Gaussian 09 GINC-KIMIK2075 CBGUSER 000208340 EM64L-G09RevD.01 10-Nov-2017 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 150.13799999999998 0 1 AuxInfo=1/0/N:9,7,6,8,10,5,3,4,2,1/CRV:4.3,5.3,7.2,9.1/rA:19SO1N2NNCCC3CC3HHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s7;s1s3s4;s6;s7;s7;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14703.inp" -scrdir="/scratch/" chk=000208340.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 6 10 8 8 10 5 10 17 18 19 7 8 11 9 12 13 14 15 16 1.8223 1.8065 1.2008 1.4253 1.3209 1.4177 1.3609 1.0228 1.0331 1.0331 1.521 1.5566 1.1163 1.5245 1.1161 1.1104 1.0966 1.0968 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 8 5 5 10 4 4 18 1 1 1 7 7 8 6 6 6 9 9 12 2 2 3 7 7 7 14 14 15 1 1 3 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 18 19 19 7 8 11 8 11 11 9 12 13 12 13 13 3 6 6 14 15 16 15 16 16 3 4 4 91.2531 114.5324 123.5326 113.2467 123.2071 109.9594 110.1035 105.4254 110.7778 105.9642 108.8677 111.3282 111.1162 108.6145 112.6199 108.3576 110.8103 109.5459 110.0237 105.1962 123.7945 123.1411 113.0631 112.0253 112.1815 110.7891 107.5724 107.0489 106.9389 115.1834 118.4818 126.3347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 10 10 10 6 6 10 10 8 8 10 10 17 17 5 5 17 17 1 1 1 8 8 8 11 11 11 1 1 7 7 11 11 6 6 6 12 12 12 13 13 13 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 10 10 8 8 10 10 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 8 11 3 4 2 6 1 4 18 19 18 19 1 3 1 3 9 12 13 9 12 13 9 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16 -121.3323 -0.458 116.1971 0.1932 -179.9431 179.8329 -0.5677 0.1885 -179.6628 58.5737 -57.1649 -122.7351 121.5263 179.5545 -0.5986 0.9918 -179.1613 -71.346 167.3123 52.3781 171.0122 49.6705 -65.2636 49.8058 -71.5359 173.5299 -179.7375 0.66 -59.2201 121.1774 63.4369 -116.1656 -57.0527 64.0548 -176.5168 63.61 -175.2826 -55.8541 178.7881 -60.1044 59.324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3211 LenP2D= 10973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00439 0.00476 0.01061 0.01555 0.01661 0.01811 0.02191 0.03546 0.03681 0.04556 0.04971 0.05253 0.05530 0.05609 0.05769 0.07988 0.08472 0.12265 0.15181 0.15783 0.15999 0.16000 0.16008 0.16049 0.16626 0.17978 0.21612 0.21999 0.22067 0.24182 0.25012 0.25179 0.25657 0.26453 0.30011 0.30184 0.31963 0.32059 0.32566 0.33946 0.34051 0.34076 0.38493 0.42307 0.42391 0.43239 0.43916 0.53449 0.58787 0.88968 RFO step: Lambda=-1.53170785D-05 EMin= 3.14203862D-03 1 2 3 0.00222765 0.00000421 0.00000000 0.00000467 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 D39 D40 D41 3.59815 3.52068 2.37135 2.67039 2.50216 2.68976 2.58102 1.92853 1.94713 1.94741 2.91564 2.96660 2.08769 2.91215 2.09258 2.09063 2.09048 2.08995 2.08741 1.51878 1.97007 2.15045 2.01990 2.11276 1.92136 1.92172 1.92546 1.96845 1.85886 1.86555 1.94722 1.92757 1.89212 1.97924 1.85215 1.90729 1.92400 1.92607 1.87073 2.18516 2.09492 2.00302 1.93951 1.94253 1.93075 1.88509 1.88202 1.88161 2.07353 2.05536 2.15430 -2.11667 0.02493 2.04488 -0.01719 3.12472 -3.13472 0.02097 0.00113 -3.14079 1.07180 -1.05480 -2.08269 2.07389 3.13493 -0.00633 0.00690 -3.13436 -1.15655 3.01200 1.00012 3.03528 0.92065 -1.09124 0.92958 -1.18505 3.08625 3.12308 -0.03182 -1.00523 2.12306 1.12108 -2.03382 -1.01229 1.08946 -3.10228 1.06145 -3.11999 -1.02854 3.12454 -1.05690 1.03455 0.00049 -0.00054 -0.00067 -0.00077 -0.00034 -0.00113 -0.00069 -0.00002 -0.00005 -0.00007 -0.00023 -0.00055 -0.00022 0.00008 0.00011 -0.00008 -0.00004 -0.00002 0.00005 -0.00032 0.00022 0.00006 -0.00001 -0.00005 0.00002 0.00001 0.00000 -0.00026 0.00005 -0.00001 0.00020 0.00000 0.00002 0.00019 0.00010 -0.00005 -0.00017 0.00000 -0.00008 -0.00006 0.00015 -0.00009 0.00007 0.00001 0.00014 -0.00002 -0.00010 -0.00010 0.00014 -0.00006 -0.00007 -0.00013 -0.00001 0.00003 0.00001 0.00004 -0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00003 0.00006 0.00012 0.00000 0.00003 0.00009 -0.00016 -0.00013 -0.00006 0.00006 0.00001 -0.00010 -0.00016 0.00004 -0.00002 -0.00004 -0.00001 -0.00004 0.00010 0.00013 0.00010 -0.00010 -0.00008 -0.00010 -0.00086 -0.00126 -0.00091 -0.00039 -0.00011 -0.00013 -0.00041 0.00007 0.00006 0.00004 -0.00046 -0.00081 0.00024 -0.00031 0.00029 0.00001 -0.00034 -0.00034 -0.00021 0.00054 0.00046 0.00004 -0.00023 0.00020 0.00087 0.00079 -0.00093 -0.00081 -0.00020 -0.00014 0.00038 0.00044 0.00033 -0.00005 0.00050 0.00051 -0.00031 -0.00008 -0.00058 -0.00041 0.00056 -0.00014 0.00028 0.00007 0.00023 -0.00009 -0.00026 -0.00027 -0.00068 0.00001 0.00067 0.00084 0.00067 0.00089 -0.00011 -0.00041 -0.00192 0.00116 -0.00059 -0.00026 -0.00013 -0.00005 -0.00003 0.00005 0.00008 -0.00024 -0.00003 -0.00035 0.00029 0.00036 0.00053 0.00084 0.00091 0.00108 -0.00012 -0.00005 0.00012 0.00172 -0.00117 0.00082 -0.00207 0.00183 -0.00107 -0.00024 -0.00012 -0.00026 0.00015 0.00027 0.00014 -0.00081 -0.00069 -0.00082 0.00388 -0.00098 0.00035 -0.00221 -0.00047 -0.00297 -0.00096 -0.00007 -0.00036 -0.00038 -0.00063 -0.00206 -0.00089 0.00044 0.00012 -0.00028 0.00009 0.00017 0.00026 -0.00158 0.00049 0.00035 0.00029 -0.00062 -0.00040 -0.00035 0.00141 -0.00181 0.00017 -0.00159 0.00149 -0.00001 0.00177 0.00143 0.00080 0.00001 -0.00110 0.00046 -0.00179 0.00018 -0.00022 0.00005 0.00032 -0.00012 0.00048 0.00020 -0.00039 -0.00053 0.00085 -0.00031 -0.00054 -0.00046 0.00039 0.00175 -0.00003 0.00169 0.00136 0.00074 -0.00038 -0.00221 -0.00136 -0.00263 0.00051 -0.00076 -0.00112 0.00069 -0.00309 -0.00128 0.00062 0.00058 0.00224 0.00060 0.00056 0.00222 -0.00262 -0.00266 -0.00100 -0.00131 -0.00072 -0.00253 -0.00194 -0.00040 0.00019 -0.00122 -0.00084 -0.00126 -0.00002 0.00037 -0.00006 -0.00262 -0.00223 -0.00266 0.00302 -0.00224 -0.00057 -0.00260 -0.00058 -0.00309 -0.00138 0.00000 -0.00030 -0.00034 -0.00109 -0.00287 -0.00065 0.00013 0.00041 -0.00027 -0.00024 -0.00017 0.00005 -0.00105 0.00095 0.00038 0.00006 -0.00042 0.00046 0.00044 0.00048 -0.00262 -0.00002 -0.00173 0.00186 0.00042 0.00209 0.00139 0.00131 0.00051 -0.00141 0.00038 -0.00237 -0.00025 0.00032 -0.00011 0.00060 -0.00005 0.00072 0.00010 -0.00065 -0.00080 0.00017 -0.00030 0.00013 0.00039 0.00107 0.00264 -0.00014 0.00128 -0.00055 0.00190 -0.00096 -0.00247 -0.00149 -0.00269 0.00048 -0.00071 -0.00104 0.00045 -0.00312 -0.00163 0.00091 0.00094 0.00277 0.00145 0.00147 0.00331 -0.00274 -0.00271 -0.00088 0.00042 -0.00189 -0.00170 -0.00401 0.00143 -0.00088 -0.00146 -0.00096 -0.00152 0.00014 0.00064 0.00008 -0.00342 -0.00292 -0.00348 3.60117 3.51844 2.37079 2.66779 2.50158 2.68667 2.57965 1.92854 1.94683 1.94707 2.91454 2.96373 2.08703 2.91229 2.09299 2.09036 2.09024 2.08978 2.08746 1.51773 1.97102 2.15084 2.01996 2.11234 1.92183 1.92216 1.92594 1.96583 1.85884 1.86382 1.94909 1.92799 1.89421 1.98063 1.85346 1.90780 1.92259 