Gaussian 09 GINC-KIMIK2028 CBGUSER 000090462 EM64L-G09RevD.01 16-Jun-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 189.5580999999999 0 1 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5325.inp" -scrdir="/scratch/" chk=000090462.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 000090462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 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 1 2 3 3 3 4 4 6 6 6 7 9 9 10 10 11 11 12 12 13 12 8 5 8 12 5 7 7 8 9 10 11 14 13 15 13 18 16 17 19 1.7631 1.2272 1.3677 1.386 1.453 1.2496 1.3987 1.3882 1.4627 1.3984 1.4 1.3933 1.0861 1.3967 1.0876 1.3933 1.0861 1.0943 1.0937 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 3 7 7 8 4 4 6 2 2 3 6 6 11 7 7 13 9 9 13 1 1 1 3 3 16 10 10 11 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 12 12 13 13 13 8 12 12 7 4 8 9 9 6 10 10 3 6 6 11 14 14 13 15 15 13 18 18 3 16 17 16 17 17 11 19 19 123.8271 114.6573 121.5152 119.7962 122.0889 116.8131 121.4976 121.6893 122.6095 118.9316 118.4589 125.5184 119.6167 114.865 119.4306 121.3934 119.176 120.7108 120.1711 119.1181 119.8959 120.0623 120.0418 108.2911 109.6757 108.4496 110.4311 110.3446 109.6099 120.0062 119.9651 120.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 5 12 12 5 5 5 8 8 8 7 5 5 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 7 7 15 15 9 9 18 18 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 8 8 8 8 12 12 12 12 12 12 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 4 4 2 6 2 6 1 16 17 1 16 17 3 6 10 4 10 4 10 2 3 2 3 11 14 11 14 13 15 13 15 13 18 13 18 11 19 11 19 10 19 10 19 -0.1747 -179.9767 -179.8182 0.1579 -0.0292 179.9469 89.804 -30.2987 -151.6376 -90.0031 149.8942 28.5552 0.0662 0.0411 179.9909 -0.0453 -179.9953 179.9489 -0.0012 179.928 -0.0497 -0.0662 179.9562 -0.0096 -179.9952 179.9843 -0.0013 -179.9375 0.0409 0.0144 179.9928 0.0072 -179.9961 179.9931 -0.0102 -0.0169 179.9911 -179.9955 0.0125 0.0059 179.9978 -179.9908 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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= 4114 LenP2D= 14400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.83D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00944 0.01439 0.01648 0.01879 0.01934 0.02076 0.02111 0.02121 0.02142 0.02154 0.02164 0.02177 0.02262 0.04302 0.05543 0.07628 0.13791 0.15379 0.16000 0.16004 0.16015 0.16050 0.18677 0.21974 0.22624 0.22954 0.23173 0.24591 0.24998 0.25054 0.25269 0.25789 0.34359 0.34496 0.35076 0.35182 0.35272 0.35287 0.36008 0.38476 0.40780 0.41970 0.42714 0.44950 0.46151 0.46237 0.46723 0.48709 0.50090 0.70227 0.92461 RFO step: Lambda=-9.82855908D-06. 1 2 3 0.00211040 0.00000343 0.00000000 0.00000277 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D42 D43 3.60244 2.38278 2.73106 2.71345 2.71869 2.46174 2.69078 2.70001 2.78230 2.67701 2.68235 2.65803 2.06832 2.65544 2.06715 2.68965 2.06888 2.06982 2.07080 2.06882 2.20673 1.97469 2.10077 2.10860 2.06632 2.08112 2.09062 2.11143 2.14068 2.04380 2.09870 2.11513 2.20546 1.96259 2.08898 2.06759 2.12661 2.08423 2.06462 2.13433 2.10211 2.09240 2.08867 1.94549 1.83843 1.82689 1.91645 1.92716 2.00616 2.10172 2.09226 2.08920 0.01095 -3.08245 3.11482 -0.02279 -0.07813 3.06744 1.58570 -0.44477 -2.67461 -1.51096 2.74176 0.51192 0.01288 -0.02300 3.12180 0.00915 -3.13574 -3.13772 0.00057 -3.12544 0.01193 0.02150 -3.12432 -0.00184 -3.14081 3.13438 -0.00460 3.13977 -0.00321 0.00129 3.14150 0.00125 -3.13997 3.14013 -0.00109 -0.00190 3.13922 3.14114 -0.00093 0.00064 -3.14048 -3.14133 0.00074 0.00002 -0.00012 -0.00007 -0.00087 -0.00005 -0.00188 0.00011 0.00000 0.00083 -0.00026 -0.00006 0.00038 -0.00003 0.00019 0.00003 0.00011 0.00004 0.00009 0.00005 0.00002 -0.00003 0.00002 0.00002 0.00040 0.00031 -0.00016 0.00015 0.00001 -0.00042 0.00035 0.00007 0.00030 -0.00020 -0.00010 -0.00013 0.00020 -0.00007 -0.00007 0.00022 -0.00015 0.00001 -0.00004 0.00004 0.00022 0.00001 -0.00001 -0.00003 0.00001 -0.00019 -0.00003 -0.00005 0.00007 0.00000 -0.00003 -0.00007 0.00006 -0.00004 0.00009 0.00001 -0.00012 0.00013 -0.00002 -0.00015 0.00011 -0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00006 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00071 -0.00012 0.00019 -0.00004 -0.00034 -0.00022 -0.00014 -0.00011 0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00013 0.00003 0.00012 0.00012 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00008 -0.00012 0.00006 0.00000 0.00008 -0.00008 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00011 -0.00025 -0.00031 0.00019 0.00032 0.00009 -0.00003 0.00001 0.00002 0.00022 -0.00001 0.00026 -0.00049 0.00049 -0.00026 0.00049 0.00074 0.00024 0.00028 0.00054 0.00004 0.00013 -0.00015 -0.00014 -0.00016 -0.00017 -0.00007 -0.00008 -0.00036 0.00044 -0.00045 0.00035 0.00004 -0.00001 0.00013 0.00008 0.00005 0.00004 0.00006 0.00005 0.00002 0.00000 0.00007 0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00187 -0.00048 -0.00123 -0.00239 0.00013 -0.00291 -0.00005 -0.00031 0.00233 -0.00077 -0.00038 0.00068 -0.00018 0.00033 0.00001 -0.00013 0.00002 0.00027 0.00012 -0.00003 -0.00050 0.00032 0.00026 0.00105 0.00094 -0.00031 0.00058 -0.00027 -0.00140 0.00140 0.00000 0.00148 -0.00176 0.00027 -0.00048 0.00139 -0.00091 -0.00013 0.00147 -0.00134 0.00008 -0.00030 0.00022 0.00093 0.00126 0.00105 -0.00019 -0.00011 -0.00273 -0.00005 -0.00036 0.00041 0.00013 -0.00165 -0.00123 0.00154 0.00066 0.00343 0.00008 -0.00190 0.00187 -0.00155 -0.00353 0.00024 -0.00183 0.00186 0.00178 -0.00003 0.00005 0.00030 0.00039 0.00145 -0.00148 0.00110 -0.00183 -0.00012 -0.00009 0.00022 0.00025 -0.00032 -0.00012 -0.00040 -0.00020 -0.00012 0.00016 -0.00016 0.00013 0.00015 0.00037 -0.00006 0.00016 0.00011 -0.00011 -0.00018 -0.00039 -0.00116 -0.00060 -0.00104 -0.00243 -0.00021 -0.00313 -0.00018 -0.00041 0.00234 -0.00079 -0.00038 0.00063 -0.00020 0.00030 0.00001 -0.00014 0.00000 0.00024 0.00011 -0.00005 -0.00063 0.00034 0.00037 0.00116 0.00093 -0.00032 0.00060 -0.00028 -0.00141 0.00144 -0.00003 0.00156 -0.00189 0.00032 -0.00048 0.00147 -0.00099 -0.00010 0.00150 -0.00140 0.00008 -0.00031 0.00023 0.00082 0.00101 0.00074 0.00000 0.00021 -0.00264 -0.00008 -0.00034 0.00042 0.00034 -0.00166 -0.00097 0.00105 0.00115 0.00318 0.00057 -0.00116 0.00211 -0.00126 -0.00300 0.00028 -0.00170 0.00170 0.00164 -0.00020 -0.00012 0.00023 0.00030 0.00109 -0.00104 0.00065 -0.00148 -0.00008 -0.00010 0.00035 0.00034 -0.00027 -0.00008 -0.00034 -0.00015 -0.00010 0.00017 -0.00008 0.00019 0.00015 0.00034 -0.00005 