Gaussian 09 GINC-KIMIK2023 CBGUSER 000249308 EM64L-G09RevD.01 3-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 148.142 0 1 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5251.inp" -scrdir="/scratch/" chk=000249308.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 000249308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 9 9 10 5 6 8 6 8 13 6 10 7 11 12 14 15 16 9 10 17 18 1.8284 1.7603 1.2113 1.3868 1.4625 1.026 1.3324 1.3951 1.5106 1.1087 1.1087 1.0996 1.0996 1.1013 1.4488 1.3659 1.0894 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 6 1 1 1 7 7 11 1 1 3 5 5 5 14 14 15 2 2 3 8 8 10 4 4 9 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 8 13 13 10 7 11 12 11 12 12 3 4 4 14 15 16 15 16 16 3 9 9 10 17 17 9 18 18 103.8332 120.3372 121.7452 117.9176 117.5601 105.4561 109.8592 109.8612 112.6058 112.6067 106.4728 116.104 119.7799 124.1161 112.7648 112.7697 110.4155 107.5178 106.4938 106.4872 115.9175 130.2924 113.7901 121.4651 115.8678 122.6671 122.7314 114.3027 122.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 8 8 13 13 6 6 13 13 10 10 6 6 1 1 1 11 11 11 12 12 12 2 2 3 3 8 8 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 6 6 6 6 6 6 8 8 8 8 6 6 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 7 11 12 3 4 1 4 1 4 2 9 2 9 1 3 9 18 14 15 16 14 15 16 14 15 16 10 17 10 17 4 18 4 18 179.9806 -58.4254 58.3844 179.9987 0.0066 -179.9858 0.0058 0.0067 179.9984 179.9959 -0.004 0.0031 -179.9968 179.9859 -0.0055 0.0038 -179.9943 -61.056 60.9603 179.9496 179.1478 -58.8359 60.1534 58.7432 -179.2405 -60.2513 -179.9973 0.0015 0.0025 -179.9986 -0.0025 179.9953 179.9987 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3023 LenP2D= 10383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00626 0.00895 0.01148 0.01333 0.01428 0.01801 0.01959 0.02045 0.02221 0.02353 0.04702 0.05191 0.05551 0.05900 0.10973 0.13562 0.15225 0.16000 0.16000 0.16005 0.16033 0.16104 0.17458 0.22199 0.22482 0.23775 0.24573 0.24999 0.25999 0.28417 0.30076 0.32556 0.32738 0.33543 0.33572 0.33726 0.33957 0.34304 0.34886 0.35209 0.37692 0.43536 0.44532 0.47015 0.51292 0.57245 0.93154 RFO step: Lambda=-6.67947616D-06. 1 2 3 0.00207888 0.00000278 0.00000000 0.00000218 0.00000166 0.00000166 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 3.59358 3.43957 2.38848 2.61346 2.73513 1.94100 2.51634 2.63397 2.90072 2.07905 2.07904 2.08676 2.08679 2.08849 2.75626 2.61916 2.06341 2.06884 1.74554 2.15909 2.11288 2.01122 2.03343 1.89618 1.86333 1.86325 1.96995 1.97010 1.89503 2.02312 2.11418 2.14589 1.95067 1.95073 1.90101 1.89315 1.88293 1.88297 2.08766 2.23866 1.95687 2.10012 2.05462 2.12845 2.17097 2.00290 2.10931 3.14071 -1.01312 1.01123 3.14032 -0.00130 3.14152 -0.00005 -0.00119 3.14043 -3.14143 0.00003 0.00122 -3.14051 3.14159 -0.00003 0.00014 -3.14152 -1.06295 1.06262 3.14146 -3.12601 -1.00044 1.07841 1.00009 3.12566 -1.07868 3.14151 -0.00023 0.00007 3.14151 -0.00016 3.14150 3.14159 0.00006 0.00063 -0.00068 -0.00054 0.00050 -0.00028 -0.00016 -0.00048 0.00023 -0.00077 0.00008 0.00008 -0.00006 -0.00006 0.00004 -0.00009 -0.00013 -0.00007 -0.00001 -0.00039 -0.00035 0.00013 0.00022 0.00013 -0.00050 0.00008 0.00010 0.00019 0.00018 -0.00006 -0.00002 -0.00012 0.00014 0.00009 0.00008 0.00010 -0.00006 -0.00011 -0.00011 0.00007 -0.00031 0.00024 0.00007 -0.00010 0.00003 -0.00022 -0.00006 0.00028 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00013 0.00011 -0.00013 -0.00008 -0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00125 0.00063 0.00025 -0.00002 -0.00090 -0.00001 -0.00015 -0.00003 -0.00004 -0.00007 -0.00008 -0.00013 -0.00012 -0.00005 -0.00017 -0.00004 -0.00010 0.00004 0.00021 -0.00011 0.00008 0.00003 0.00006 0.00015 -0.00069 -0.00068 0.00028 0.00028 0.00055 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00008 0.00008 0.00002 0.00002 -0.00035 -0.00009 0.00043 -0.00027 0.00041 -0.00014 -0.00008 0.00017 -0.00010 0.00016 0.00018 0.00014 -0.00014 -0.00016 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00054 0.00062 0.00059 -0.00063 -0.00055 -0.00058 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00313 -0.00215 -0.00034 0.00114 -0.00074 -0.00040 -0.00087 0.00051 -0.00242 0.00021 0.00021 -0.00014 -0.00016 0.00016 -0.00020 -0.00017 -0.00020 -0.00006 -0.00171 -0.00132 0.00044 0.00088 0.00050 -0.00266 -0.00069 -0.00058 0.00142 0.00133 0.00094 -0.00008 -0.00048 0.00057 0.00061 0.00055 0.00048 -0.00004 -0.00087 -0.00083 0.00056 -0.00148 0.00092 0.00031 -0.00054 0.00024 -0.00098 -0.00061 0.00159 0.00067 0.00046 0.00094 0.00000 0.00012 -0.00032 -0.00045 -0.00021 -0.00034 -0.00068 0.00077 -0.00078 0.00066 -0.00023 -0.00010 0.00026 0.00019 -0.00045 0.00033 -0.00005 0.00130 0.00208 0.00170 -0.00212 -0.00134 -0.00172 0.00100 0.00103 -0.00059 -0.00056 0.00012 0.00020 0.00009 0.00017 0.00438 -0.00153 -0.00008 0.00112 -0.00164 -0.00041 -0.00102 0.00047 -0.00246 0.00013 0.00013 -0.00027 -0.00029 0.00011 -0.00037 -0.00021 -0.00030 -0.00002 -0.00151 -0.00143 0.00052 0.00091 0.00056 -0.00252 -0.00138 -0.00126 0.00170 0.00160 0.00148 -0.00008 -0.00045 0.00053 0.00058 0.00053 0.00040 0.00005 -0.00086 -0.00081 0.00021 -0.00157 0.00135 0.00004 -0.00013 0.00009 -0.00105 -0.00044 0.00149 0.00084 0.00064 0.00107 -0.00014 -0.00004 -0.00032 -0.00042 -0.00023 -0.00033 -0.00067 0.00074 -0.00076 0.00065 -0.00022 -0.00011 0.00026 0.00019 -0.00050 0.00036 -0.00005 0.00185 0.00271 0.00229 -0.00275 -0.00189 -0.00231 0.00098 0.00100 -0.00057 -0.00055 0.00011 0.00018 0.00009 0.00016 3.59796 3.43804 2.38840 2.61458 2.73349 1.94059 2.51532 2.63444 2.89826 2.07918 2.07917 2.08649 2.08650 2.08860 2.75590 2.61895 2.06311 2.06882 1.74404 2.15766 2.11339 2.01213 2.03400 1.89366 1.86195 1.86199 1.97165 1.97170 1.89651 2.02304 2.11373 2.14642 1.95125 1.95126 1.90141 1.89320 1.88208 1.88216 2.08787 2.23709 1.95823 2.10015 2.05449 2.12854 2.16992 2.00246 2.11080 3.14155 -1.01248 1.01230 3.14018 -0.00134 3.14120 -0.00047 -0.00142 3.14010 3.14109 0.00077 0.00046 -3.13986 3.14137 -0.00015 0.00040 -3.14132 -1.06345 1.06298 3.14141 -3.12416 -0.99774 1.08070 0.99734 3.12376 -1.08099 -3.14069 0.00077 -0.00050 3.14096 -0.00005 -3.14150 -3.14151 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000768 0.000210 0.007103 