Gaussian 09 GINC-KIMIK2022 CBGUSER 000152442 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.1513999999999 0 1 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14660.inp" -scrdir="/scratch/" chk=000152442.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 12 11 8 10 13 8 12 10 11 10 14 15 12 16 17 9 11 1.6975 1.7245 1.2261 1.3474 1.3907 1.0147 1.3734 1.3179 1.3151 1.3911 1.3744 1.0141 1.014 1.3601 1.0147 1.0146 1.3733 1.4429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 10 8 10 10 10 14 12 12 16 3 3 4 1 1 8 3 3 5 2 2 5 1 1 4 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 13 13 12 11 14 15 15 16 17 17 4 9 9 8 11 11 5 6 6 5 9 9 4 7 7 88.7316 116.1349 123.3337 120.5314 108.0198 120.7002 121.1111 121.4871 117.4017 121.7822 121.7701 116.4476 124.2071 119.3469 116.446 110.2162 125.3048 124.479 126.3455 112.4563 121.1981 122.945 124.0615 112.9935 116.5865 119.1135 124.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 10 10 13 13 8 8 13 13 12 12 8 8 11 11 10 10 14 14 15 15 16 16 17 17 3 3 4 4 1 1 8 8 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 8 8 8 8 10 10 10 10 8 8 12 12 10 10 11 11 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 8 11 4 7 4 9 4 9 5 6 5 6 3 9 1 7 3 6 2 9 3 5 3 5 1 4 1 4 1 11 1 11 2 5 2 5 -0.0449 -179.9931 0.0544 -179.9773 179.9935 0.009 -0.012 -179.9964 -0.0041 179.9278 -179.9988 -0.0669 -179.9769 0.0079 -0.045 179.9885 0.0233 -179.9031 -179.9762 -0.0423 -179.9486 -0.0127 -0.0216 179.9142 0.0509 -179.9834 179.9683 -0.066 -179.9831 -0.0343 0.0313 179.9801 -0.0763 179.9907 179.9826 0.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19181 LenC2= 3462 LenP2D= 12116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.41D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01610 0.01800 0.01842 0.02004 0.02031 0.02031 0.02062 0.02125 0.02141 0.02198 0.02220 0.02220 0.02364 0.02412 0.13507 0.16000 0.16003 0.16028 0.16166 0.19307 0.23679 0.24999 0.25000 0.25000 0.25003 0.25642 0.26113 0.29054 0.33884 0.38508 0.44337 0.45150 0.45200 0.45211 0.45245 0.45293 0.45515 0.47448 0.50039 0.51145 0.53231 0.55396 0.61629 0.61741 0.91780 RFO step: Lambda=-1.73836165D-05. 1 2 3 0.00143220 0.00000311 0.00000000 0.00000213 0.00000034 0.00000034 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 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 3.43111 3.47537 2.39470 2.63273 2.65911 1.93027 2.62477 2.53503 2.50649 2.70599 2.61202 1.92230 1.91960 2.58928 1.91944 1.92399 2.63702 2.76438 1.51410 2.05383 2.07204 2.15731 1.90711 2.13088 2.02547 2.16192 2.09579 2.13077 2.06012 2.09229 2.12413 2.08093 2.07812 1.90258 2.22862 2.15198 2.16804 2.03238 2.08276 2.13285 2.16962 1.98071 2.02287 2.11184 2.14847 -0.00029 3.14145 0.00034 -3.14151 -3.14158 0.00003 0.00013 -3.14145 0.00007 3.14137 3.14154 -0.00035 -3.14153 0.00004 -0.00029 3.14158 -0.00027 -3.14156 3.14135 0.00033 -3.14142 -0.00011 -0.00048 3.14083 0.00038 -3.14150 3.14158 -0.00030 -3.14140 0.00006 0.00021 -3.14151 0.00020 3.14120 -3.14123 -0.00023 0.00031 0.00050 -0.00129 -0.00008 -0.00103 -0.00009 -0.00069 -0.00193 0.00078 -0.00039 0.00019 -0.00013 0.00007 -0.00046 -0.00004 0.00002 -0.00078 -0.00029 -0.00066 -0.00011 0.00011 0.00000 0.00011 -0.00009 0.00027 -0.00020 -0.00007 -0.00020 0.00045 -0.00025 -0.00022 0.00006 0.00016 -0.00001 -0.00033 0.00034 0.00007 0.00007 -0.00014 0.00014 0.00014 -0.00028 0.00040 -0.00077 0.00037 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00279 0.00210 -0.00006 0.00036 -0.00082 -0.00008 0.00004 -0.00033 0.00028 -0.00009 0.00012 0.00015 -0.00032 -0.00015 -0.00017 0.00004 -0.00123 -0.00114 -0.00009 -0.00003 -0.00100 0.00103 0.00107 -0.00021 -0.00070 0.00001 0.00069 0.00008 -0.00070 0.00062 -0.00054 0.00001 0.00053 -0.00049 0.00022 0.00027 -0.00016 0.00074 -0.00059 -0.00025 0.00013 0.00011 -0.00102 -0.00028 0.00130 -0.00009 -0.00005 0.00011 0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00006 -0.00007 0.00006 -0.00007 0.00003 0.00001 -0.00009 -0.00003 -0.00009 0.00005 -0.00004 0.00007 0.00007 -0.00005 0.00006 -0.00006 0.00000 -0.00007 0.00005 -0.00001 0.00005 0.00001 0.00007 0.00003 0.00003 -0.00008 0.00008 -0.00003 0.00098 0.00180 -0.00126 -0.00001 -0.00196 -0.00015 -0.00158 -0.00328 0.00142 -0.00050 0.00044 -0.00037 0.00033 -0.00083 -0.00002 0.00007 -0.00108 -0.00018 -0.00224 -0.00048 0.00071 -0.00023 -0.00074 0.00020 0.00177 -0.00118 -0.00059 -0.00142 0.00314 -0.00172 -0.00069 0.00014 0.00055 0.00056 -0.00149 0.00094 0.00034 0.00029 -0.00063 0.00062 0.00052 -0.00114 0.00189 -0.00302 0.00114 0.00069 0.00036 -0.00079 -0.00029 -0.00010 -0.00010 0.00012 0.00012 -0.00008 0.00063 -0.00032 0.00039 -0.00003 -0.00003 0.00062 0.00011 0.00062 -0.00011 0.00120 -0.00089 -0.00043 0.00024 -0.00024 0.00043 -0.00024 0.00029 -0.00014 0.00040 -0.00056 -0.00024 -0.00056 -0.00025 -0.00105 0.00109 -0.00143 0.00071 0.00376 0.00390 -0.00132 0.00035 -0.00278 -0.00023 -0.00153 -0.00361 0.00170 -0.00059 0.00056 -0.00022 0.00001 -0.00098 -0.00018 0.00010 -0.00231 -0.00131 -0.00233 -0.00051 -0.00029 0.00081 0.00033 0.00000 0.00107 -0.00117 0.00009 -0.00135 0.00244 -0.00109 -0.00122 0.00015 0.00107 0.00007 -0.00127 0.00121 0.00019 0.00103 -0.00122 0.00037 0.00066 -0.00103 0.00086 -0.00330 0.00244 0.00060 0.00031 -0.00068 -0.00024 -0.00014 -0.00012 0.00008 0.00010 -0.00002 0.00056 -0.00025 0.00033 0.00000 -0.00001 0.00053 0.00008 0.00054 -0.00006 0.00117 -0.00082 -0.00036 0.00020 -0.00019 0.00037 -0.00025 0.00023 -0.00008 0.00039 -0.00051 -0.00023 -0.00049 -0.00022 -0.00103 0.00100 -0.00135 0.00068 3.43487 3.47928 2.39338 2.63307 2.65633 1.93004 2.62323 2.53142 2.50819 2.70540 2.61258 1.92209 1.91961 2.58830 1.91926 1.92409 2.63470 2.76307 1.51176 2.05332 2.07175 2.15811 1.90744 2.13087 2.02654 2.16075 2.09589 2.12943 2.06256 2.09119 2.12291 2.08108 2.07919 1.90265 2.22735 2.15318 2.16823 2.03341 2.08154 2.13322 2.17028 1.97968 2.02373 2.10854 2.15091 0.00032 -3.14142 -0.00034 3.14143 3.14147 -0.00009 0.00021 -3.14135 0.00005 -3.14126 3.14129 -0.00002 -3.14153 0.00003 0.00025 -3.14153 0.00027 3.14157 -3.14067 -0.00048 3.14141 0.00008 -0.00066 3.14120 0.00013 -3.14127 3.14150 0.00009 3.14128 -0.00017 -0.00028 3.14145 -0.00083 -3.14098 3.14060 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001925 0.000372 0.007293 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.482784e-05 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 6 6 6 7 7 7 8 9 9 12 11 8 10 13 8 12 10 11 10 14 15 12 16 17 9 11 1.8157 1.8391 1.2672 1.3932 1.4071 1.0215 1.389 1.3415 1.3264 1.4319 1.3822 1.0172 1.0158 1.3702 1.0157 1.0181 1.3955 1.4628 -DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0019|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0003 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 9 8 8 10 8 10 10 10 14 12 12 16 3 3 4 1 1 8 3 3 5 2 2 5 1 1 4 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 13 13 12 11 14 15 15 16 17 17 4 9 9 8 11 11 5 6 6 5 9 9 4 7 7 86.7513 117.6759 118.7194 123.6047 109.2692 122.0902 116.0509 123.8689 120.0802 122.0844 118.0364 119.8792 121.7038 119.2287 119.0675 109.0101 127.6906 123.2993 124.2198 116.447 119.3332 122.2036 124.3103 113.4861 115.9019 120.9996 123.0985 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004 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 12 12 9 9 10 10 13 13 8 8 13 13 12 12 8 8 11 11 10 10 14 14 15 15 16 16 17 17 3 3 4 4 1 1 8 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 12 12 8 8 8 8 10 10 10 10 8 8 12 12 10 10 11 11 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 8 11 4 7 4 9 4 9 5 6 5 6 3 9 1 7 3 6 2 9 3 5 3 5 1 4 1 4 1 11 1 11 2 5 2 -0.0164 -180.0083 0.0197 180.0045 180.0007 0.0017 0.0074 -179.9915 0.0042 -180.0129 179.9971 -0.02 -179.9967 0.0023 -0.0163 -180.0008 -0.0156 180.002 -180.0141 0.019 180.0097 -0.0065 -0.0274 179.9563 0.0215 -179.9948 179.9991 -0.0172 180.0113 0.0036 0.0123 180.0046 0.0113 -180.0225 180.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.1513999999999 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 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-0.10151 0.15766 0.30070 0.09830 -0.25820 0.76355 -0.26520 -0.10837 0.20310 0.03483 0.00008 -0.03497 0.08230 -0.03797 -0.05013 0.01978 0.04379 0.01981 0.01004 -0.00825 0.00120 -0.00404 0.00409 0.00090 0.00076 -0.00764 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74103 1.22736 0.97752 1.00647 1.09742 0.81226 1.79308 1.79790 1.80773 0.21082 0.20954 0.20866 0.64258 0.71199 0.82892 0.27516 0.42107 0.82321 1.13244 0.85924 0.97039 0.84422 1.32642 1.06043 1.01900 0.44390 0.20117 0.36692 1.15900 0.83121 0.82741 0.69291 0.98936 0.99680 1.19226 0.07106 0.17294 0.45404 1.15961 0.83049 0.87588 0.70243 0.91027 1.11015 0.95714 -0.05967 0.23793 0.30545 1.15960 0.83047 0.87972 0.68380 1.11579 0.93295 0.93754 0.25921 -0.11346 0.31505 1.15903 0.83140 0.81795 0.72635 0.97602 0.97000 1.22216 0.21815 0.15544 0.55046 1.15900 0.83143 0.81780 0.70751 0.95293 1.00050 1.21812 0.16068 0.18888 0.52640 1.17422 0.81409 0.77353 0.12434 0.85909 0.91796 0.85420 -0.11769 0.11419 0.17814 1.17409 0.81400 0.74073 0.63568 0.88701 0.90868 0.92837 0.06511 0.07365 0.32041 1.17438 0.81440 0.78241 0.16012 0.83061 0.90855 0.81118 0.11891 0.07368 0.17143 