0.00014 0.00007 -0.00012 -0.00020 -0.00039 3.60127 2.38218 2.73002 2.71103 2.71849 2.45860 2.69060 2.69960 2.78464 2.67622 2.68197 2.65866 2.06813 2.65574 2.06715 2.68951 2.06888 2.07006 2.07090 2.06877 2.20609 1.97503 2.10114 2.10977 2.06724 2.08080 2.09123 2.11115 2.13927 2.04524 2.09867 2.11669 2.20357 1.96291 2.08850 2.06906 2.12562 2.08413 2.06612 2.13293 2.10220 2.09208 2.08891 1.94632 1.83944 1.82763 1.91645 1.92738 2.00352 2.10164 2.09191 2.08963 0.01129 -3.08410 3.11385 -0.02174 -0.07698 3.07061 1.58627 -0.44593 -2.67250 -1.51222 2.73876 0.51220 0.01118 -0.02129 3.12343 0.00896 -3.13586 -3.13749 0.00088 -3.12435 0.01088 0.02215 -3.12580 -0.00192 -3.14091 3.13473 -0.00426 3.13950 -0.00330 0.00096 3.14135 0.00115 -3.13980 3.14005 -0.00090 -0.00175 3.13955 3.14109 -0.00079 0.00071 -3.14060 -3.14153 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001880 0.000259 0.009051 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.520286e-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 R20 1 2 3 3 3 4 4 6 6 6 7 9 9 10 10 11 11 12 12 13 12 8 5 8 12 5 7 7 8 9 10 11 14 13 15 13 18 16 17 19 1.9063 1.2609 1.4452 1.4359 1.4387 1.3027 1.4239 1.4288 1.4723 1.4166 1.4194 1.4066 1.0945 1.4052 1.0939 1.4233 1.0948 1.0953 1.0958 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0019|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 8 5 3 7 7 8 4 4 6 2 2 3 6 6 11 7 7 13 9 9 13 1 1 1 3 3 16 10 10 11 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 12 12 13 13 13 8 12 12 7 4 8 9 9 6 10 10 3 6 6 11 14 14 13 15 15 13 18 18 3 16 17 16 17 17 11 19 19 126.4362 113.1414 120.3653 120.814 118.3912 119.2395 119.7839 120.9759 122.6521 117.1011 120.2465 121.188 126.3636 112.448 119.6896 118.4644 121.8458 119.4177 118.2939 122.2883 120.4422 119.8856 119.6722 111.4685 105.3343 104.6731 109.8045 110.4183 114.9446 120.4199 119.8775 119.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 5 5 12 12 5 5 5 8 8 8 7 5 5 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 7 7 15 15 9 9 18 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 8 8 8 8 12 12 12 12 12 12 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 4 4 2 6 2 6 1 16 17 1 16 17 3 6 10 4 10 4 10 2 3 2 3 11 14 11 14 13 15 13 15 13 18 13 18 11 19 11 19 10 19 10 0.6274 -176.6113 178.4663 -1.3058 -4.4767 175.7512 90.8538 -25.4834 -153.2439 -86.5716 157.0912 29.3307 0.7381 -1.3175 178.8657 0.5244 -179.6645 -179.7784 0.0328 -179.0746 0.6833 1.2319 -179.0102 -0.1053 -179.9553 179.5866 -0.2634 179.8956 -0.1842 0.0742 179.9945 0.0716 -179.907 179.9164 -0.0622 -0.1087 179.8638 179.9743 -0.0531 0.0364 -179.9362 -179.985 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.5580999999999 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.635824 0.000000 2.613025 2.324526 0.000000 4.395478 4.031844 2.290842 0.000000 3.312691 3.569317 1.367699 1.249604 0.000000 4.618111 2.328059 2.401164 2.444607 2.769048 0.000000 4.961108 3.547085 2.671775 1.398696 2.292357 1.388172 0.000000 3.414151 1.227204 1.386016 2.804646 2.429449 1.462736 2.428681 0.000000 5.723992 2.806510 3.703930 3.724404 4.166282 1.398399 2.431249 2.498832 0.000000 6.293154 4.719269 4.071222 2.410617 3.550802 2.395698 1.400032 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0.01275 