Gaussian 09 GINC-KIMIK2019 CBGUSER 000257596 EM64L-G09RevD.01 22-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 357.10249999999985 0 1 AuxInfo=1/0/N:21,22,15,19,14,11,12,13,20,18,16,17,2,1,10,8,9,4,5,6,7,3/E:(1,2)(6,7)(11,12)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:35ClClSO1O1OOO1O1NCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3;;;;;s3;s10;s10;s3;s13;s13;s6s8s11;s7s9s12;s1s14;s15;s2s18s19;s6;s7;s11;s11;s12;s12;s14;s15;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1454.inp" -scrdir="/scratch/" chk=000257596.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 000257596 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 35 35 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 19 19 21 21 21 22 22 22 18 20 4 5 10 13 16 21 17 22 16 17 11 12 16 23 24 17 25 26 14 15 18 27 19 28 20 20 29 30 31 32 33 34 35 1.7092 1.7103 1.4444 1.4435 1.7407 1.736 1.3711 1.4547 1.3742 1.4535 1.2081 1.2073 1.4725 1.4782 1.5223 1.1293 1.1174 1.5194 1.1254 1.1235 1.3968 1.3991 1.3989 1.0974 1.3977 1.0984 1.4028 1.3981 1.0919 1.0949 1.0949 1.095 1.0949 1.0953 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 4 5 5 10 16 17 3 3 11 10 10 10 16 16 23 10 10 10 17 17 25 3 3 14 13 13 18 13 13 19 6 6 8 7 7 9 1 1 14 15 15 20 2 2 18 6 6 6 30 30 31 7 7 7 33 33 34 3 3 3 3 3 3 6 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 10 13 10 13 13 21 22 11 12 12 16 23 24 23 24 24 17 25 26 25 26 26 14 15 15 18 27 27 19 28 28 8 11 11 9 12 12 14 20 20 20 29 29 18 19 19 30 31 32 31 32 32 33 34 35 34 35 35 121.9734 107.2347 108.4177 106.344 109.3829 101.5482 116.8933 117.1164 117.7701 117.1196 114.7035 114.0362 108.7724 110.0049 107.8353 109.9453 105.8967 107.9051 113.1398 110.9077 108.7621 110.7514 105.374 119.7665 119.4243 120.808 119.0486 121.1714 119.7781 120.2109 120.1868 119.5999 122.9127 108.0944 128.9416 122.5812 107.981 129.4305 119.7873 120.0199 120.1928 119.1443 120.5859 120.2697 119.7402 119.6663 120.5935 102.6075 110.3013 108.4829 112.1735 112.0049 110.9138 110.0865 102.6349 108.959 112.0464 110.8415 111.941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 5 5 13 13 4 4 5 5 10 10 21 21 16 16 16 22 22 17 17 17 3 3 3 12 12 12 3 3 3 11 11 11 10 10 23 23 24 24 10 10 25 25 26 26 3 3 15 15 3 3 14 14 13 13 27 27 13 13 28 28 1 1 14 14 15 15 29 29 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 10 10 10 10 10 10 13 13 13 13 13 13 16 16 21 21 21 17 17 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 11 12 11 12 14 15 14 15 14 15 8 11 30 31 32 9 12 33 34 35 16 23 24 16 23 24 17 25 26 17 25 26 6 8 6 8 6 8 7 9 7 9 7 9 18 27 18 27 19 28 19 28 1 20 1 20 20 29 20 29 2 19 2 19 2 18 2 18 -13.5283 129.6356 -145.4981 -2.3342 100.1134 -116.7227 -170.2619 9.3471 -35.1244 144.4846 76.9841 -103.4069 -2.7215 179.6703 167.8168 48.1408 -73.5248 1.6241 -177.4743 -51.1892 -170.6323 70.5583 81.2978 -158.3184 -42.7485 -62.7317 57.6521 173.222 141.2406 -98.3845 19.7729 -74.4859 45.8891 164.0464 -155.38 27.2018 83.713 -93.7052 -31.3016 151.2802 -127.7823 53.2013 109.1312 -69.8852 -6.2177 174.7659 -179.8949 0.6153 0.5016 -178.9881 179.9773 -0.5962 -0.4179 179.0086 179.8459 -0.2135 -0.6572 179.2835 0.0394 179.9185 -179.3904 0.4887 -0.1215 179.781 179.9379 -0.1596 -179.851 0.2465 0.2696 -179.633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 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 35 35 35 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= 14535 NPrTT= 72129 LenC2= 11937 LenP2D= 36179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.29D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00257 0.00532 0.00649 0.00782 0.00970 0.01041 0.01525 0.01782 0.01944 0.02060 0.02072 0.02083 0.02088 0.02105 0.02112 0.02116 0.02117 0.02125 0.02174 0.04050 0.04278 0.04805 0.05618 0.06349 0.06630 0.09219 0.09890 0.10191 0.10211 0.10471 0.10601 0.10660 0.10690 0.12562 0.12886 0.14073 0.15269 0.15686 0.15949 0.16000 0.16004 0.16008 0.16017 0.16070 0.16126 0.16372 0.17063 0.19271 0.19831 0.20224 0.22115 0.23760 0.24021 0.24266 0.24356 0.24699 0.24813 0.24995 0.25052 0.25086 0.25225 0.25320 0.25800 0.27057 0.28124 0.30439 0.30515 0.30905 0.31099 0.31463 0.32058 0.32805 0.33862 0.33901 0.34138 0.34229 0.34235 0.34255 0.34272 0.34298 0.34333 0.34621 0.34765 0.36244 0.37734 0.38768 0.41827 0.41983 0.43683 0.45643 0.45856 0.46120 0.47395 0.50799 0.51986 0.96915 1.00177 1.01445 RFO step: Lambda=-5.20226197D-08. 1 2 0.00123976 0.00000053 0.00000031 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.40987 3.40938 3.08765 3.07807 3.63026 3.56473 2.61996 2.80819 2.62475 2.80917 2.36709 2.36706 2.79148 2.81054 2.90257 2.09636 2.08244 2.88333 2.09613 2.08459 2.65007 2.65163 2.66369 2.06722 2.66751 2.06777 2.67569 2.66712 2.06622 2.07576 2.08388 2.08298 2.08332 2.07553 2.08385 2.15011 1.93160 1.85088 1.85709 1.88544 1.74647 2.01873 2.02149 1.92443 1.93437 2.05245 2.03132 1.82655 1.91821 1.89995 1.90528 1.87546 1.90999 1.96735 1.89687 1.89428 1.91295 1.88183 2.05930 2.06012 2.16331 2.05170 2.11811 2.11318 2.05387 2.10514 2.12384 2.16178 1.91695 2.20332 2.15688 1.91250 2.21272 2.06984 2.11640 2.09694 2.09462 2.10450 2.08406 2.11050 2.06687 2.10579 1.82833 1.92406 1.91174 1.94393 1.94335 1.91104 1.92016 1.82568 1.92245 1.94276 1.90882 1.94279 -0.33193 