Gaussian 09 GINC-KIMIK2079 CBGUSER 000289924 EM64L-G09RevD.01 13-Apr-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 180.18539999999996 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18409.inp" -scrdir="/scratch/" chk=000289924.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 000289924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 1 1 2 2 3 3 4 4 4 5 6 8 8 9 9 10 10 11 11 12 13 6 7 5 12 7 13 5 7 8 6 9 10 14 11 15 13 16 12 17 18 19 1.7517 1.7647 1.3569 1.3585 1.3447 1.3623 1.4602 1.4226 1.3974 1.4259 1.389 1.3985 1.0921 1.399 1.09 1.409 1.0884 1.4096 1.0881 1.097 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 6 5 7 5 5 7 2 2 4 1 1 5 1 1 3 4 4 10 6 6 11 8 8 13 9 9 12 2 2 11 3 3 10 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 12 13 7 8 8 4 6 6 5 9 9 3 4 4 10 14 14 11 15 15 13 16 16 12 17 17 11 18 18 10 19 19 91.9571 116.7371 115.9511 111.8757 130.063 118.0613 125.1748 122.6438 112.1814 112.0393 127.9713 119.9894 123.1315 111.9464 124.9221 117.9789 120.1706 121.8505 117.4751 121.5375 120.9874 119.8702 120.3047 119.8252 119.6545 120.4226 119.9229 123.5001 115.6528 120.8471 123.2166 115.6388 121.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 7 7 6 6 12 12 5 5 13 13 7 7 7 7 8 8 5 5 8 8 5 5 7 7 2 2 4 4 1 1 5 5 4 4 14 14 6 6 15 15 8 8 16 16 9 9 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 7 7 5 5 12 12 7 7 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 5 9 3 4 4 6 11 18 1 4 10 19 2 6 2 6 1 3 1 3 10 14 10 14 1 9 1 9 11 15 11 15 13 16 13 16 12 17 12 17 3 19 3 19 2 18 2 18 -0.002 179.9904 -179.9954 0.0044 179.9949 -0.0058 0.0035 -179.9921 -179.9951 0.0052 -0.0055 -179.9983 -179.9965 0.0041 -0.0015 179.9991 -0.0056 179.9942 179.9987 -0.0015 -179.9967 0.0003 -0.002 179.995 179.9998 0.0067 -0.0008 -179.9939 -179.9967 0.0035 -0.0047 179.9954 0.0016 -179.9986 -179.9954 0.0045 0.0025 -179.9951 -179.9976 0.0047 0.0023 179.9947 -179.9975 -0.0052 -0.002 179.9934 179.9957 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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= 4465 NPrTT= 22868 LenC2= 4163 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.07D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01403 0.01576 0.01728 0.01778 0.01825 0.01834 0.02020 0.02021 0.02059 0.02063 0.02066 0.02074 0.02116 0.02172 0.02218 0.02233 0.15473 0.16000 0.16000 0.16000 0.16006 0.16037 0.17215 0.22103 0.22197 0.23387 0.23587 0.24930 0.25004 0.25095 0.25961 0.29462 0.34024 0.34035 0.34572 0.34842 0.35008 0.35092 0.36249 0.36931 0.39421 0.43021 0.43393 0.43965 0.45508 0.45956 0.47804 0.51443 0.52617 0.52774 0.56085 RFO step: Lambda=-2.04109854D-05 EMin= 1.40261779D-02 1 2 3 0.00242882 0.00000444 0.00000000 0.00000283 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A33 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 D42 D43 D44 D45 D46 D47 D48 3.42837 3.45864 2.58216 2.57336 2.54856 2.58097 2.75402 2.70294 2.67169 2.71348 2.66317 2.66770 2.06805 2.67070 2.06863 2.68432 2.06759 2.68534 2.06863 2.06977 2.06954 1.55539 2.04031 2.02272 1.96854 2.26655 2.04809 2.17593 2.14662 1.96063 1.97481 2.22280 