1.92644 1.86836 2.18491 2.09525 2.00292 1.94011 1.94247 1.93146 1.88520 1.88137 1.88081 2.07370 2.05506 2.15443 -2.11628 0.02600 2.04751 -0.01733 3.12599 -3.13527 0.02287 0.00017 3.13992 1.07031 -1.05749 -2.08221 2.07318 3.13389 -0.00588 0.00378 -3.13600 -1.15564 3.01294 1.00289 3.03673 0.92212 -1.08793 0.92684 -1.18776 3.08537 3.12350 -0.03371 -1.00693 2.11905 1.12251 -2.03470 -1.01375 1.08850 -3.10380 1.06159 -3.11935 -1.02846 3.12112 -1.05982 1.03107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001126 0.000222 0.006604 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.475574e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 6 10 8 8 10 5 10 17 18 19 7 8 11 9 12 13 14 15 16 1.9041 1.8631 1.2549 1.4131 1.3241 1.4234 1.3658 1.0205 1.0304 1.0305 1.5429 1.5699 1.1048 1.541 1.1073 1.1063 1.1062 1.106 1.1046 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 8 5 5 10 4 4 18 1 1 1 7 7 8 6 6 6 9 9 12 2 2 3 7 7 7 14 14 15 1 1 3 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 18 19 19 7 8 11 8 11 11 9 12 13 12 13 13 3 6 6 14 15 16 15 16 16 3 4 4 87.0196 112.8768 123.212 115.7319 121.052 110.0861 110.1064 110.3209 112.7841 106.5047 106.8883 111.5678 110.4418 108.4105 113.4022 106.1206 109.2797 110.237 110.3554 107.185 125.2002 120.0302 114.7648 111.1256 111.2985 110.6236 108.008 107.8319 107.8082 118.8043 117.7636 123.4321 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 D39 D40 10 10 10 6 6 10 10 8 8 10 10 17 17 5 5 17 17 1 1 1 8 8 8 11 11 11 1 1 7 7 11 11 6 6 6 12 12 12 13 13 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 10 10 8 8 10 10 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 8 11 3 4 2 6 1 4 18 19 18 19 1 3 1 3 9 12 13 9 12 13 9 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 -121.276 1.4284 117.1627 -0.9847 179.0331 -179.6062 1.2016 0.0648 180.046 61.4097 -60.4357 -119.3293 118.8252 179.6184 -0.3629 0.3955 -179.5858 -66.2655 172.5751 57.3026 173.9086 52.7492 -62.5234 53.2611 -67.8983 176.8291 178.9393 -1.8231 -57.5953 121.6422 64.2333 -116.5291 -57.9997 62.4213 -177.7474 60.8166 -178.7623 -58.931 179.023 -60.556 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13799999999998 AuxInfo=1/0/N:9,7,6,8,10,5,3,4,2,1/CRV:4.3,5.3,7.2,9.1/rA:19SO1N2NNCCC3CC3HHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s7;s1s3s4;s6;s7;s7;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.869191 0.000000 2.653067 2.318911 0.000000 2.731374 4.683056 2.393122 0.000000 4.087032 5.197692 2.929082 1.417673 0.000000 1.822297 2.430740 2.488559 3.916068 5.014615 0.000000 2.756960 3.035228 3.573562 4.955722 6.053476 1.521027 0.000000 2.702608 1.200758 1.425345 3.622100 4.341256 1.556598 2.541413 0.000000 3.306508 4.424196 4.879097 5.888916 7.137484 2.534042 1.524511 3.906586 0.000000 1.806488 3.437464 1.320865 1.360942 2.448177 2.593867 3.704319 2.310780 4.741381 0.000000 2.425410 2.789353 3.189027 4.589401 5.681751 1.116313 2.187027 2.185970 2.733316 3.317069 0.000000 3.727126 2.697835 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3.095697 1.781589 0.000000 3.784646 4.645196 5.342602 6.449989 7.689530 2.834914 2.197137 4.256752 1.106235 5.239664 2.594150 2.548344 3.112003 0.000000 2.986122 5.082788 5.062539 5.618281 6.937965 2.871703 2.199106 4.345902 1.105953 4.615701 3.160385 3.113077 2.550387 1.789788 0.000000 4.370622 5.095689 5.762127 6.823049 8.008652 3.530679 2.189554 