1.17438 0.81404 0.79079 0.17384 0.88881 0.89199 0.77724 0.18373 0.06291 0.15923 1.17432 0.81417 0.77781 0.39084 0.88419 0.89133 0.83137 0.00695 0.21582 0.23538 0.49097 0.18422 0.48541 0.16336 0.49801 0.19911 0.49179 0.17589 0.48767 0.17455 -3.1026 7.7377 -0.0025 8.3365 -48.0037 -79.6320 -78.4902 17.5696 -0.0304 -0.0029 20.7049 -10.9234 -9.7815 17.5696 -0.0304 -0.0029 -33.1694 87.3085 0.0186 18.4574 52.1582 -0.0026 14.8134 2.8394 -0.0156 -0.0421 -1194.5322 -840.2752 -80.8144 30.6257 -0.5235 46.9665 -0.0550 0.0068 -0.0136 -396.9296 -374.3663 -155.3581 -0.0609 -0.0998 -26.1438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.1513999999999 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.310302 0.000000 3.963954 4.145982 0.000000 2.708731 4.815593 2.429826 0.000000 4.176762 2.364407 2.416304 4.192247 0.000000 5.905636 4.702369 2.371297 4.800554 2.337963 0.000000 2.802734 5.991890 4.784251 2.384213 6.159037 7.139785 0.000000 2.625744 3.682451 1.393179 1.388967 2.803493 3.638071 3.541108 0.000000 1.815665 2.415697 2.405584 2.399970 2.420745 4.110049 3.858286 1.395450 0.000000 4.528594 3.567819 1.407140 3.688425 1.326376 1.382221 5.937362 2.396264 2.728294 0.000000 2.946924 1.267220 2.878865 3.767470 1.431949 3.672673 5.305644 2.515679 1.462848 2.414079 0.000000 1.839087 4.746985 3.547334 1.341482 4.788941 5.861319 1.370189 2.226789 2.510064 4.612643 3.968964 0.000000 4.706550 5.167436 1.021455 2.629539 3.344012 2.616822 4.994326 2.086132 3.323929 2.148121 3.900304 3.923965 0.000000 6.479981 4.747712 3.279564 5.682808 2.490562 1.017239 7.973212 4.434766 4.664492 2.044577 3.921402 6.656072 3.625238 0.000000 6.466932 5.630078 2.608480 4.952905 3.278590 1.015809 7.336320 3.992905 4.736056 2.123056 4.528486 6.145784 2.441010 1.761382 0.000000 2.945212 6.253689 5.635637 3.304449 6.761681 7.955796 1.015725 4.319517 4.368470 6.695234 5.750401 2.094661 5.933602 8.739811 8.223526 0.000000 3.734056 6.801674 5.000354 2.591100 6.689590 7.368488 1.018130 3.931455 4.535876 6.278868 5.998658 2.055584 5.002548 8.269672 7.426537 1.760298 0.000000 1.5426836 0.6244132 0.4444988 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19181 LenC2= 3445 LenP2D= 11976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.67D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -939.539239560312 -938.733047821640 0.806191738672 -939.480762767209 -0.747714945568 -939.777309486917 -0.296546719708 -939.798433581907 -0.021124094990 -939.823551059306 -0.025117477399 -939.826767169523 -0.003216110217 -939.827368629820 -0.000601460297 -939.827435178391 -0.000066548570 -939.827443962162 -0.000008783771 -939.827445132798 -0.000001170637 -939.827481549645 -0.000036416846 -939.827481652876 -0.000000103231 -939.827481623108 0.000000029767 -939.827481763737 -0.000000140628 -939.827481769010 -0.000000005273 -939.827481769364 -0.000000000354 -939.827481769412 -0.000000000048 -939.827481769414 -0.000000000002 -939.827481769412 0.000000000002 -939.827481769 20 9.375705862380e+02 -3.783835134355e+03 1.120821264188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22064547e+00 