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.026274e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 9 9 10 5 6 8 6 8 13 6 10 7 11 12 14 15 16 9 10 17 18 1.9016 1.8201 1.2639 1.383 1.4474 1.0271 1.3316 1.3938 1.535 1.1002 1.1002 1.1043 1.1043 1.1052 1.4586 1.386 1.0919 1.0948 -DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0 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 5 6 6 8 6 1 1 1 7 7 11 1 1 3 5 5 5 14 14 15 2 2 3 8 8 10 4 4 9 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 8 13 13 10 7 11 12 11 12 12 3 4 4 14 15 16 15 16 16 3 9 9 10 17 17 9 18 18 100.0123 123.7067 121.0589 115.2343 116.5071 108.6429 106.7612 106.7562 112.8698 112.8782 108.5775 115.9162 121.1336 122.9502 111.7651 111.7685 108.9201 108.4695 107.8841 107.8861 119.6139 128.2655 112.1206 120.3278 117.7212 121.9511 124.3876 114.7578 120.8545 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-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 6 6 6 5 5 8 8 13 13 6 6 13 13 10 10 6 6 1 1 1 11 11 11 12 12 12 2 2 3 3 8 8 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 5 5 5 6 6 6 6 6 6 8 8 8 8 6 6 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 7 11 12 3 4 1 4 1 4 2 9 2 9 1 3 9 18 14 15 16 14 15 16 14 15 16 10 17 10 17 4 18 4 179.9495 -58.0473 57.9391 179.9273 -0.0743 179.9956 -0.0027 -0.0681 179.9336 180.0096 0.0016 0.0699 -179.9381 179.9998 -0.002 0.0081 -179.9956 -60.9027 60.8835 179.9927 -179.1072 -57.3211 61.7881 57.3008 179.0869 -61.8038 -180.0048 -0.0133 0.004 179.9955 -0.0092 -180.0054 -180.0004 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.142 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.943072 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-0.05124 -0.02192 -0.02635 0.00832 -0.10788 -0.07303 -0.03898 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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|17 H 1S|2S|18 H 1S|2S 0.74103 1.22738 0.97726 1.00799 1.08318 0.81384 1.78935 1.79828 1.80974 0.21154 0.21055 0.20906 0.59422 0.70380 0.84520 0.25424 0.55065 0.89488 1.13242 0.85925 0.97133 0.82988 1.18111 1.19738 1.03851 0.31013 0.32938 0.36605 1.15925 0.83100 0.83670 0.73050 0.97688 0.99081 1.12717 0.05256 0.21231 0.44884 1.15966 0.83043 0.87896 0.72550 1.07150 0.97014 0.91594 0.17497 -0.03786 0.31325 1.17430 0.81422 0.72745 0.74175 0.83458 0.85993 0.96906 0.05739 0.10862 0.29652 1.17440 0.81431 0.77914 0.46016 0.87559 0.89736 0.79425 0.04791 0.12467 0.22278 1.17418 0.81437 0.72180 0.68626 0.86953 0.92409 0.93773 0.12464 0.21483 0.20805 1.17451 0.81404 0.79616 0.19334 0.81326 0.93017 0.77014 0.06529 0.11229 0.15740 1.17430 0.81421 0.75317 0.48294 0.95470 0.88766 0.81321 0.11942 0.01697 0.25807 1.17447 0.81413 0.77452 0.46201 0.87221 0.96134 0.73963 0.08978 0.14548 0.21752 0.50470 0.21186 0.50470 0.21182 0.48310 0.17619 0.51022 0.25491 0.51021 0.25494 0.50940 0.25725 0.50881 0.24082 0.51351 0.23922 -3.8052 -1.3456 -0.3301 4.0496 -68.3735 -63.8624 -67.6254 -7.0090 -0.6468 0.1984 -1.7531 2.7581 -1.0050 -7.0090 -0.6468 0.1984 -21.4506 -23.2765 11.5612 22.4458 -42.8333 -3.9858 18.3660 -5.7133 3.0548 -0.8802 -2263.7216 -429.7622 -94.8475 -51.2219 -53.8747 25.1859 -13.7236 -45.9379 -20.6474 -479.4125 -395.8505 -98.3927 -11.8096 -20.1678 18.8748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.056241 0.000000 2.725047 2.345287 0.000000 2.755415 4.171161 2.385176 0.000000 1.901639 6.467783 4.159829 2.932304 0.000000 1.820141 3.622391 1.382981 1.331592 2.851787 0.000000 2.799765 7.771519 5.427601 4.462063 1.534997 4.228438 0.000000 4.118566 1.263931 1.447367 2.911742 5.340779 2.495826 6.717256 0.000000 4.589275 2.451181 2.410833 2.458853 5.326215 2.771348 6.825781 1.458551 0.000000 4.031035 3.666178 2.707282 1.393838 4.312201 2.317895 5.845965 2.467774 1.385997 0.000000 2.456283 6.489098 4.282771 2.758112 1.100186 2.958383 2.208908 5.320324 5.138090 4.040226 0.000000 2.456208 6.488863 4.282489 2.755465 1.100181 2.957281 2.209007 5.319701 5.136580 4.037910 1.786629 0.000000 2.812262 2.515562 1.027131 3.308132 4.543389 2.105555 5.612015 2.101770 3.335641 3.734412 4.788997 4.789777 0.000000 3.002620 7.966767 5.646900 4.946787 2.198333 4.560703 1.104265 6.982448 7.211727 6.322174 3.128069 2.565790 5.713829 0.000000 3.002496 7.966758 5.646926 4.948222 2.198389 4.561287 1.104283 6.982756 7.212703 6.323610 2.565847 3.128181 5.712938 1.792056 0.000000 3.789924 8.620561 6.296525 4.994642 2.162820 5.012300 1.105183 7.503449 7.437010 6.324934 2.550547 2.550768 6.582855 1.786167 1.786205 0.000000 5.681184 2.749355 3.410534 3.446898 6.360875 3.863007 7.874926 2.191187 1.091909 2.171406 6.119518 6.117967 4.253921 8.272926 8.273982 8.441198 0.000000 4.857531 4.595986 3.800539 2.102244 4.766950 3.280783 6.284505 3.469628 2.162392 1.094785 4.375230 4.372365 4.827524 6.828266 6.830110 6.592567 2.525337 0.000000 3.0698035 0.5847522 0.4942885 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= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3015 LenP2D= 10306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.349291143966 -815.024152980426 0.325138163539 -815.501172597481 -0.477019617055 -815.562040247972 -0.060867650491 -815.586363529593 -0.024323281621 -815.607074492179 -0.020710962586 -815.608545873829 -0.001471381650 -815.608642381964 -0.000096508135 -815.608658891828 -0.000016509865 -815.608659784379 -0.000000892551 -815.608681522491 -0.000021738113 -815.608681543019 -0.000000020528 -815.608681593473 -0.000000050454 -815.608681707675 -0.000000114202 -815.608681732896 -0.000000025221 -815.608681733787 -0.000000000891 -815.608681733809 -0.000000000022 -815.608681733801 0.000000000008 -815.608681734 18 8.130665304077e+02 -3.085182586230e+03 8.738495573109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49707891e+00 -5.29381525e-01 -1.29868787e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003443832 0.028556279 0.003193759 0.067022959 0.041830992 0.007933534 -0.007053120 -0.023660781 -0.003069291 0.000278455 -0.004159031 -0.000492477 -0.002036314 -0.024952729 -0.003026225 0.011758914 -0.006654415 -0.000229217 -0.018126473 0.000845064 -0.000713195 -0.057348594 -0.017852558 -0.004666298 0.017392071 0.000509351 0.000840989 -0.017475229 -0.003719275 -0.001244613 0.000491201 