4.756989 1.104611 5.678892 3.800920 2.527907 2.531379 1.786704 1.786207 0.000000 2.866651 5.553889 3.284967 1.020534 2.080566 4.400973 5.420527 4.364330 6.139994 2.084444 5.013836 6.266836 5.178668 6.644909 5.631547 7.016526 0.000000 4.491940 5.040769 2.881607 2.023605 1.030376 5.135041 6.015970 4.252103 7.222924 2.749765 5.920783 6.516557 5.564885 7.830178 7.059985 7.952998 2.753707 0.000000 4.485095 5.029535 2.874213 2.023958 1.030524 5.136441 6.350755 4.243492 7.501521 2.744149 5.647509 6.821416 6.184521 7.894100 7.354839 8.384193 2.751547 1.691495 0.000000 1.9231602 0.7532467 0.5719812 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3203 LenP2D= 10918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -832.545041731740 -831.985825050783 0.559216680957 -832.530141765140 -0.544316714356 -832.796066474698 -0.265924709558 -832.798196437955 -0.002129963257 -832.805575662760 -0.007379224804 -832.806329149553 -0.000753486793 -832.806564735796 -0.000235586243 -832.806585224254 -0.000020488458 -832.806587157203 -0.000001932949 -832.806531578806 0.000055578397 -832.806531745135 -0.000000166328 -832.806531687888 0.000000057246 -832.806531769005 -0.000000081116 -832.806531774653 -0.000000005648 -832.806531774834 -0.000000000181 -832.806531774881 -0.000000000047 -832.806531774900 -0.000000000019 -832.806531774877 0.000000000023 -832.806531775 19 8.302068842228e+02 -3.202640719354e+03 9.187450550728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36818872e-01 1.34534455e+00 -1.51734154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000463586 0.043776447 -0.014041848 0.031317334 -0.070996044 0.011958349 -0.016043940 -0.004730877 0.004767214 -0.004599491 0.002727303 -0.000256955 -0.003901777 -0.013565656 0.004268243 0.005190608 -0.014026748 -0.005450545 0.010920783 -0.009238728 0.012009657 -0.038056959 0.062083478 -0.011972020 0.006315821 0.004142903 0.002430172 0.007806168 -0.012195339 0.001453973 -0.002184848 0.001083528 0.007200605 -0.002632537 0.002958888 -0.003643784 -0.001718985 -0.000202948 -0.003260315 0.001562407 -0.002973148 -0.005518234 -0.003587858 0.005071746 -0.001057448 0.003529882 0.000365950 0.003477152 0.005682830 -0.002042535 -0.000479389 0.000582781 0.004907157 0.003589137 -0.000645805 0.002854622 -0.005473966 0.070996044 0.016473622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.817128268283 -832.817483076902 -0.000354808619 -832.817448693643 0.000034383260 -832.817504849602 -0.000056155960 -832.817506970025 -0.000002120423 -832.817454309468 0.000052660557 -832.817454243211 0.000000066257 -832.817454374758 -0.000000131547 -832.817454499039 -0.000000124280 -832.817454515584 -0.000000016546 -832.817454518207 -0.000000002623 -832.817454518294 -0.000000000087 -832.817454518311 -0.000000000018 -832.817454518308 0.000000000003 -832.817454518 14 8.297412734284e+02 -3.185557806237e+03 9.105361947833e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114453 -18.754156 -14.087635 -14.042645 -14.009613 -10.024944 -10.012657 -9.957345 -9.913791 -9.894582 -7.715580 -5.738128 -5.734311 -5.725223 -0.964774 -0.950323 -0.871896 -0.769146 -0.752973 -0.687975 -0.638738 -0.598418 -0.541846 -0.525128 -0.487620 -0.484573 -0.467360 -0.429114 -0.402865 -0.385344 -0.377495 -0.363452 -0.346567 -0.337252 -0.323906 -0.316031 -0.300208 -0.246120 -0.241830 -0.235209 -0.225652 -0.214452 -0.080702 -0.040740 -0.001278 0.001749 0.044337 0.056498 0.092994 0.106899 0.114496 0.123167 0.127842 0.136504 0.154745 0.168142 0.182207 0.185814 0.200652 0.211518 0.234860 0.249356 0.261409 0.281179 0.290064 0.293287 0.308043 0.333303 0.344166 0.349197 0.368774 0.394692 0.397524 0.406092 0.428867 0.442907 0.459716 0.469108 0.477128 0.491001 0.514335 0.531909 0.545476 0.554434 0.579005 0.598108 0.644776 0.654046 0.690599 0.709040 0.728095 0.773465 0.810798 0.837877 0.879375 0.888786 0.912280 0.922040 0.927156 0.972390 0.984615 1.004432 1.056727 1.091573 1.101935 1.151957 1.206836 1.272358 1.331234 1.353449 1.430349 1.682191 5.109161 5.118927 5.209089 7.400720 22.368418 22.430428 22.535662 22.594964 22.643132 31.382977 31.429601 31.506656 41.545023 191.649822 121.096053 29.117006 22.047272 22.050302 22.045448 15.956566 15.956922 15.956982 15.958301 15.957443 18.392551 17.454007 17.459316 17.472530 2.330963 2.183749 2.070960 1.997769 1.656846 1.863321 1.817050 1.631077 1.437089 1.806281 1.728006 1.326503 1.442312 1.119396 1.164197 1.999081 1.640764 1.477216 1.540212 1.596470 1.559640 1.275929 1.316273 1.909391 1.889738 1.882338 1.977862 2.309503 2.065735 2.010224 2.318208 2.291408 1.594970 1.572821 1.090619 1.339190 1.145156 2.195721 1.354620 1.393574 1.234586 1.324944 1.281431 1.655981 1.527710 1.471493 1.674106 1.278032 1.564570 1.351510 1.436412 1.608938 1.342098 1.584093 2.271566 1.976388 1.880945 2.255792 2.511280 2.115374 2.274123 2.359061 2.783665 2.356358 1.840989 1.967288 2.970825 2.556336 2.220117 2.073794 2.404033 2.217542 2.152965 2.213810 2.374458 2.181196 2.391769 2.633800 2.934425 3.125470 2.859101 2.778665 2.729973 2.712356 3.285335 3.153083 2.944519 2.798930 2.661203 2.579723 2.689663 2.701935 2.785647 3.414662 2.927435 3.679501 3.777063 5.168728 13.841216 13.888529 13.869785 29.751113 57.402421 57.409744 57.403343 57.396011 57.375352 80.091321 80.053037 80.071312 105.844139 495.223154 8.297412734284D+02 PT464S 2017-11-10T07:45:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N C C C C C H H H H H H H H H 0.246144 -0.143024 -0.007598 -0.290304 -0.496011 -0.591072 -0.328254 0.079692 -0.687896 -0.201286 0.304546 0.245819 0.230444 0.216619 0.226553 0.229399 0.345081 0.310383 0.310764 0.00000 -10.02494 -10.01266 -9.95734 -9.91379 -9.89458 -7.71558 -5.73813 -5.73431 -5.72522 -0.96477 -0.95032 -0.87190 -0.76915 -0.75297 -0.68797 -0.63874 -0.59842 -0.54185 -0.52513 -0.48762 -0.48457 -0.46736 -0.42911 -0.40286 -0.38534 -0.37749 -0.36345 -0.34657 -0.33725 -0.32391 -0.31603 -0.30021 -0.24612 -0.24183 -0.23521 -0.22565 -0.21445 -0.08070 -0.04074 -0.00128 0.00175 0.04434 0.05650 0.09299 0.10690 0.11450 0.12317 0.12784 0.13650 0.15474 0.16814 0.18221 0.18581 0.20065 0.21152 0.23486 0.24936 0.26141 0.28118 0.29006 0.29329 0.30804 0.33330 0.34417 0.34920 0.36877 0.39469 0.39752 0.40609 0.42887 0.44291 0.45972 0.46911 0.47713 0.49100 0.51434 0.53191 0.54548 0.55443 0.57901 0.59811 0.64478 0.65405 0.69060 0.70904 0.72810 0.77347 0.81080 0.83788 0.87938 0.88879 0.91228 0.92204 0.92716 0.97239 0.98461 1.00443 1.05673 1.09157 1.10193 1.15196 1.20684 1.27236 1.33123 1.35345 1.43035 1.68219 5.10916 5.11893 5.20909 7.40072 22.36842 22.43043 22.53566 22.59496 22.64313 31.38298 31.42960 31.50666 41.54502 191.64982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11445 -18.75416 -14.08763 -14.04265 -14.00961 -10.02494 -10.01266 -9.95734 -9.91379 -9.89458 -7.71558 -5.73813 -5.73431 -5.72522 -0.96477 -0.95032 -0.87190 -0.76915 -0.75297 -0.68797 -0.63874 -0.59842 -0.54185 -0.52513 -0.48762 -0.48457 -0.46736 -0.42911 -0.40286 -0.38534 -0.37749 -0.36345 -0.34657 -0.33725 -0.32391 -0.31603 -0.30021 -0.24612 -0.24183 -0.23521 -0.22565 -0.21445 -0.08070 -0.04074 -0.00128 0.00175 0.04434 0.05650 0.09299 0.10690 0.11450 0.12317 0.12784 0.13650 0.15474 0.16814 0.18221 0.18581 0.20065 0.21152 0.23486 0.24936 0.26141 0.28118 0.29006 0.29329 0.30804 0.33330 0.34417 0.34920 0.36877 0.39469 0.39752 0.40609 0.42887 0.44291 0.45972 0.46911 0.47713 0.49100 0.51434 0.53191 0.54548 0.55443 0.57901 0.59811 0.64478 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1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 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 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|19 H 1S|2S 0.74108 1.22730 0.97839 1.00745 1.08531 0.84712 1.78975 1.79622 1.80865 0.21215 0.21129 0.20956 0.58838 0.67008 0.82644 0.36436 0.54996 0.88989 1.13255 0.85912 0.98029 0.85296 1.27544 1.07478 1.01600 0.40375 0.23746 0.36148 1.15973 0.83037 0.88507 0.71415 1.01197 0.98036 0.95067 0.13680 0.00485 0.32014 1.15912 0.83127 0.82498 0.68547 0.91345 0.99641 1.18805 0.09768 0.16823 0.42785 1.15944 0.83101 0.85419 0.77346 0.99462 1.06327 0.96786 0.36237 0.30632 0.18655 1.17448 0.81395 0.72437 0.75387 0.88078 0.76349 0.93147 0.13846 0.10258 0.25680 1.17430 0.81428 0.72706 0.59927 0.85557 0.92074 0.87937 0.04576 0.16081 0.14201 1.17463 0.81399 0.79820 0.28964 0.85346 0.87011 0.73341 0.15541 0.06012 0.16310 1.17425 0.81437 0.72454 0.68946 0.89386 0.89558 0.91601 0.17767 0.17883 0.21336 1.17459 0.81416 0.78371 0.44127 0.85956 0.88002 0.76791 0.08294 0.13897 0.22893 0.50690 0.19683 0.50772 0.24361 0.51107 0.26268 0.50989 0.27732 0.50961 0.26838 0.51020 0.26294 0.48881 0.16925 0.49520 0.19012 0.49507 0.18998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N C C C C C H H H H H H H H H 0.196601 -0.193838 0.005883 -0.292514 -0.499093 -0.540250 -0.319173 0.087948 -0.677920 -0.172065 0.296270 0.248665 0.226250 0.212788 0.222016 0.226863 0.341941 0.314681 0.314948 0.00000 -2.57309074e-01 1.39884281e+00 -1.53262249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6540 3.5555 -0.3896 3.6361 -58.8940 -75.8603 -65.1361 1.6799 -0.3475 1.8204 7.7361 -9.2301 1.4940 1.6799 -0.3475 1.8204 9.2650 -30.3845 8.2788 -15.7359 -29.3145 1.9354 -3.9702 -23.5305 -3.6328 3.8279 -1827.5230 -694.5489 -155.3079 82.6889 11.1690 -27.6380 46.8820 -14.7299 49.2697 -394.4343 -289.5096 -140.8260 6.5168 7.7609 -1.5300 0 -832.8174545 3.335E-9 3.592E-4 5.75163,-6.8623831,1.1107531,1.2489941,-0.2583443,1.3534014 C01 [X(C5H9N3O1S1)] -0.2573091 1.3988428 -0.1532622 @ -0.000613530 0.000335856 0.000075561 -0.000315765 0.000590452 -0.000059637 0.000721684 0.000232822 -0.000102991 -0.000370456 -0.000922600 0.000163871 0.000949640 0.000475927 -0.000275924 -0.000022500 -0.001431940 0.000361651 -0.000602316 0.000528077 -0.000621013 -0.000124390 -0.000094955 -0.000103745 0.000023355 -0.000191983 -0.000001329 -0.000035174 0.000220856 0.000040282 -0.000073921 0.000251271 0.000153383 0.000157165 -0.000008230 0.000236275 0.000119837 -0.000203403 0.000023401 0.000053122 0.000040499 0.000057549 0.000043978 0.000010780 0.000036693 0.000077450 0.000099051 -0.000036167 0.000031798 -0.000009851 