3.04424301e+00 -9.69150496e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.032615587 -0.067357952 0.000011890 0.002449329 -0.061702584 -0.000050154 0.020966699 0.013727989 0.000028780 0.005798169 0.028229765 0.000053026 0.022842523 0.011091755 -0.000015567 0.012870393 0.007302291 0.000030203 -0.020046191 0.002919534 0.000021762 -0.023622884 0.001002088 0.000029993 0.035271371 0.000017807 -0.000096464 0.017279862 0.008003539 -0.000144232 -0.008931215 0.034548291 0.000173616 -0.030617065 0.020088836 -0.000059390 -0.006620809 0.004013483 0.000005262 -0.001110419 -0.006301936 0.000015983 0.000694389 0.002784993 0.000009163 0.000652188 -0.002905145 -0.000003493 0.004739246 0.004537246 -0.000010380 0.067357952 0.018304626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.849427781907 -939.849512274998 -0.000084493092 -939.849477623015 0.000034651983 -939.849527920951 -0.000050297936 -939.849532858599 -0.000004937647 -939.849532953746 -0.000000095147 -939.849533004188 -0.000000050442 -939.849533006808 -0.000000002620 -939.849533007062 -0.000000000254 -939.849533007085 -0.000000000023 -939.849533007104 -0.000000000019 -939.849533007 11 9.364674926710e+02 -3.739972864401e+03 1.099641667769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 V V V V V V V -88.131189 -18.711382 -14.070145 -14.052542 -14.035708 -14.019222 -13.982856 -10.033945 -10.024148 -9.997402 -9.989378 -9.936190 -7.732030 -5.754340 -5.749983 -5.742430 -0.954346 -0.921632 -0.912158 -0.867714 -0.837577 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22.458715 22.542654 22.677326 31.423903 31.428263 31.462100 31.526406 31.534928 41.592749 191.722804 121.095932 29.117563 22.044471 22.046447 22.046303 22.046496 22.045426 15.959778 15.957496 15.955020 15.957806 15.952379 18.393077 17.454995 17.460092 17.472538 1.863440 1.993943 2.429444 1.959604 2.028332 2.088981 2.154704 2.006763 1.779782 1.844752 1.696594 1.465288 1.628796 1.622674 1.782104 1.696432 1.866563 1.169094 1.838685 1.285720 2.115538 1.457864 2.358561 1.428799 1.792451 1.940486 1.815508 1.992198 1.890674 1.854721 2.379432 2.003296 2.018663 2.047977 2.082175 2.146717 1.377681 1.829437 1.562638 1.617947 2.325404 1.452195 2.003775 2.113724 1.858358 1.967781 1.401571 1.858967 1.198843 1.871606 1.337188 1.298977 1.683063 1.721964 1.745145 1.764651 1.425691 2.069173 1.487644 2.257680 2.743332 2.613658 2.277710 1.652212 2.642189 3.187863 2.699728 1.978911 2.267208 1.980737 2.477687 3.204092 2.272987 3.524058 2.251569 2.332419 2.183619 2.496719 2.278041 2.155198 2.283003 2.558836 2.645690 2.719777 2.617619 2.858350 2.628364 2.783403 2.767729 2.638110 3.084752 2.719744 3.114188 2.721361 2.900840 2.706220 2.770668 2.927653 2.506766 2.713969 3.514192 3.565784 3.754864 4.017728 4.077452 5.193019 13.836438 13.888902 13.867449 29.809096 57.403494 57.405451 57.396428 57.399306 57.394099 80.071157 80.073822 80.074037 80.069438 80.072152 105.843073 495.322168 9.364674926710D+02 PT356S Sat Sep 2 10:13:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N N N N N C