Gaussian 09 GINC-KIMIK2019 CBGUSER 000253218 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.03279999999995 0 1 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15230.inp" -scrdir="/scratch/" chk=000253218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 7 8 8 9 9 10 10 11 11 12 13 5 6 8 11 16 7 17 9 10 13 14 12 15 12 13 1.7115 1.706 1.7502 1.4636 1.7842 1.3555 1.0003 1.4077 1.0091 1.3971 1.3944 1.3944 1.0952 1.3959 1.0992 1.4094 1.4134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 11 3 5 3 3 9 8 8 13 8 8 12 4 4 12 1 1 10 2 2 9 3 3 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 16 7 17 9 10 10 13 14 14 12 15 15 12 13 13 10 11 11 9 11 11 109.2846 89.6255 107.3932 113.1861 101.9024 99.8591 118.8672 119.2942 121.8006 119.1509 121.183 119.6623 119.0138 120.7365 120.249 124.5821 115.9054 119.5125 120.4351 119.1971 120.3674 120.8223 119.0341 120.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 6 6 16 16 3 3 3 10 10 3 3 9 9 8 8 14 14 8 8 15 15 4 4 13 13 4 4 12 12 3 3 3 3 3 3 4 4 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 5 8 8 8 8 11 11 7 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 7 7 9 10 9 10 12 13 17 13 14 13 14 12 15 12 15 2 11 2 11 1 11 1 11 1 10 1 10 2 9 2 9 91.7993 -159.8751 61.8351 -120.3659 171.9586 -10.2424 0.7026 -179.3286 -122.2479 176.5085 -4.2123 -1.2328 178.0463 -176.4581 3.844 1.2739 -178.424 -179.7081 0.5306 1.0016 -178.7598 179.6181 -0.616 -0.6826 179.0834 -0.3138 179.9173 179.7184 -0.0505 0.3574 -179.877 -179.6721 0.0935 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23718 LenC2= 4181 LenP2D= 13510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.16D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.00626 0.01694 0.01876 0.01958 0.02028 0.02039 0.02064 0.02109 0.02140 0.02151 0.02182 0.02281 0.05932 0.12524 0.15281 0.15919 0.16002 0.16534 0.17433 0.20453 0.23646 0.23728 0.24560 0.25000 0.25016 0.25099 0.25355 0.25958 0.28862 0.32716 0.33778 0.34169 0.34547 0.41266 0.41793 0.41948 0.44691 0.45894 0.46032 0.46495 0.47463 0.50534 0.55349 0.66094 RFO step: Lambda=-7.42719336D-06. 1 2 3 0.00174189 0.00000306 0.00000000 0.00000200 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.45757 3.40678 3.86041 3.10715 3.53175 2.60678 1.88154 2.77955 1.89457 2.66426 2.65990 2.65529 2.06644 2.64050 2.07138 2.68939 2.68579 1.90722 1.52574 1.80396 1.92866 1.92697 1.79165 2.09527 2.04379 2.14410 2.06477 2.12375 2.09454 2.04512 2.09057 2.14747 2.15550 2.07458 2.05310 2.10131 2.03900 2.14288 2.09227 2.07454 2.11637 1.44271 -3.03836 1.15897 -1.98938 3.06494 -0.08341 0.00838 -3.13543 -1.68363 3.12759 -0.03106 -0.00684 3.11769 -3.12657 0.02260 0.00806 -3.12595 3.13800 0.00172 0.01318 -3.12311 3.13768 -0.00435 -0.01175 3.12940 -0.00296 3.13906 3.14082 -0.00035 0.00905 -3.13779 -3.13462 0.00172 0.00000 0.00022 0.00050 -0.00171 0.00027 0.00047 0.00009 0.00104 0.00004 0.00003 -0.00018 -0.00016 0.00001 0.00001 0.00001 -0.00010 -0.00017 0.00005 -0.00016 0.00027 -0.00005 0.00004 -0.00009 0.00006 -0.00002 -0.00004 0.00001 -0.00005 0.00005 0.00003 0.00004 -0.00007 0.00005 -0.00007 0.00003 -0.00003 0.00008 -0.00005 0.00003 -0.00006 0.00002 -0.00011 0.00013 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00018 0.00035 0.00287 -0.00118 -0.00085 0.00064 -0.00037 -0.00042 -0.00031 0.00051 0.00012 -0.00003 0.00015 0.00030 0.00002 0.00022 0.00036 -0.00065 -0.00054 -0.00063 -0.00034 0.00059 0.00000 -0.00005 0.00078 -0.00074 0.00071 -0.00050 -0.00022 0.00071 0.00011 -0.00083 -0.00057 -0.00009 0.00066 0.00028 0.00041 -0.00070 0.00037 0.00028 -0.00065 -0.00046 -0.00135 0.00167 0.00071 0.00085 -0.00011 0.00003 -0.00006 -0.00182 -0.00086 -0.00110 0.00015 -0.00009 0.00098 0.00105 -0.00001 0.00006 -0.00018 -0.00023 0.00005 0.00000 -0.00008 -0.00006 -0.00015 -0.00013 -0.00010 -0.00012 -0.00001 -0.00002 0.00021 0.00027 0.00012 0.00017 -0.00010 0.00060 -0.00026 -0.00243 0.00136 0.00088 0.00018 0.00286 0.00002 0.00009 -0.00043 -0.00027 0.00001 0.00013 0.00000 -0.00017 -0.00035 0.00057 -0.00054 0.00175 -0.00033 -0.00041 -0.00120 0.00032 -0.00021 -0.00011 0.00001 -0.00032 0.00030 0.00016 0.00024 -0.00040 0.00022 -0.00033 0.00011 -0.00015 0.00036 -0.00021 0.00015 -0.00020 0.00005 0.00304 0.00472 -0.00164 -0.00158 -0.00112 -0.00106 0.00019 0.00028 0.00320 0.00052 -0.00013 0.00046 -0.00019 -0.00083 -0.00066 -0.00076 -0.00060 -0.00046 0.00003 0.00018 0.00067 0.00060 0.00061 0.00043 0.00044 -0.00006 -0.00007 -0.00015 -0.00016 0.00022 -0.00026 0.00031 -0.00017 -0.00028 0.00095 0.00261 -0.00361 0.00051 0.00152 -0.00020 0.00244 -0.00029 0.00060 -0.00031 -0.00030 0.00016 0.00043 0.00001 0.00005 0.00001 -0.00008 -0.00108 0.00111 -0.00066 0.00018 -0.00120 0.00027 0.00058 -0.00085 0.00072 -0.00082 0.00008 0.00087 0.00035 -0.00122 -0.00036 -0.00042 0.00077 0.00014 0.00077 -0.00091 0.00052 0.00009 -0.00061 0.00257 0.00337 0.00003 -0.00087 -0.00026 -0.00117 0.00022 0.00021 0.00139 -0.00034 -0.00123 0.00061 -0.00028 0.00016 0.00039 -0.00077 -0.00053 -0.00064 -0.00020 0.00024 0.00068 0.00052 0.00055 0.00028 0.00031 -0.00016 -0.00019 -0.00016 -0.00019 0.00044 0.00001 0.00044 0.00000 3.45729 3.40773 3.86302 3.10354 3.53225 2.60829 1.88134 2.78199 1.89428 2.66486 2.65959 2.65498 2.06660 2.64093 2.07140 2.68943 2.68580 1.90714 1.52466 1.80507 1.92800 1.92715 1.79045 2.09554 2.04436 2.14325 2.06550 2.12293 2.09462 2.04600 2.09092 2.14624 2.15514 2.07417 2.05387 2.10144 2.03977 2.14197 2.09278 2.07462 2.11576 1.44528 -3.03500 1.15900 -1.99025 3.06468 -0.08457 0.00860 -3.13521 -1.68225 3.12725 -0.03229 -0.00623 3.11741 -3.12641 0.02299 0.00730 -3.12649 3.13736 0.00151 0.01342 -3.12243 3.13820 -0.00380 -0.01147 3.12971 -0.00312 3.13887 3.14067 -0.00053 0.00949 -3.13779 -3.13419 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001705 0.000257 0.006753 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.165356e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 7 8 8 9 9 10 10 11 11 12 13 5 6 8 11 16 7 17 9 10 13 14 12 15 12 13 1.8297 1.8028 2.0428 1.6442 1.8689 1.3794 0.9957 1.4709 1.0026 1.4099 1.4076 1.4051 1.0935 1.3973 1.0961 1.4232 1.4213 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0017|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 6 11 3 5 3 3 9 8 8 13 8 8 12 4 4 12 1 1 10 2 2 9 3 3 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 16 7 17 9 10 10 13 14 14 12 15 15 12 13 13 10 11 11 9 11 11 109.2758 87.4185 103.3593 110.5042 110.4072 102.6538 120.0504 117.1004 122.848 118.3028 121.6817 120.0082 117.177 119.7808 123.0407 123.501 118.8649 117.634 120.3961 116.8262 122.7777 119.8781 118.8622 121.259 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 8 5 5 6 6 16 16 3 3 3 10 10 3 3 9 9 8 8 14 14 8 8 15 15 4 4 13 13 4 4 12 3 3 3 3 3 3 4 4 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 5 8 8 8 8 11 11 7 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 7 7 9 10 9 10 12 13 17 13 14 13 14 12 15 12 15 2 11 2 11 1 11 1 11 1 10 1 10 2 9 2 82.661 -174.0855 66.4042 -113.9829 175.6083 -4.7789 0.4802 -179.6467 -96.4651 179.1979 -1.7798 -0.3918 178.6304 -179.139 1.295 0.4621 -179.1039 179.7944 0.0983 0.7552 -178.9409 179.7759 -0.2492 -0.6735 179.3014 -0.1695 179.8547 179.9559 -0.0199 0.5186 -179.7823 -179.6008 -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|-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 0 239.03279999999995 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.378913 0.000000 5.441577 5.436738 0.000000 3.037230 2.846683 5.919732 0.000000 6.129992 5.320880 1.750201 6.198089 0.000000 5.344745 6.582756 1.463632 6.540567 2.626299 0.000000 7.470494 6.362526 2.461929 7.521422 1.407697 3.208663 0.000000 3.987694 3.988433 1.784201 4.137666 2.491135 2.624278 3.716437 0.000000 4.519342 2.700496 2.746314 3.633550 2.920222 3.901297 4.063061 1.397126 0.000000 2.701503 4.517307 2.749938 3.701904 3.566610 2.918874 4.842607 1.394359 2.439129 0.000000 2.696055 2.692387 4.567598 1.355505 4.921548 5.204921 6.245569 2.784724 2.433394 2.433925 0.000000 1.711472 4.000805 4.046315 2.447917 4.660151 4.313133 6.003632 2.404348 2.807965 1.395911 1.409355 0.000000 4.008360 1.706049 4.043889 2.347166 4.185962 5.029950 5.394095 2.407108 1.394381 2.811431 1.413415 2.438565 0.000000 5.614369 2.857116 2.895359 4.503782 2.757311 4.263687 3.621084 2.176251 1.095234 3.433117 3.424600 3.903048 2.157636 0.000000 2.865372 5.616439 2.895583 4.609009 3.879092 2.493371 5.042520 2.172398 3.434329 1.099245 3.431685 2.168614 3.910576 4.340297 0.000000 2.523964 3.846002 6.429601 1.000258 6.801670 6.859034 8.161520 4.664589 4.402256 3.943839 1.976248 2.560642 3.225146 5.352533 4.681461 0.000000 7.784212 7.038389 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74382 1.22403 0.97455 1.00957 1.08923 0.93125 1.79694 1.78921 1.80271 0.22714 0.22779 0.22738 0.85651 0.75815 0.92264 0.80054 0.64450 0.95290 0.74382 1.22403 0.97456 1.00946 1.09440 0.91598 1.80020 1.78632 1.80221 0.22678 0.22804 0.22738 0.89958 0.72191 0.91657 0.85135 0.57202 0.94534 0.74123 1.22704 0.98100 1.00232 1.17674 0.72375 1.79665 1.79829 1.79795 0.20946 0.20930 0.20962 0.70007 0.71072 0.71080 0.37845 0.17684 0.49627 1.13226 0.85946 0.94869 0.88621 1.01467 1.16619 1.29280 0.23218 0.34853 0.50106 1.13279 0.85882 0.98378 0.97336 0.91297 1.24158 1.13938 0.24839 0.42948 0.42454 1.13257 0.85906 0.96341 1.02196 1.21379 0.97868 1.19667 0.47719 0.28038 0.48425 1.13262 0.85909 0.98037 0.93189 0.84336 1.30254 1.20170 0.16931 0.49631 0.41807 1.17425 0.81392 0.74076 0.60583 0.87308 0.93817 0.84582 -0.04801 0.06552 0.25537 1.17434 0.81402 0.75146 0.50857 0.90935 0.94691 0.77389 -0.01604 0.10596 0.19123 1.17432 0.81403 0.74800 0.54053 0.89828 0.96407 0.77159 -0.05808 0.18968 0.19199 1.17435 0.81393 0.77466 0.21310 0.78770 0.94544 0.83324 0.01475 -0.23142 0.16579 1.17425 0.81399 0.74011 0.63777 0.91658 0.82718 0.89110 0.06589 -0.06492 0.27637 1.17428 0.81396 0.74506 0.63973 0.93252 0.82577 0.86807 0.06442 -0.05169 0.26251 0.50707 0.21149 0.50089 0.19728 0.46773 0.15814 0.47696 0.14141 1.4332 -0.4356 -0.4760 1.5717 -88.3634 -100.4658 -93.2351 -10.3085 4.6258 1.8077 5.6580 -6.4444 0.7864 -10.3085 4.6258 1.8077 -40.2030 23.5981 -9.6664 6.6038 -8.2784 -42.5038 -26.1932 6.1818 -2.9181 0.1462 -2710.1682 -1534.2023 -182.0217 -116.7794 208.1756 4.3653 32.7635 62.9380 20.9636 -854.4195 -491.7564 -294.7431 17.6239 18.0805 0.5678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.03279999999995 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.547637 0.000000 5.601051 5.622338 0.000000 3.048674 2.980578 6.058905 0.000000 6.281456 5.521983 2.042842 6.327767 0.000000 5.358714 6.834654 1.644233 6.625051 