Gaussian 09 GINC-KIMIK2069 CBGUSER 000035635 EM64L-G09RevD.01 5-May-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 217.05529999999993 0 1 AuxInfo=1/0/N:9,7,8,11,12,10,1,2,6,5,4,3/E:(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31900.inp" -scrdir="/scratch/" chk=000035635.chk nprocshared=4 mem=3GB #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 000035635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 11 12 8 10 10 12 10 11 11 12 8 9 13 14 15 16 17 18 19 1.7078 1.7079 1.8153 1.7895 1.3389 1.3429 1.3388 1.3429 1.343 1.3426 1.5246 1.5217 1.0969 1.0968 1.0953 1.0952 1.0948 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 8 8 8 9 9 13 3 3 3 7 7 15 7 7 7 17 17 18 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 12 11 12 9 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 4 5 5 5 6 6 4 6 6 101.4438 113.0259 113.0301 113.3687 111.1028 110.3729 110.403 108.7115 108.7024 107.4493 110.5162 109.0344 109.4073 110.2247 109.3259 108.2938 111.0097 110.2459 111.0117 108.0651 108.3276 108.0741 116.341 116.3477 127.3113 116.6887 116.6851 126.626 116.6881 116.6737 126.6381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 12 12 10 10 11 11 10 10 12 12 11 11 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 15 16 4 5 3 5 2 6 3 4 1 6 1 5 2 4 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 -179.9953 58.7016 -59.5661 -150.0821 29.9945 -179.9185 -0.0049 179.8346 0.0054 179.9271 0.0135 -179.813 -0.0244 179.8135 0.0249 -179.8436 -0.0144 179.8409 -59.564 59.363 -59.4869 61.1082 -179.9648 59.16 179.7552 -61.3178 60.2169 179.9336 -60.3372 -61.4306 58.2861 178.0153 -178.1041 -58.3874 61.3418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 4851 NPrTT= 23275 LenC2= 4186 LenP2D= 13320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.47D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00434 0.00479 0.01519 0.02356 0.02430 0.02450 0.02473 0.02521 0.03822 0.04944 0.04992 0.05154 0.05555 0.05632 0.05839 0.07996 0.10463 0.12025 0.13532 0.15931 0.15990 0.16022 0.16279 0.21463 0.21909 0.23348 0.24997 0.25000 0.25000 0.25053 0.25226 0.25374 0.27299 0.29627 0.30419 0.32307 0.34004 0.34088 0.34172 0.34234 0.34265 0.34293 0.34334 0.34952 0.51507 0.51771 0.53554 0.56312 0.57227 0.61518 RFO step: Lambda=-1.82933372D-06. 1 2 3 0.00241672 0.00000335 0.00000000 0.00000248 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.40453 3.39856 3.60413 3.37680 2.59957 2.54264 2.59987 2.54909 2.56227 2.57282 2.90520 2.92168 2.09164 2.09146 2.08124 2.08141 2.08904 2.08689 2.08900 1.76508 1.99784 1.99451 1.97029 1.93097 1.91853 1.91820 1.91358 1.91344 1.86808 1.89462 1.87103 1.86922 1.96283 1.96319 1.89837 1.94159 1.93049 1.94124 1.88235 1.88360 1.88220 2.02211 2.09403 2.16705 2.03448 2.02875 2.21996 2.03976 2.02670 2.21673 -3.14142 1.01731 -1.01760 3.13690 -0.00409 -3.14099 -0.00003 3.13974 0.00013 3.14119 0.00025 3.14032 -0.00063 -3.14024 0.00071 -3.14006 -0.00043 3.13921 -1.07669 1.07397 -1.02805 1.03924 -3.09330 1.02369 3.09098 -1.04156 1.04895 3.14055 -1.05145 -1.06990 1.02170 3.11289 -3.11589 -1.02429 1.06690 -0.00034 -0.00042 -0.00005 -0.00015 -0.00006 -0.00028 -0.00030 0.00003 -0.00009 0.00031 -0.00004 0.00009 0.00001 0.00009 0.00008 0.00005 0.00005 0.00003 0.00006 -0.00036 0.00013 0.00014 0.00001 -0.00005 0.00003 0.00009 0.00001 -0.00004 -0.00003 -0.00001 -0.00006 