2.196710 1.094152 4.388559 2.530392 2.533995 0.000000 3.134805 4.136362 2.933909 1.022846 4.208894 2.069507 3.711416 5.478789 5.062476 5.816570 3.354098 6.349030 5.742230 6.889729 0.000000 3.133911 4.136076 2.934315 1.022858 4.208043 2.069465 3.710022 5.477596 5.060829 5.815044 3.352709 6.347965 5.740444 6.888100 1.708006 0.000000 2.6852791 1.3103344 0.8851539 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2542 LenP2D= 9523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.51D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -450.466658931373 -450.444155556076 0.022503375296 -450.587247984512 -0.143092428436 -450.596897193882 -0.009649209370 -450.612960103586 -0.016062909703 -450.615424253288 -0.002464149702 -450.615717802648 -0.000293549360 -450.615721502116 -0.000003699468 -450.615725370140 -0.000003868024 -450.615714495830 0.000010874310 -450.615714497661 -0.000000001831 -450.615714595803 -0.000000098142 -450.615714622703 -0.000000026900 -450.615714631710 -0.000000009007 -450.615714632019 -0.000000000309 -450.615714632033 -0.000000000014 -450.615714632030 0.000000000003 -450.615714632 17 4.487385118136e+02 -2.029799272479e+03 6.401893320804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038374. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.78600651e-01 -1.61593091e+00 -1.28515202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.004009372 0.003334452 0.000327478 -0.038546743 0.033349082 0.000489963 0.038159023 -0.034401390 -0.000567217 0.002204040 0.016242666 0.001009710 0.001513595 -0.011698863 -0.000622986 -0.018841727 -0.004282825 -0.000920892 0.021710691 -0.001008808 0.000752743 0.023202100 0.019761209 0.001979795 -0.016080012 0.002737618 -0.000443340 -0.017479314 -0.016304188 -0.001576514 0.000992395 0.002484908 0.000175819 -0.000997719 0.000867050 0.000014098 0.000620657 -0.003443312 -0.000168005 -0.001928833 0.001970798 0.000043036 0.000487694 -0.005190670 0.006410504 0.000974780 -0.004417726 -0.006904193 0.038546743 0.013275846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -450.622359846913 -450.622474447972 -0.000114601059 -450.622447421680 0.000027026292 -450.622492389549 -0.000044967869 -450.622494907234 -0.000002517685 -450.622470773214 0.000024134020 -450.622470241517 0.000000531698 -450.622470948342 -0.000000706825 -450.622470937550 0.000000010792 -450.622470955625 -0.000000018074 -450.622470956618 -0.000000000994 -450.622470956618 0.000000000000 -450.622470956630 -0.000000000012 -450.622470957 13 4.485854404771e+02 -2.028544043677e+03 6.396866059012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038350. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.088994 -14.020245 -14.014210 -14.012269 -9.993530 -9.975343 -9.968503 -9.934888 -9.934656 -9.934459 -0.989405 -0.875964 -0.843239 -0.766265 -0.729744 -0.693101 -0.612533 -0.587179 -0.568242 -0.498103 -0.481376 -0.469344 -0.454043 -0.433092 -0.427669 -0.420786 -0.363202 -0.346284 -0.323425 -0.299151 -0.260986 -0.250139 -0.234462 -0.203482 -0.200672 -0.084604 -0.047951 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-1.47002 -0.00477 0.23032 0.07950 -0.12900 -0.17475 0.26137 0.29912 -0.38278 -0.35591 1.20529 -0.05259 -0.00057 0.02095 0.00344 0.01492 -0.00004 -0.00027 -0.00265 -0.03752 0.05146 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15925 0.83093 0.84428 0.68807 1.01403 1.00920 1.06914 0.10780 0.09831 0.40350 1.16011 0.82990 0.91343 