1.97146 -2.70800 -0.40461 1.61470 -2.36509 -2.86443 0.24615 -0.52846 2.58212 1.40995 -1.76266 -0.04007 -3.13340 3.10846 1.01534 -1.08858 0.03571 -3.05872 -1.07663 3.11832 1.02889 1.19454 -2.99115 -0.98201 -1.04590 1.05160 3.06074 2.71998 -1.45352 0.63148 -1.32749 0.78219 2.86719 -2.65925 0.53204 1.56626 -1.52564 -0.47612 2.71516 -2.66183 0.52882 1.46786 -1.62467 -0.58324 2.60741 3.12307 0.00238 0.01448 -3.10621 -3.12416 -0.01000 -0.01558 3.09858 -3.14044 -0.00080 -0.01968 3.11996 0.00296 3.13999 -3.11088 0.02615 -0.00488 3.12856 3.13872 -0.01103 -3.13965 0.00990 0.00645 -3.12719 0.00006 0.00004 0.00003 -0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00006 0.00006 -0.00001 -0.00003 0.00008 -0.00027 0.00005 -0.00004 0.00008 -0.00002 0.00003 0.00004 0.00005 0.00010 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00024 0.00003 0.00017 -0.00001 0.00013 0.00002 0.00001 0.00000 -0.00012 -0.00004 0.00003 -0.00004 -0.00005 0.00000 -0.00003 0.00010 0.00003 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00003 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0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00002 -0.00016 0.00006 -0.00001 -0.00007 -0.00004 0.00005 0.00008 0.00021 0.00003 -0.00003 0.00001 -0.00004 0.00010 -0.00010 0.00011 0.00007 -0.00003 -0.00009 0.00001 -0.00007 0.00004 -0.00007 0.00004 -0.00009 0.00003 0.00006 0.00002 -0.00005 0.00004 -0.00005 0.00014 -0.00010 -0.00005 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00007 0.00002 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00140 -0.00101 -0.00135 -0.00096 -0.00136 -0.00097 -0.00043 -0.00028 -0.00035 -0.00019 -0.00051 -0.00035 -0.00028 -0.00002 -0.00068 -0.00072 -0.00070 0.00007 0.00016 0.00049 0.00049 0.00051 0.00010 0.00005 -0.00007 -0.00024 -0.00029 -0.00041 -0.00024 -0.00023 -0.00030 0.00009 0.00010 0.00003 0.00165 0.00191 0.00169 0.00196 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0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00067 -0.00044 -0.00052 -0.00028 -0.00063 -0.00039 0.00005 0.00017 0.00010 0.00022 0.00018 0.00030 -0.00029 -0.00002 -0.00060 -0.00061 -0.00063 0.00002 0.00003 0.00064 0.00061 0.00065 -0.00017 -0.00024 -0.00029 -0.00031 -0.00037 -0.00042 -0.00012 -0.00014 -0.00020 0.00006 0.00004 -0.00002 0.00130 0.00157 0.00137 0.00165 0.00136 0.00163 -0.00072 -0.00070 -0.00077 -0.00075 -0.00062 -0.00061 0.00012 0.00007 0.00000 -0.00005 -0.00013 -0.00008 -0.00001 0.00005 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00004 3.41011 3.40955 3.08768 3.07796 3.63020 3.56433 2.61999 2.80812 2.62487 2.80913 2.36714 2.36707 2.79151 2.81059 2.90256 2.09642 2.08246 2.88329 2.09617 2.08463 2.65009 2.65165 2.66364 2.06722 2.66750 2.06778 2.67559 2.66708 2.06621 2.07575 2.08388 2.08297 2.08331 2.07552 2.08384 2.15009 1.93142 1.85092 1.85710 1.88549 1.74658 2.01868 2.02146 1.92448 1.93432 2.05262 2.03138 1.82649 1.91818 1.89991 1.90535 1.87546 1.91013 1.96738 1.89688 1.89418 1.91294 1.88176 2.05938 2.06008 2.16328 2.05164 2.11812 2.11324 2.05393 2.10512 2.12380 2.16169 1.91707 2.20329 2.15676 1.91247 2.21287 2.06980 2.11637 2.09701 2.09454 2.10452 2.08412 2.11050 2.06683 2.10582 1.82827 1.92408 1.91170 1.94396 1.94336 1.91106 1.92020 1.82565 1.92241 1.94279 1.90882 1.94279 -0.33260 1.97103 -2.70852 -0.40489 1.61407 -2.36548 -2.86438 0.24632 -0.52835 2.58234 1.41013 -1.76236 -0.04036 -3.13342 3.10787 1.01473 -1.08920 0.03573 -3.05869 -1.07599 3.11893 1.02954 1.19436 -2.99139 -0.98230 -1.04620 1.05123 3.06032 2.71986 -1.45366 0.63128 -1.32744 0.78223 2.86716 -2.65795 0.53361 1.56763 -1.52399 -0.47476 2.71680 -2.66255 0.52812 1.46709 -1.62542 -0.58387 2.60680 3.12319 0.00245 0.01448 -3.10626 -3.12429 -0.01008 -0.01559 3.09862 -3.14046 -0.00080 -0.01966 3.12001 0.00297 3.14004 -3.11093 0.02613 -0.00488 3.12858 3.13869 -0.01104 -3.13963 0.00990 0.00643 -3.12722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.005348 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.574138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 19 19 21 21 21 22 22 22 18 20 4 5 10 13 16 21 17 22 16 17 11 12 16 23 24 17 25 26 14 15 18 27 19 28 20 20 29 30 31 32 33 34 35 1.8044 1.8042 1.6339 1.6288 1.921 1.8864 1.3864 1.486 1.389 1.4865 1.2526 1.2526 1.4772 1.4873 1.536 1.1093 1.102 1.5258 1.1092 1.1031 1.4024 1.4032 1.4096 1.0939 1.4116 1.0942 1.4159 1.4114 1.0934 1.0984 1.1027 1.1023 1.1024 1.0983 1.1027 -DE/DX = 0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 4 5 5 10 16 17 3 3 11 10 10 10 16 16 23 10 10 10 17 17 25 3 3 14 13 13 18 13 13 19 6 6 8 7 7 9 1 1 14 15 15 20 2 2 18 6 6 6 30 30 31 7 7 7 33 33 34 3 3 3 3 3 3 6 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 10 13 10 13 13 21 22 11 12 12 16 23 24 23 24 24 17 25 26 25 26 26 14 15 15 18 27 27 19 28 28 8 11 11 9 12 12 14 20 20 20 29 29 18 19 19 30 31 32 31 32 32 33 34 35 34 35 35 123.192 110.6724 106.0473 106.4034 108.0276 100.0652 115.665 115.8227 110.262 110.8314 117.5968 116.3858 104.6537 109.9055 108.8592 109.1644 107.4557 109.4346 112.7208 108.6826 108.5343 109.6041 107.8209 117.9893 118.0361 123.9487 117.5536 121.3588 121.0765 117.6782 120.6155 121.687 123.8608 109.8334 126.2411 123.5801 109.578 126.7795 118.5933 121.2605 120.1461 120.0127 120.5788 119.408 