0.00003 0.00007 -0.00002 -0.00003 0.00005 -0.00008 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00004 0.00006 0.00006 -0.00012 0.00015 -0.00004 -0.00011 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00006 -0.00006 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00008 0.00005 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00005 -0.00007 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00007 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00007 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00005 0.00003 0.00003 -0.00006 0.00004 0.00001 -0.00004 -0.00029 -0.00027 -0.00028 0.00015 -0.00036 -0.00035 0.00018 -0.00022 0.00007 0.00022 -0.00033 0.00004 0.00027 0.00017 -0.00006 0.00016 -0.00013 -0.00012 -0.00014 -0.00015 -0.00010 -0.00012 -0.00014 -0.00008 -0.00010 -0.00012 0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00003 -0.00147 -0.00174 -0.00067 -0.00046 -0.00027 -0.00044 -0.00071 0.00013 -0.00014 0.00061 -0.00024 0.00024 -0.00002 0.00022 0.00019 0.00011 0.00008 0.00001 0.00011 -0.00132 0.00055 0.00063 0.00038 -0.00009 0.00032 0.00088 -0.00025 -0.00056 -0.00030 0.00015 -0.00052 0.00046 0.00035 -0.00021 -0.00023 0.00036 -0.00056 0.00033 -0.00010 -0.00005 0.00001 0.00021 0.00011 -0.00032 0.00031 0.00034 -0.00065 0.00068 -0.00009 -0.00059 0.00028 0.00008 0.00038 0.00100 -0.00086 -0.00028 0.00168 0.00265 -0.00259 0.00175 -0.00028 0.00104 -0.00053 -0.00175 -0.00019 -0.00332 0.00190 -0.00206 -0.00240 -0.00259 -0.00222 -0.00256 -0.00276 -0.00188 -0.00222 -0.00241 -0.00083 -0.00109 -0.00123 -0.00100 -0.00126 -0.00140 -0.00016 -0.00042 -0.00056 -0.00152 -0.00181 -0.00068 -0.00051 -0.00027 -0.00046 -0.00074 0.00014 -0.00015 0.00064 -0.00031 0.00023 -0.00004 0.00019 0.00018 0.00008 0.00006 -0.00001 0.00008 -0.00130 0.00060 0.00069 0.00042 -0.00006 0.00035 0.00085 -0.00027 -0.00059 -0.00029 0.00020 -0.00055 0.00047 0.00032 -0.00024 -0.00021 0.00037 -0.00056 0.00032 -0.00011 -0.00005 0.00001 0.00028 0.00010 -0.00038 0.00034 0.00037 -0.00071 0.00072 -0.00008 -0.00064 -0.00001 -0.00018 0.00009 0.00115 -0.00122 -0.00063 0.00185 0.00243 -0.00252 0.00197 -0.00060 0.00108 -0.00026 -0.00158 -0.00024 -0.00315 0.00176 -0.00217 -0.00253 -0.00275 -0.00233 -0.00268 -0.00290 -0.00196 -0.00232 -0.00253 -0.00081 -0.00107 -0.00123 -0.00103 -0.00129 -0.00144 -0.00017 -0.00044 -0.00059 3.40301 3.39675 3.60345 3.37629 2.59930 2.54218 2.59913 2.54923 2.56212 2.57346 2.90489 2.92191 2.09160 2.09165 2.08141 2.08149 2.08910 2.08688 2.08909 1.76378 1.99844 1.99520 1.97071 1.93091 1.91888 1.91905 1.91331 1.91285 1.86779 1.89482 1.87049 1.86969 1.96315 1.96295 1.89816 1.94196 1.92993 1.94157 1.88225 1.88356 1.88221 2.02238 2.09413 2.16667 2.03481 2.02912 2.21925 2.04048 2.02661 2.21609 -3.14143 1.01712 -1.01750 3.13805 -0.00531 3.14156 0.00182 -3.14101 -0.00239 -3.14002 -0.00035 3.14140 -0.00089 3.14137 0.00047 3.13998 0.00133 3.13704 -1.07922 1.07122 -1.03037 1.03655 -3.09619 1.02173 3.08866 -1.04409 1.04814 3.13948 -1.05267 -1.07093 1.02041 3.11145 -3.11607 -1.02473 1.06631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000104 0.006916 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.266092e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 11 12 8 10 10 12 10 11 11 12 8 9 13 14 15 16 17 18 19 1.8016 1.7984 1.9072 1.7869 1.3756 1.3455 1.3758 1.3489 1.3559 1.3615 