2.08557 2.12540 1.96541 2.19238 2.06313 2.08705 2.13301 2.04865 2.12504 2.10950 2.08511 2.11203 2.08605 2.08835 2.10295 2.09188 2.15687 2.02319 2.10313 2.15495 2.01845 2.10979 0.00000 -3.14156 3.14157 -0.00001 -3.14157 0.00002 -0.00001 3.14158 -3.14159 -0.00002 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14157 3.14159 0.00001 3.14158 -0.00001 0.00000 -3.14159 3.14159 -0.00003 0.00000 3.14157 3.14158 -0.00001 0.00002 -3.14158 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00002 0.00089 0.00188 0.00038 -0.00041 -0.00131 0.00042 -0.00034 -0.00136 0.00004 -0.00149 -0.00105 -0.00081 0.00000 -0.00025 -0.00028 -0.00036 -0.00022 -0.00038 -0.00025 0.00013 0.00004 -0.00033 -0.00012 -0.00011 0.00045 -0.00034 -0.00012 -0.00040 -0.00017 0.00057 -0.00021 -0.00035 0.00056 -0.00006 -0.00048 0.00054 -0.00003 -0.00006 0.00009 -0.00017 -0.00002 0.00020 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00011 0.00009 0.00002 -0.00032 0.00023 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00930 0.01119 0.00049 -0.00027 -0.00116 -0.00008 -0.00023 -0.00244 0.00074 -0.00178 0.00032 -0.00023 0.00008 -0.00042 0.00009 0.00030 0.00006 0.00019 0.00031 -0.00017 -0.00002 -0.00187 -0.00060 -0.00151 0.00271 -0.00046 -0.00225 -0.00119 -0.00076 0.00195 -0.00102 -0.00083 0.00185 -0.00167 -0.00176 0.00343 0.00060 -0.00160 0.00100 -0.00113 0.00087 0.00026 -0.00002 0.00066 -0.00064 -0.00037 -0.00022 0.00060 0.00101 -0.00002 -0.00099 -0.00026 0.00060 -0.00034 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00156 0.00158 0.00087 -0.00054 -0.00193 0.00134 -0.00134 -0.00197 0.00004 -0.00287 -0.00243 -0.00145 0.00001 0.00028 -0.00093 -0.00067 -0.00063 -0.00069 -0.00095 0.00057 0.00011 -0.00059 0.00015 0.00065 -0.00004 -0.00088 0.00092 -0.00079 0.00004 0.00075 0.00035 -0.00105 0.00070 0.00090 -0.00047 -0.00043 -0.00063 0.00062 0.00002 -0.00033 -0.00093 0.00125 0.00058 -0.00064 0.00007 0.00062 0.00044 -0.00105 -0.00118 0.00059 0.00059 -0.00109 0.00078 0.00031 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00774 0.01277 0.00136 -0.00081 -0.00309 0.00125 -0.00157 -0.00441 0.00078 -0.00465 -0.00211 -0.00169 0.00009 -0.00014 -0.00084 -0.00037 -0.00057 -0.00050 -0.00064 0.00040 0.00009 -0.00246 -0.00046 -0.00086 0.00267 -0.00134 -0.00133 -0.00198 -0.00072 0.00270 -0.00068 -0.00188 0.00255 -0.00077 -0.00223 0.00300 -0.00003 -0.00098 0.00101 -0.00145 -0.00006 0.00152 0.00056 0.00002 -0.00058 0.00025 0.00021 -0.00046 -0.00017 0.00057 -0.00041 -0.00134 0.00137 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 3.43611 3.47141 2.58352 2.57255 2.54547 2.58223 2.75245 2.69853 2.67247 2.70883 2.66106 2.66601 2.06814 2.67056 2.06778 2.68396 2.06702 2.68484 2.06800 2.07017 2.06963 1.55293 2.03985 2.02186 1.97121 2.26521 2.04677 2.17395 2.14590 1.96333 1.97413 2.22092 2.08813 2.12463 1.96318 2.19538 2.06310 2.08607 2.13402 2.04719 2.12498 2.11102 2.08567 2.11205 2.08547 2.08859 2.10317 2.09143 2.15670 2.02376 2.10272 2.15361 2.01982 2.10976 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 3.14158 -0.00001 0.00000 3.14159 0.00001 -3.14159 3.14159 -0.00001 