120.9226 118.4232 120.6526 104.7554 110.2406 109.5344 111.379 111.3456 109.4944 110.0168 104.604 110.1482 111.3121 109.3671 111.3138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 5 5 13 13 4 4 5 5 10 10 21 21 16 16 16 22 22 17 17 17 3 3 3 12 12 12 3 3 3 11 11 11 10 10 23 23 24 24 10 10 25 25 26 26 3 3 15 15 3 3 14 14 13 13 27 27 13 13 28 28 1 1 14 14 15 15 29 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 10 10 10 10 10 10 13 13 13 13 13 13 16 16 21 21 21 17 17 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 11 12 11 12 14 15 14 15 14 15 8 11 30 31 32 9 12 33 34 35 16 23 24 16 23 24 17 25 26 17 25 26 6 8 6 8 6 8 7 9 7 9 7 9 18 27 18 27 19 28 19 28 1 20 1 20 20 29 20 29 2 19 2 19 2 18 2 -19.0182 112.9565 -155.157 -23.1824 92.5154 -135.5099 -164.1198 14.1032 -30.2784 147.9446 80.7843 -100.9928 -2.2957 -179.5305 178.1018 58.175 -62.3708 2.0461 -175.2516 -61.6866 178.6667 58.9512 68.4421 -171.38 -56.265 -59.9256 60.2523 175.3674 155.8434 -83.2806 36.1809 -76.0598 44.8161 164.2776 -152.3636 30.4834 89.74 -87.4129 -27.2796 155.5674 -152.5118 30.2991 84.1023 -93.0868 -33.4174 149.3935 178.9389 0.1362 0.8297 -177.973 -179.0012 -0.573 -0.8929 177.5353 -179.934 -0.046 -1.1278 178.7603 0.1698 179.9084 -178.2405 1.4981 -0.2797 179.2531 179.8353 -0.632 -179.8887 0.567 0.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.10249999999985 AuxInfo=1/0/N:21,22,15,19,14,11,12,13,20,18,16,17,2,1,10,8,9,4,5,6,7,3/E:(1,2)(6,7)(11,12)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:35ClClSO1O1OOO1O1NCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3;;;;;s3;s10;s10;s3;s13;s13;s6s8s11;s7s9s12;s1s14;s15;s2s18s19;s6;s7;s11;s11;s12;s12;s14;s15;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106297 0.000000 5.400718 6.228849 0.000000 6.538312 6.817621 1.444443 0.000000 5.460642 6.850785 1.443535 2.525557 0.000000 9.100928 9.279254 4.403328 3.756091 5.411903 0.000000 5.688032 7.851493 4.592824 5.834665 4.432267 6.391204 0.000000 8.707646 9.610163 3.822620 3.671535 4.261279 2.267092 5.114093 0.000000 6.643496 8.024520 4.642809 5.491072 5.105033 4.869633 2.265612 4.207501 0.000000 5.779304 6.795693 1.740678 2.570269 2.554982 3.631268 3.419172 2.957445 2.964452 0.000000 6.874293 7.426860 2.754402 2.873164 3.823191 2.343945 4.343691 2.467601 3.062958 1.472511 0.000000 6.154609 7.726454 2.749715 3.745629 2.822125 4.382768 2.342256 2.991243 2.469077 1.478207 2.484502 0.000000 3.984648 4.492908 1.735978 2.585440 2.600145 5.498825 4.953329 5.338035 5.066684 2.693224 3.614604 3.776945 0.000000 2.693339 3.998597 2.715240 3.866773 3.013833 6.609570 4.518393 6.197481 5.113281 3.341288 4.490661 4.011806 1.396840 0.000000 4.501962 3.985532 2.712489 2.891367 3.803256 5.633827 6.147329 5.996490 5.905010 3.611129 4.081921 4.911894 1.399117 2.431168 0.000000 8.230001 8.819699 3.476806 3.197294 4.303658 1.371125 5.161297 1.208129 3.915641 2.512356 1.522341 3.061316 4.756773 5.726105 5.213535 0.000000 6.077182 7.764071 3.935118 4.974502 4.128734 5.062279 1.374229 3.978929 1.207322 2.423763 3.066358 1.519384 4.487171 4.432206 5.541620 3.886468 0.000000 1.709207 2.696851 4.010462 4.989353 4.379191 7.655800 5.439112 7.473329 5.982326 4.566880 5.552179 5.275326 2.409521 1.398933 2.792771 6.892873 5.453367 0.000000 4.002274 2.691968 4.016420 4.284620 4.961974 6.835552 6.858789 7.311719 6.678011 4.775135 5.233645 5.994506 2.424704 2.817865 1.397722 6.478215 6.394178 2.432842 0.000000 2.699665 1.710271 4.518583 5.153384 5.185468 7.750466 6.543116 7.955718 6.703400 5.159169 5.863683 6.137736 2.782653 2.428695 2.410749 7.213352 6.346661 1.402763 1.398103 0.000000 10.459840 10.650926 5.505926 4.708586 6.345597 1.454750 7.479416 2.701042 6.015954 4.872801 3.713746 5.425562 6.763766 7.906162 6.897938 2.408476 6.183452 9.005885 8.138467 9.104902 0.000000 6.081475 8.303571 5.921655 7.153424 5.835781 7.411653 1.453487 6.297153 2.701238 4.670096 5.403102 3.711710 6.052791 5.461693 7.149581 6.279830 2.412878 6.124831 7.674201 7.208052 8.513529 0.000000 7.050238 7.663656 3.685411 3.972681 4.664893 2.794665 4.059604 3.012182 2.292311 2.124571 1.129275 2.725938 4.287463 4.943758 4.743755 2.155428 2.712906 5.878861 5.718160 6.215219 4.131103 4.875321 0.000000 6.802538 6.884291 2.864612 2.651753 4.187755 2.426600 5.193551 3.287570 3.890410 2.131334 1.117380 3.437975 3.371078 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4.386974 7.453041 5.278092 6.423560 3.905059 3.808362 5.307134 2.174882 3.457784 1.094218 4.392110 6.312451 3.932893 2.193753 3.447305 5.450608 8.648344 4.714098 2.997495 5.742020 5.540759 4.351713 0.000000 4.981429 2.877770 5.012392 5.025471 6.163173 6.586538 9.005762 7.676283 7.864679 5.788169 5.792402 7.200557 3.410573 3.936621 2.181385 6.686387 7.923010 3.441053 1.093398 2.168643 7.721346 10.024110 6.437619 4.845857 7.863828 7.338110 5.030237 2.542728 0.000000 10.856748 10.345208 6.042175 4.888497 7.364517 2.060668 8.405712 3.807158 6.986943 5.727232 4.450931 6.457200 6.963669 8.273399 6.596796 3.307943 7.188837 9.158643 7.692764 8.898363 1.098443 9.355477 4.852326 4.360330 5.980625 7.308450 8.729730 5.683091 7.763997 0.000000 10.990113 11.010722 5.866817 4.982620 6.935958 2.134996 7.300893 2.691289 6.139936 5.260641 4.125581 5.584181 7.149791 8.342172 