3.015686 0.000000 7.668809 6.787805 2.903815 7.791001 1.470876 3.655604 0.000000 4.099712 4.086063 1.868920 4.190162 2.705945 2.759784 4.076143 0.000000 4.640091 2.783558 2.849479 3.706187 3.134503 4.083207 4.487859 1.409868 0.000000 2.808424 4.642826 2.805501 3.749087 3.696063 2.913163 5.058738 1.407557 2.474216 0.000000 2.779081 2.782740 4.679804 1.379447 5.042875 5.289467 6.508927 2.811208 2.463106 2.476078 0.000000 1.829669 4.095779 4.103931 2.468890 4.737936 4.303295 6.177381 2.393794 2.811114 1.397292 1.423161 0.000000 4.101213 1.802791 4.149903 2.411586 4.336302 5.168128 5.740116 2.416738 1.405117 2.840092 1.421260 2.433453 0.000000 5.733387 2.915986 3.000067 4.579763 3.019932 4.497203 4.161916 2.191553 1.093512 3.466124 3.450616 3.904515 2.169566 0.000000 2.994230 5.738454 2.892608 4.661314 3.963595 2.365484 5.164701 2.171484 3.455714 1.096129 3.481720 2.196383 3.935713 4.356798 0.000000 2.446541 3.976036 6.491282 0.995668 6.850486 6.828560 8.320298 4.651969 4.424728 3.918060 1.963775 2.526551 3.251057 5.383017 4.663553 0.000000 7.697104 7.437943 3.289074 8.136720 1.953121 3.589659 1.002565 4.468377 5.078753 5.224421 6.863788 6.372092 6.267272 4.919647 5.157001 8.570255 0.000000 0.6525274 0.3342074 0.2369841 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= 154 154 154 154 154 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23718 LenC2= 4142 LenP2D= 13260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 154 154 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1848.62132640157 -1848.26115193995 0.360174461619 -1848.54108893714 -0.279936997190 -1848.36878772311 0.172301214027 -1848.99737612634 -0.628588403231 -1848.99439685424 0.002979272102 -1849.00261694806 -0.008220093816 -1849.00290517834 -0.000288230282 -1849.00295436740 -0.000049189060 -1849.00296333235 -0.000008964954 -1849.00300117868 -0.000037846333 -1849.00300089991 0.000000278772 -1849.00300113647 -0.000000236562 -1849.00300137501 -0.000000238540 -1849.00300152198 -0.000000146970 -1849.00300152640 -0.000000004417 -1849.00300152656 -0.000000000155 -1849.00300152655 0.000000000008 -1849.00300152656 -0.000000000014 -1849.00300153 19 1.844751356638e+03 -6.602539396588e+03 1.796395961429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63862522e-01 -1.71376763e-01 -1.87282449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.030896198 -0.042204006 -0.005624512 0.020278893 0.043219595 -0.002596841 0.028837904 0.125116352 0.079640281 0.029665601 -0.005856713 -0.004413584 0.049805859 0.011097994 -0.050146494 -0.043868841 -0.167682679 -0.018566401 -0.072541446 0.022938898 -0.014887407 0.029020238 0.000457325 -0.006146914 -0.002332172 0.008791157 0.002639522 -0.004405026 -0.012063820 0.000959456 -0.009377331 0.001752341 0.001460564 -0.027090725 0.034165595 0.003999113 -0.019206922 -0.032057166 0.001851624 0.000157040 -0.000533606 0.000355953 -0.001066953 0.002506320 0.000698081 -0.004870665 0.004337979 0.000924422 -0.003901654 0.006014434 0.009853136 0.167682679 0.038367906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1849.06590810574 -1849.06591063130 -0.000002525555 -1849.06571854754 0.000192083758 -1849.06592501484 -0.000206467305 -1849.06593467461 -0.000009659768 -1849.06593994662 -0.000005272007 -1849.06593998535 -0.000000038732 -1849.06593998716 -0.000000001809 -1849.06593998735 -0.000000000193 -1849.06593998740 -0.000000000042 -1849.06593998739 0.000000000004 -1849.06593999 11 1.843147373676e+03 -6.512104046420e+03 1.752350609542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 -100.748160 -100.727627 -88.230757 -18.841349 -18.840350 -18.836526 -18.786930 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0.707734 0.710056 0.713680 0.728863 0.748311 0.771166 0.790191 0.805053 0.824167 0.842939 0.870756 0.896051 0.938647 0.956072 0.985832 1.016464 1.039437 1.048843 1.114884 1.133150 1.222346 1.242801 1.347431 1.471565 1.551974 1.694257 5.023080 5.071919 5.096704 5.833654 5.856019 5.866191 5.881615 5.886876 5.893221 7.339386 8.765490 8.824948 22.201644 22.497768 22.512597 22.593512 22.641333 22.735039 41.297748 41.363698 41.414084 41.479420 191.580132 217.661183 217.734200 137.016891 137.016884 121.096544 29.120662 29.119410 29.116205 29.119705 15.955832 15.955456 15.955658 15.953587 15.954406 15.953814 21.398500 21.398439 18.400384 20.479718 20.496981 20.498653 20.478613 20.498035 20.498645 17.463458 17.469225 17.474736 2.657590 2.565064 2.668944 1.930120 2.527265 2.918280 2.567004 2.221798 2.134923 2.475687 1.881599 2.147485 1.650940 1.487741 2.153195 1.866141 1.853771 1.757962 1.408511 2.007623 2.099544 1.938345 2.358329 2.027415 2.168972 1.852796 1.789875 2.415509 2.239974 2.217078 2.463575 1.954384 2.257970 2.502054 2.046864 2.468919 2.828672 1.630119 2.798208 2.027270 3.102466 2.884929 2.702446 2.766728 1.873791 1.594991 1.988898 1.704124 2.197790 1.725957 1.126976 1.779534 1.385594 1.313644 1.437173 1.587367 1.432283 1.551453 2.041689 2.002792 2.192057 2.328531 2.052189 2.196230 1.759877 1.890233 2.065416 2.179045 2.252969 1.758603 2.294564 2.578699 2.680497 2.449695 3.124677 2.823962 2.583147 2.723100 2.791695 2.878822 2.779452 2.931519 2.793297 2.774387 3.132793 2.676717 2.777020 2.811305 2.677396 2.788144 2.572852 2.800970 2.724811 2.899793 2.821874 2.862997 2.751190 2.814840 3.199261 3.017915 3.070326 3.027354 3.137153 3.024203 3.632634 3.702013 4.176241 3.411842 3.230812 4.693921 4.667930 5.066073 13.831883 13.840584 13.870485 16.515189 16.515641 16.575103 16.515026 16.565204 16.525820 29.728248 34.846169 34.888671 57.407132 57.409416 57.405704 57.393427 57.397944 57.385256 105.866963 105.853073 105.853002 105.845850 495.271626 561.908116 561.982709 1.843147373676D+03 PT803.500S 2018-02-15T08:13:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O O O O C C C C C C H H H H 0.021129 0.060051 0.953481 -0.382053 -0.345076 -0.607959 -0.335282 -0.264705 -0.159701 -0.234396 0.508458 -0.278334 -0.274633 0.281438 0.301825 0.374127 0.381631 0.00000 -18.83653 -18.78693 -10.02760 -10.00857 -10.00268 -9.97599 -9.96292 -9.95995 -9.22689 -9.20640 -7.82632 -7.05257 -7.03920 -7.03843 -7.03276 -7.01831 -7.01754 -5.84691 -5.84459 -5.83980 -1.02836 -1.02353 -0.93758 -0.85470 -0.82575 -0.80706 -0.78805 -0.72949 -0.70751 -0.66405 -0.60243 -0.57285 -0.54190 -0.49469 -0.48120 -0.46597 -0.43941 -0.42584 -0.42304 -0.41413 -0.39757 -0.38578 -0.37292 -0.36675 -0.34769 -0.34561 -0.34166 -0.31750 -0.31325 -0.30112 -0.28845 -0.25676 -0.25318 -0.24396 -0.24008 -0.23017 -0.14805 -0.08410 -0.07788 -0.06921 -0.05510 -0.04263 -0.02132 -0.00831 0.02497 0.04173 0.05796 0.10511 0.12610 0.14601 0.17102 0.19739 0.21161 0.23757 0.25641 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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|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 -100.74816 -100.72763 -88.23076 -18.84135 -18.84035 -18.83653 -18.78693 -10.02760 -10.00857 -10.00268 -9.97599 -9.96292 -9.95995 -9.22689 -9.20640 -7.82632 -7.05257 -7.03920 -7.03843 -7.03276 -7.01831 -7.01754 -5.84691 -5.84459 -5.83980 -1.02836 -1.02353 -0.93758 -0.85470 -0.82575 -0.80706 -0.78805 -0.72949 -0.70751 -0.66405 -0.60243 -0.57285 -0.54190 -0.49469 -0.48120 -0.46597 -0.43941 -0.42584 -0.42304 -0.41413 -0.39757 -0.38578 -0.37292 -0.36675 -0.34769 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74385 1.22400 0.97495 1.00991 1.09098 0.93592 1.79663 1.78812 1.80234 0.22759 0.22845 0.22771 0.84710 0.73674 0.91432 0.83654 0.68445 0.96211 0.74385 1.22400 0.97491 1.00983 1.09585 0.92237 1.79922 1.78533 1.80257 0.22724 0.22858 0.22761 0.88224 0.70313 0.91808 0.86575 0.61086 0.96286 0.74130 1.22694 0.98272 1.00218 1.16924 0.80913 1.79522 1.79473 1.79721 0.21034 0.20974 0.21092 0.66862 0.66678 0.67598 0.41733 0.25295 0.60553 1.13231 0.85941 0.95271 0.89272 1.01947 1.15567 1.28093 0.25986 0.32839 0.49097 1.13306 0.85867 1.00973 0.95757 0.80520 1.27518 1.09138 0.22283 0.48899 0.42990 1.13288 0.85891 0.98343 1.01816 1.23455 0.85830 1.15434 0.51485 0.30242 0.49201 1.13272 0.85904 0.98806 0.93407 0.85673 1.17721 1.27355 0.21160 0.41669 0.46586 1.17440 0.81396 0.74240 0.62748 0.82422 0.92821 0.83418 -0.00576 0.05241 0.25797 1.17437 0.81405 0.75426 0.51843 0.89750 0.94598 0.77488 -0.00938 0.12124 0.19500 1.17434 0.81404 0.75267 0.53935 0.89479 0.96427 0.76679 -0.06212 0.17724 0.17671 1.17439 0.81397 0.77369 0.25079 0.78776 0.93371 0.82458 0.02708 -0.23960 0.16660 1.17442 0.81397 0.73796 0.68727 0.89842 0.78258 0.87516 0.05220 -0.06725 0.26565 1.17441 0.81398 0.74104 0.67981 0.90686 0.79322 0.86028 0.05796 -0.05276 0.25194 0.50601 0.20614 0.49722 0.18268 0.47044 0.15768 0.48302 0.13967 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O O O O C C C C C C H H H H -0.031717 0.015732 0.763156 -0.372441 -0.272499 -0.549844 -0.315536 -0.249465 -0.186340 -0.198080 0.487030 -0.220386 -0.226753 0.287852 0.320100 0.371879 0.377312 0.00000 4.30064545e-01 -3.45930980e-01 -1.91073444e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0931 -0.8793 -0.0486 1.4037 -91.8883 -101.6431 -93.3381 -6.7910 2.5683 4.8453 3.7349 -6.0199 2.2851 -6.7910 2.5683 4.8453 -48.7661 18.8749 -14.7425 7.3695 -28.7844 -38.8581 -27.9603 2.5725 -2.7186 -9.2948 -2944.1301 -1621.7421 -264.0127 -42.7229 185.3431 -4.4439 19.8048 77.4251 3.6957 -902.6453 -524.0937 -328.0993 57.9736 13.4107 2.9521 0 -1849.06594 8.437E-9 4.62E-4 2.7767846,-4.4756762,1.6988917,-5.0489283,1.9094467,3.6023741 C01 [X(C6H4Cl2O4S1)] 0.4300645 -0.345931 -0.0191073 @ -0.000016935 -0.000013011 -0.000009115 0.000117589 0.000191789 -0.000008580 -0.000404148 -0.002116676 0.000240002 0.000449110 0.000204050 -0.000069810 0.000937872 -0.000002075 -0.000345060 0.000221151 0.001669445 0.000232020 -0.001037073 0.000290475 -0.000061659 0.000263885 0.000017380 -0.000088852 0.000268373 0.000026139 -0.000026875 -0.000127404 0.000231611 0.000047102 -0.000635095 -0.000027747 0.000140039 0.000119005 0.000047166 -0.000042320 -0.000191614 -0.000332893 0.000024200 -0.000055401 -0.000018120 -0.000000455 0.000050979 -0.000034666 0.000006655 0.000010881 -0.000076242 -0.000013599 0.000028825 -0.000056627 -0.000023691 239.03279999999995 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253218 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4Cl2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.03279999999995 0 1 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15700.inp" -scrdir="/scratch/" chk=000253218-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 000253218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002088 0.000459 0.017116 0.007128 