0.00576 -0.00161 -0.02047 -0.07704 0.08925 -0.02754 -0.05141 -0.09033 -0.03366 0.04295 -0.03067 -0.02852 -0.00072 -0.04521 -0.00354 -0.00392 1 Cl 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 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 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 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0.93759 0.70451 0.89414 0.94721 0.55214 1.13246 0.85922 0.97182 0.84611 1.31447 1.06409 1.02408 0.43425 0.21783 0.36171 1.15926 0.83083 0.84027 0.68540 0.98836 0.94434 1.14136 0.11267 0.04356 0.42845 1.15987 0.82997 0.90969 0.76763 0.88268 1.16096 0.85765 -0.02311 0.26422 0.25132 1.16010 0.82980 0.92825 0.78050 1.05565 0.92793 0.84352 0.10099 0.12439 0.24091 1.17425 0.81377 0.75663 0.43550 0.92033 0.93763 0.80003 0.00515 -0.16645 0.22340 1.17427 0.81380 0.76723 0.35408 0.92014 0.90593 0.80778 -0.03749 0.03346 0.22054 1.17436 0.81395 0.79220 0.12825 0.92360 0.86560 0.77184 0.07106 0.04331 0.16238 1.17435 0.81400 0.75629 0.54453 0.91893 0.96689 0.74243 0.02045 0.17233 0.20310 1.17437 0.81402 0.75846 0.52839 0.91777 0.96370 0.74283 0.03216 0.16013 0.21177 1.17439 0.81409 0.75979 0.52129 0.94192 0.93905 0.74131 0.06777 0.03327 0.22804 1.17428 0.81416 0.73808 0.78463 0.76877 1.04319 0.83714 0.08804 0.28282 0.08500 1.17440 0.81412 0.76001 0.51073 0.95158 0.92535 0.74422 0.13427 -0.04238 0.23014 0.51224 0.20423 0.51386 0.21957 0.50710 0.18638 0.50551 0.18610 0.51832 0.23327 0.51819 0.23461 3.3014 0.2630 -1.2721 3.5478 -68.6244 -89.9496 -81.2099 1.8154 7.2991 0.0935 11.3036 -10.0216 -1.2819 1.8154 7.2991 0.0935 125.1174 2.8313 -22.9784 54.0708 -2.1358 -24.8003 15.8708 -2.0049 -4.1405 -0.3088 -2613.8150 -737.6192 -200.2484 15.0512 179.9342 22.2432 -1.6563 68.0869 -1.7482 -552.0935 -503.9578 -152.0131 -0.9279 29.7529 1.4101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.5580999999999 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.685907 0.000000 2.776935 2.350929 0.000000 4.591877 4.174312 2.361364 0.000000 3.506717 3.702555 1.445214 1.302696 0.000000 4.721935 2.441125 2.417453 2.502844 2.863452 0.000000 5.109082 3.691964 2.719754 1.423899 2.371680 1.428784 0.000000 3.551297 1.260911 1.435897 2.917491 2.572053 1.472330 2.502853 0.000000 5.822560 2.955850 3.744406 3.782984 4.277051 1.416613 2.461506 2.514258 0.000000 6.440570 4.903118 4.138105 2.425656 3.629197 2.469698 1.419441 3.808060 2.847464 0.000000 7.003124 4.358563 4.855042 4.246062 5.066200 2.441120 2.823067 3.796645 1.406570 2.454733 0.000000 1.906327 2.822262 1.438671 3.606569 2.406795 3.766847 4.151154 2.494019 4.991946 5.566267 6.201198 0.000000 7.268229 5.161953 5.012082 3.717015 4.806714 2.829364 2.439010 4.301461 2.456196 1.405196 1.423302 6.440721 0.000000 5.916857 2.651149 4.116914 4.662030 4.938109 2.163957 3.444087 2.712706 1.094509 3.941741 2.191114 5.161328 3.459788 0.000000 6.950261 5.833836 4.728954 2.604459 3.905826 3.448475 2.164105 4.665899 3.940922 1.093886 3.460738 6.104327 2.193938 5.034955 0.000000 2.436824 3.835859 2.082604 3.744615 2.451364 4.486290 4.591736 3.373186 5.800012 5.961809 6.918421 1.095300 6.986592 6.076334 6.338263 0.000000 2.427591 2.465463 2.090597 4.410539 3.311351 4.049721 4.721135 2.618681 