1.5374 1.5461 1.1068 1.1068 1.1013 1.1014 1.1055 1.1043 1.1055 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 10 10 11 8 8 8 9 9 13 3 3 3 7 7 15 7 7 7 17 17 18 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 12 11 12 9 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 4 5 5 5 6 6 4 6 6 101.1316 114.4679 114.277 112.8892 110.6362 109.9239 109.905 109.6402 109.6318 107.0331 108.554 107.2024 107.0983 112.4619 112.4826 108.7687 111.2449 110.609 111.2251 107.8509 107.9225 107.8424 115.8582 119.9792 124.1626 116.5668 116.2391 127.1941 116.8696 116.1211 127.0092 -DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 10 10 10 8 8 12 12 10 10 11 11 10 10 12 12 11 11 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 15 16 4 5 3 5 2 6 3 4 1 6 1 5 2 4 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 -179.9903 58.2874 -58.3041 179.731 -0.2345 180.0344 -0.0017 -180.106 0.0076 -180.0232 0.0143 179.927 -0.0361 180.0773 0.0405 180.0881 -0.0249 179.8637 -61.6897 61.5337 -58.9028 59.5438 -177.2328 58.6533 177.0999 -59.6768 60.1004 179.9404 -60.2434 -61.3008 58.5392 178.3555 -178.5276 -58.6876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.05529999999993 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6.474082 7.733177 2.548148 3.109838 2.644184 3.191027 0.000000 8.198887 10.253637 4.998185 7.573969 6.340354 8.742800 2.193606 3.499475 1.104334 6.333727 7.636011 8.617531 2.520286 2.521054 3.839643 3.839598 1.786081 0.000000 6.846811 9.445583 4.564718 6.851189 5.269711 7.666241 2.202256 2.801940 1.105453 5.532178 6.476348 7.731219 3.109781 2.546554 3.194210 2.644053 1.787798 1.785967 0.000000 0.8466138 0.3136249 0.2298535 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= 149 149 149 149 149 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= 4851 NPrTT= 23275 LenC2= 4154 LenP2D= 13118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.67D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1714.18376816455 -1714.16489259166 0.018875572890 -1714.43853125769 -0.273638666028 -1714.44013826132 -0.001607003629 -1714.45991152055 -0.019773259236 -1714.46043331851 -0.000521797962 -1714.46055857203 -0.000125253518 -1714.46057907851 -0.000020506481 -1714.46068690884 -0.000107830323 -1714.46068678003 0.000000128809 -1714.46068700057 -0.000000220542 -1714.46068720108 -0.000000200512 -1714.46068725522 -0.000000054137 -1714.46068725587 -0.000000000650 -1714.46068725593 -0.000000000062 -1714.46068725594 -0.000000000010 -1714.46068726 16 1.710043383936e+03 -5.947121063483e+03 1.576350842419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22859535e+00 3.06025563e-01 -1.79722329e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004009016 0.043063272 0.000137812 0.034471479 -0.023585260 -0.007008259 0.009395891 -0.030452241 0.007585864 0.011621970 -0.012805039 -0.000202336 0.002291592 0.020570086 -0.001424737 0.010698643 0.007233336 -0.002518532 -0.000501827 -0.006465146 0.001237963 -0.013940141 0.022102942 -0.002953296 -0.002652648 0.003084395 -0.001584452 -0.038425394 -0.015942826 0.005487611 -0.003960574 -0.012843445 -0.000729239 -0.012309978 0.002693076 0.004950160 0.000055640 -0.006931085 -0.001588840 0.000339229 -0.002746936 0.006537743 0.002436743 0.000882063 -0.004831725 0.002800146 0.004172825 0.001228793 0.000261635 0.002229659 -0.006913798 -0.006471822 -0.000981591 