C C C C H H H H H 0.407301 -0.224139 -0.386996 -0.029676 -0.000674 -0.626959 -0.563268 0.307930 -0.547721 0.154326 0.083044 -0.222186 0.324806 0.351227 0.302883 0.332317 0.337785 0.00000 -14.01922 -13.98286 -10.03394 -10.02415 -9.99740 -9.98938 -9.93619 -7.73203 -5.75434 -5.74998 -5.74243 -0.95435 -0.92163 -0.91216 -0.86771 -0.83758 -0.81089 -0.74579 -0.68853 -0.60877 -0.60454 -0.57521 -0.53766 -0.52568 -0.49222 -0.48444 -0.46898 -0.44450 -0.42552 -0.40508 -0.38454 -0.35487 -0.33241 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74109 1.22726 0.97894 1.00605 1.10074 0.84817 1.79098 1.79487 1.80844 0.21156 0.21072 0.20914 0.60895 0.66219 0.82895 0.34196 0.46304 0.86958 1.13253 0.85916 0.97488 0.86201 1.32088 1.03238 1.01594 0.45077 0.21808 0.37761 1.15906 0.83122 0.82442 0.71785 0.96747 0.98850 1.18781 0.08092 0.18932 0.46401 1.15967 0.83045 0.87820 0.72160 0.90008 1.09280 0.95783 -0.03708 0.24643 0.31968 1.15967 0.83044 0.88008 0.71132 1.09801 0.92121 0.93602 0.29002 -0.10067 0.32475 1.15904 0.83140 0.81794 0.72813 0.96651 0.97481 1.22011 0.21773 0.16104 0.54798 1.15903 0.83141 0.81906 0.71730 0.95125 0.99983 1.20948 0.16404 0.18750 0.52150 1.17433 0.81415 0.77315 0.18350 0.83801 0.90193 0.84154 -0.11664 0.08593 0.19040 1.17429 0.81403 0.73644 0.65553 0.84446 0.87747 0.90453 0.06312 0.03202 0.31174 1.17442 0.81445 0.78254 0.16774 0.82375 0.90058 0.80733 0.10684 0.08012 0.17465 1.17450 0.81409 0.78756 0.25067 0.86530 0.87343 0.76283 0.16921 0.05050 0.17335 1.17451 0.81420 0.77273 0.43515 0.86681 0.85277 0.80066 0.00600 0.19413 0.23411 0.48753 0.18975 0.48297 0.16146 0.49326 0.19519 0.48899 0.17353 0.48509 0.17427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N N N N N C C C C C H H H H H 0.297379 -0.244247 -0.410588 -0.069670 -0.050851 -0.624697 -0.560399 0.313709 -0.413625 0.167578 0.078549 -0.151079 0.322716 0.355567 0.311547 0.337473 0.340640 0.00000 -1.44546340e+00 3.19926528e+00 -3.41683346e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6740 8.1317 -0.0001 8.9232 -47.0798 -79.3801 -79.4596 17.1134 -0.0126 -0.0058 21.5601 -10.7402 -10.8198 17.1134 -0.0126 -0.0058 -41.8782 98.2565 0.0083 14.9356 59.3017 0.0066 15.4513 5.5034 -0.0078 -0.0256 -1257.9503 -886.6973 -82.7432 23.1595 -0.1286 44.1024 -0.0248 0.1529 0.0197 -420.5844 -395.7544 -165.4861 -0.0495 -0.0040 -29.7198 0 -939.849533 8.7E-9 6.906E-4 16.0293743,-7.9851052,-8.0442691,12.7234119,-0.0093539,-0.0043459 C01 [X(C5H5N5O1S1)] -1.4454634 3.1992653 -0.0000342 @ -0.000475503 -0.001042960 0.000021257 -0.000133076 0.001283954 0.000027043 0.000695673 -0.000246246 0.000011758 -0.000627781 -0.001609441 0.000014218 -0.000172722 -0.000913738 0.000033715 0.000399539 -0.000394544 0.000006405 0.000765084 -0.000219392 0.000005993 -0.000597516 -0.000713425 0.000006799 0.000697589 0.001383290 0.000004388 -0.001438502 0.001318570 -0.000034063 0.000075524 -0.001344498 -0.000070843 0.001189283 0.002341668 -0.000029346 0.000063720 -0.000088604 0.000001868 -0.000030247 0.000221674 0.000001676 -0.000067465 0.000070885 0.000001883 0.000008441 0.000043808 