5.086264 6.132364 6.400746 1.095818 6.843465 5.040647 6.786659 1.847401 0.000000 7.893715 5.044426 5.846565 5.340606 6.144062 3.434249 3.917834 4.681684 2.170628 3.441461 1.094805 7.144754 2.183382 2.529655 4.364352 7.912464 7.252316 0.000000 8.304840 6.238644 6.075356 4.593228 5.764827 3.924081 3.433334 5.396219 3.443119 2.169278 2.183683 7.508603 1.094771 4.362383 2.535004 8.017097 7.932470 2.507728 0.000000 1.5872354 0.4326917 0.3695149 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= 145 145 145 145 145 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= 4465 NPrTT= 22868 LenC2= 4103 LenP2D= 14278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.41D-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= 144 144 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1006.90981153793 -1006.19071038547 0.719101152461 -1006.63095402462 -0.440243639157 -1007.02461405995 -0.393660035330 -1007.12003926495 -0.095425204995 -1007.14310501072 -0.023065745771 -1007.14929809310 -0.006193082386 -1007.14994186484 -0.000643771735 -1007.14997901813 -0.000037153285 -1007.14998313551 -0.000004117381 -1007.15006699782 -0.000083862312 -1007.15006689796 0.000000099861 -1007.15006713778 -0.000000239827 -1007.15006725441 -0.000000116628 -1007.15006729419 -0.000000039773 -1007.15006729606 -0.000000001877 -1007.15006729615 -0.000000000083 -1007.15006729615 0.000000000000 -1007.15006729616 -0.000000000019 -1007.15006730 19 1.004464958018e+03 -4.051816056559e+03 1.198862506156e+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= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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. 1.29888526e+00 1.03467262e-01 -5.00469835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.026983759 0.003142001 0.041588042 -0.032483822 0.051528185 -0.005148862 -0.012003679 0.014794738 -0.014548388 0.047641255 -0.026741841 0.005978617 -0.065330963 -0.033129643 -0.008006748 -0.014361721 0.005861665 -0.001254252 0.023252896 -0.008555674 0.003056628 0.033704470 -0.001151215 0.004790248 0.003322769 0.011484606 0.000075492 0.013896706 -0.016047813 0.001665104 0.003099714 0.013958866 0.000132920 0.014905542 0.000028228 -0.029909185 0.004817378 -0.014245395 0.000592596 -0.006665559 0.003662832 -0.000716981 -0.002673616 -0.005705849 -0.000170852 0.002995843 -0.004937599 0.001034081 0.003556399 0.004195505 -0.000219408 0.004018942 0.004520581 0.000426007 0.005291205 -0.002662179 0.000634941 0.065330963 0.018559653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1007.17383631511 -1007.17406706496 -0.000230749857 -1007.17405770727 0.000009357690 -1007.17407010372 -0.000012396445 -1007.17411348882 -0.000043385106 -1007.17411271483 0.000000773997 -1007.17411373289 -0.000001018061 -1007.17411376898 -0.000000036090 -1007.17411384982 -0.000000080848 -1007.17411385235 -0.000000002526 -1007.17411385249 -0.000000000137 -1007.17411385251 -0.000000000028 -1007.17411385252 -0.000000000001 -1007.17411385 13 1.003385009154e+03 -4.010884999840e+03 1.179151695676e+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= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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. 