0.82710 0.82659 1.08760 0.89610 -0.00444 0.27755 0.30223 1.16012 0.82992 0.91418 0.82404 1.07392 0.89046 0.84456 0.23259 0.03469 0.28554 1.15911 0.83132 0.82095 0.72905 1.09900 1.06610 0.97063 0.37960 0.36069 0.21061 1.17442 0.81404 0.78483 0.26661 0.94384 0.77451 0.84824 -0.06435 0.03853 0.21865 1.17429 0.81441 0.76937 0.24296 0.78812 0.87422 0.90045 0.13575 0.01186 0.22801 1.17437 0.81427 0.76365 0.46324 0.89726 0.89977 0.79759 0.03309 0.13066 0.21623 1.17437 0.81416 0.75551 0.52921 0.89647 0.96195 0.76233 0.02695 0.13337 0.22344 1.17437 0.81423 0.75258 0.52390 0.91999 0.92537 0.77696 0.03526 0.04218 0.24817 1.17441 0.81423 0.75768 0.50325 0.94552 0.90017 0.75697 0.13669 -0.06302 0.24854 0.50779 0.21291 0.50900 0.23137 0.51219 0.25459 0.51365 0.24402 0.49162 0.18968 0.49162 0.18972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C H H H H H H -0.224506 -0.116167 -0.090023 -0.627078 0.200691 0.060564 -0.190119 -0.277755 -0.213001 -0.174461 0.279302 0.259631 0.233217 0.242332 0.318708 0.318664 0.00000 -1.02252290e+00 -1.84599465e+00 -1.44577660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5990 -4.6920 -0.3675 5.3764 -50.1335 -58.2868 -58.3176 -11.1002 -0.4140 -0.5409 5.4458 -2.7075 -2.7383 -11.1002 -0.4140 -0.5409 -9.5736 -5.9875 -3.4130 -10.1324 -25.8365 -4.2737 13.2021 0.5996 -2.4911 -2.6488 -938.5052 -559.5857 -67.2723 -65.4119 -18.1698 -7.3980 -14.8239 -17.8818 -14.5542 -225.8202 -185.5170 -103.4705 -5.1180 -4.6767 -5.2104 0 -450.622471 6.926E-9 5.764E-4 4.0488415,-2.0129585,-2.0358831,-8.2527545,-0.3077808,-0.4021132 C01 [X(C6H6N4)] -1.0225229 -1.8459947 -0.1445777 @ -0.001594902 -0.000233482 -0.000099673 -0.000243756 -0.000947891 -0.000033806 0.000615019 0.000003820 -0.000014227 0.000034295 0.000865229 0.000071857 0.001211114 0.000312440 0.000064982 0.001709015 0.000278046 0.000096553 -0.000884892 0.000144528 -0.000032203 -0.001452983 -0.000885813 -0.000109591 0.000680671 -0.000667964 -0.000011769 0.000751693 0.001043941 0.000088519 -0.000083371 -0.000060674 0.000000441 0.000154198 0.000030146 0.000004274 -0.000166158 0.000163901 0.000009109 -0.000049789 -0.000140314 -0.000009353 -0.000325436 0.000061298 -0.000147444 -0.000354717 0.000032790 0.000122331 128.091 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000253286 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6345.inp" -scrdir="/scratch/" chk=000253286-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 000253286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 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 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 (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| 0.001771 0.000585 0.008280 0.002631 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.670485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.6495251188 112 264 112 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.281651 0.000000 2.250871 1.410195 0.000000 2.457272 3.636522 2.498464 0.000000 1.420837 1.372331 2.231431 3.601221 0.000000 1.404695 2.260733 1.362066 1.404689 2.252246 0.000000 1.387631 3.602120 3.614365 3.072007 2.466066 2.545675 0.000000 2.448904 2.552073 3.639862 4.866173 1.424569 3.598531 2.859960 0.000000 2.382620 4.166326 4.581436 4.443190 2.816850 3.745104 1.386512 2.466205 0.000000 2.780031 3.755830 4.592951 5.189825 2.426837 4.158772 2.457231 1.395508 1.442383 0.000000 2.109020 4.386364 4.079730 2.785613 3.418397 2.797990 