0.000000332 -0.000352042 -0.000091002 -0.000003081 178.1513999999999 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000152442 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.1513999999999 0 1 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25320.inp" -scrdir="/scratch/" chk=000152442-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 000152442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002361 0.000696 0.011385 0.002873 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.049371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.0141446871 138 320 138 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.1513999999999 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.310302 0.000000 3.963954 4.145982 0.000000 2.708732 4.815594 2.429827 0.000000 4.176762 2.364407 2.416304 4.192248 0.000000 5.905635 4.702369 2.371296 4.800553 2.337963 0.000000 2.802734 5.991891 4.784251 2.384213 6.159037 7.139784 0.000000 2.625744 3.682451 1.393179 1.388967 2.803494 3.638071 3.541108 0.000000 1.815665 2.415698 2.405584 2.399970 2.420746 4.110049 3.858286 1.395451 0.000000 4.528593 3.567819 1.407140 3.688425 1.326376 1.382221 5.937362 2.396264 2.728293 0.000000 2.946923 1.267220 2.878864 3.767470 1.431949 3.672673 5.305644 2.515679 1.462848 2.414078 0.000000 1.839087 4.746985 3.547334 1.341481 4.788942 5.861318 1.370189 2.226789 2.510064 4.612642 3.968964 0.000000 4.706550 5.167436 1.021456 2.629540 3.344013 2.616822 4.994326 2.086132 3.323929 2.148121 3.900304 3.923965 0.000000 6.479981 4.747713 3.279563 5.682808 2.490562 1.017239 7.973212 4.434767 4.664493 2.044578 3.921403 6.656072 3.625238 0.000000 6.466932 5.630078 2.608481 4.952906 3.278591 1.015809 7.336321 3.992906 4.736057 2.123057 4.528487 6.145784 2.441011 1.761382 0.000000 2.945211 6.253689 5.635637 3.304449 6.761681 7.955795 1.015725 4.319516 4.368470 6.695233 5.750400 2.094661 5.933601 8.739810 8.223527 0.000000 3.734056 6.801674 5.000353 2.591099 6.689590 7.368487 1.018130 3.931455 4.535876 6.278867 5.998657 2.055583 5.002547 8.269671 7.426537 1.760298 0.000000 C5H5N5OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.1513999999999 AuxInfo=1/0/N:9,8,11,10,12,6,7,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:17SO1NN2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s1s8;s3s5s6;s2s5s9;s1s4s7;s3;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.5426833 0.6244132 0.4444988 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= 3741 NPrTT= 19181 LenC2= 3445 LenP2D= 11976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.67D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -939.562460744450 -938.640294499175 0.922166245275 -939.480375974061 -0.840081474886 -939.788989546608 -0.308613572547 -939.815064626360 -0.026075079752 -939.844570337829 -0.029505711468 -939.848389027270 -0.003818689441 -939.849279712069 -0.000890684799 -939.849377304258 -0.000097592189 -939.849395941460 -0.000018637202 -939.849397454879 -0.000001513419 -939.849521088998 -0.000123634119 -939.849521197499 -0.000000108502 -939.849521104803 