0.000077359 -0.000119598 0.006721914 0.002511908 0.043063272 0.012442481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1714.47846461498 -1714.47886017897 -0.000395563990 -1714.47886013809 0.000000040878 -1714.47886193392 -0.000001795825 -1714.47907284049 -0.000210906571 -1714.47907267323 0.000000167256 -1714.47907272437 -0.000000051142 -1714.47907314132 -0.000000416947 -1714.47907316687 -0.000000025548 -1714.47907316726 -0.000000000394 -1714.47907316735 -0.000000000085 -1714.47907316735 -0.000000000005 -1714.47907316735 0.000000000003 -1714.47907317 13 1.709122473698e+03 -5.903068344232e+03 1.554935582070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 -100.733798 -100.731847 -88.131939 -14.058447 -14.058378 -14.057015 -10.064221 -10.062876 -10.045413 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0.754010 0.789869 0.845126 0.855356 0.874369 0.924778 0.940903 0.989837 1.032194 1.033800 1.068848 1.079122 1.103079 1.111190 1.119968 1.187937 1.294836 1.328628 1.349285 1.403893 5.088560 5.105355 5.228993 5.841501 5.854673 5.862347 5.871966 5.875270 5.882800 7.409529 8.756877 8.858678 22.360038 22.376186 22.388197 22.488516 22.585791 22.629558 31.427557 31.457713 31.480918 191.671942 217.650006 217.772205 137.016755 137.016761 121.095896 22.044981 22.044690 22.044826 15.956667 15.956788 15.956097 15.957051 15.958518 15.957687 21.398168 21.398170 18.392337 20.478400 20.478337 20.497009 20.499095 20.497025 20.499198 17.452148 17.461807 17.471330 1.821290 2.157295 2.112353 2.785993 2.852639 1.838685 1.677463 1.725581 2.346717 2.047761 1.630808 1.430218 2.030390 1.193247 0.909316 1.881807 2.087868 1.158555 1.117155 1.569367 1.844128 1.405553 1.923553 1.211358 1.724435 1.069081 2.366533 2.425807 2.336846 2.261440 2.082699 2.097201 1.908357 2.015173 1.988919 3.059849 2.334803 2.721750 2.655520 2.374146 1.017114 1.161402 1.261481 1.230765 1.084846 2.258264 1.423070 0.901422 2.135777 1.658182 1.305920 1.367495 1.165034 1.485501 1.682501 1.452476 1.125475 1.419148 1.331944 1.437275 1.165148 1.622091 1.989605 1.430167 2.088467 2.284041 1.617590 3.247597 1.981068 2.618662 2.932314 3.566798 3.594476 2.618762 2.120690 2.203416 2.511958 2.274752 2.812768 2.270562 2.575042 2.488084 3.014381 2.257781 3.147998 3.003905 2.607903 3.033565 2.709414 2.471076 2.503999 2.569998 2.744503 2.872891 2.632823 2.667132 3.128150 2.878052 2.493082 3.294618 2.604556 2.645305 2.581672 3.519732 3.459012 2.594242 3.896288 2.738083 4.087093 4.203581 13.838901 13.877942 13.885010 16.516633 16.515200 16.515206 16.577218 16.519567 16.577456 29.795430 34.833652 34.904439 57.393910 57.400825 57.401342 57.411099 57.397978 57.374646 80.075167 80.070255 80.069595 495.267571 561.887233 562.021667 1.709122473698D+03 PT570.200S Fri May 5 12:29:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C H H H H H H H 0.099419 0.103484 0.342856 0.122793 0.110332 0.125356 -0.352457 -0.654084 -0.672071 -0.307994 -0.283473 -0.294821 0.222560 0.221741 0.269762 0.287373 0.213897 0.229390 0.215939 0.00000 -14.05701 -10.06422 -10.06288 -10.04541 -9.94971 -9.92276 -9.90389 -9.21274 -9.21078 -7.73324 -7.03888 -7.03696 -7.02533 -7.02345 -7.02337 -7.02142 -5.75626 -5.75034 -5.74376 -1.00258 -0.89348 -0.88839 -0.79779 -0.79570 -0.76976 -0.71926 -0.64837 -0.63031 -0.59665 -0.56040 -0.54528 -0.47962 -0.46052 -0.44194 -0.42494 -0.41985 -0.39831 -0.37663 -0.37072 -0.35524 -0.35456 -0.34155 -0.32530 -0.31263 -0.31248 -0.29824 -0.29223 -0.29115 -0.28476 -0.25954 -0.25672 -0.24297 -0.11617 -0.11435 -0.05600 -0.02953 -0.01205 0.01511 0.01706 0.08156 0.09391 0.10866 0.13834 0.14612 0.15688 0.15826 0.15879 0.16539 0.17482 0.19755 0.19880 0.20975 0.21699 0.24049 0.25574 0.25718 0.27967 0.28220 0.29453 0.30106 0.30769 0.31436 0.32183 0.34378 0.35480 0.35493 0.37129 0.37899 0.42502 0.43361 0.44663 0.49492 0.52413 0.52565 0.53863 0.54256 0.56074 0.56423 0.58752 0.58956 0.62924 0.65483 0.67751 0.68781 0.69471 0.69881 0.70483 0.71921 0.72623 0.75401 0.78987 0.84513 0.85536 0.87437 0.92478 0.94090 0.98984 1.03219 1.03380 1.06885 1.07912 1.10308 1.11119 1.11997 1.18794 1.29484 1.32863 1.34929 1.40389 5.08856 5.10535 5.22899 5.84150 5.85467 5.86235 5.87197 5.87527 5.88280 7.40953 8.75688 8.85868 22.36004 22.37619 22.38820 22.48852 22.58579 22.62956 31.42756 31.45771 31.48092 191.67194 217.65001 217.77220 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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|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 -100.73380 -100.73185 -88.13194 -14.05845 -14.05838 -14.05701 -10.06422 -10.06288 -10.04541 -9.94971 -9.92276 -9.90389 -9.21274 -9.21078 -7.73324 -7.03888 -7.03696 -7.02533 -7.02345 -7.02337 -7.02142 -5.75626 -5.75034 -5.74376 -1.00258 -0.89348 -0.88839 -0.79779 -0.79570 -0.76976 -0.71926 -0.64837 -0.63031 -0.59665 -0.56040 -0.54528 -0.47962 -0.46052 -0.44194 -0.42494 -0.41985 -0.39831 -0.37663 -0.37072 -0.35524 -0.35456 -0.34155 -0.32530 -0.31263 -0.31248 -0.29824 -0.29223 -0.29115 -0.28476 -0.25954 -0.25672 -0.24297 -0.11617 -0.11435 -0.05600 -0.02953 -0.01205 0.01511 0.01706 0.08156 0.09391 0.10866 0.13834 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74387 1.22397 0.97525 1.00929 1.10318 0.90270 1.80434 1.78178 1.80075 0.22670 0.22872 0.22763 0.94919 0.65815 0.89574 0.94944 0.54582 0.93153 0.74387 1.22396 0.97524 1.00934 1.10367 0.90299 1.78815 1.79768 1.80102 0.22810 0.22727 0.22758 0.74088 0.86352 0.89954 0.65477 0.82827 0.93453 0.74109 1.22726 0.97879 1.00659 1.09586 0.84856 1.78867 1.79758 1.80816 0.21177 0.21066 0.20926 0.58222 0.69347 0.82427 0.25420 0.54702 0.84786 1.15975 0.83030 0.89174 0.72083 0.90527 1.14438 0.88270 -0.18506 0.27218 0.27573 1.15974 0.83030 0.88861 0.72014 1.07632 0.97506 0.88647 0.10857 -0.02804 0.28532 1.15978 0.83029 0.89460 0.71390 1.09915 0.94584 0.88303 0.15599 -0.07799 0.26817 1.17428 0.81430 0.72208 0.62149 0.83289 0.89328 0.93446 0.04158 0.13758 0.17581 1.17439 0.81414 0.72757 0.76578 0.83043 0.83062 0.96219 0.07850 0.12295 0.30769 1.17425 0.81438 0.72507 0.68709 0.89383 0.88569 0.92290 0.18526 0.16533 0.21444 1.17447 0.81418 0.78383 0.49709 0.90147 0.86468 0.77274 0.04624 0.17446 0.23853 1.17443 0.81424 0.77760 0.49419 0.89288 0.84107 0.79079 0.24140 0.01462 0.20989 1.17443 0.81426 0.77694 0.49170 0.86078 0.87233 0.79265 0.09136 0.17314 0.21393 0.51183 0.26790 0.51187 0.26794 0.50793 0.20974 0.50793 0.20992 0.50986 0.27424 0.50995 0.26147 0.50987 0.27422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C H H H H H H H 0.041964 0.049648 0.326697 0.102188 0.097503 0.127242 -0.347752 -0.614258 -0.668249 -0.267693 -0.251105 -0.261517 0.220272 0.220194 0.282326 0.282144 0.215902 0.228581 0.215914 0.00000 -1.71891126e+00 