Gaussian 09 GINC-KIMIK2032 CBGUSER 000046398 EM64L-G09RevD.01 14-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 193.60969999999992 0 1 AuxInfo=1/0/N:12,11,8,7,10,5,6,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s3s5;s5;s6;s2s3s4;s1s7;s8s10;s2;s7;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7185.inp" -scrdir="/scratch/" chk=000046398.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 000046398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 0 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 (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 2 3 3 4 4 5 5 6 7 7 8 8 10 11 12 12 12 10 9 12 6 9 5 9 6 7 8 10 13 11 14 11 15 16 17 18 1.7242 1.744 1.8129 1.3655 1.3624 1.374 1.3149 1.387 1.4022 1.3894 1.4024 1.0856 1.3992 1.0827 1.4003 1.0884 1.0935 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 5 4 4 6 3 3 5 5 5 10 6 6 11 2 2 3 1 1 7 8 8 10 2 2 2 16 16 17 2 3 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 12 12 12 12 9 9 6 7 7 5 8 8 10 13 13 11 14 14 3 4 4 7 11 11 10 15 15 16 17 18 17 18 18 100.7983 103.5894 103.3091 109.6651 131.4349 118.9 107.7801 127.4763 124.7436 118.022 120.5283 121.4497 115.6389 122.328 122.0331 121.6936 122.6501 115.6563 119.317 119.4333 121.2497 121.4459 118.3967 120.1575 110.5892 109.0846 110.5937 108.4726 109.5753 108.4689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 9 9 6 6 9 9 5 5 4 4 7 7 4 4 6 6 3 3 5 5 5 5 13 13 6 6 14 14 1 1 7 7 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 12 12 12 6 6 9 9 5 5 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 3 4 16 17 18 5 8 2 4 6 7 2 3 3 8 3 8 10 13 10 13 11 14 11 14 1 11 1 11 10 15 10 15 8 15 8 15 0.0654 179.9986 -60.7949 179.9876 60.7719 -0.0039 179.9921 179.9496 0.0119 0.011 -179.9893 -179.9514 -0.0144 -0.0044 179.9994 179.9959 -0.0004 -179.9949 0.0127 0.0048 -179.9876 -179.9952 0.0048 0.0003 -179.9997 -179.9685 -0.0095 0.0239 179.9829 -0.0049 179.9952 179.9951 -0.0048 179.9687 -0.0314 0.0097 -179.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3832 LenP2D= 12936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01111 0.02023 0.02058 0.02070 0.02071 0.02092 0.02109 0.02127 0.02165 0.02202 0.02207 0.02443 0.09852 0.10437 0.12419 0.15675 0.16000 0.16000 0.16002 0.16165 0.18273 0.22274 0.23092 0.24219 0.24689 0.25003 0.25025 0.25529 0.27899 0.30574 0.33853 0.34347 0.34413 0.34800 0.35070 0.35239 0.35617 0.36078 0.41487 0.41961 0.45256 0.46089 0.46226 0.47599 0.50826 0.53053 0.62908 RFO step: Lambda=-7.27066367D-06. 1 2 3 0.00112745 0.00000114 0.00000000 0.00000062 0.00000026 0.00000026 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 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 3.45211 3.37573 3.56982 2.68864 2.71856 2.68820 2.49874 2.69174 2.66422 2.64017 2.66091 2.06300 2.67788 2.06469 2.67881 2.06545 2.07550 2.07928 2.07550 1.75231 1.79386 1.82692 1.91267 2.27451 2.09601 1.87910 2.24165 2.16243 2.02532 2.12366 2.13421 2.02657 2.14058 2.11604 2.06726 2.20371 2.01222 2.06563 2.05712 2.16043 2.09561 2.09770 2.08987 1.91966 1.82818 1.91967 1.93044 1.93289 1.93044 0.00002 -3.14143 -1.06672 3.14159 1.06671 0.00006 -3.14155 -3.14159 -0.00012 -0.00008 3.14154 3.14158 0.00012 0.00000 -3.14156 3.14158 0.00001 3.14158 -0.00002 0.00001 -3.14159 -3.14159 0.00001 -0.00003 3.14158 3.14158 -0.00001 0.00000 3.14159 0.00002 -3.14159 -3.14158 -0.00001 3.14158 0.00001 0.00000 -3.14158 -0.00059 -0.00040 -0.00016 -0.00109 0.00110 -0.00049 -0.00050 -0.00004 0.00005 0.00027 0.00007 0.00003 -0.00011 0.00000 0.00010 0.00006 0.00003 0.00004 0.00003 0.00010 -0.00010 0.00018 0.00000 -0.00001 0.00001 0.00024 -0.00019 -0.00005 0.00009 -0.00005 -0.00004 -0.00002 -0.00003 0.00005 0.00004 0.00028 -0.00032 -0.00001 0.00014 -0.00014 0.00011 -0.00016 0.00005 0.00001 0.00009 0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00062 -0.00119 0.00115 -0.00088 0.00224 -0.00062 -0.00194 -0.00154 0.00019 -0.00002 -0.00004 -0.00029 0.00019 -0.00018 -0.00062 -0.00028 -0.00032 -0.00059 -0.00033 -0.00078 -0.00095 0.00081 -0.00036 -0.00013 0.00049 0.00099 -0.00095 -0.00004 -0.00050 0.00025 0.00025 0.00001 -0.00021 0.00019 -0.00120 0.00170 -0.00050 -0.00045 0.00017 0.00028 -0.00023 -0.00042 0.00065 -0.00066 -0.00012 -0.00066 0.00037 0.00063 0.00037 -0.00010 0.00002 0.00002 -0.00002 -0.00006 0.00005 0.00004 0.00002 -0.00008 -0.00004 -0.00003 -0.00003 0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00225 -0.00081 -0.00116 -0.00206 0.00194 -0.00086 -0.00003 0.00037 -0.00009 0.00065 0.00014 0.00021 -0.00039 0.00005 0.00042 0.00032 0.00021 0.00048 0.00021 0.00119 0.00035 0.00069 -0.00018 0.00027 -0.00009 0.00037 -0.00016 -0.00020 0.00052 -0.00033 -0.00019 -0.00009 -0.00013 0.00022 0.00059 0.00063 -0.00122 0.00016 0.00053 -0.00069 0.00055 -0.00072 0.00017 0.00012 0.00076 0.00011 -0.00026 -0.00041 -0.00026 0.00020 -0.00030 0.00024 0.00006 -0.00012 -0.00020 -0.00015 -0.00007 0.00038 0.00023 0.00016 0.00011 -0.00038 0.00000 -0.00006 0.00006 0.00000 0.00003 0.00005 -0.00005 -0.00003 -0.00001 -0.00004 0.00005 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00006 -0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00164 -0.00200 -0.00001 -0.00294 0.00417 -0.00147 -0.00197 -0.00116 0.00011 0.00062 0.00011 -0.00008 -0.00020 -0.00013 -0.00021 0.00004 -0.00011 -0.00011 -0.00011 0.00041 -0.00060 0.00151 -0.00054 0.00015 0.00039 0.00136 -0.00111 -0.00025 0.00002 -0.00008 0.00006 -0.00008 -0.00034 0.00041 -0.00061 0.00234 -0.00172 -0.00029 0.00069 -0.00041 0.00032 -0.00114 0.00082 -0.00054 0.00064 -0.00054 0.00011 0.00022 0.00011 0.00011 -0.00028 0.00026 0.00004 -0.00018 -0.00015 -0.00011 -0.00005 0.00030 0.00019 0.00013 0.00007 -0.00030 -0.00001 -0.00005 0.00004 0.00000 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00003 3.45047 3.37373 3.56981 2.68570 2.72273 2.68673 2.49677 2.69057 2.66433 2.64079 2.66102 2.06292 2.67768 2.06456 2.67860 2.06548 2.07539 2.07917 2.07539 1.75271 1.79326 1.82843 1.91213 2.27465 2.09640 1.88046 2.24054 2.16218 2.02533 2.12358 2.13427 2.02649 2.14024 2.11646 2.06664 2.20605 2.01049 2.06534 2.05782 2.16003 2.09593 2.09657 2.09069 1.91912 1.82883 1.91912 1.93055 1.93311 1.93055 0.00012 3.14147 -1.06646 -3.14156 1.06653 -0.00009 3.14152 3.14155 0.00018 0.00011 -3.14152 -3.14153 -0.00018 -0.00001 3.14157 -3.14157 0.00000 -3.14158 0.00002 -0.00002 3.14158 3.14158 -0.00001 0.00002 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -0.00002 3.14159 3.14158 0.00000 -3.14158 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001095 0.000214 0.004005 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.019356e-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 2 3 3 4 4 5 5 6 7 7 8 8 10 11 12 12 12 10 9 12 6 9 5 9 6 7 8 10 13 11 14 11 15 16 17 18 1.8268 1.7864 1.8891 1.4228 1.4386 1.4225 1.3223 1.4244 1.4098 1.3971 1.4081 1.0917 1.4171 1.0926 1.4176 1.093 1.0983 1.1003 1.0983 -DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 9 6 5 4 4 6 3 3 5 5 5 10 6 6 11 2 2 3 1 1 7 8 8 10 2 2 2 16 16 17 2 3 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 12 12 12 12 9 9 6 7 7 5 8 8 10 13 13 11 14 14 3 4 4 7 11 11 10 15 15 16 17 18 17 18 18 100.3997 102.7808 104.6751 109.5879 130.3196 120.0925 107.6646 128.4372 123.8981 116.0422 121.6767 122.2811 116.1136 122.6459 121.2404 118.4451 126.2633 115.2916 118.3517 117.8645 123.7838 120.0697 120.1895 119.7408 109.9886 104.7472 109.9888 110.6061 110.7463 110.6061 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 12 12 9 9 9 9 9 6 6 9 9 5 5 4 4 7 7 4 4 6 6 3 3 5 5 5 5 13 13 6 6 14 14 1 1 7 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 9 9 12 12 12 6 6 9 9 5 5 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 3 4 16 17 18 5 8 2 4 6 7 2 3 3 8 3 8 10 13 10 13 11 14 11 14 1 11 1 11 10 15 10 15 8 15 8 0.001 180.0092 -61.1184 -180.0003 61.1178 0.0036 180.0022 180.0003 -0.0069 -0.0044 -180.003 -180.0008 0.0071 0.0003 180.0016 -180.0009 0.0004 -180.0007 -0.0013 0.0007 180.0002 180.0002 0.0007 -0.0014 -180.0009 -180.0005 -0.0008 0.0001 -180.0003 0.0013 180.0001 180.0008 -0.0003 -180.0005 0.0006 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.60969999999992 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N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97435 1.00989 1.08787 0.92470 1.78436 1.80210 1.80250 0.22819 0.22694 0.22759 0.69642 0.92013 0.91765 0.55147 0.91802 0.96521 0.74105 1.22734 0.97781 1.00695 1.09793 0.80310 1.78927 1.79614 1.81115 0.21189 0.21041 0.20860 0.58909 0.68257 0.86621 0.27120 0.44672 0.90013 1.13228 0.85931 0.95375 0.87155 1.07003 1.15512 1.24436 0.18430 0.25625 0.44825 1.15972 0.83030 0.88619 0.74632 0.90693 1.13456 0.90673 -0.13032 0.25907 0.28237 1.17423 0.81392 0.76652 0.33180 0.92377 0.89345 0.83674 -0.07890 0.10268 0.22331 1.17426 0.81382 0.77365 0.25840 0.76038 0.97536 0.87919 -0.07475 -0.01276 0.20461 1.17431 0.81405 0.74800 0.54507 0.90113 0.95256 0.78548 0.00718 0.15310 0.21542 1.17430 0.81412 0.74897 0.53855 0.91171 0.94853 0.78781 0.01859 0.17010 0.23621 1.17434 0.81395 0.79094 0.47034 0.93186 0.78176 0.86465 -0.03320 0.20728 0.22753 1.17435 0.81400 0.75090 0.61137 0.80946 0.94781 0.84434 -0.05707 0.00846 0.25883 1.17434 0.81410 0.75161 0.50309 0.93138 0.91602 0.78647 0.07629 -0.00715 0.23324 1.17416 0.81436 0.72407 0.82133 0.94272 0.82968 0.97346 0.20986 0.12066 0.25829 0.51214 0.20893 0.51501 0.22394 0.51429 0.22898 0.50816 0.20910 0.50657 