7.137978 2.712857 6.233088 9.412269 8.374501 9.421760 1.102744 8.202912 4.378298 4.489443 4.883942 6.466793 8.577910 6.379393 8.662047 1.818171 0.000000 10.357581 10.226641 5.059454 3.808715 6.143546 2.125722 7.697988 2.766177 6.740403 5.067493 4.136191 5.608990 6.331386 7.632700 6.208356 2.732052 6.620585 8.690363 7.483402 8.621642 1.102267 8.827831 4.799093 4.291353 4.991905 6.293256 7.953052 5.335913 7.731615 1.817415 1.800642 0.000000 7.672040 9.785522 6.567401 7.866996 6.474178 7.763062 2.132401 6.655828 2.737733 4.991510 5.679669 4.155373 7.040207 6.695331 8.099527 6.632496 2.739200 7.511992 8.777902 8.508022 8.883644 1.102444 5.034590 6.411595 4.759145 4.338388 6.078260 8.568565 9.689775 9.678056 8.682600 9.281836 0.000000 8.648763 11.013213 7.031922 8.299515 6.597058 8.394573 2.058994 6.834987 3.807747 5.657284 6.476136 4.437065 7.842197 7.525681 9.030056 7.135631 3.310505 8.510322 9.856606 9.618520 9.324699 1.098321 5.983266 7.369563 4.761672 4.391171 6.745634 9.444124 10.826279 10.238193 9.008932 9.587668 1.817098 0.000000 9.063369 10.975547 6.845895 7.899241 6.812791 7.286683 2.134267 5.962430 2.727351 5.159799 5.585949 4.094477 7.708793 7.650110 8.714052 6.162953 2.721677 8.643225 9.591428 9.553526 8.185801 1.102724 4.878019 6.497895 4.277510 4.501216 7.079794 8.980609 10.459347 9.024799 7.782441 8.613920 1.799354 1.817347 0.000000 0.2692238 0.1220458 0.0966638 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= 249 249 251 251 251 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 72129 LenC2= 11704 LenP2D= 35164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.59D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 246 246 246 249 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2286.95968836524 -2286.79455035247 0.165138012775 -2287.40674390529 -0.612193552824 -2287.40475883833 0.001985066967 -2287.58645653342 -0.181697695090 -2287.64217553042 -0.055718997002 -2287.64660963405 -0.004434103630 -2287.64721900330 -0.000609369255 -2287.64730792617 -0.000088922865 -2287.64731000079 -0.000002074626 -2287.64728786487 0.000022135920 -2287.64728802753 -0.000000162659 -2287.64728792285 0.000000104679 -2287.64728845071 -0.000000527852 -2287.64728846890 -0.000000018194 -2287.64728847024 -0.000000001337 -2287.64728847040 -0.000000000164 -2287.64728847051 -0.000000000111 -2287.64728847050 0.000000000015 -2287.64728847 19 2.282119370117e+03 -1.012530559198e+04 3.193401424134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23143500e-01 -1.99959072e-01 -1.31004757e+00 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 17 17 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018506462 -0.044644762 0.004444097 -0.040968059 -0.003489087 -0.024245062 -0.006170640 -0.060500601 -0.105238648 0.035321078 0.186697905 -0.004100165 -0.002455732 -0.097056249 0.162966025 -0.010628189 0.004245067 -0.014610543 -0.007265307 -0.002224653 0.016891427 0.032675474 -0.023347833 0.054243692 0.025306596 0.012833718 -0.063789704 0.038414465 -0.019486602 -0.022588221 -0.011892674 -0.001230254 -0.015153284 0.004034182 -0.004912830 0.013259870 -0.049069790 -0.005922340 -0.025458039 0.004112972 -0.008040919 0.005480480 0.007366598 0.016183549 -0.002488371 -0.032391548 0.018296900 -0.044161779 -0.021156498 -0.006051378 0.060390220 0.019170358 0.026215209 0.002823321 0.001140876 0.004172139 -0.000570607 0.022703606 0.008149221 0.010971540 0.002623766 0.005038414 -0.004585666 -0.003385176 -0.006832784 0.001493782 -0.005495671 0.004672039 0.011412599 0.007627861 -0.004310140 0.005011146 -0.009892656 0.001688066 -0.004676141 0.003442061 0.004872513 -0.013643939 -0.000550198 0.001536632 -0.000381820 -0.000085809 -0.002480920 0.001456191 -0.000864147 0.000137988 -0.000579751 0.005079192 0.004770984 0.001208133 0.005491958 -0.000575684 0.002094279 0.002605892 0.003797325 0.004525892 -0.000880249 -0.001667346 -0.005637849 0.000154167 -0.006032207 -0.003167962 0.004387704 -0.004501077 -0.003595144 0.186697905 0.033576166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2287.73882099448 -2287.73882769965 -0.000006705161 -2287.73882237467 0.000005324974 -2287.73882821969 -0.000005845023 -2287.73882843877 -0.000000219073 -2287.73882844417 -0.000000005399 -2287.73882845060 -0.000000006438 -2287.73882845085 -0.000000000248 -2287.73882845092 -0.000000000067 -2287.73882845095 -0.000000000029 -2287.73882845 10 2.279764356501e+03 -9.949416296226e+03 3.107395388141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734207 -100.733085 -88.313317 -18.824551 -18.819296 -18.785939 -18.784330 -18.778920 -18.773087 -14.061518 -10.047872 -10.041811 -10.010145 -10.009690 -9.985280 -9.965813 -9.962605 -9.962036 -9.960986 -9.960267 -9.956537 -9.955419 -9.213094 -9.211952 -7.904538 -7.039312 -7.038243 -7.025091 -7.024284 -7.023867 -7.023149 -5.924574 -5.922673 -5.921518 -1.026496 -1.021227 -0.990421 -0.948608 -0.943516 -0.899585 -0.865280 -0.864146 -0.806881 -0.803655 -0.729348 -0.721539 -0.713336 -0.690016 -0.658369 -0.654434 -0.606484 -0.599119 -0.564330 -0.532620 -0.519167 -0.503427 -0.486741 -0.478740 -0.473285 -0.460163 -0.452222 -0.450343 -0.437133 -0.435292 -0.430841 -0.428014 -0.423123 -0.415968 -0.409139 -0.403235 -0.395221 -0.389070 -0.382318 -0.379886 -0.370671 -0.369216 -0.347269 -0.344693 -0.328668 -0.324647 -0.320091 -0.316388 -0.306118 -0.286691 -0.280800 -0.274433 -0.269895 -0.268656 -0.263608 -0.260986 -0.258137 -0.255184 -0.249603 -0.247251 -0.216669 -0.115254 -0.100272 -0.087157 -0.066916 -0.061495 -0.055889 -0.039809 -0.027920 -0.008020 0.004443 0.029072 0.035374 0.052536 0.076115 0.089234 0.093880 0.098955 0.108384 0.116789 0.123764 0.130623 0.134279 0.147684 0.154270 0.159684 0.161489 0.164729 0.168184 0.173958 0.175680 0.180765 0.190681 0.195937 0.203206 0.214606 0.220066 0.228018 0.235423 0.242353 0.249310 0.264417 0.265336 0.270462 0.279420 0.294738 0.300399 0.302960 0.307008 0.316292 0.318444 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6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74385 1.22399 0.97497 1.00972 1.09603 0.92162 1.79519 1.78906 1.80289 0.22771 0.22830 0.22739 0.82924 0.75039 0.92429 0.79706 0.68529 0.95735 0.74385 1.22400 0.97491 1.00986 1.09518 0.92169 1.78608 1.80358 1.79752 0.22854 0.22697 0.22789 0.71209 0.93721 0.85513 0.63143 0.94268 0.86128 0.74107 1.22731 0.97865 1.00419 1.14479 0.60239 1.79770 1.79598 1.79630 0.20971 0.20842 0.20936 0.70176 0.69488 0.68816 0.51544 0.31342 0.43087 1.13287 0.85888 0.98139 1.01479 1.19633 0.84984 1.21138 0.47307 0.29835 0.48942 1.13288 0.85887 0.98205 1.01904 1.22862 1.05549 0.97258 0.49929 0.41245 0.35791 1.13241 0.85927 0.95400 0.88748 1.16304 1.04134 1.20919 0.37183 0.22018 0.42311 1.13242 0.85926 0.95548 0.88680 1.23640 0.98576 1.18861 0.45297 0.16142 0.39863 1.13254 0.85915 0.97615 0.85877 1.10487 1.23073 1.04129 0.33598 0.42575 0.28220 1.13254 0.85916 0.97633 0.85718 1.03192 1.29190 1.05295 0.38261 0.44889 0.21345 1.15980 0.83045 0.85496 0.84427 1.05127 0.91819 0.91367 0.31847 0.18130 0.23307 1.17425 0.81410 0.73086 0.69439 0.88445 0.90661 0.87394 0.15335 0.16951 0.11881 1.17422 0.81414 0.72914 0.69618 0.93857 0.82311 0.91240 0.18446 0.07432 0.12733 1.17445 0.81391 0.75303 0.55474 0.80009 0.93295 0.83780 -0.00140 -0.03829 0.16934 1.17436 0.81402 0.75523 0.53317 0.86678 0.93325 0.82123 -0.01048 0.16548 0.16386 1.17438 0.81407 0.75594 0.54392 0.90123 0.92115 0.79465 0.09129 0.13440 0.12974 1.17469 0.81402 0.81292 0.22145 0.83364 0.79475 0.79439 0.09221 0.04816 0.09668 1.17467 0.81401 0.81114 0.21931 0.72878 0.82922 0.86798 0.16131 0.03699 0.05919 1.17445 0.81395 0.74364 0.66196 0.86219 0.81931 0.86678 0.03261 -0.06627 0.14086 1.17439 0.81408 0.75654 0.51802 0.87793 0.91310 0.82103 -0.00468 0.10576 0.19651 1.17447 0.81395 0.74669 0.66076 0.79662 0.92340 0.82257 0.03375 -0.02556 0.14196 1.17437 0.81433 0.75229 0.67832 0.81979 0.85196 0.95650 0.12132 0.15038 0.18664 1.17437 0.81433 0.75253 0.67633 0.95595 0.77637 0.89578 0.18744 0.11886 0.15010 0.49277 0.18904 0.50796 0.21590 0.49746 0.19618 0.49932 0.20057 0.50204 0.19522 0.50407 0.19443 0.50848 0.21890 0.51298 0.25207 0.50945 0.24787 0.50869 0.23567 0.50952 0.24401 0.51237 0.24737 0.50948 0.24596 Mulliken charges: 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 Cl Cl S O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.015656 0.020127 0.939594 -0.506317 -0.519170 -0.261866 -0.257765 -0.247435 -0.246915 -0.305445 -0.520263 -0.473865 0.003387 -0.216895 -0.260791 0.317092 0.297400 -0.049482 -0.172684 -0.088611 -0.505904 -0.502067 0.318190 0.276137 0.306365 0.300107 0.302735 0.301501 0.272619 0.234953 0.242684 0.255643 0.246463 0.240253 0.244568 0.00000 4.42262932e-01 3.80459478e-03 -1.33099960e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1241 0.0097 -3.3831 3.5649 -144.9349 -123.2045 -163.7648 -4.7990 -3.8817 -6.1439 -0.9668 20.7636 -19.7967 -4.7990 -3.8817 -6.1439 289.0571 -48.4987 77.8337 139.4368 32.8144 16.0160 59.1557 11.4978 -0.4654 3.1200 -9058.3135 -3005.8614 -1248.9351 270.0265 -497.2691 26.8695 49.5328 -364.5497 5.6524 -1741.7054 -1735.2319 -847.8935 -45.5770 -161.8736 62.4629 0 -2287.7388285 4.338E-9 2.282E-5 -0.718811,15.4372067,-14.7183957,-3.5679079,-2.8859826,-4.5678187 C01 [X(C12H13Cl2N1O6S1)] 0.4422629 0.0038046 -1.3309996 @ -0.000034386 -0.000045105 -0.000001992 -0.000030296 0.000004646 -0.000025929 -0.000076261 -0.000049495 0.000026634 0.000017040 0.000027705 -0.000014125 -0.000003287 0.000023551 -0.000048589 0.000017867 0.000008228 0.000011812 0.000019923 -0.000022772 0.000011657 0.000026380 -0.000008880 0.000004744 0.000002662 -0.000020559 0.000017490 0.000039770 0.000019174 -0.000009623 -0.000009962 -0.000004143 0.000038525 -0.000034125 0.000002264 -0.000032958 0.000030262 -0.000001654 0.000033584 -0.000015059 -0.000025234 0.000003214 -0.000000944 -0.000011587 -0.000007751 -0.000034789 0.000033278 -0.000017329 -0.000009566 0.000032388 -0.000010146 0.000043929 0.000097552 -0.000023513 -0.000015432 0.000012501 -0.000018796 0.000055890 -0.000038156 0.000037356 -0.000000282 -0.000011059 0.000000042 -0.000008754 0.000001528 0.000000269 0.000006140 -0.000010235 -0.000010446 -0.000000990 -0.000002535 -0.000014801 0.000010232 -0.000007202 0.000016156 0.000000264 -0.000000247 0.000018052 0.000001319 0.000005124 0.000000903 0.000003881 0.000002643 -0.000003826 0.000004458 -0.000001888 -0.000006268 -0.000001780 -0.000006025 -0.000003917 -0.000000828 -0.000002438 0.000003582 -0.000003955 -0.000000714 -0.000002406 0.000003595 -0.000001100 0.000005700 -0.000002971 0.000001039 0.000008944 0.000000052 -0.000000594 0.000013752 357.10249999999985 AuxInfo=1/0/N:21,22,15,19,14,11,12,13,20,18,16,17,2,1,10,8,9,4,5,6,7,3/E:(1,2)(6,7)(11,12)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:35ClClSO1O1OOO1O1NCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3;;;;;s3;s10;s10;s3;s13;s13;s6s8s11;s7s9s12;s1s14;s15;s2s18s19;s6;s7;s11;s11;s12;s12;s14;s15;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000257596 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H13Cl2NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.10249999999985 0 1 AuxInfo=1/0/N:21,22,15,19,14,11,12,13,20,18,16,17,2,1,10,8,9,4,5,6,7,3/E:(1,2)(6,7)(11,12)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:35ClClSO1O1OOO1O1NCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3;;;;;s3;s10;s10;s3;s13;s13;s6s8s11;s7s9s12;s1s14;s15;s2s18s19;s6;s7;s11;s11;s12;s12;s14;s15;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2440.inp" -scrdir="/scratch/" chk=000257596-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 000257596 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 35 35 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000215 0.000060 0.094399 0.028662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716758e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2274.5177410769 270 616 270 95 95 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.10249999999985 AuxInfo=1/0/N:21,22,15,19,14,11,12,13,20,18,16,17,2,1,10,8,9,4,5,6,7,3/E:(1,2)(6,7)(11,12)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:35ClClSO1O1OOO1O1NCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3;;;;;s3;s10;s10;s3;s13;s13;s6s8s11;s7s9s12;s1s14;s15;s2s18s19;s6;s7;s11;s11;s12;s12;s14;s15;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279422 0.000000 5.585207 6.459504 0.000000 6.832211 7.074383 1.633913 0.000000 5.583138 7.133388 1.628842 2.869971 0.000000 9.023767 8.891122 4.253453 3.461838 5.612461 0.000000 7.443411 9.516945 5.023893 6.250689 4.761960 6.493112 0.000000 8.942087 9.605372 3.679533 3.342651 4.459803 2.329474 4.968785 0.000000 7.312019 8.670452 4.751953 5.721586 5.248493 5.073030 2.328684 4.323038 0.000000 6.043475 7.074222 1.921050 2.928527 2.847957 3.687905 3.621700 3.011632 2.867090 0.000000 7.026667 7.491273 2.799645 3.050962 4.081543 2.392994 4.509268 2.490600 3.087791 1.477187 0.000000 6.737440 8.258551 2.816827 3.884344 2.974598 4.492995 2.382757 3.043433 2.487095 1.487274 2.535656 0.000000 4.066053 4.573344 1.886375 2.816399 2.848389 5.219169 5.956047 5.277833 5.393863 2.918133 3.636800 4.097790 0.000000 2.770804 4.118552 2.829841 4.088612 3.148597 6.438592 5.846166 6.277572 5.567593 3.557634 4.555551 4.452046 1.402357 0.000000 4.643666 4.092452 2.831184 3.035249 4.060434 5.101452 7.113326 5.733332 6.204932 3.782719 4.010385 5.150532 1.403185 2.476557 0.000000 8.338695 8.697473 3.361526 2.977190 4.531483 1.386426 5.197050 1.252609 4.051185 2.560854 1.535972 3.150930 4.627457 5.712005 4.884547 0.000000 7.038995 8.700408 4.144963 5.255943 4.317766 5.228606 1.388958 3.996908 1.252594 2.459703 3.170953 1.525793 5.045149 5.163384 6.058700 3.992387 0.000000 1.804425 2.808075 4.140132 5.202940 4.523214 7.403369 6.965955 7.525755 6.524954 4.777932 5.599211 5.747646 2.404629 1.409563 2.839347 6.835373 6.286160 0.000000 4.127338 2.769665 4.144044 4.433407 5.196999 6.287170 8.052127 7.084113 7.073454 4.948615 5.170988 6.301881 2.408651 2.843405 1.411585 6.168560 7.035827 2.456518 0.000000 2.812898 1.804167 4.655627 5.338932 5.380925 7.333088 7.982350 7.869800 7.208695 5.353999 5.853498 6.548438 2.769409 2.448735 2.444915 7.025116 7.128465 1.415912 1.411379 0.000000 10.369870 10.178671 5.300930 4.237270 6.510354 1.486032 7.485149 2.744738 6.253200 4.944018 3.776322 5.529563 6.444291 7.714415 6.286192 2.432101 6.327880 8.719674 7.498556 8.620805 0.000000 8.209357 10.338593 6.406796 7.627006 6.208239 7.495416 1.486546 6.119078 2.745465 4.861005 5.556659 3.765941 7.166500 6.948905 8.271082 6.290541 2.436757 7.922557 9.096572 8.935188 8.488816 0.000000 7.377621 7.932064 3.754448 4.157914 4.882390 2.895438 4.174955 2.995103 2.318243 2.059572 1.109344 2.733530 4.426135 5.145786 4.821056 2.165968 2.793635 6.100192 5.832607 6.394115 4.237153 4.978804 0.000000 6.704940 6.725148 2.930191 2.974660 4.441232 2.445262 5.421309 3.313517 3.860871 2.122475 1.101980 3.462925 3.255176 4.299440 3.274034 2.164456 4.073139 5.151587 4.341949 5.163068 3.913329 6.425671 1.782810 0.000000 7.766360 9.164443 3.254958 3.932260 3.394575 4.177644 2.833591 2.283281 3.022330 2.171806 2.760498 1.109224 4.826788 5.360696 5.771031 2.794162 2.152761 6.694214 7.026590 7.417878 4.969518 4.160048 2.999140 3.801096 0.000000 6.310771 8.160719 2.767019 4.066177 2.321878 5.373435 2.469446 3.821041 3.298747 2.116582 3.437263 1.103115 4.017582 4.140554 5.251769 4.036146 2.162024 5.482713 6.359212 6.450884 6.360293 3.941727 3.760336 4.230907 1.787789 0.000000 2.910822 4.993111 2.949111 4.443307 2.742194 6.814905 5.174044 6.282544 5.302464 3.522736 4.771380 4.058050 2.181728 1.093926 3.462965 5.898354 4.717729 2.185269 3.937033 3.446984 8.059827 6.284464 5.286976 4.761013 5.005886 3.529508 0.000000 5.736928 4.963330 