0.000000092696 -939.849521258724 -0.000000153921 -939.849521270137 -0.000000011413 -939.849521270532 -0.000000000395 -939.849521270571 -0.000000000039 -939.849521270589 -0.000000000018 -939.849521271 19 9.364674628062e+02 -3.739972623843e+03 1.099641495080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 402653184 MDV= 356577153 LenX= 356577153 LenY= 356557668 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 4.32D+02 1.32D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 2.01D+02 2.32D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.18D+00 1.28D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 1.71D-03 4.93D-03. 46 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 7.98D-07 1.35D-04. 12 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 8.14D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 1.69D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.030 -0.445 126.928 0.018 0.001 42.446 294.213 4.872 349.114 0.033 0.011 61.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474.100S Sat Sep 2 10:16:08 2017 -88.13120 -18.71138 -14.07015 -14.05254 -14.03571 -14.01922 -13.98286 -10.03395 -10.02415 -9.99739 -9.98938 -9.93618 -7.73204 -5.75435 -5.74999 -5.74244 -0.95435 -0.92163 -0.91216 -0.86772 -0.83758 -0.81090 -0.74579 -0.68853 -0.60877 -0.60454 -0.57522 -0.53766 -0.52568 -0.49222 -0.48444 -0.46898 -0.44451 -0.42553 -0.40508 -0.38454 -0.35487 -0.33241 -0.32600 -0.32056 -0.26387 -0.25757 -0.24404 -0.21896 -0.21106 -0.18839 -0.18098 -0.06535 -0.03427 -0.03263 -0.00549 0.01315 0.02856 0.05677 0.06574 0.08828 0.09299 0.10107 0.13811 0.16894 0.17638 0.19667 0.21971 0.23543 0.23893 0.24399 0.27778 0.28108 0.29190 0.29668 0.30606 0.31248 0.34224 0.34272 0.36791 0.36885 0.38934 0.40005 0.41153 0.42559 0.43246 0.44587 0.45624 0.48297 0.49053 0.49277 0.50968 0.52457 0.54416 0.55311 0.57937 0.59316 0.60998 0.62833 0.66010 0.68662 0.69321 0.70711 0.73453 0.75582 0.78537 0.80336 0.80861 0.82157 0.85300 0.88728 0.89280 0.89883 0.91088 0.92811 0.97969 1.00508 1.04797 1.10252 1.11713 1.14261 1.29373 1.32578 1.38799 1.41176 1.46549 1.73584 5.07948 5.10241 5.20241 7.45637 22.30567 22.39194 22.45871 22.54266 22.67734 31.42390 31.42826 31.46210 31.52641 31.53492 41.59275 191.72279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N N N N N C C C C C H H H H H 0.297221 -0.244280 -0.410553 -0.069711 -0.050831 -0.624673 -0.560408 0.313727 -0.413408 0.167454 0.078521 -0.150993 0.322706 0.355565 0.311548 0.337474 0.340639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N N N N C C C C C 0.297221 -0.244280 -0.087847 -0.069711 -0.050831 0.042441 0.117705 0.313727 -0.413408 0.167454 0.078521 -0.150993 0.00000 -1.06993850e+00 -3.34383806e+00 3.37806846e-05 1.63029712e+02 -4.45327218e-01 1.26928306e+02 1.81224866e-02 7.17830693e-04 4.24458549e+01 -0.0023 0.0015 0.0017 7.1194 9.7987 10.1745 88.9950 107.7538 181.3708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.9932 107.7458 181.3689 200.8754 223.7652 265.4455 287.4706 310.0315 346.7529 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