0.23101 0.50817 0.20907 -2.2246 3.5848 -0.0006 4.2190 -75.6365 -82.1481 -85.2690 -5.0562 0.0014 -0.0001 5.3814 -1.1302 -4.2511 -5.0562 0.0014 -0.0001 -84.3173 39.7130 -0.0059 18.0629 38.3745 -0.0083 -2.1395 8.1934 0.0029 0.0042 -3656.4563 -538.3313 -98.6680 -58.9792 0.0552 1.2846 0.0088 0.0792 0.0038 -737.6318 -693.1699 -117.0488 -0.0039 0.0121 -6.7770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:12,11,8,7,10,5,6,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s3s5;s5;s6;s2s3s4;s1s7;s8s10;s2;s7;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.007875 0.000000 5.971228 2.776468 0.000000 5.353666 2.780972 2.333098 0.000000 4.079274 3.928902 2.298503 1.422536 0.000000 4.568771 3.941190 1.422766 2.326191 1.424406 0.000000 2.786199 5.274852 3.633503 2.570343 1.409846 2.455688 0.000000 4.118482 5.255779 2.539218 3.665305 2.490113 1.397118 2.911119 0.000000 6.246405 1.786359 1.438599 1.322278 2.173724 2.235937 3.559395 3.611958 0.000000 1.826778 6.287689 4.145543 3.770268 2.390299 2.742434 1.408095 2.455730 4.505929 0.000000 2.786979 6.310055 3.760051 4.216861 2.816706 2.388071 2.492406 1.417073 4.557316 1.417564 0.000000 8.801581 1.889068 2.874449 4.125051 4.865763 4.295170 6.275248 5.316613 2.824530 6.985862 6.616994 0.000000 2.939499 5.687376 4.488158 2.907738 2.189961 3.456517 1.091695 4.002795 4.116750 2.194652 3.484234 6.927940 0.000000 4.979559 5.648817 2.877560 4.512740 3.486135 2.189198 4.003706 1.092587 4.189706 3.453592 2.192671 5.334457 5.095382 0.000000 2.891314 7.332520 4.694501 5.309352 3.909090 3.391393 3.466169 2.181839 5.603590 2.177460 1.092986 7.498359 4.367061 2.533364 0.000000 8.630118 2.488637 2.763417 4.295309 4.848765 4.125241 6.226746 5.012632 3.015460 6.817155 6.340194 1.098308 6.952212 4.936278 7.164114 0.000000 9.864779 2.416084 3.967831 5.009866 5.879925 5.385145 7.288107 6.415948 3.763858 8.056446 7.716175 1.100305 7.878175 6.405970 8.597779 1.807644 0.000000 8.630081 2.488640 2.763424 4.295235 4.848720 4.125237 6.226694 5.012644 3.015457 6.817125 6.340192 1.098309 6.952142 4.936316 7.164121 1.807530 1.807644 0.000000 2.6429144 0.3037103 0.2728911 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= 139 140 140 140 140 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3816 LenP2D= 12811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.91D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1295.54982611191 -1295.53178519906 0.018040912851 -1295.72281774611 -0.191032547044 -1295.70964091964 0.013176826467 -1295.77629249047 -0.066651570829 -1295.78001590592 -0.003723415457 -1295.78024656701 -0.000230661089 -1295.78028144097 -0.000034873957 -1295.78028639465 -0.000004953679 -1295.78026626882 0.000020125829 -1295.78026630570 -0.000000036879 -1295.78026626337 0.000000042327 -1295.78026648886 -0.000000225491 -1295.78026650017 -0.000000011303 -1295.78026650065 -0.000000000484 -1295.78026650070 -0.000000000049 -1295.78026650071 -0.000000000010 -1295.78026650 17 1.292450475473e+03 -4.694961234080e+03 1.288872202253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75233062e-01 1.41038641e+00 -2.44903317e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.042189004 -0.011581697 0.000002361 -0.014426955 -0.024821966 -0.000001695 -0.026920720 0.040152461 -0.000018488 -0.012826176 -0.026020964 -0.000038813 0.037387576 -0.010788454 0.000015245 0.028032513 0.031170366 0.000002877 0.003428990 -0.009279812 0.000008228 -0.003723786 -0.000269756 0.000000890 -0.021528314 -0.032817770 0.000059025 -0.035976557 -0.001353539 -0.000036223 0.006893973 0.017794625 0.000016573 -0.005885409 0.022861890 0.000010632 0.001602332 -0.005015304 0.000003228 -0.000912730 0.006666475 -0.000002938 0.004411586 0.001372340 0.000000991 0.001223429 0.003328047 0.003035894 -0.004203550 -0.004730315 0.000006790 0.001234794 0.003333373 -0.003064577 0.042189004 0.015656391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1295.79720600348 -1295.79722920861 -0.000023205120 -1295.79722295626 0.000006252343 -1295.79723276495 -0.000009808686 -1295.79723321546 -0.000000450509 -1295.79723325276 -0.000000037307 -1295.79723325996 -0.000000007195 -1295.79723326027 -0.000000000312 -1295.79723326032 -0.000000000046 -1295.79723326031 0.000000000004 -1295.79723326 10 1.291444481475e+03 -4.656139237611e+03 1.270173435751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.707380 -88.129221 -18.853160 -14.022560 -10.027406 -9.984986 -9.978991 -9.963112 -9.944222 -9.940799 -9.935318 -9.933969 -9.186362 -7.730100 -7.012238 -6.998308 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97462 1.01033 1.08841 0.92992 1.78302 1.80185 1.80261 0.22885 0.22733 0.22790 0.67221 0.91236 0.91538 0.58971 0.94162 0.98358 0.74108 1.22729 0.97854 1.00669 1.10006 0.82877 1.78841 1.79493 1.81118 0.21219 0.21092 0.20884 0.57466 0.66164 0.86321 0.30161 0.47443 0.91527 1.13245 0.85918 0.95923 0.90869 1.03868 1.11528 1.24683 0.22530 0.28423 0.46668 1.15981 0.83025 0.88948 0.77025 0.89001 1.12096 0.90042 -0.11218 0.27117 0.29008 1.17434 0.81399 0.76459 0.37624 0.90324 0.87233 0.82765 -0.07132 0.05776 0.23238 1.17437 0.81390 0.77070 0.30277 0.74561 0.95602 0.86016 -0.06002 -0.03025 0.21059 1.17433 0.81407 0.74949 0.55615 0.89426 0.95288 0.78211 0.02990 0.14715 0.21601 1.17434 0.81415 0.74926 0.55076 0.90053 0.94509 0.78469 0.01919 0.15824 0.24035 1.17453 0.81396 0.79130 0.50065 0.91114 0.75134 0.84050 -0.02851 0.17727 0.23370 1.17450 0.81400 0.74960 0.64240 0.76279 0.93351 0.83462 -0.03836 -0.04358 0.25693 1.17438 0.81413 0.75276 0.52121 0.92466 0.90768 0.78080 0.08479 0.00114 0.23602 1.17428 0.81435 0.72691 0.82177 0.92953 0.79205 0.97092 0.20504 0.12831 0.25637 0.50724 0.20926 0.51007 0.23202 0.51044 0.22939 0.50566 0.21070 0.50500 0.24234 0.50566 0.21070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O N C C C C C C C C H H H H H H -0.057563 0.300272 -0.236563 -0.010251 0.048799 0.256147 -0.316360 -0.336601 -0.165895 -0.086411 -0.197568 -0.819524 0.283504 0.257904 0.260172 0.283641 0.252656 0.283640 0.00000 -9.81487890e-01 1.38551217e+00 -1.10625126e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4947 3.5216 -0.0003 4.3157 -76.7501 -81.5428 -86.0096 -4.4293 0.0009 -0.0005 4.6841 -0.1087 -4.5754 -4.4293 0.0009 -0.0005 -98.1205 42.9056 0.0054 