1.79745978e-01 -8.73843625e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3690 0.4569 -0.2221 4.3985 -87.5809 -98.8270 -90.2927 -1.0749 0.4707 1.4323 4.6526 -6.5935 1.9408 -1.0749 0.4707 1.4323 -123.0765 15.5000 10.7378 -21.0759 -10.0774 3.1154 -15.7680 3.2352 2.8065 0.5318 -4085.1331 -1386.5564 -158.1619 -13.8590 -57.1139 26.2271 108.5334 -67.6228 109.3408 -939.7732 -721.9889 -258.3863 38.3413 -26.0039 2.6248 0 -1714.4790732 4.73E-9 1.899E-4 3.4591034,-4.9020731,1.4429697,-0.7991395,0.3499235,1.0648494 C01 [X(C6H7Cl2N3S1)] -1.7189113 0.179746 -0.0873844 @ -0.000022894 -0.000327436 0.000080394 -0.000323908 0.000261415 -0.000104321 0.000080049 -0.000055482 -0.000031493 0.000151087 0.000341826 -0.000140848 0.000092886 -0.000420005 0.000076140 -0.000106383 0.000281665 -0.000102182 0.000236170 -0.000059539 -0.000000700 -0.000038837 -0.000013988 0.000013961 0.000011007 0.000054879 0.000014946 -0.000252391 0.000242847 0.000003634 0.000125192 0.000459031 -0.000139042 0.000149056 -0.000822205 0.000340428 -0.000046699 -0.000009426 0.000000372 -0.000104805 -0.000062254 0.000053316 0.000097034 0.000007491 -0.000057455 -0.000009194 0.000067067 0.000005098 -0.000013514 0.000044621 -0.000037266 -0.000008695 -0.000045703 -0.000007574 -0.000015162 0.000055193 0.000032592 217.05529999999993 AuxInfo=1/0/N:9,7,8,11,12,10,1,2,6,5,4,3/E:(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000035635 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7Cl2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.05529999999993 0 1 AuxInfo=1/0/N:9,7,8,11,12,10,1,2,6,5,4,3/E:(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12016.inp" -scrdir="/scratch/" chk=000035635-Freq.chk nprocshared=8 mem=31GB #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 000035635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000814 0.000189 0.015575 0.003924 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.799030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.5311952119 158 352 158 57 57 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 0 217.05529999999993 AuxInfo=1/0/N:9,7,8,11,12,10,1,2,6,5,4,3/E:(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.373914 0.000000 5.431009 5.365541 0.000000 4.506002 2.689256 2.688807 0.000000 2.690566 4.505245 2.746416 2.431195 0.000000 2.691508 2.691477 4.525996 2.422682 2.422675 0.000000 6.690758 8.096525 2.804810 5.408946 4.454521 6.774064 0.000000 5.195428 6.800100 1.907223 4.154271 2.922724 5.274753 1.537365 0.000000 7.094620 9.335378 4.222121 6.680534 5.288071 7.703382 1.546088 2.535602 0.000000 3.951115 3.949851 1.786925 1.375631 1.375794 2.739771 4.221881 2.854215 5.389496 0.000000 1.801602 3.922722 3.960482 2.704421 1.348920 1.355895 5.798374 4.263215 6.564622 2.288765 0.000000 3.928253 1.798440 3.921801 1.345505 2.706860 1.361480 6.508774 5.126129 7.654375 2.288228 2.264530 0.000000 7.237614 8.236980 2.960752 5.575382 4.907406 7.121084 1.106850 2.179068 2.183088 4.506521 6.238904 6.739315 0.000000 7.240753 8.230977 2.958066 5.571174 4.908407 7.119294 1.106753 2.178755 2.182908 4.504691 6.239275 6.735666 1.779800 0.000000 4.758194 6.834294 2.468379 4.299900 2.756561 5.101419 2.206868 1.101344 2.828046 2.981175 4.007443 5.117709 2.549285 3.112304 0.000000 4.762543 6.828313 2.466963 4.295885 2.758843 5.099570 2.207192 1.101434 2.827146 2.979729 4.008333 