0.004123824 0.003022072 0.000738988 0.004691266 -0.001935000 0.002834863 -0.000406589 0.000056948 0.001130055 0.001557489 0.003486351 0.001413181 0.002303168 -0.002921256 -0.000918676 -0.003152752 -0.000404685 0.001554556 -0.002037287 -0.000171989 0.001786995 0.002177986 0.000340594 0.067022959 0.015693280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.618813502147 -815.618839663267 -0.000026161120 -815.618725815855 0.000113847412 -815.618868119639 -0.000142303784 -815.618875063718 -0.000006944079 -815.618875184542 -0.000000120824 -815.618875225190 -0.000000040648 -815.618875227177 -0.000000001987 -815.618875227309 -0.000000000132 -815.618875227357 -0.000000000048 -815.618875227356 0.000000000001 -815.618875227 11 8.126205582116e+02 -3.068305199681e+03 8.656579809986e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116470 -18.744340 -14.071467 -14.016595 -10.026320 -10.019376 -9.962601 -9.945571 -9.924020 -9.910611 -7.718027 -5.741400 -5.735709 -5.727688 -0.965749 -0.921427 -0.841589 -0.762838 -0.722727 -0.673142 -0.617543 -0.600365 -0.553110 -0.523709 -0.482679 -0.445607 -0.428133 -0.424986 -0.414506 -0.381644 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80.071470 105.843606 495.219862 8.126205582116D+02 PT299.700S Sat Feb 3 18:36:15 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.277828 -0.215447 -0.366019 -0.002490 -0.583823 -0.190553 -0.675485 0.173391 -0.274651 -0.251072 0.283441 0.283475 0.340708 0.234872 0.234848 0.233345 0.250369 0.247264 0.00000 -10.01938 -9.96260 -9.94557 -9.92402 -9.91061 -7.71803 -5.74140 -5.73571 -5.72769 -0.96575 -0.92143 -0.84159 -0.76284 -0.72273 -0.67314 -0.61754 -0.60036 -0.55311 -0.52371 -0.48268 -0.44561 -0.42813 -0.42499 -0.41451 -0.38164 -0.36553 -0.35646 -0.34603 -0.34506 -0.32928 -0.30717 -0.30091 -0.23994 -0.23721 -0.21835 -0.21257 -0.08788 -0.04842 -0.02947 0.00630 0.05929 0.06363 0.09374 0.10277 0.11570 0.13226 0.13956 0.15236 0.15549 0.17094 0.17332 0.17961 0.20498 0.21536 0.23571 0.24505 0.25650 0.26822 0.27050 0.28015 0.29032 0.30825 0.31700 0.32186 0.33816 0.34856 0.37935 0.39383 0.39550 0.40309 0.43202 0.45905 0.46424 0.50092 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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|17 H 1S|2S|18 H 1S|2S 0.74106 1.22732 0.97801 1.00769 1.08551 0.83891 1.78837 1.79684 1.81000 0.21205 0.21111 0.20932 0.57588 0.67996 0.84422 0.29077 0.55928 0.91717 1.13253 0.85917 0.97537 0.85521 1.13153 1.20095 1.04044 0.31386 0.35957 0.38263 1.15924 0.83102 0.83644 0.72570 0.97650 1.00042 1.12455 0.02729 0.21809 0.44354 1.15968 0.83041 0.88070 0.72961 1.07091 0.97324 0.90950 0.17398 -0.04742 0.30994 1.17438 0.81420 0.72883 0.75167 0.82698 0.82634 0.97032 0.06425 0.12174 0.28026 1.17444 0.81433 0.77403 0.48383 0.85669 0.89308 0.78944 0.05042 0.12020 0.22029 1.17422 0.81439 0.72198 0.69489 0.85476 0.92432 0.93540 0.11722 0.21464 0.20908 1.17456 0.81411 0.79362 0.21961 0.80723 0.91751 0.76075 0.06009 0.12095 0.16972 1.17434 0.81422 0.75470 0.49755 0.94723 0.88727 0.79739 0.11069 0.01788 0.25617 1.17447 0.81415 0.77455 0.46572 0.86842 0.96011 0.73965 