17.9996 41.0411 -0.0043 -2.5960 9.1305 0.0020 0.0005 -3849.4495 -561.2407 -100.1125 -57.2085 -0.0228 -1.3165 0.0086 -0.0462 0.0112 -766.3930 -727.2455 -121.8864 -0.0002 -0.0176 -8.3714 0 -1295.7972333 7.006E-9 4.679E-4 3.482481,-0.0807791,-3.4017019,-3.2930409,0.0006848,-0.0003949 C01 [X(C8H6Cl1N1O1S1)] -0.9814879 1.3855122 -0.0001106 @ -0.000581223 0.000115943 0.000000065 0.000366595 0.000335330 0.000001093 0.001531932 0.001107041 0.000008980 0.000238284 0.000881142 0.000011200 -0.000343956 -0.000276609 -0.000003329 -0.001351632 -0.000382613 -0.000002972 -0.000060864 0.000070815 0.000000771 0.000326351 0.000322317 0.000001219 -0.000657089 -0.001749699 -0.000016074 0.000844509 -0.000193435 -0.000000239 -0.000257767 -0.000127560 -0.000001603 0.000062441 -0.000280471 0.000000193 0.000001109 -0.000030056 -0.000000143 -0.000037662 -0.000012682 0.000000157 -0.000025948 0.000112597 0.000000423 -0.000004408 0.000026815 0.000020212 -0.000046299 0.000054616 0.000000098 -0.000004372 0.000026510 -0.000020050 193.60969999999992 AuxInfo=1/0/N:12,11,8,7,10,5,6,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s3s5;s5;s6;s2s3s4;s1s7;s8s10;s2;s7;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000046398 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.60969999999992 0 1 AuxInfo=1/0/N:12,11,8,7,10,5,6,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s3s5;s5;s6;s2s3s4;s1s7;s8s10;s2;s7;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7587.inp" -scrdir="/scratch/" chk=000046398-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 000046398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 0 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 (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| 0.001748 0.000469 0.004193 0.001402 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.190594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.7240924394 148 336 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:12,11,8,7,10,5,6,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s3s5;s5;s6;s2s3s4;s1s7;s8s10;s2;s7;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.007874 0.000000 5.971228 2.776468 0.000000 5.353666 2.780972 2.333098 0.000000 4.079274 3.928901 2.298503 1.422536 0.000000 4.568771 3.941190 1.422766 2.326192 1.424406 0.000000 2.786200 5.274851 3.633503 2.570343 1.409846 2.455688 0.000000 4.118483 5.255779 2.539218 3.665305 2.490112 1.397118 2.911120 0.000000 6.246405 1.786359 1.438599 1.322279 2.173724 2.235938 3.559394 3.611958 0.000000 1.826779 6.287689 4.145543 3.770268 2.390299 2.742434 1.408095 2.455730 4.505929 0.000000 2.786979 6.310055 3.760051 4.216862 2.816706 2.388071 2.492406 1.417074 4.557316 1.417563 0.000000 8.801581 1.889069 2.874449 4.125051 4.865763 4.295170 6.275248 5.316613 2.824530 6.985861 6.616994 0.000000 2.939499 5.687376 4.488158 2.907738 2.189961 3.456517 1.091695 4.002795 4.116750 2.194652 3.484233 6.927940 0.000000 4.979559 5.648818 2.877561 4.512740 3.486135 2.189197 4.003706 1.092586 4.189706 3.453591 2.192672 5.334457 5.095382 0.000000 2.891315 7.332520 4.694501 5.309352 3.909089 3.391392 3.466169 2.181839 