5.114024 3.112859 2.550135 1.790730 0.000000 6.841075 9.449798 4.566075 6.853720 5.267026 7.666247 2.202523 2.801105 1.105475 5.532561 6.474083 7.733177 2.548149 3.109840 2.644184 3.191027 0.000000 8.198887 10.253637 4.998184 7.573969 6.340354 8.742800 2.193606 3.499475 1.104334 6.333727 7.636011 8.617531 2.520287 2.521055 3.839643 3.839598 1.786081 0.000000 6.846812 9.445583 4.564718 6.851190 5.269712 7.666242 2.202256 2.801940 1.105452 5.532179 6.476348 7.731219 3.109781 2.546554 3.194210 2.644053 1.787797 1.785967 0.000000 C6H7Cl2N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.05529999999993 AuxInfo=1/0/N:9,7,8,11,12,10,1,2,6,5,4,3/E:(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.8466138 0.3136249 0.2298535 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= 4851 NPrTT= 23275 LenC2= 4154 LenP2D= 13118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.67D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1714.20915910814 -1714.15410515144 0.055053956707 -1714.45061439459 -0.296509243158 -1714.45050615614 0.000108238449 -1714.47787174118 -0.027365585032 -1714.47866422154 -0.000792480365 -1714.47883991320 -0.000175691655 -1714.47887902788 -0.000039114685 -1714.47888027501 -0.000001247129 -1714.47902037070 -0.000140095688 -1714.47902053624 -0.000000165541 -1714.47902023398 0.000000302259 -1714.47902063506 -0.000000401079 -1714.47902063792 -0.000000002861 -1714.47902063827 -0.000000000349 -1714.47902063831 -0.000000000043 -1714.47902063832 -0.000000000004 -1714.47902063833 -0.000000000008 -1714.47902064 18 1.709122592971e+03 -5.903068435418e+03 1.554935626597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001349. IVT= 95948 IEndB= 95948 NGot= 4160749568 MDV= 4081757980 LenX= 4081757980 LenY= 4081732575 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= 12561 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911332. 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= 12561 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= 9.59D-15 1.67D-09 XBig12= 3.90D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.59D-15 1.67D-09 XBig12= 1.53D+02 2.55D+00. 57 vectors produced by pass 2 Test12= 9.59D-15 1.67D-09 XBig12= 1.83D+00 2.17D-01. 57 vectors produced by pass 3 Test12= 9.59D-15 1.67D-09 XBig12= 3.32D-03 8.25D-03. 43 vectors produced by pass 4 Test12= 9.59D-15 1.67D-09 XBig12= 9.81D-07 1.32D-04. 14 vectors produced by pass 5 Test12= 9.59D-15 1.67D-09 XBig12= 9.54D-11 1.36D-06. 2 vectors produced by pass 6 Test12= 9.59D-15 1.67D-09 XBig12= 3.88D-14 5.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.137 -2.829 140.480 0.095 0.021 59.265 335.671 6.431 292.668 0.347 0.103 92.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT426.400S Fri May 5 12:30:50 2017 -100.73380 -100.73184 -88.13195 -14.05844 -14.05838 -14.05701 -10.06422 -10.06287 -10.04541 -9.94971 -9.92275 -9.90388 -9.21274 -9.21077 -7.73325 -7.03888 -7.03696 -7.02533 -7.02346 -7.02336 -7.02142 -5.75626 -5.75035 -5.74377 -1.00258 -0.89348 -0.88839 -0.79779 -0.79570 -0.76976 -0.71925 -0.64837 -0.63031 -0.59665 -0.56040 -0.54528 -0.47962 -0.46051 -0.44193 -0.42494 -0.41985 -0.39830 -0.37663 -0.37072 -0.35523 -0.35456 -0.34155 -0.32530 -0.31263 -0.31249 -0.29824 -0.29223 -0.29115 -0.28476 -0.25954 -0.25672 -0.24298 -0.11617 -0.11435 -0.05600 -0.02953 -0.01205 0.01511 0.01707 0.08156 0.09391 