0.08554 0.15138 0.22280 0.50826 0.20660 0.50824 0.20649 0.48339 0.17360 0.50838 0.25982 0.50838 0.25986 0.50717 0.26168 0.50739 0.24049 0.51491 0.23822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.226500 -0.251258 -0.342790 0.009451 -0.558967 -0.176742 -0.660896 0.161852 -0.257455 -0.256800 0.285131 0.285268 0.343011 0.231792 0.231760 0.231150 0.252124 0.246869 0.00000 -1.64628212e+00 -6.06943791e-01 -1.46886433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1844 -1.5427 -0.3733 4.4754 -69.7534 -64.0323 -67.8862 -7.3177 -0.7072 0.2016 -2.5294 3.1917 -0.6623 -7.3177 -0.7072 0.2016 -34.5650 -28.9507 10.7426 22.2876 -46.9834 -4.9139 17.3717 -7.6327 2.8245 -0.8707 -2362.8400 -444.2589 -95.5638 -56.9614 -56.5404 29.2057 -13.9398 -46.9683 -21.0818 -492.3952 -408.3079 -101.2529 -12.0053 -20.3938 20.0488 0 -815.6188752 4.187E-9 3.841E-4 -1.8805751,2.3729449,-0.4923697,-5.4405301,-0.5257541,0.1499172 C01 [X(C6H8N2O1S1)] -1.6462821 -0.6069438 -0.1468864 @ 0.000820686 0.000390445 0.000082829 -0.000322918 -0.000452381 -0.000087925 0.000663387 0.000788669 0.000108232 -0.000226516 0.000672455 0.000068014 -0.001263744 -0.000741636 -0.000147899 -0.000839977 -0.000694430 -0.000116214 0.001096531 0.000117888 0.000062528 -0.000173250 0.000212113 0.000072521 -0.000042057 0.000120723 -0.000002209 0.000545316 -0.000315044 -0.000024793 0.000133570 0.000041988 -0.000075487 0.000113491 0.000018025 0.000094739 -0.000036053 -0.000158346 -0.000023766 -0.000083258 -0.000062765 -0.000053866 -0.000079659 -0.000074431 0.000038651 -0.000104314 0.000032515 0.000002229 -0.000036517 0.000089666 0.000007150 -0.000164717 0.000014545 -0.000004733 148.142 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249308 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.142 0 1 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5595.inp" -scrdir="/scratch/" chk=000249308-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 000249308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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| 0.001208 0.000380 0.007450 0.003063 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.090116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.4077706348 124 284 124 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.056241 0.000000 2.725047 2.345287 0.000000 2.755416 4.171160 2.385176 0.000000 1.901640 6.467783 4.159829 2.932304 0.000000 1.820140 3.622391 1.382982 1.331592 2.851786 0.000000 2.799766 7.771520 5.427602 4.462063 1.534998 4.228438 0.000000 4.118565 1.263931 1.447367 2.911741 5.340779 2.495826 6.717256 0.000000 4.589274 2.451181 2.410833 2.458852 5.326214 2.771348 6.825782 1.458551 0.000000 4.031035 3.666178 2.707281 1.393838 4.312201 2.317895 5.845965 2.467773 1.385997 0.000000 2.456284 6.489097 4.282771 2.758112 1.100186 2.958382 2.208908 5.320323 5.138090 4.040226 0.000000 2.456209 6.488863 4.282489 2.755466 1.100180 2.957281 2.209007 5.319702 5.136580 4.037911 1.786629 0.000000 2.812262 2.515561 1.027131 3.308132 4.543390 2.105556 5.612016 2.101770 3.335641 3.734412 4.788998 4.789778 0.000000 3.002620 7.966767 