2.937565 2.541420 4.354866 4.386975 7.453041 5.278092 6.423560 3.905060 3.808363 5.307134 2.174882 3.457784 1.094218 4.392110 6.312452 3.932893 2.193753 3.447305 5.450608 8.648344 4.714098 2.997496 5.742020 5.540759 4.351713 0.000000 4.981429 2.877770 5.012393 5.025471 6.163173 6.586538 9.005761 7.676282 7.864678 5.788169 5.792401 7.200556 3.410574 3.936621 2.181385 6.686386 7.923010 3.441052 1.093398 2.168643 7.721345 10.024109 6.437619 4.845856 7.863828 7.338110 5.030236 2.542728 0.000000 10.856748 10.345208 6.042175 4.888497 7.364516 2.060667 8.405711 3.807158 6.986943 5.727232 4.450931 6.457200 6.963670 8.273398 6.596796 3.307943 7.188837 9.158643 7.692764 8.898363 1.098442 9.355477 4.852326 4.360330 5.980625 7.308449 8.729730 5.683091 7.763997 0.000000 10.990113 11.010722 5.866817 4.982620 6.935959 2.134996 7.300893 2.691290 6.139937 5.260641 4.125582 5.584181 7.149791 8.342172 7.137977 2.712858 6.233088 9.412268 8.374501 9.421760 1.102745 8.202913 4.378298 4.489442 4.883943 6.466793 8.577910 6.379394 8.662047 1.818170 0.000000 10.357581 10.226641 5.059454 3.808715 6.143546 2.125722 7.697987 2.766177 6.740403 5.067493 4.136191 5.608990 6.331386 7.632700 6.208355 2.732052 6.620585 8.690363 7.483402 8.621642 1.102267 8.827831 4.799093 4.291353 4.991905 6.293256 7.953052 5.335913 7.731615 1.817415 1.800641 0.000000 7.672040 9.785522 6.567401 7.866996 6.474177 7.763062 2.132401 6.655828 2.737733 4.991509 5.679668 4.155373 7.040207 6.695331 8.099526 6.632496 2.739200 7.511992 8.777902 8.508022 8.883643 1.102443 5.034591 6.411596 4.759145 4.338388 6.078260 8.568566 9.689774 9.678056 8.682600 9.281836 0.000000 8.648763 11.013213 7.031921 8.299514 6.597058 8.394573 2.058994 6.834987 3.807747 5.657284 6.476136 4.437065 7.842197 7.525681 9.030056 7.135631 3.310505 8.510322 9.856606 9.618520 9.324699 1.098321 5.983267 7.369563 4.761671 4.391171 6.745635 9.444124 10.826279 10.238193 9.008932 9.587667 1.817098 0.000000 9.063368 10.975547 6.845894 7.899241 6.812790 7.286684 2.134268 5.962430 2.727352 5.159799 5.585948 4.094477 7.708793 7.650110 8.714051 6.162953 2.721677 8.643225 9.591428 9.553525 8.185801 1.102724 4.878019 6.497895 4.277510 4.501217 7.079794 8.980609 10.459346 9.024799 7.782442 8.613920 1.799354 1.817348 0.000000 C12H13Cl2NO6S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.10249999999985 AuxInfo=1/0/N:21,22,15,19,14,11,12,13,20,18,16,17,2,1,10,8,9,4,5,6,7,3/E:(1,2)(6,7)(11,12)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:35ClClSO1O1OOO1O1NCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3;;;;;s3;s10;s10;s3;s13;s13;s6s8s11;s7s9s12;s1s14;s15;s2s18s19;s6;s7;s11;s11;s12;s12;s14;s15;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2692237 0.1220458 0.0966639 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= 14535 NPrTT= 72129 LenC2= 11704 LenP2D= 35164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.59D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 246 247 247 250 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2287.00295201831 -2286.33657511637 0.666376901948 -2287.05286534893 -0.716290232568 -2287.03602708275 0.016838266188 -2287.62876149771 -0.592734414959 -2287.61532977538 0.013431722327 -2287.64325647869 -0.027926703313 -2287.73680006947 -0.093543590774 -2287.73765215083 -0.000852081361 -2287.73843337186 -0.000781221031 -2287.73850157981 -0.000068207954 -2287.73851308629 -0.000011506479 -2287.73872770667 -0.000214620382 -2287.73871973290 0.000007973774 -2287.73872856144 -0.000008828543 -2287.73872838910 0.000000172346 -2287.73872870106 -0.000000311960 -2287.73872873743 -0.000000036378 -2287.73872873929 -0.000000001854 -2287.73872873966 -0.000000000373 -2287.73872873959 0.000000000071 -2287.73872873965 -0.000000000057 -2287.73872874 22 2.279764783677e+03 -9.949417252451e+03 3.107395998957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211182. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.43D+02 7.32D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 3.40D+02 3.32D+00. 105 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 8.35D-01 1.27D-01. 105 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.31D-03 4.04D-03. 96 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.05D-07 4.26D-05. 18 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.91D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.05D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.359 8.217 223.081 -17.275 16.526 146.696 396.938 24.463 456.379 -49.733 60.944 339.