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.100047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.5401355999 162 364 162 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.03279999999995 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.547637 0.000000 5.601050 5.622338 0.000000 3.048674 2.980577 6.058905 0.000000 6.281456 5.521983 2.042843 6.327767 0.000000 5.358714 6.834654 1.644233 6.625051 3.015686 0.000000 7.668809 6.787805 2.903815 7.791001 1.470875 3.655604 0.000000 4.099711 4.086063 1.868920 4.190161 2.705946 2.759785 4.076143 0.000000 4.640091 2.783559 2.849479 3.706187 3.134503 4.083207 4.487859 1.409868 0.000000 2.808423 4.642825 2.805501 3.749087 3.696063 2.913163 5.058738 1.407557 2.474216 0.000000 2.779081 2.782739 4.679804 1.379447 5.042875 5.289467 6.508927 2.811208 2.463106 2.476078 0.000000 1.829668 4.095779 4.103931 2.468890 4.737937 4.303295 6.177382 2.393794 2.811115 1.397292 1.423162 0.000000 4.101213 1.802791 4.149902 2.411586 4.336302 5.168128 5.740116 2.416737 1.405118 2.840092 1.421259 2.433454 0.000000 5.733387 2.915986 3.000067 4.579763 3.019933 4.497203 4.161916 2.191553 1.093512 3.466124 3.450616 3.904516 2.169567 0.000000 2.994229 5.738454 2.892608 4.661313 3.963595 2.365485 5.164701 2.171484 3.455714 1.096129 3.481720 2.196383 3.935712 4.356798 0.000000 2.446541 3.976036 6.491281 0.995668 6.850486 6.828560 8.320298 4.651968 4.424728 3.918059 1.963775 2.526551 3.251057 5.383017 4.663552 0.000000 7.697104 7.437943 3.289074 8.136720 1.953121 3.589659 1.002566 4.468378 5.078753 5.224422 6.863788 6.372092 6.267272 4.919647 5.157001 8.570254 0.000000 C6H4Cl2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.03279999999995 AuxInfo=1/0/N:9,10,8,13,12,11,2,1,4,7,6,5,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,13.3/rA:17ClClS3OOO1OC3C3C3C3C3C3HHHH/rB:;;;s3;s3;s5;s3;s8;s8;s4;s1s10s11;s2s9s11;s9;s10;s4;s7;/rC:;;;;;;;;;;;;;;;;; 0.6525274 0.3342075 0.2369841 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= 23718 LenC2= 4142 LenP2D= 13260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1848.64526654410 -1847.77513020270 0.870136341396 -1847.95314630083 -0.178016098127 -1847.95005984423 0.003086456605 -1849.00412236454 -1.054062520310 -1849.01150186727 -0.007379502737 -1849.05681129693 -0.045309429656 -1849.06283480445 -0.006023507520 -1849.06546569392 -0.002630889466 -1849.06575528517 -0.000289591256 -1849.06580154850 -0.000046263330 -1849.06585200326 -0.000050454759 -1849.06587043973 -0.000018436472 -1849.06587759156 -0.000007151826 -1849.06595286352 -0.000075271960 -1849.06595233219 0.000000531327 -1849.06595128783 0.000001044358 -1849.06595298776 -0.000001699925 -1849.06595309943 -0.000000111675 -1849.06595310217 -0.000000002740 -1849.06595310256 -0.000000000393 -1849.06595310259 -0.000000000020 -1849.06595310261 -0.000000000021 -1849.06595310261 -0.000000000004 -1849.06595310 24 1.843147375353e+03 -6.512104170413e+03 1.752350706357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336925. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.14D-14 1.85D-09 XBig12= 6.60D+02 1.36D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 7.91D+02 7.46D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 4.86D+00 5.01D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 9.47D-03 2.00D-02. 50 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 5.35D-06 2.09D-04. 