5.646901 4.946788 2.198334 4.560703 1.104265 6.982448 7.211728 6.322174 3.128069 2.565790 5.713830 0.000000 3.002496 7.966758 5.646926 4.948222 2.198390 4.561287 1.104284 6.982756 7.212703 6.323610 2.565848 3.128181 5.712938 1.792057 0.000000 3.789925 8.620561 6.296525 4.994643 2.162821 5.012300 1.105183 7.503450 7.437010 6.324934 2.550548 2.550768 6.582855 1.786167 1.786205 0.000000 5.681184 2.749355 3.410534 3.446898 6.360875 3.863007 7.874926 2.191186 1.091909 2.171406 6.119518 6.117967 4.253921 8.272927 8.273982 8.441198 0.000000 4.857532 4.595987 3.800540 2.102243 4.766950 3.280783 6.284505 3.469629 2.162392 1.094785 4.375229 4.372365 4.827525 6.828267 6.830110 6.592567 2.525337 0.000000 C6H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:7,5,9,10,8,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;s1;s1s3s4;s5;s2s3;s8;s4s9;s5;s5;s3;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 3.0698027 0.5847522 0.4942885 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= 3240 NPrTT= 16164 LenC2= 3015 LenP2D= 10306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.355622649448 -814.508240870253 0.847381779195 -815.205032468719 -0.696791598465 -815.586097438604 -0.381064969886 -815.585917616554 0.000179822050 -815.617502041764 -0.031584425209 -815.618521373892 -0.001019332129 -815.618710696894 -0.000189323001 -815.618742663557 -0.000031966663 -815.618744784316 -0.000002120760 -815.618866263102 -0.000121478786 -815.618866202350 0.000000060752 -815.618866331502 -0.000000129152 -815.618866391946 -0.000000060444 -815.618866424611 -0.000000032665 -815.618866427131 -0.000000002520 -815.618866427211 -0.000000000080 -815.618866427222 -0.000000000011 -815.618866427220 0.000000000002 -815.618866427 19 8.126205827030e+02 -3.068305243193e+03 8.656580234275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31059947. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 3.66D+02 1.42D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 1.29D+02 3.31D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 8.66D-01 1.37D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 4.51D-04 3.53D-03. 41 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.23D-07 5.78D-05. 9 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 1.81D-11 5.46D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 2.51D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.281 -2.095 99.315 0.000 0.002 47.820 297.909 -24.160 217.618 0.015 0.005 72.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.800S Sat Feb 3 18:38:13 2018 -88.11648 -18.74434 -14.07146 -14.01659 -10.02632 -10.01937 -9.96259 -9.94558 -9.92401 -9.91061 -7.71803 -5.74141 -5.73572 -5.72769 -0.96575 -0.92142 -0.84159 -0.76284 -0.72273 -0.67314 -0.61754 -0.60036 -0.55311 -0.52371 -0.48267 -0.44561 -0.42813 -0.42498 -0.41450 -0.38164 -0.36553 -0.35646 -0.34603 -0.34506 -0.32928 -0.30717 -0.30091 -0.23994 -0.23721 -0.21835 -0.21257 -0.08788 -0.04842 -0.02947 0.00631 0.05929 0.06364 0.09374 0.10277 0.11571 0.13226 0.13956 0.15236 0.15549 0.17096 0.17332 0.17961 0.20502 0.21536 0.23578 0.24504 0.25651 0.26823 0.27051 0.28017 