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3326.800S 2018-02-23T00:26:46.000+01:00 -100.73421 -100.73308 -88.31330 -18.82455 -18.81929 -18.78592 -18.78431 -18.77891 -18.77308 -14.06151 -10.04787 -10.04180 -10.01014 -10.00969 -9.98528 -9.96581 -9.96261 -9.96204 -9.96098 -9.96026 -9.95654 -9.95541 -9.21310 -9.21195 -7.90452 -7.03931 -7.03824 -7.02509 -7.02429 -7.02387 -7.02315 -5.92456 -5.92266 -5.92150 -1.02649 -1.02122 -0.99041 -0.94861 -0.94351 -0.89957 -0.86528 -0.86414 -0.80688 -0.80365 -0.72935 -0.72154 -0.71334 -0.69002 -0.65837 -0.65443 -0.60648 -0.59912 -0.56433 -0.53262 -0.51916 -0.50342 -0.48673 -0.47874 -0.47328 -0.46016 -0.45222 -0.45034 -0.43713 -0.43529 -0.43084 -0.42802 -0.42312 -0.41597 -0.40913 -0.40323 -0.39522 -0.38907 -0.38232 -0.37989 -0.37067 -0.36921 -0.34726 -0.34469 -0.32867 -0.32465 -0.32009 -0.31638 -0.30612 -0.28669 -0.28079 -0.27443 -0.26989 -0.26865 -0.26360 -0.26097 -0.25812 -0.25518 -0.24960 -0.24725 -0.21666 -0.11525 -0.10027 -0.08716 -0.06691 -0.06150 -0.05589 -0.03980 -0.02791 -0.00800 0.00445 0.02907 0.03537 0.05254 0.07612 0.08924 0.09388 0.09896 0.10838 0.11680 0.12376 0.13063 0.13429 0.14770 0.15428 0.15969 0.16149 0.16473 0.16819 0.17396 0.17568 0.18078 0.19068 0.19592 0.20321 0.21461 0.22006 0.22802 0.23544 0.24236 0.24932 0.26442 0.26535 0.27047 0.27942 0.29474 0.30043 0.30296 0.30703 0.31629 0.31845 0.32827 0.33425 0.33892 0.34532 0.35034 0.35475 0.36085 0.36695 0.37205 0.37888 0.38610 0.39973 0.40120 0.41206 0.42290 0.43902 0.45125 0.46667 0.47440 0.47581 0.48625 0.49333 0.49619 0.51439 0.52302 0.55790 0.57067 0.58113 0.58744 0.59734 0.61961 0.62749 0.62843 0.63440 0.66211 0.66587 0.67594 0.68390 0.69097 0.69726 0.70336 0.71486 0.72077 0.73002 0.74972 0.75121 0.76988 0.79505 0.80913 0.81289 0.81823 0.81957 0.83774 0.84594 0.85420 0.86266 0.87100 0.88252 0.89707 0.90425 0.92670 0.95075 0.96999 0.97328 0.98607 1.01007 1.01485 1.02576 1.03728 1.03863 1.04985 1.07555 1.07991 1.09601 1.11940 1.13825 1.15031 1.18870 1.20174 1.25198 1.26659 1.28648 1.33590 1.39502 1.40235 1.45639 1.56271 1.62357 1.67108 1.69698 1.73180 5.06172 5.12750 5.16225 5.82930 5.83141 5.86591 5.86993 5.89385 5.93109 7.40073 8.71942 8.88309 22.21199 22.35294 22.37728 22.47574 22.49097 22.49785 22.52696 22.58063 22.59152 22.62444 22.64670 22.73226 31.44155 41.42307 41.42870 41.48172 41.49539 41.51686 41.54090 191.64850 217.61171 217.79643 1-A. Mulliken charges: 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 Cl Cl S O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.015678 0.020137 0.940014 -0.506408 -0.519251 -0.261914 -0.257778 -0.247514 -0.246942 -0.305591 -0.520321 -0.473765 0.003207 -0.216833 -0.260813 0.317265 0.297426 -0.049525 -0.172579 -0.088693 -0.505901 -0.502020 0.318243 0.276142 0.306337 0.300079 0.302722 0.301487 0.272595 0.234953 0.242684 0.255637 0.246451 0.240239 0.244551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O O O O O O N C C C C C C C C C C C C 0.015678 0.020137 0.940014 -0.506408 -0.519251 -0.261914 -0.257778 -0.247514 -0.246942 -0.305591 0.074064 0.132651 0.003207 0.085889 0.040674 0.317265 0.297426 -0.049525 0.100016 -0.088693 0.227372 0.229222 0.00000 -3.19827276e-01 -3.18933770e-02 -1.36536037e+00 2.55359146e+02 8.21733124e+00 2.23081073e+02 -1.72745355e+01 1.65258369e+01 1.46695753e+02 -8.7514 -4.9442 -3.0614 0.0014 0.0016 0.0020 5.6590 16.2170 22.0320 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 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|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 4.9093 16.1503 21.9390 27.5215 36.3363 51.8543 65.1499 79.1456 89.3841 92.2069 105.1480 123.9496 142.3262 153.1056 163.6291 182.4806 185.7327 209.9177 211.1234 215.7605 239.8518 255.5441 269.9826 290.0822 304.4355 330.8900 343.7465 376.7847 393.9865 428.2193 433.0469 442.6534 479.7751 499.0623 531.2645 550.9421 560.1602 584.2744 650.8943 683.9759 695.8096 698.6657 745.0348 798.1229 832.2853 834.0984 841.5402 856.7496 884.4502 932.3386 944.5915 952.2909 967.7229 969.9351 994.4536 1022.3236 1063.3477 1111.1187 1113.6651 1114.5588 1116.1405 1134.7744 1148.7745 1149.8780 1166.0119 1173.2330 1226.2514 1240.6033 1260.7281 1326.2594 1343.1182 1362.6141 1373.5837 1416.4795 1421.8290 1422.7527 1431.7233 1452.3682 1453.2584 1462.0576 1462.8327 1463.1666 1561.5544 1582.9467 1634.9451 1643.0056 2975.5042 2982.1804 3009.2289 3009.4116 3072.9201 3084.1165 3113.3614 3114.7155 3155.0404 3156.6439 3161.4744 3168.5936 3179.6810 6.9469 7.6302 4.6778 8.7279 5.8083 5.4785 4.0761 1.1646 1.2529 6.6814 9.4278 5.8435 4.0067 4.7442 5.9164 17.1413 9.8354 7.1600 4.7824 12.8038 5.0467 4.8915 3.6233 4.3841 7.9951 5.6292 7.2016 8.6830 7.3267 7.5714 5.2563 3.4090 6.5099 3.8693 6.0081 3.8640 5.3346 4.8317 7.3338 5.1637 5.6071 3.9413 9.0736 15.4091 1.3403 5.7795 6.3714 5.4521 1.4500 10.2401 6.8824 2.2486 1.3787 4.6807 8.4349 2.1858 2.3462 2.3007 1.2666 1.5551 3.2716 1.3144 1.4347 1.4423 4.5421 4.8190 1.3047 1.2895 1.2108 1.3782 1.4675 3.3116 10.0247 1.1063 1.1862 1.1565 2.3545 1.0494 1.0500 1.0710 1.0562 1.0505 6.8312 8.7263 8.7467 8.5305 1.0643 1.0657 1.0294 1.0292 1.0941 1.0952 1.1049 1.1049 1.1053 1.1051 1.0894 1.0931 1.0972 0.0001 0.0012 0.0013 0.0039 0.0045 0.0087 0.0102 0.0043 0.0059 0.0335 0.0614 0.0529 0.0478 0.0655 0.0933 0.3363 0.1999 0.1859 0.1256 0.3512 0.1711 0.1882 0.1556 0.2174 0.4366 0.3631 0.5014 0.7263 0.6701 0.8180 0.5808 0.3936 0.8829 0.5678 0.9991 0.6910 0.9862 0.9718 1.8306 1.4233 1.5994 1.1335 2.9674 5.7832 0.5470 2.3691 2.6585 2.3579 0.6683 5.2445 3.6181 1.2014 0.7607 2.5945 4.9147 1.3460 1.5630 1.6735 0.9255 1.1382 2.4013 0.9972 1.1155 1.1236 3.6384 3.9082 1.1559 1.1693 1.1339 1.4283 1.5598 3.6227 11.1437 1.3077 1.4129 1.3793 2.8435 1.3043 1.3066 1.3488 1.3316 1.3251 9.8143 12.8828 13.7752 13.5675 5.5520 5.5843 5.4924 5.4918 6.0869 6.1375 6.3102 6.3158 6.4825 6.4879 6.4152 6.4663 6.5359 0.2581 0.0444 1.8334 0.6183 1.2769 1.2245 0.8578 0.4942 0.5134 4.3468 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