3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00000 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001883 0.000387 0.009587 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.195156e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 6 8 8 9 9 10 10 11 11 12 13 6 7 5 12 7 13 5 7 8 6 9 10 14 11 15 13 16 12 17 18 19 1.8142 1.8302 1.3664 1.3618 1.3486 1.3658 1.4574 1.4303 1.4138 1.4359 1.4093 1.4117 1.0944 1.4133 1.0947 1.4205 1.0941 1.421 1.0947 1.0953 1.0952 -DE/DX = 0.0009|-DE/DX = 0.0019|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-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 A30 A31 A32 A33 6 5 7 5 5 7 2 2 4 1 1 5 1 1 3 4 4 10 6 6 11 8 8 13 9 9 12 2 2 11 3 3 10 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 12 13 7 8 8 4 6 6 5 9 9 3 4 4 10 14 14 11 15 15 13 16 16 12 17 17 11 18 18 10 19 19 89.1171 116.9012 115.8931 112.7891 129.8637 117.3471 124.6717 122.9924 112.3359 113.1483 127.357 119.4946 121.7766 112.6095 125.6139 118.2084 119.5792 122.2125 117.3789 121.7558 120.8654 119.4679 121.0103 119.5218 119.6534 120.4904 119.8562 123.5795 115.9201 120.5004 123.4696 115.6485 120.8819 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 D41 D42 D43 D44 D45 D46 D47 7 7 6 6 12 12 5 5 13 13 7 7 7 7 8 8 5 5 8 8 5 5 7 7 2 2 4 4 1 1 5 5 4 4 14 14 6 6 15 15 8 8 16 16 9 9 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 7 7 5 5 12 12 7 7 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 5 9 3 4 4 6 11 18 1 4 10 19 2 6 2 6 1 3 1 3 10 14 10 14 1 9 1 9 11 15 11 15 13 16 13 16 12 17 12 17 3 19 3 19 2 18 2 0.0003 -179.9982 -180.0012 -0.0003 180.0012 0.0011 -0.0004 -180.0009 180.0001 -0.0009 0.0004 180.0006 179.9998 -0.0001 0.0005 180.0006 0.0003 -179.9987 179.9997 0.0007 179.9995 -0.0004 0.0002 -179.9997 -180.0001 -0.0015 -0.0001 -180.0015 179.9995 -0.0007 0.0011 -179.9991 -0.0007 179.9998 179.9992 -0.0003 -0.0005 179.9993 179.9997 -0.0005 0.0005 -179.9998 180.0 -0.0003 0.0002 -179.9993 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 180.18539999999996 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.946773 0.000000 2.741594 4.912241 0.000000 2.648451 2.501215 2.453998 0.000000 2.641238 1.356876 3.678040 1.460206 0.000000 1.751699 2.441631 3.850543 2.395314 1.425894 0.000000 1.764689 3.685741 1.344707 1.422568 2.388271 2.528580 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22734 0.97807 1.00600 1.09219 0.83285 1.79024 1.79873 1.80820 0.21140 0.20989 0.20889 0.60400 0.71696 0.83020 0.24044 0.48995 0.84894 1.15975 0.83031 0.88931 0.73973 0.96812 1.13024 0.82885 -0.06954 0.24434 0.27515 1.15971 0.83037 0.88420 0.74483 0.95051 1.14527 0.84252 -0.11311 0.21746 0.27364 1.17428 0.81385 0.75563 0.37231 0.92161 0.91536 0.80284 -0.13323 -0.33666 0.20823 1.17431 0.81378 0.76048 0.40158 0.91719 0.88148 0.80575 -0.02031 0.09794 0.20852 1.17429 0.81383 0.74493 0.64958 0.93662 0.88743 0.81715 -0.07322 0.02280 0.28368 1.17428 0.81387 0.74246 0.71072 0.89730 0.89238 0.82091 0.08714 0.18045 0.26322 1.17438 0.81402 0.75795 0.54088 0.93048 0.95932 0.72827 0.02756 0.17711 0.20497 1.17435 0.81410 0.75408 0.51594 