0.29036 0.30829 0.31702 0.32181 0.33817 0.34852 0.37936 0.39386 0.39548 0.40310 0.43203 0.45905 0.46423 0.50092 0.52522 0.53674 0.55027 0.58771 0.61141 0.62817 0.64263 0.70513 0.71821 0.74764 0.76249 0.78346 0.81004 0.81696 0.86320 0.88101 0.89878 0.91039 0.95504 1.00089 1.05109 1.05497 1.06893 1.08615 1.11394 1.15441 1.25633 1.26293 1.34749 1.44833 1.68962 5.10116 5.11859 5.22688 7.39183 22.33069 22.39675 22.49088 22.50645 22.61069 22.64821 31.43276 31.51064 41.55521 191.64445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.226539 -0.251264 -0.342865 0.009349 -0.558899 -0.176687 -0.660921 0.161924 -0.257507 -0.256806 0.285130 0.285262 0.343027 0.231794 0.231763 0.231151 0.252120 0.246891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N C C C C C C 0.226539 -0.251264 0.000162 0.009349 0.011492 -0.176687 0.033787 0.161924 -0.005387 -0.009916 0.00000 -1.63271388e+00 6.59300161e-01 1.33212552e-03 1.60281005e+02 -2.09535747e+00 9.93154017e+01 -1.46413220e-04 1.52259426e-03 4.78204902e+01 -12.7388 0.0012 0.0018 0.0018 4.6030 9.7610 34.2442 50.4129 112.3369 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 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 34.2308 50.0339 112.3344 141.8327 182.5836 235.5299 254.9949 284.2224 397.1070 436.4736 467.7752 520.1381 612.0650 621.9903 687.4532 715.8247 758.4794 774.7931 827.4697 854.6940 934.1982 966.5553 992.0111 1040.6439 1046.8569 1068.1876 1128.5642 1190.4456 1229.6440 1266.7595 1275.9430 1378.4448 1399.1341 1405.9683 1448.0845 1471.3707 1482.3881 1495.7678 1534.1571 1660.2401 2990.3718 3056.5602 3086.5753 3089.0898 3137.5057 3150.9204 3197.5117 3484.6030 2.9167 2.6602 4.1638 6.2666 6.9043 1.0952 7.6399 3.7942 2.8952 9.6110 6.1605 9.9999 4.2291 4.7417 8.2011 2.3299 1.7345 1.1227 1.6107 5.5882 7.9094 1.3651 1.8578 2.5029 1.2151 2.1547 2.5810 2.5572 1.2283 1.8330 1.2586 1.7269 1.2088 2.4552 1.0845 1.0390 1.0542 4.6895 5.3999 7.0207 1.0355 1.0600 1.0969 1.1014 1.1085 1.0907 1.0969 1.0778 0.0020 0.0039 0.0310 0.0743 0.1356 0.0358 0.2927 0.1806 0.2690 1.0788 0.7942 1.5940 0.9335 1.0808 2.2835 0.7034 0.5879 0.3971 0.6498 2.4051 4.0670 0.7514 1.0772 1.5970 0.7846 1.4486 1.9368 2.1351 1.0943 1.7330 1.2072 1.9333 1.3942 2.8595 1.3399 1.3253 1.3649 6.1816 7.4881 11.4018 5.4557 5.8346 6.1571 6.1926 6.4295 6.3803 6.6075 7.7106 0.0000 1.1684 0.5797 2.8094 10.9210 0.1258 0.8703 1.3755 14.8284 18.7514 6.6120 0.4430 19.2704 7.8323 13.6205 17.1544 42.0623 21.7109 58.9925 0.4274 26.7177 0.1520 34.7948 30.6459 0.1103 0.1892 43.5733 53.0426 0.7653 79.5920 39.4581 6.3337 17.7155 9.0607 15.1920 16.5013 13.9346 538.7225 2.1179 557.7428 27.2090 2.7793 21.0181 15.9419 17.0472 21.1665 3.8776 34.0181 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.29 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 -0.20 -0.14 0.25 0.20 0.13 0.25 0.00 0.00 0.02 0.20 0.15 -0.44 -0.20 -0.15 -0.44 0.00 0.00 -0.30 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.09 0.06 0.26 -0.45 -0.06 -0.26 -0.46 0.00 0.00 -0.08 -0.06 -0.28 0.18 0.06 0.28 0.18 0.00 0.00 -0.25 0.00 0.00 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