5.603590 2.177459 1.092986 7.498359 4.367061 2.533364 0.000000 8.630117 2.488637 2.763417 4.295309 4.848764 4.125240 6.226745 5.012631 3.015459 6.817154 6.340194 1.098307 6.952211 4.936278 7.164114 0.000000 9.864778 2.416084 3.967831 5.009866 5.879925 5.385145 7.288106 6.415948 3.763857 8.056445 7.716175 1.100305 7.878174 6.405971 8.597779 1.807644 0.000000 8.630081 2.488640 2.763424 4.295236 4.848720 4.125237 6.226693 5.012644 3.015457 6.817125 6.340193 1.098309 6.952142 4.936317 7.164122 1.807530 1.807644 0.000000 C8H6ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.60969999999992 AuxInfo=1/0/N:12,11,8,7,10,5,6,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s3s5;s5;s6;s2s3s4;s1s7;s8s10;s2;s7;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 2.6429140 0.3037104 0.2728911 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= 4278 NPrTT= 21178 LenC2= 3816 LenP2D= 12811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.91D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1295.58195602807 -1295.54467152972 0.037284498357 -1295.73883350438 -0.194161974661 -1295.71373762537 0.025095879010 -1295.79186668773 -0.078129062363 -1295.79675317494 -0.004886487211 -1295.79720721940 -0.000454044459 -1295.79724916157 -0.000041942166 -1295.79725537307 -0.000006211500 -1295.79723348209 0.000021890973 -1295.79723339932 0.000000082770 -1295.79723350911 -0.000000109784 -1295.79723371057 -0.000000201460 -1295.79723373461 -0.000000024046 -1295.79723373547 -0.000000000862 -1295.79723373558 -0.000000000107 -1295.79723373561 -0.000000000028 -1295.79723373560 0.000000000006 -1295.79723374 18 1.291444439541e+03 -4.656139120619e+03 1.270173354902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 4.84D+02 1.64D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 9.70D+01 2.11D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 8.29D-01 1.93D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 9.33D-04 4.89D-03. 48 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 4.71D-07 8.02D-05. 13 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 1.41D-10 1.63D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 1.50D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.261 0.733 111.925 0.004 0.003 49.779 389.522 3.426 247.165 0.006 0.007 73.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565.800S 2017-05-14T05:47:51.000+02:00 -100.70738 -88.12922 -18.85316 -14.02256 -10.02741 -9.98499 -9.97899 -9.96311 -9.94422 -9.94080 -9.93532 -9.93397 -9.18637 -7.73010 -7.01224 -6.99831 -6.99803 -5.75369 -5.74794 -5.73911 -1.04700 -0.87468 -0.82031 -0.77891 -0.75442 -0.70448 -0.68172 -0.63414 -0.57854 -0.57311 -0.54795 -0.47840 -0.47440 -0.44313 -0.43659 -0.42231 -0.41616 -0.40247 -0.38336 -0.37992 -0.35992 -0.35331 -0.33590 -0.32237 -0.31554 -0.29518 -0.27385 -0.25907 -0.25325 -0.22910 -0.21093 -0.07689 -0.05034 -0.03195 -0.02390 -0.02180 0.00002 0.06829 0.08767 0.09707 0.10450 0.12505 0.13116 0.14730 0.14737 0.15586 0.16601 0.18554 0.21836 0.22543 0.23345 0.24708 0.25056 0.27080 0.27862 0.29332 0.29583 0.30461 0.31680 0.33495 0.34590 0.35079 0.35223 0.36362 0.38638 0.39492 