0.91889 0.95568 0.75720 -0.04447 0.12976 0.20827 1.17436 0.81414 0.75619 0.49428 0.93186 0.93170 0.76625 0.00263 0.04206 0.25024 1.17438 0.81415 0.75729 0.50251 0.94916 0.91380 0.76087 0.14287 -0.09513 0.24216 1.17441 0.81416 0.76763 0.49618 0.87544 0.95395 0.75968 0.13412 0.17278 0.22512 1.17443 0.81415 0.76981 0.50053 0.94256 0.88650 0.75074 0.16619 0.14496 0.21954 0.51178 0.20523 0.51506 0.22593 0.51540 0.24811 0.51560 0.24700 0.51538 0.23921 0.51501 0.23723 1.6587 1.0175 0.0002 1.9460 -64.7416 -82.7279 -85.1351 -10.0701 0.0003 0.0006 12.7933 -5.1931 -7.6002 -10.0701 0.0003 0.0006 20.7704 52.1359 0.0341 10.2022 32.8274 0.0130 -1.2230 13.7172 0.0119 0.0012 -1989.0613 -901.9306 -94.5193 -49.6664 0.0047 -51.1934 -0.0048 0.0100 -0.0073 -512.8120 -452.2573 -177.6929 0.0002 0.0079 6.3323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.036120 0.000000 2.787157 4.935375 0.000000 2.721848 2.501339 2.472098 0.000000 2.720549 1.366422 3.699034 1.457363 0.000000 1.814214 2.462876 3.882916 2.403397 1.435914 0.000000 1.830232 3.707088 1.348637 1.430333 2.405119 2.557106 0.000000 4.052489 3.141114 2.869573 1.413797 2.600775 3.779962 2.429525 0.000000 2.894867 2.874952 5.271625 3.718968 2.457759 1.409291 3.959724 5.025730 0.000000 4.563823 4.535030 2.454190 2.424555 3.830603 4.790508 2.738268 1.411688 6.138825 0.000000 4.154500 2.452404 6.204769 4.216318 2.766183 2.411497 4.856361 5.303774 1.413275 6.590665 0.000000 4.563206 1.361766 6.023009 3.705082 2.324934 2.764472 4.714118 4.492496 2.450278 5.874378 1.421021 0.000000 4.026844 5.233660 1.365791 2.778763 4.217003 4.789611 2.300642 2.446134 6.198127 1.420483 6.929190 6.481329 0.000000 4.894785 2.927664 3.963827 2.173461 2.892938 4.265640 3.428694 1.094363 5.333927 2.199441 5.321766 4.269366 3.454524 0.000000 3.128306 3.969569 5.793421 4.595889 3.464677 2.192774 4.566257 5.961165 1.094669 6.975305 2.187009 3.449627 6.862237 6.357508 0.000000 5.657737 5.286864 3.425404 3.428860 4.765859 5.825398 3.831047 2.186651 7.143371 1.094120 7.489623 6.647555 2.178653 2.558758 8.017152 0.000000 5.068227 3.425852 7.263587 5.310948 3.859777 3.415327 5.917706 6.380090 2.183027 7.680347 1.094673 2.183208 8.019011 6.341596 2.530298 8.566738 0.000000 5.655111 2.087572 6.983122 4.582011 3.301764 3.859577 5.706730 5.154894 3.446577 6.564947 2.190621 1.095274 7.320570 4.720524 4.362962 7.225984 2.521884 0.000000 4.874433 6.324476 2.087970 3.873610 5.308091 5.817176 3.277360 3.445426 7.225811 2.194100 8.005960 7.576475 1.095154 4.375902 7.833583 2.521756 9.092730 8.410335 0.000000 1.5488309 0.5804792 0.4222326 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= 148 148 148 148 148 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 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= 4465 NPrTT= 22868 LenC2= 4150 LenP2D= 14463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -891.318701928452 -891.330578463152 -0.011876534700 -891.455875613659 -0.125297150507 -891.450887123848 0.004988489812 -891.483994868330 -0.033107744482 -891.488190453033 -0.004195584703 -891.488420116332 -0.000229663299 -891.488445037705 -0.000024921373 -891.488452679758 -0.000007642054 -891.488453978784 -0.000001299026 -891.488453892383 0.000000086401 -891.488454073458 -0.000000181076 -891.488454161325 -0.000000087867 -891.488454175890 -0.000000014565 -891.488454176097 -0.000000000208 -891.488454176142 -0.000000000045 -891.488454176157 -0.000000000015 -891.488454176 17 8.885485524288e+02 -3.691463595376e+03 1.112130528639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.52596976e-01 4.00333006e-01 7.77215975e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.001667996 -0.046745659 0.000002047 0.000698784 0.007479083 0.000009449 -0.003763546 -0.005972824 -0.000008345 0.014433384 -0.001784959 0.000003335 -0.005737538 0.004318576 -0.000011758 -0.002106103 0.014134810 0.000009961 -0.012474446 0.017417603 -0.000001460 0.001656246 0.009791872 0.000002247 0.008292431 -0.009800150 -0.000005419 -0.006787075 0.006176012 -0.000003798 0.007618621 0.001727878 -0.000001419 0.000328576 0.010224244 0.000001074 -0.004934681 -0.006637685 0.000012068 0.001166267 0.001072861 -0.000002512 0.001503150 -0.002709459 -0.000001550 -0.003341578 0.002093930 0.000000681 0.004118207 -0.000017249 0.000004311 -0.000040666 -0.001149328 -0.000005676 0.001037964 0.000380444 -0.000003236 0.046745659 0.008217848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.493403484396 -891.493548027456 -0.000144543060 -891.493526733552 0.000021293904 -891.493597052350 -0.000070318797 -891.493601323159 -0.000004270809 -891.493665856188 -0.000064533029 -891.493665880155 -0.000000023967 -891.493665910673 -0.000000030518 -891.493666033831 -0.000000123159 -891.493666049998 -0.000000016166 -891.493666050135 -0.000000000137 -891.493666050189 -0.000000000054 -891.493666050180 0.000000000008 -891.493666050 13 8.880515193831e+02 -3.672926919776e+03 1.103199337390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 V V V V V V V V V V V -88.124517 -14.017849 -14.016117 -9.980155 -9.963047 -9.960817 -9.952141 -9.949609 -9.943085 -9.939103 -9.936063 -9.932808 -9.927558 -7.725846 -5.748014 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22727 0.97892 1.00567 1.09512 0.85420 1.78946 1.79675 1.80857 0.21178 0.21055 0.20917 0.58970 0.68609 0.83010 0.28302 0.50372 0.87458 1.15977 0.83029 0.89025 0.74692 0.96720 1.12050 0.83036 -0.06062 0.24339 0.27823 1.15973 0.83035 0.88565 0.75000 0.95070 1.13917 0.84173 -0.10651 0.21493 0.27681 1.17430 0.81387 0.75559 0.38724 0.92021 0.90847 0.79902 -0.13535 -0.34896 0.21142 1.17433 0.81380 0.76051 0.41402 0.91521 0.87674 0.80235 -0.02850 0.07462 0.21149 1.17439 0.81384 0.74172 0.67961 0.91857 0.86696 0.80366 -0.05824 0.02238 0.28082 1.17436 0.81387 0.73943 0.73553 0.88529 0.87196 0.80992 0.09900 0.16780 0.25957 1.17441 0.81404 0.75815 0.54855 0.92339 0.95342 0.72516 0.02909 0.17491 0.20956 1.17439 0.81411 0.75490 0.52975 0.91077 0.94975 0.75060 -0.03699 0.12618 0.21553 1.17439 0.81416 0.75606 0.50427 0.92572 0.92630 0.76208 0.00122 0.04534 0.25223 1.17441 0.81417 0.75726 0.51204 0.94354 0.90648 0.75754 0.14198 -0.09055 0.24576 1.17442 0.81417 0.76843 0.49816 0.87317 0.95164 0.75653 0.12968 