1.092069 3.948848 2.208547 3.483041 0.000000 3.433382 2.861930 4.172542 5.765345 2.171573 4.423226 3.952125 1.092546 3.473943 2.187136 5.040061 0.000000 3.371971 5.257114 5.610358 5.161764 3.909936 4.666238 2.140620 3.453821 1.093086 2.208251 2.551388 4.381275 0.000000 3.873859 4.689172 5.634250 6.273081 3.424619 5.251828 3.437511 2.160835 2.196711 1.094152 4.388559 2.530392 2.533995 0.000000 3.134804 4.136362 2.933909 1.022846 4.208894 2.069507 3.711415 5.478789 5.062475 5.816570 3.354098 6.349030 5.742230 6.889730 0.000000 3.133910 4.136076 2.934315 1.022858 4.208043 2.069465 3.710021 5.477595 5.060828 5.815044 3.352709 6.347965 5.740444 6.888100 1.708007 0.000000 C6H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:10,9,8,7,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;s2;;s1s2;s1s3s4;s1;s5;s7;s8s9;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 2.6852787 1.3103345 0.8851539 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2542 LenP2D= 9523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.51D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -450.480009000578 -450.463532531928 0.016476468649 -450.590690544743 -0.127158012815 -450.596311302627 -0.005620757884 -450.619006935654 -0.022695633028 -450.622086700578 -0.003079764924 -450.622395395109 -0.000308694531 -450.622399765844 -0.000004370734 -450.622403018941 -0.000003253097 -450.622450247050 -0.000047228109 -450.622450230818 0.000000016232 -450.622450361153 -0.000000130335 -450.622450382031 -0.000000020878 -450.622450392209 -0.000000010177 -450.622450392530 -0.000000000322 -450.622450392577 -0.000000000046 -450.622450392584 -0.000000000008 -450.622450393 17 4.485855556374e+02 -2.028544441173e+03 6.396869100245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21038534. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21031725. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 3.23D+02 1.26D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.05D+02 2.04D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 6.23D-01 1.26D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 4.58D-04 3.53D-03. 40 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.43D-07 5.08D-05. 8 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 9.26D-12 4.22D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 7.88D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.192 -3.362 96.704 0.006 0.001 39.910 269.608 -23.488 228.741 0.024 0.012 60.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT374.600S 2018-02-15T06:35:10.000+01:00 -14.08900 -14.02024 -14.01419 -14.01227 -9.99352 -9.97534 -9.96849 -9.93488 -9.93465 -9.93445 -0.98940 -0.87596 -0.84323 -0.76626 -0.72974 -0.69310 -0.61253 -0.58718 -0.56824 -0.49810 -0.48137 -0.46934 -0.45404 -0.43309 -0.42766 -0.42078 -0.36320 -0.34628 -0.32342 -0.29915 -0.26098 -0.25014 -0.23445 -0.20348 -0.20067 -0.08460 -0.04795 -0.00953 0.04367 0.06851 0.09390 0.09675 0.11490 0.12196 0.12945 0.13221 0.15689 0.18305 0.20316 0.21284 0.22145 0.23650 0.25108 0.26075 0.27651 0.29163 0.30997 0.31623 0.33171 0.33558 0.35184 0.36971 0.37075 0.37498 0.38779 0.40357 0.43136 0.44119 0.45197 0.46621 0.48452 0.50235 0.52833 0.54345 0.54544 0.57731 0.58104 0.59466 0.59509 0.65419 0.66016 0.66816 0.70511 0.75203 0.76991 0.86705 0.87888 0.89599 0.90441 0.92127 0.93624 0.93696 0.97746 1.01253 1.09191 1.15851 1.24821 1.28667 1.37317 1.41879 1.47840 1.53787 22.28068 22.44171 