0.39739 0.39914 0.40905 0.43970 0.44369 0.47846 0.48029 0.50484 0.51983 0.56262 0.58196 0.58889 0.59625 0.60616 0.60947 0.62919 0.63665 0.68550 0.69306 0.71678 0.73383 0.76367 0.78277 0.79819 0.84164 0.89732 0.91208 0.92953 0.96146 0.97292 0.99402 1.04179 1.05042 1.06422 1.09895 1.12656 1.16371 1.22000 1.27172 1.39437 1.43767 1.73006 5.08914 5.09881 5.15550 5.87046 5.90488 5.90535 7.41670 8.80564 22.27510 22.41857 22.48891 22.52144 22.55135 22.60041 22.65715 22.74651 31.52167 41.49777 191.67696 217.70714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O N C C C C C C C C H H H H H H -0.057573 0.300260 -0.236569 -0.010259 0.048786 0.256170 -0.316354 -0.336609 -0.165871 -0.086400 -0.197575 -0.819523 0.283505 0.257904 0.260174 0.283641 0.252657 0.283639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O N C C C C C C C C -0.057573 0.300260 -0.236569 -0.010259 0.048786 0.256170 -0.032849 -0.078706 -0.165871 -0.086400 0.062598 0.000414 0.00000 9.98197810e-01 1.37354374e+00 1.10843065e-04 2.18260607e+02 7.33166973e-01 1.11925089e+02 4.15947922e-03 2.83875457e-03 4.97793213e+01 -0.0014 0.0011 0.0013 3.9111 8.8229 14.4049 44.7645 75.3684 123.3159 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 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 44.5648 75.3536 123.3148 134.7790 168.3173 201.3526 258.3971 308.2733 317.8749 345.9645 421.3156 436.6739 490.8053 582.1465 594.6616 635.0022 649.4644 673.2517 735.4438 787.7944 802.6196 832.6834 876.0728 884.3730 933.7767 980.3537 989.8379 1029.4399 1041.8435 1104.0239 1160.8665 1209.9876 1248.1406 1352.7832 1381.7348 1419.5428 1432.6573 1442.7861 1455.5196 1463.7152 1595.7629 1615.5748 3030.6734 3155.8922 3163.6980 3170.5606 3188.6192 3194.0271 3.7676 7.4380 4.9555 1.1434 6.2892 6.0277 6.7221 6.0415 13.6936 8.9595 2.9729 11.3272 6.6907 4.3636 8.1004 10.5863 7.5581 8.5731 4.9058 6.6438 1.3885 12.6237 1.4286 7.0065 1.3312 1.1726 1.7433 3.3028 1.9254 2.2559 2.0394 5.0436 1.3671 1.1339 4.9791 4.9197 3.0434 1.0518 1.0583 10.7483 8.3951 8.7124 1.0280 1.1044 1.1068 1.0891 1.0975 1.0944 0.0044 0.0249 0.0444 0.0122 0.1050 0.1440 0.2644 0.3383 0.8152 0.6318 0.3109 1.2726 0.9496 0.8713 1.6877 2.5150 1.8783 2.2895 1.5634 2.4294 0.5270 5.1570 0.6460 3.2286 0.6839 0.6640 1.0064 2.0622 1.2313 1.6201 1.6192 4.3506 1.2548 1.2226 5.6008 5.8410 3.6804 1.2900 1.3210 13.5675 12.5954 13.3980 5.5632 6.4807 6.5266 6.4503 6.5746 6.5782 1.5933 0.0636 1.1585 0.1624 0.4990 0.6129 0.0601 6.3106 0.1861 0.1420 8.8612 11.9889 1.8529 8.0905 0.6543 1.8426 1.6288 29.6020 0.0004 30.3117 54.2813 23.4981 24.8641 55.2694 1.0677 6.8790 67.7166 57.8197 31.5136 9.0712 6.0400 6.8274 6.9631 2.6445 1.5664 38.3875 208.6663 15.8139 9.5512 279.3049 8.3280 14.5448 15.7858 5.4443 9.0060 0.1445 1.5027 0.5852 17 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.38 0.00 0.00 0.07 0.00 0.00 -0.18 0.00 0.00 -0.08 0.03 0.22 0.50 0.00 0.00 0.39 -0.03 -0.22 0.50 0.00 0.00 0.19 0.00 0.00 0.26 0.00 0.00 -0.04 0.00 0.00 -0.29 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.32 0.00 0.00 0.09 0.00 0.00 0.18 0.25 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