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0.08285 -0.01780 -0.04843 -0.06934 0.02876 0.06203 -0.03192 -0.02377 -0.01294 -0.04716 -0.00021 -0.00469 1 Cl 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 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 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 0.74384 1.22402 0.97417 1.01224 1.08617 0.92230 1.79880 1.80318 1.78508 0.22820 0.22754 0.22922 0.86661 0.92618 0.69273 0.91808 0.97067 0.62391 1.13254 0.85914 0.97688 0.86200 1.28310 1.05966 1.02681 0.42244 0.24252 0.37056 1.15941 0.83077 0.84401 0.71870 0.97528 0.92229 1.11878 0.10345 0.08056 0.43212 1.16000 0.82991 0.91344 0.80376 0.86907 1.13878 0.83840 -0.01385 0.27564 0.26749 1.16046 0.82950 0.95121 0.84488 1.01047 0.86822 0.83371 0.11239 0.13575 0.25522 1.17431 0.81383 0.75385 0.46770 0.91034 0.91911 0.79501 -0.01663 -0.20982 0.22782 1.17437 0.81384 0.76585 0.41244 0.90471 0.88258 0.79838 -0.04282 0.01950 0.21906 1.17450 0.81396 0.79140 0.19519 0.90589 0.83935 0.75654 0.06122 0.03467 0.16906 1.17439 0.81401 0.75671 0.56222 0.91178 0.95942 0.73658 0.02645 0.16424 0.20684 1.17440 0.81404 0.75887 0.54429 0.90467 0.96117 0.74103 0.03750 0.14380 0.21358 1.17443 0.81413 0.75939 0.53884 0.93324 0.92691 0.73749 0.07135 0.03404 0.22899 1.17442 0.81416 0.74163 0.78630 0.77353 1.03626 0.77277 0.08404 0.25467 0.11491 1.17444 0.81415 0.75997 0.52901 0.94589 0.91341 0.73821 0.13267 -0.04167 0.23147 0.50839 0.21222 0.50916 0.22168 0.50600 0.19777 0.50268 0.19244 0.51372 0.24183 0.51376 0.24162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N N C C C C C C C C H H H H H H -0.032962 -0.235650 -0.185376 -0.082638 -0.001804 0.164467 0.052078 0.258220 -0.312654 -0.293354 -0.218818 -0.552695 -0.197552 0.279383 0.269164 0.296227 0.304883 0.244457 0.244623 0.00000 1.76797842e+00 3.65181537e-02 -5.05117033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4938 0.0928 -1.2839 4.6745 -71.0794 -89.2434 -82.6432 2.4636 8.2831 0.0550 9.9093 -8.2547 -1.6545 2.4636 8.2831 0.0550 144.5093 -0.3401 -22.5892 56.2430 -5.7014 -26.1202 19.2871 -2.5343 -2.4700 -0.2141 -2730.6523 -773.7569 -232.9034 37.6372 211.4093 39.6604 -5.9074 80.5517 -6.0766 -570.1369 -531.1680 -164.8846 -2.3818 33.8022 6.3190 0 -1007.1741139 7.613E-9 5.279E-4 7.367287,-6.137175,-1.2301121,1.8316133,6.1582976,0.0408581 C01 [X(C8H6Cl1N3O1)] 1.7679784 0.0365182 -0.505117 @ -0.000055830 0.000010708 0.000010677 0.000247047 -0.000040469 -0.000085429 0.000490594 0.000483920 -0.000057528 -0.002198741 0.000714383 -0.000169047 0.001924214 -0.000379139 0.000134768 0.001064959 -0.000108238 0.000062039 0.000511188 -0.000232846 -0.000015931 -0.001733541 -0.000409577 0.000110224 -0.000783938 0.000106921 -0.000135438 -0.000386347 -0.000109887 -0.000053292 0.000300354 -0.000113628 0.000017857 0.000224083 0.000024723 0.000537994 0.000194177 0.000082676 0.000025211 0.000133948 0.000000079 0.000020711 0.000178271 0.000002409 0.000014768 -0.000048249 0.000036723 -0.000213573 -0.000074340 -0.000058413 -0.000171482 0.000002871 0.000053893 -0.000001291 0.000009279 -0.000064238 -0.000031239 189.5580999999999 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000090462 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.5580999999999 0 1 