0.17168 0.22622 1.17445 0.81416 0.77037 0.50221 0.94198 0.88158 0.74927 0.16687 0.14213 0.22172 0.51044 0.20868 0.51275 0.23115 0.51259 0.25334 0.51270 0.25326 0.51578 0.23872 0.51552 0.23666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N C C C C C C C C C C H H H H H H 0.304236 -0.006296 0.057445 0.514181 -0.014586 -0.243714 -0.556733 -0.310669 -0.189000 -0.161779 -0.162623 -0.364121 -0.364754 0.280878 0.256094 0.234074 0.234039 0.245503 0.247825 0.00000 6.46517111e-01 4.44872445e-01 -2.80662761e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6433 1.1308 -0.0001 1.9947 -64.1328 -82.4982 -85.6670 -9.9378 -0.0003 -0.0002 13.2999 -5.0655 -8.2343 -9.9378 -0.0003 -0.0002 21.8549 55.0904 0.0232 10.7003 34.6568 0.0046 -1.0449 15.1983 0.0070 0.0009 -2003.3075 -933.9280 -95.7004 -51.5229 -0.0010 -50.2256 -0.0024 0.0048 -0.0008 -520.8549 -459.1589 -185.1796 -0.0028 -0.0004 6.7308 0 -891.4936661 7.159E-9 8.555E-4 9.8881284,-3.7660962,-6.1220322,-7.3885259,-0.0002464,-0.000124 C01 [X(C10H6N2S1)] 0.6465171 0.4448724 -0.0000281 @ 0.000777781 -0.002069264 -0.000000026 0.000506896 0.000295108 -0.000001588 0.001731507 -0.000234340 0.000001117 0.000287867 -0.001496777 0.000000080 -0.000424651 -0.002037190 0.000001590 0.001612200 0.002550634 -0.000002094 -0.002639249 0.002834550 -0.000001254 -0.000842053 0.000020931 0.000000355 -0.000633199 -0.000331739 0.000001358 0.000707636 -0.000148973 -0.000000623 -0.000227926 0.000121814 0.000000020 -0.000274095 -0.000298203 0.000000183 -0.000380308 0.000562003 0.000000578 0.000066604 -0.000031520 0.000000192 -0.000208868 0.000216425 0.000000251 0.000144804 -0.000164483 -0.000000008 -0.000249774 0.000066555 -0.000000510 0.000100956 0.000087855 0.000000655 -0.000056126 0.000056614 -0.000000278 180.18539999999996 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000289924 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H6N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.18539999999996 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18729.inp" -scrdir="/scratch/" chk=000289924-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 000289924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002834 0.000856 0.008530 0.003298 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.522865e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.1823818098 150 348 150 48 48 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 0 180.18539999999996 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.036120 0.000000 2.787157 4.935376 0.000000 2.721848 2.501339 2.472098 0.000000 2.720549 1.366423 3.699034 1.457363 0.000000 1.814214 2.462876 3.882915 2.403397 1.435914 0.000000 1.830232 3.707089 1.348637 1.430334 2.405118 2.557105 0.000000 4.052489 3.141114 2.869573 1.413796 2.600775 3.779961 2.429525 0.000000 2.894867 2.874951 5.271625 3.718968 2.457759 1.409292 3.959724 5.025729 0.000000 4.563823 4.535030 2.454191 2.424555 3.830603 4.790508 2.738268 1.411687 6.138825 0.000000 4.154500 2.452404 6.204769 4.216319 2.766183 2.411497 4.856361 5.303774 1.413274 6.590665 0.000000 4.563206 1.361766 6.023009 3.705082 