16 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 4.48D-10 3.15D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 1.10D-13 5.37D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.85D-09 XBig12= 2.56D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 274 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.553 2.365 149.422 3.601 4.376 64.245 404.804 9.498 403.895 11.703 65.950 150.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.100S 2018-02-15T08:16:28.000+01:00 -100.74816 -100.72763 -88.23076 -18.84135 -18.84035 -18.83653 -18.78693 -10.02760 -10.00857 -10.00268 -9.97599 -9.96293 -9.95995 -9.22689 -9.20640 -7.82632 -7.05256 -7.03919 -7.03842 -7.03276 -7.01831 -7.01754 -5.84691 -5.84459 -5.83979 -1.02836 -1.02353 -0.93758 -0.85470 -0.82575 -0.80706 -0.78805 -0.72949 -0.70751 -0.66405 -0.60243 -0.57285 -0.54190 -0.49469 -0.48120 -0.46597 -0.43941 -0.42584 -0.42304 -0.41413 -0.39757 -0.38578 -0.37292 -0.36675 -0.34769 -0.34561 -0.34166 -0.31750 -0.31325 -0.30112 -0.28845 -0.25676 -0.25318 -0.24396 -0.24008 -0.23017 -0.14805 -0.08410 -0.07789 -0.06921 -0.05510 -0.04263 -0.02132 -0.00831 0.02497 0.04173 0.05796 0.10511 0.12610 0.14601 0.17102 0.19739 0.21161 0.23757 0.25641 0.29849 0.30402 0.30530 0.31775 0.32557 0.34823 0.35624 0.35821 0.36666 0.37065 0.38594 0.39417 0.41767 0.42061 0.45458 0.47030 0.48284 0.49500 0.50553 0.53361 0.55749 0.57704 0.58882 0.59929 0.61430 0.62550 0.64429 0.65358 0.66160 0.67575 0.69125 0.70774 0.71006 0.71368 0.72887 0.74831 0.77117 0.79019 0.80506 0.82418 0.84294 0.87076 0.89605 0.93865 0.95608 0.98583 1.01647 1.03943 1.04885 1.11488 1.13314 1.22235 1.24279 1.34743 1.47157 1.55198 1.69425 5.02308 5.07191 5.09670 5.83368 5.85603 5.86619 5.88163 5.88689 5.89325 7.33939 8.76550 8.82496 22.20164 22.49777 22.51260 22.59351 22.64133 22.73504 41.29775 41.36370 41.41408 41.47942 191.58013 217.66119 217.73420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O O O O C C C C C C H H H H -0.031736 0.015710 0.763174 -0.372436 -0.272505 -0.549845 -0.315536 -0.249546 -0.186330 -0.198025 0.487045 -0.220363 -0.226743 0.287855 0.320087 0.371882 0.377313 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 Cl S O O O O C C C C C C -0.031736 0.015710 0.763174 -0.000554 -0.272505 -0.549845 0.061776 -0.249546 0.101525 0.122062 0.487045 -0.220363 -0.226743 0.00000 -4.37684243e-01 -3.36606583e-01 1.02739990e-02 2.00553090e+02 2.36497374e+00 1.49422268e+02 3.60110886e+00 4.37642888e+00 6.42452654e+01 -5.4676 -0.0018 -0.0005 0.0028 5.3331 10.5318 18.6054 51.8280 66.8079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6778 51.7835 66.7855 100.8238 126.9846 142.3423 174.3695 190.3871 207.0430 246.6411 264.0849 281.0800 331.6459 348.0465 358.6549 436.6848 452.6440 473.2479 482.4843 496.9468 548.3067 575.5539 670.8913 727.9294 741.8305 817.9497 853.8400 873.0268 874.6870 909.4084 1049.4066 1077.4780 1142.4487 1219.4927 1283.6171 1293.2190 1375.6302 1403.2582 1451.0693 1566.2421 1581.7009 3143.0014 3170.7491 3424.7760 3485.2674 9.5206 9.2193 9.2053 11.8843 14.4231 8.7439 18.1448 10.8605 5.1255 12.7081 8.2322 8.0106 8.2663 13.5125 12.3237 2.5717 2.8041 1.2294 4.3559 3.6376 5.2545 4.6617 10.9872 6.2571 9.6143 6.9017 14.7199 3.9753 1.9917 1.3111 3.2362 3.3309 1.4705 1.5736 2.0209 1.1123 3.9806 7.1136 3.8678 7.3329 8.6868 1.0922 1.0933 1.0686 1.0649 0.0018 0.0146 0.0242 0.0712 0.1370 0.1044 0.3250 0.2319 0.1295 0.4555 0.3383 0.3729 0.5357 0.9644 0.9340 0.2889 0.3385 0.1622 0.5974 0.5293 0.9307 0.9098 2.9137 1.9534 3.1173 2.7206 6.3228 1.7852 0.8978 0.6389 2.0998 2.2784 1.1308 1.3788 1.9618 1.0960 4.4381 8.2530 4.7984 10.5984 12.8043 6.3570 6.4764 7.3847 7.6211 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