0.10866 0.13835 0.14615 0.15687 0.15832 0.15880 0.16540 0.17482 0.19755 0.19882 0.20986 0.21699 0.24050 0.25574 0.25719 0.27968 0.28220 0.29453 0.30106 0.30770 0.31436 0.32178 0.34378 0.35480 0.35492 0.37129 0.37903 0.42503 0.43363 0.44667 0.49492 0.52413 0.52564 0.53865 0.54257 0.56073 0.56423 0.58753 0.58952 0.62921 0.65481 0.67752 0.68779 0.69470 0.69882 0.70485 0.71916 0.72625 0.75398 0.78987 0.84518 0.85535 0.87436 0.92477 0.94093 0.98983 1.03220 1.03376 1.06885 1.07912 1.10308 1.11117 1.11997 1.18794 1.29495 1.32864 1.34928 1.40390 5.08852 5.10532 5.22899 5.84147 5.85463 5.86232 5.87196 5.87526 5.88279 7.40951 8.75686 8.85866 22.36004 22.37619 22.38820 22.48853 22.58580 22.62958 31.42756 31.45771 31.48092 191.67193 217.65000 217.77220 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 Cl S N N N C C C C C C H H H H H H H 0.041977 0.049632 0.326707 0.102111 0.097451 0.127176 -0.347558 -0.614328 -0.668245 -0.267636 -0.251090 -0.261408 0.220228 0.220150 0.282335 0.282147 0.215886 0.228571 0.215895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S N N N C C C C C C 0.041977 0.049632 0.326707 0.102111 0.097451 0.127176 0.092820 -0.049846 -0.007892 -0.267636 -0.251090 -0.261408 0.00000 -1.72419539e+00 1.47149558e-01 1.84210106e-03 1.93137122e+02 -2.82862035e+00 1.40479859e+02 9.52277395e-02 2.12682881e-02 5.92651818e+01 -27.5860 -3.2872 -0.0017 -0.0004 0.0029 2.0602 21.4223 31.9434 62.3893 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 -10.9496 30.8052 62.3803 104.5420 133.8557 152.9048 167.8930 181.0145 185.0610 224.4218 248.8383 331.1704 375.0346 427.4141 445.3124 486.4068 616.1843 622.0690 685.4856 744.4700 781.5531 782.8735 784.4503 853.5277 880.0394 902.3267 1046.4159 1061.1151 1105.7710 1149.2869 1183.3617 1215.4631 1220.7043 1235.3082 1261.5154 1286.7638 1336.0144 1382.6342 1389.0528 1437.2619 1443.4507 1474.4201 1477.3190 1485.4618 2982.4670 2992.2747 3041.7206 3044.6276 3081.1748 3085.8562 3125.3823 2.3455 2.4876 5.0516 3.3137 14.8154 13.7425 11.0004 9.5318 7.7704 1.0924 5.6990 4.1884 21.5252 17.4583 15.7857 11.7057 12.2524 12.3148 5.5881 1.0820 14.0147 13.5344 12.7002 1.1878 13.2608 1.9047 2.9733 1.1873 2.2141 10.8104 11.0923 1.3912 8.7724 5.4049 1.4664 1.1000 1.4406 11.0801 1.2079 1.6982 2.4375 1.0509 1.0417 1.0825 1.0354 1.0598 1.1021 1.0573 1.1015 1.0994 1.1088 0.0002 0.0014 0.0116 0.0213 0.1564 0.1893 0.1827 0.1840 0.1568 0.0324 0.2079 0.2706 1.7838 1.8791 1.8443 1.6317 2.7409 2.8077 1.5471 0.3533 5.0437 4.8873 4.6046 0.5098 6.0510 0.9137 1.9182 0.7876 1.5951 8.4130 9.1518 1.2109 7.7017 4.8595 1.3749 1.0731 1.5150 12.4798 1.3731 2.0668 2.9923 1.3460 1.3396 1.4074 5.4262 5.5907 6.0080 5.7743 6.1613 6.1683 6.3811 0.0750 0.0021 0.2834 1.2372 0.1093 0.0006 0.0299 1.1831 0.2666 0.0189 3.9867 1.0936 2.8393 5.9336 1.8467 4.0815 0.1434 0.0024 9.2719 10.3623 148.8504 160.2466 2.7988 0.5021 8.6648 16.8405 4.2248 1.2368 23.0533 87.5031 254.5956 0.0160 123.5612 19.1458 0.2203 0.1952 10.7180 577.7726 3.7351 465.4046 491.9252 3.3403 14.8799 14.9148 30.8206 18.6746 4.2527 7.5604 46.2586 40.4252 16.9849 17 17 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.25 -0.29 0.01 -0.25 -0.29 0.04 0.12 0.12 -0.04 -0.12 0.12 0.00 0.28 0.44 0.00 0.00 0.11 0.00 -0.29 0.44 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.07 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