2.324934 2.764472 4.714118 4.492496 2.450277 5.874378 1.421021 0.000000 4.026844 5.233661 1.365791 2.778763 4.217003 4.789611 2.300642 2.446134 6.198127 1.420484 6.929191 6.481329 0.000000 4.894786 2.927664 3.963828 2.173462 2.892938 4.265640 3.428694 1.094364 5.333927 2.199441 5.321766 4.269366 3.454525 0.000000 3.128306 3.969570 5.793421 4.595890 3.464678 2.192775 4.566257 5.961165 1.094670 6.975306 2.187009 3.449627 6.862237 6.357509 0.000000 5.657738 5.286865 3.425404 3.428860 4.765859 5.825397 3.831048 2.186652 7.143372 1.094120 7.489624 6.647555 2.178654 2.558759 8.017153 0.000000 5.068227 3.425852 7.263587 5.310948 3.859777 3.415327 5.917706 6.380090 2.183027 7.680347 1.094673 2.183208 8.019011 6.341596 2.530298 8.566738 0.000000 5.655111 2.087572 6.983122 4.582011 3.301765 3.859577 5.706731 5.154894 3.446576 6.564947 2.190621 1.095274 7.320571 4.720524 4.362962 7.225985 2.521883 0.000000 4.874433 6.324476 2.087970 3.873609 5.308091 5.817176 3.277360 3.445426 7.225811 2.194100 8.005960 7.576475 1.095154 4.375903 7.833583 2.521756 9.092729 8.410335 0.000000 C10H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:10,11,8,9,12,13,4,6,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:19SN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s1s5;s1s3s4;s4;s6;s8;s9;s2s11;s3s10;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.5488308 0.5804792 0.4222326 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= 4465 NPrTT= 22868 LenC2= 4150 LenP2D= 14463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -891.331821261875 -891.324640629966 0.007180631909 -891.457022830939 -0.132382200973 -891.447730565676 0.009292265264 -891.487884739149 -0.040154173473 -891.493281122143 -0.005396382994 -891.493565117898 -0.000283995755 -891.493599440662 -0.000034322764 -891.493609265539 -0.000009824877 -891.493666704543 -0.000057439004 -891.493666467189 0.000000237354 -891.493666828681 -0.000000361492 -891.493666911062 -0.000000082381 -891.493666930341 -0.000000019279 -891.493666930835 -0.000000000494 -891.493666930887 -0.000000000053 -891.493666930897 -0.000000000010 -891.493666930898 -0.000000000001 -891.493666931 18 8.880515182273e+02 -3.672926896470e+03 1.103199329502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. 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= 11325 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= 8.16D-15 1.67D-09 XBig12= 6.00D+02 1.80D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.16D-15 1.67D-09 XBig12= 1.22D+02 1.87D+00. 57 vectors produced by pass 2 Test12= 8.16D-15 1.67D-09 XBig12= 1.58D+00 1.81D-01. 57 vectors produced by pass 3 Test12= 8.16D-15 1.67D-09 XBig12= 2.25D-03 9.35D-03. 53 vectors produced by pass 4 Test12= 8.16D-15 1.67D-09 XBig12= 6.04D-07 1.06D-04. 13 vectors produced by pass 5 Test12= 8.16D-15 1.67D-09 XBig12= 9.95D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 8.16D-15 1.67D-09 XBig12= 6.16D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.269 2.026 139.269 0.001 0.000 50.246 448.372 -3.504 339.324 0.002 -0.001 75.