0.000052033 -0.000012671 0.000013907 -0.000042282 -0.000007306 0.000063464 0.000042392 150.13799999999998 AuxInfo=1/0/N:9,7,6,8,10,5,3,4,2,1/CRV:4.3,5.3,7.2,9.1/rA:19SO1N2NNCCC3CC3HHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s7;s1s3s4;s6;s7;s7;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000208340 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.13799999999998 0 1 AuxInfo=1/0/N:9,7,6,8,10,5,3,4,2,1/CRV:4.3,5.3,7.2,9.1/rA:19SO1N2NNCCC3CC3HHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s7;s1s3s4;s6;s7;s7;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15142.inp" -scrdir="/scratch/" chk=000208340-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 000208340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001407 0.000362 0.025127 0.007959 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.496879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.4629236017 126 288 126 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13799999999998 AuxInfo=1/0/N:9,7,6,8,10,5,3,4,2,1/CRV:4.3,5.3,7.2,9.1/rA:19SO1N2NNCCC3CC3HHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s7;s1s3s4;s6;s7;s7;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.997518 0.000000 2.757060 2.369789 0.000000 2.776178 4.709448 2.368839 0.000000 4.140332 5.190308 2.876240 1.423359 0.000000 1.904057 2.451711 2.513931 3.928521 5.010225 0.000000 2.877722 3.035413 3.617228 5.010553 6.079655 1.542888 0.000000 2.790744 1.254866 1.413108 3.585779 4.278062 1.569856 2.574043 0.000000 3.383618 4.458587 4.936950 5.949875 7.178294 2.577606 1.541045 3.962561 0.000000 1.863066 3.474237 1.324084 1.365820 2.453788 2.593754 3.743755 2.281410 4.782524 0.000000 2.463350 2.788367 3.201622 4.590769 5.669704 1.104757 2.188976 2.186414 2.788549 3.302092 0.000000 3.822741 2.662936 3.963903 5.732076 6.657940 2.134358 1.107343 2.697286 2.186682 4.411067 2.524912 0.000000 3.031582 3.359061 3.570764 4.774194 5.770374 2.175228 1.106315 2.826937 2.187422 3.643633 3.095696 1.781588 0.000000 3.784646 4.645195 5.342602 6.449989 7.689529 2.834914 2.197137 4.256752 1.106234 5.239663 2.594150 2.548344 3.112003 0.000000 2.986122 5.082788 5.062539 5.618281 6.937964 2.871703 2.199106 4.345902 1.105953 4.615701 3.160385 3.113076 2.550387 1.789787 0.000000 4.370623 5.095689 5.762127 6.823049 8.008652 3.530680 2.189555 4.756990 1.104612 5.678892 3.800920 2.527907 2.531379 1.786704 1.786207 0.000000 2.866650 5.553889 3.284967 1.020534 2.080565 4.400972 5.420527 4.364330 6.139993 2.084444 5.013836 6.266835 5.178668 6.644908 5.631547 7.016526 0.000000 4.491940 5.040769 2.881607 2.023605 1.030376 5.135041 6.015970 4.252103 7.222924 2.749765 5.920783 6.516557 5.564885 7.830178 7.059985 7.952999 2.753707 0.000000 4.485095 5.029535 2.874213 2.023958 1.030524 5.136441 6.350755 4.243491 7.501520 2.744148 5.647509 6.821415 6.184520 7.894100 7.354839 8.384193 2.751547 1.691494 0.000000 C5H9N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13799999999998 AuxInfo=1/0/N:9,7,6,8,10,5,3,4,2,1/CRV:4.3,5.3,7.2,9.1/rA:19SO1N2NNCCC3CC3HHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s7;s1s3s4;s6;s7;s7;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.9231606 0.7532468 0.5719813 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3203 LenP2D= 10918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -832.550859563537 -831.755533412533 0.795326151004 -832.466185091492 -0.710651678959 -832.803752008467 -0.337566916975 -832.805727247105 -0.001975238637 -832.815517680627 -0.009790433522 -832.816835220990 -0.001317540364 -832.817309848729 -0.000474627739 -832.817356670691 -0.000046821962 -832.817359820074 -0.000003149383 -832.817496185024 -0.000136364950 -832.817496228651 -0.000000043627 -832.817496300572 -0.000000071921 -832.817496356537 -0.000000055965 -832.817496376554 -0.000000020017 -832.817496377056 -0.000000000502 -832.817496377070 -0.000000000014 -832.817496377093 -0.000000000023 -832.817496377090 0.000000000003 -832.817496377 19 8.297410673441e+02 -3.185557596033e+03 9.105361087107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33050723. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.88D-15 1.67D-09 XBig12= 2.53D+02 1.01D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.88D-15 1.67D-09 XBig12= 1.18D+02 1.59D+00. 57 vectors produced by pass 2 Test12= 5.88D-15 1.67D-09 XBig12= 1.15D+00 1.10D-01. 57 vectors produced by pass 3 Test12= 5.88D-15 1.67D-09 XBig12= 6.22D-04 2.07D-03. 40 vectors produced by pass 4 Test12= 5.88D-15 1.67D-09 XBig12= 4.98D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 5.88D-15 1.67D-09 XBig12= 2.85D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.67D-09 XBig12= 4.98D-16 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.749 -5.973 104.065 4.980 1.829 58.349 221.730 -35.810 255.613 16.593 6.584 93.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.600S 2017-11-10T07:47:01.000+01:00 -88.11446 -18.75415 -14.08764 -14.04264 -14.00962 -10.02495 -10.01266 -9.95735 -9.91380 -9.89460 -7.71558 -5.73813 -5.73432 -5.72522 -0.96477 -0.95032 -0.87190 -0.76915 -0.75298 -0.68798 -0.63874 -0.59842 -0.54185 -0.52513 -0.48762 -0.48457 -0.46737 -0.42912 -0.40287 -0.38534 -0.37750 -0.36345 -0.34657 -0.33725 -0.32390 -0.31603 -0.30021 -0.24612 -0.24183 -0.23521 -0.22565 -0.21445 -0.08070 -0.04074 -0.00127 0.00175 0.04434 0.05650 0.09299 0.10689 0.11450 0.12317 0.12784 0.13648 0.15474 0.16814 0.18220 0.18581 0.20065 0.21152 0.23487 0.24935 0.26139 0.28117 0.29004 0.29329 0.30804 0.33329 0.34417 0.34920 0.36879 0.39468 0.39753 0.40609 0.42886 0.44290 0.45971 0.46910 0.47713 0.49100 0.51433 0.53190 0.54547 0.55442 0.57900 0.59810 0.64477 0.65405 0.69058 0.70904 0.72810 0.77346 0.81079 0.83787 0.87935 0.88879 0.91227 0.92204 0.92716 0.97239 0.98461 1.00441 1.05673 1.09157 1.10193 1.15195 1.20686 1.27235 1.33124 1.35345 1.43035 1.68221 5.10913 5.11892 5.20906 7.40072 22.36842 22.43042 22.53565 22.59495 22.64312 31.38298 31.42960 31.50665 41.54503 191.64982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N C C C C C H H H H H H H H H 0.196632 -0.193865 0.005890 -0.292481 -0.499096 -0.540385 -0.319197 0.088025 -0.677995 -0.172122 0.296321 0.248677 0.226274 0.212833 0.222045 0.226874 0.341941 0.314682 0.314947 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 N C C C C C 0.196632 -0.193865 0.005890 0.049460 0.130534 -0.244065 0.155754 0.088025 -0.016243 -0.172122 0.00000 2.56287150e-01 -1.40447111e+00 9.06424248e-02 1.30748666e+02 -5.97308256e+00 1.04065014e+02 4.98017925e+00 1.82931402e+00 5.83487611e+01 -0.0019 -0.0014 -0.0010 11.0733 14.3007 20.8933 47.8591 101.8049 128.5334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8282 101.7820 128.5296 161.3811 174.6262 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