22.46494 22.54116 22.62560 22.70297 31.41320 31.46219 31.52523 31.55347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C H H H H H H -0.224828 -0.116191 -0.090029 -0.627206 0.200802 0.060928 -0.189835 -0.277857 -0.213053 -0.174472 0.279242 0.259630 0.233202 0.242347 0.318680 0.318637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.224828 -0.116191 -0.090029 0.010112 0.200802 0.060928 0.089408 -0.018226 0.020150 0.067875 0.00000 7.85640515e-01 -1.96384708e+00 7.44114802e-04 1.26191907e+02 -3.36181850e+00 9.67037355e+01 6.36343570e-03 7.42437362e-04 3.99103959e+01 -176.3154 -12.1187 -0.0015 -0.0012 -0.0011 11.9949 16.6573 159.3024 207.9348 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 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 -176.2994 159.2951 207.9334 255.2977 321.7466 431.7966 495.1363 532.8909 578.0583 591.4448 624.5531 637.9584 730.8901 752.9129 760.9414 768.6052 852.5911 889.2507 946.3349 978.9079 997.9976 1002.0932 1071.1587 1126.1016 1152.8742 1159.0674 1234.9164 1253.8553 1303.0637 1358.6363 1428.7918 1482.1196 1494.5439 1522.2056 1625.7740 1644.4492 3157.2431 3174.0983 3189.7623 3197.8640 3483.9484 3595.0839 1.0766 3.7404 5.5829 4.1408 3.9568 2.9405 3.5551 3.6646 3.6228 4.5235 2.2392 7.2812 6.5533 3.9845 1.4093 6.3637 1.4285 7.6392 1.3334 1.2909 2.2215 11.2071 4.3265 1.5138 1.4887 1.3017 4.3331 2.4041 1.8594 3.0286 2.7607 6.8506 5.0497 6.4712 6.4344 1.0921 1.0879 1.0896 1.0965 1.1009 1.0449 1.0990 0.0197 0.0559 0.1422 0.1590 0.2413 0.3230 0.5135 0.6131 0.7132 0.9323 0.5146 1.7460 2.0626 1.3308 0.4808 2.2149 0.6118 3.5591 0.7035 0.7288 1.3036 6.6307 2.9248 1.1310 1.1658 1.0303 3.8934 2.2269 1.8602 3.2938 3.3206 8.8663 6.6456 8.8345 10.0202 1.7400 6.3895 6.4678 6.5730 6.6329 7.4722 8.3686 37.3258 1.6671 0.5298 7.0067 3.0737 11.0716 24.3201 45.8111 1.2915 35.9861 119.5525 1.9993 0.3447 7.7079 103.2820 2.1153 0.0002 3.8739 1.3295 0.0887 5.4593 12.4533 7.3063 6.6593 0.5232 2.3729 3.1990 9.8229 15.2119 54.1747 6.2303 72.4897 27.9722 4.2792 9.8884 34.7394 6.4860 2.8236 2.4647 9.2384 12.6498 22.5688 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.02 -0.47 0.48 0.19 0.48 -0.48 0.19 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 -0.36 0.00 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 0.44 -0.10 -0.20 0.35 0.10 0.20 0.35 0.00 0.00 -0.27 0.00 0.00 0.14 0.00 0.00 0.30 0.00 0.00 -0.08 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 0.27 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.59 0.00 0.00 0.26 -0.13 0.17 -0.03 0.13 -0.17 -0.03 0.01 0.13 0.00 -0.04 0.09 0.00 -0.04 0.04 0.00 0.32 -0.17 0.00 0.00 0.12 0.00 0.04 0.05 0.00 -0.15 0.05 0.00 0.03 -0.02 0.00 -0.15 -0.09 0.00 -0.09 -0.12 0.00 -0.30 0.13 0.00 0.17 -0.08 0.00 -0.21 -0.13 0.00 -0.08 -0.20 0.00 0.36 -0.34 0.00 0.36 -0.34 0.00 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.37 0.36 0.11 -0.35 -0.36 -0.11 -0.35 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.21 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.65 0.00 0.00 -0.64 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.01 0.04 0.03 -0.12 -0.09 0.00 0.21 -0.06 0.00 0.08 0.17 0.00 0.06 -0.04 0.00 0.01 -0.20 0.00 -0.12 0.08 0.00 -0.05 -0.04 0.00 -0.07 0.02 0.00 -0.05 0.12 0.00 0.00 0.11 0.00 0.08 -0.11 0.00 -0.29 0.11 0.00 -0.01 0.15 0.00 -0.01 0.10 0.00 0.25 -0.50 -0.03 0.26 -0.50 0.03 0.07 -0.07 0.00 0.07 -0.05 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