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.200S 2018-04-13T00:25:20.000+02:00 -88.12452 -14.01785 -14.01612 -9.98016 -9.96305 -9.96082 -9.95214 -9.94961 -9.94309 -9.93910 -9.93606 -9.93281 -9.92756 -7.72585 -5.74801 -5.74378 -5.73625 -0.89420 -0.88131 -0.79629 -0.75730 -0.73825 -0.68752 -0.67840 -0.61637 -0.57269 -0.56574 -0.55752 -0.48695 -0.47299 -0.46728 -0.43004 -0.41989 -0.41155 -0.39994 -0.38069 -0.37303 -0.36339 -0.35351 -0.34849 -0.32704 -0.30460 -0.29195 -0.27237 -0.23083 -0.22485 -0.21909 -0.21859 -0.09681 -0.06847 -0.06085 -0.02958 -0.02042 0.03547 0.05760 0.10204 0.10239 0.10305 0.12350 0.12794 0.12952 0.13348 0.17034 0.18350 0.19102 0.20592 0.20996 0.21821 0.23181 0.24730 0.25406 0.26315 0.26569 0.27829 0.31050 0.31429 0.31669 0.32305 0.32760 0.33406 0.34219 0.34936 0.36291 0.36596 0.37426 0.38162 0.39139 0.39967 0.40245 0.40655 0.41670 0.42474 0.45251 0.46033 0.46982 0.47523 0.52129 0.53305 0.55111 0.56313 0.58138 0.58581 0.59439 0.60804 0.62648 0.63630 0.64719 0.65612 0.67860 0.69782 0.71490 0.74960 0.78821 0.85254 0.86171 0.88141 0.90831 0.92547 0.94052 0.95239 0.97657 1.01937 1.08083 1.10295 1.11374 1.13382 1.18178 1.20952 1.21812 1.35058 1.40485 1.44225 1.48233 5.08544 5.11255 5.23275 7.51699 22.27312 22.43898 22.47228 22.50871 22.57080 22.60110 22.61571 22.66734 22.71838 22.75705 31.51495 31.53615 191.79665 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 N N C C C C C C C C C C H H H H H H 0.304240 -0.006294 0.057452 0.514185 -0.014585 -0.243721 -0.556750 -0.310673 -0.188995 -0.161774 -0.162622 -0.364117 -0.364757 0.280878 0.256093 0.234074 0.234038 0.245503 0.247825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N C C C C C C C C C C 0.304240 -0.006294 0.057452 0.514185 -0.014585 -0.243721 -0.556750 -0.029794 0.067098 0.072301 0.071416 -0.118614 -0.116932 0.00000 6.43453777e-01 -4.49288370e-01 2.81367399e-05 2.19269323e+02 2.02617265e+00 1.39269320e+02 7.00940187e-04 -4.87148264e-04 5.02464017e+01 -0.0015 0.0017 0.0026 7.2867 10.4541 12.7859 104.2844 136.6734 209.5795 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 104.2710 136.6727 209.5781 213.2845 282.1869 397.4980 408.7897 426.9806 447.5863 473.6085 493.9795 499.5562 579.9474 607.1706 671.4754 699.3514 746.2013 779.1825 785.8588 797.3799 828.3116 929.1918 942.6501 977.3020 990.3206 990.7521 1004.7928 1032.5351 1053.1771 1096.8618 1114.8294 1141.5566 1209.0864 1248.7812 1317.2317 1323.4265 1348.4925 1375.3112 1383.4959 1426.4786 1458.7705 1527.1117 1539.0975 1563.5647 1587.8537 3138.2372 3142.3210 3149.7478 3157.1459 3170.7295 3176.0200 5.2144 4.7198 5.4791 6.6104 4.9825 7.6118 13.2300 4.1929 4.3928 13.5159 3.9761 6.7976 3.4545 8.2202 7.8844 7.8770 4.9779 2.3062 6.9669 1.3015 1.9634 1.3684 1.4080 1.3695 7.1938 1.3806 5.4888 2.7530 2.6400 2.8851 1.4896 1.5131 1.8039 1.7743 2.6298 8.5391 3.7172 2.2744 2.2174 1.9684 3.2668 5.7928 6.4358 6.6290 7.3154 1.0873 1.0881 1.0924 1.0920 1.1000 1.1001 0.0334 0.0519 0.1418 0.1772 0.2338 0.7086 1.3026 0.4504 0.5185 1.7862 0.5716 0.9995 0.6846 1.7855 2.0945 2.2699 1.6331 0.8250 2.5350 0.4876 0.7937 0.6961 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