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5744.inp" -scrdir="/scratch/" chk=000090462-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 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| 0.002239 0.000543 0.034912 0.010209 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.789025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.1741803889 150 348 150 50 50 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 0 189.5580999999999 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.685907 0.000000 2.776935 2.350928 0.000000 4.591877 4.174311 2.361363 0.000000 3.506717 3.702555 1.445213 1.302696 0.000000 4.721936 2.441125 2.417454 2.502845 2.863453 0.000000 5.109082 3.691963 2.719754 1.423899 2.371680 1.428784 0.000000 3.551297 1.260911 1.435897 2.917491 2.572053 1.472330 2.502852 0.000000 5.822560 2.955849 3.744406 3.782984 4.277051 1.416612 2.461506 2.514258 0.000000 6.440570 4.903118 4.138105 2.425656 3.629197 2.469697 1.419441 3.808060 2.847464 0.000000 7.003125 4.358563 4.855042 4.246062 5.066201 2.441120 2.823067 3.796645 1.406570 2.454733 0.000000 1.906327 2.822262 1.438671 3.606568 2.406795 3.766848 4.151154 2.494019 4.991946 5.566267 6.201198 0.000000 7.268229 5.161953 5.012082 3.717015 4.806714 2.829364 2.439010 4.301461 2.456197 1.405196 1.423302 6.440721 0.000000 5.916857 2.651150 4.116914 4.662030 4.938109 2.163956 3.444086 2.712706 1.094508 3.941740 2.191113 5.161328 3.459788 0.000000 6.950261 5.833835 4.728954 2.604459 3.905826 3.448476 2.164105 4.665898 3.940922 1.093887 3.460738 6.104326 2.193938 5.034954 0.000000 2.436824 3.835859 2.082603 3.744614 2.451363 4.486291 4.591735 3.373186 5.800012 5.961809 6.918421 1.095300 6.986592 6.076334 6.338262 0.000000 2.427591 2.465463 2.090598 4.410539 3.311351 4.049722 4.721135 2.618682 5.086264 6.132364 6.400746 1.095818 6.843465 5.040647 6.786659 1.847401 0.000000 7.893715 5.044426 5.846565 5.340607 6.144062 3.434248 3.917834 4.681684 2.170629 3.441460 1.094805 7.144754 2.183382 2.529655 4.364352 7.912464 7.252317 0.000000 8.304839 6.238644 6.075355 4.593228 5.764827 3.924080 3.433333 5.396218 3.443119 2.169278 2.183683 7.508602 1.094770 4.362382 2.535004 8.017096 7.932470 2.507728 0.000000 C8H6ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.5580999999999 AuxInfo=1/0/N:11,13,9,10,12,6,7,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19ClO1NN2N2C3C3C3C3C3C3CC3HHHHHH/rB:;;;s3s4;;s4s6;s2s3s6;s6;s7;s9;s1s3;s10s11;s9;s10;s12;s12;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.5872354 0.4326917 0.3695149 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= 4103 LenP2D= 14278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.41D-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= 144 144 144 144 144 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1006.93763623586 -1006.14794116942 0.789695066437 -1006.55326751389 -0.405326344469 -1007.00121688854 -0.447949374650 -1007.14402759816 -0.142810709618 -1007.16184412685 -0.017816528688 -1007.17302958852 -0.011185461677 -1007.17402637356 -0.000996785040 -1007.17407382589 -0.000047452323 -1007.17407889145 -0.000005065563 -1007.17405837184 0.000020519607 -1007.17405766248 0.000000709362 -1007.17405859050 -0.000000928023 -1007.17405866616 -0.000000075658 -1007.17405872724 -0.000000061079 -1007.17405872859 -0.000000001351 -1007.17405872868 -0.000000000094 -1007.17405872870 -0.000000000018 -1007.17405872873 -0.000000000023 -1007.17405873 19 1.003385227334e+03 -4.010885557647e+03 1.179152091196e+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= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860762. 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= 8.33D-15 1.67D-09 XBig12= 5.35D+02 1.62D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.33D-15 1.67D-09 XBig12= 2.07D+02 2.98D+00. 57 vectors produced by pass 2 Test12= 8.33D-15 1.67D-09 XBig12= 1.06D+00 1.35D-01. 57 vectors produced by pass 3 Test12= 8.33D-15 1.67D-09 XBig12= 9.13D-04 3.34D-03. 52 vectors produced by pass 4 Test12= 8.33D-15 1.67D-09 XBig12= 3.73D-07 5.02D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.67D-09 XBig12= 3.82D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.67D-09 XBig12= 7.36D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.608 -0.558 118.147 8.412 -0.057 63.869 376.518 -11.512 294.167 30.067 -3.109 111.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.600S 2017-06-16T19:46:00.000+02:00 -100.69152 -18.77281 -14.11261 -14.10290 -14.07187 -10.04068 -10.00186 -9.98340 -9.96226 -9.94947 -9.94859 -9.94731 -9.94694 -9.17011 -6.99615 -6.98237 -6.98178 -1.02050 -0.97762 -0.88686 -0.82523 -0.76476 -0.74796 -0.72880 -0.66732 -0.65319 -0.60725 -0.58250 -0.54687 -0.51278 -0.47588 -0.45893 -0.45084 -0.43799 -0.42017 -0.41436 -0.39266 -0.39155 -0.37274 -0.36487 -0.35243 -0.35168 -0.32048 -0.28967 -0.26845 -0.26737 -0.25687 -0.25257 -0.24622 -0.22869 -0.13017 -0.10998 -0.05348 -0.04212 -0.00323 0.03817 0.07997 0.08725 0.08907 0.10748 0.11057 0.11915 0.13288 0.13702 0.15620 0.17868 0.18227 0.19726 0.20902 0.22340 0.22951 0.24174 0.24720 0.26791 0.26882 0.28381 0.28925 0.30346 0.30443 0.32140 0.33081 0.34054 0.35730 0.35901 0.36194 0.37550 0.38400 0.40003 0.41213 0.42432 0.43651 0.44522 0.46249 0.46890 0.49710 0.49984 0.53100 0.56361 0.57238 0.57836 0.58760 0.60331 0.63432 0.64228 0.64652 0.67388 0.68703 0.71511 0.72509 0.74231 0.78571 0.80689 0.82158 0.83684 0.88450 0.91414 0.92438 0.94551 0.95163 0.96121 0.99800 1.09107 1.10148 1.11399 1.13761 1.16496 1.17510 1.25473 1.29363 1.38839 1.43438 1.44104 1.67259 5.89479 5.90625 5.91843 8.64658 22.22791 22.46314 22.48756 22.53685 22.55944 22.63930 22.64494 22.73661 31.34312 31.43345 31.52253 41.52941 217.51744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N N C C C C C C C C H H H H H H -0.032992 -0.235648 -0.185352 -0.082626 -0.001811 0.164531 0.052063 0.258204 -0.312655 -0.293359 -0.218813 -0.552688 -0.197569 0.279376 0.269164 0.296230 0.304865 0.244449 0.244630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N N C C C C C C C C -0.032992 -0.235648 -0.185352 -0.082626 -0.001811 0.164531 0.052063 0.258204 -0.033278 -0.024195 0.025636 0.048408 0.047061 0.00000 1.79700219e+00 7.80085936e-02 -3.83831498e-01 1.85607904e+02 -5.57871236e-01 1.18146694e+02 8.41203710e+00 -5.66401017e-02 6.38688573e+01 -10.9466 -8.1698 -0.0024 -0.0011 0.0012 5.6334 49.1905 58.9738 117.6647 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 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