Gaussian 09 GINC-KIMIK2031 CBGUSER 000106350 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.6668999999998 0 1 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11310.inp" -scrdir="/scratch/" chk=000106350.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106350 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 35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 19 3 4 9 11 23 32 23 10 10 12 24 16 13 14 15 17 16 25 18 26 20 23 19 21 27 19 28 22 29 22 30 31 1.7286 1.4511 1.4504 1.7214 1.7699 1.3601 0.981 1.2337 1.2531 1.253 1.4307 1.0277 1.4236 1.3831 1.3829 1.3949 1.3948 1.3949 1.0859 1.3949 1.0855 1.3949 1.4572 1.3948 1.3949 1.0863 1.3949 1.0871 1.3948 1.0868 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 23 2 2 12 7 7 8 2 2 13 9 9 15 11 11 16 11 11 18 12 12 20 10 10 13 12 12 21 14 14 19 1 1 16 15 15 22 17 17 22 20 20 21 5 5 6 2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 4 9 11 9 11 11 32 12 24 24 8 16 16 13 14 14 15 17 17 16 25 25 18 26 26 20 23 23 13 19 19 21 27 27 19 28 28 16 18 18 22 29 29 22 30 30 21 31 31 6 15 15 119.7817 108.919 106.8376 110.075 107.7768 101.9126 111.8534 118.7204 116.0706 115.4451 122.3119 118.8423 118.8458 119.1687 119.1129 121.7184 120.9849 119.0105 120.0045 119.1423 119.6914 121.166 119.1389 121.9741 118.8843 119.9961 121.3129 118.6911 118.3768 121.6228 120.0004 120.0029 121.2213 118.7655 120.0006 119.0616 120.9377 121.7628 118.2379 119.9994 119.9976 121.8212 118.1762 119.9925 120.0177 119.9891 120.0063 120.0227 119.9706 122.3182 112.3671 125.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 3 3 4 4 11 11 3 3 4 4 9 9 32 32 2 2 24 24 7 7 8 8 2 2 14 14 2 2 13 13 9 9 17 17 9 9 15 15 11 11 25 25 11 11 26 26 12 12 23 23 12 12 20 20 10 10 13 13 12 12 27 27 14 14 28 28 15 15 29 29 17 17 30 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 23 23 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 12 24 12 24 12 24 13 14 13 14 13 14 6 15 15 17 15 17 13 19 13 19 16 25 16 25 18 26 18 26 20 23 20 23 21 27 21 27 10 19 10 19 19 28 19 28 22 29 22 29 5 6 5 6 1 18 1 18 22 30 22 30 1 16 1 16 21 31 21 31 20 31 20 31 165.7396 21.3003 -61.0811 154.4796 53.0804 -91.3589 155.7839 -24.2029 25.8432 -154.1436 -90.0079 90.0054 0.1115 -179.8433 -113.191 66.7548 31.4632 -148.5909 0.0061 179.9949 179.9788 -0.0324 -179.9908 -0.1601 -0.0044 179.8263 179.9963 -0.6128 0.0099 179.4008 179.9497 -0.0674 0.0044 179.9873 -179.9454 1.2396 0.0009 -178.814 179.9925 0.0036 0.1644 -179.8246 -0.0144 179.8414 -179.4244 0.4314 -0.0097 179.1678 -179.9931 -0.8156 149.9634 -29.9898 -30.0535 149.9934 0.002 -179.9969 179.9906 -0.0083 -0.0009 -179.7194 178.843 -0.8755 -179.9852 0.0138 0.1618 -179.8393 0.0097 179.7765 -179.1974 0.5693 -0.0044 -179.7713 179.7142 -0.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 13530 NPrTT= 69143 LenC2= 11815 LenP2D= 37364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00243 0.00530 0.00846 0.01113 0.01722 0.01747 0.01924 0.01954 0.02014 0.02127 0.02150 0.02156 0.02158 0.02158 0.02171 0.02180 0.02185 0.02203 0.02211 0.02241 0.02287 0.02386 0.02513 0.04513 0.06170 0.09576 0.10311 0.11010 0.12413 0.14275 0.14955 0.15673 0.15939 0.15980 0.16001 0.16006 0.16012 0.16167 0.16592 0.19404 0.21632 0.22004 0.22446 0.22647 0.23095 0.23454 0.24415 0.24545 0.24775 0.24802 0.24990 0.25221 0.25595 0.25796 0.27701 0.31994 0.32607 0.35073 0.35142 0.35241 0.35280 0.35304 0.35361 0.35445 0.36441 0.37855 0.39138 0.41116 0.42261 0.42720 0.44773 0.45119 0.45793 0.46186 0.46423 0.46992 0.47210 0.48052 0.48679 0.50413 0.51156 0.53451 0.57497 0.61255 0.78439 0.82193 0.83779 0.92737 0.95040 RFO step: Lambda=-7.37451745D-08. 1 2 0.00137664 0.00000071 0.00000030 0.00000010 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 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 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 D71 D72 D73 D74 3.40169 3.06261 3.06929 3.42374 3.58535 2.63223 1.87952 2.40723 2.44094 2.42661 2.64157 1.97853 2.81625 2.63618 2.65581 2.73171 2.69177 2.67238 2.06792 2.66159 2.06819 2.68839 2.77468 2.67996 2.65527 2.06464 2.67363 2.06612 2.65029 2.06644 2.68089 2.07006 2.06687 2.14970 1.78969 1.87642 1.95893 1.86182 1.79603 1.89977 2.22082 1.99729 2.05000 2.17874 2.03363 2.07052 2.07141 2.05763 2.15360 2.06321 2.15109 2.06872 2.06005 2.13148 2.09133 2.05832 2.10878 2.11601 2.08805 2.09199 2.10312 2.02252 2.16030 2.10037 2.10105 2.09326 2.08760 2.10408 2.10076 2.07834 2.15552 2.03746 2.08962 2.11361 2.05792 2.11166 2.11696 2.07325 2.09294 2.07771 2.10303 2.10239 2.09363 1.99581 2.19374 -2.94091 0.00863 -0.59965 2.34989 1.39548 -1.93817 2.60638 -0.50070 0.26942 -2.83766 -1.79513 1.38097 -0.00889 3.12854 3.08223 -0.07909 0.13775 -3.02358 0.49553 -2.64793 -2.62122 0.51851 -3.11673 -0.00289 -0.01167 3.10218 3.13130 0.00293 0.02597 -3.10240 3.10220 -0.04686 -0.02061 3.11352 -3.09996 0.09609 0.02184 -3.06529 3.12887 -0.01092 0.01436 -3.12543 -0.01774 3.12243 3.11057 -0.03245 0.00374 -3.13950 -3.13034 0.00960 3.14114 -0.00490 -0.00799 3.12916 0.05811 -3.12128 -3.08543 0.01836 -0.00623 -3.13856 3.08108 -0.05125 3.10267 -0.00363 -0.03751 3.13937 0.01211 -3.14128 -3.12778 0.00201 -0.01103 -3.14083 3.12121 -0.00859 -0.00002 0.00007 -0.00001 -0.00012 -0.00005 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00007 -0.00007 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00001 0.00000 -0.00009 0.00002 -0.00002 -0.00061 -0.00013 0.00004 0.00000 -0.00010 0.00004 0.00002 -0.00010 -0.00018 -0.00005 0.00001 0.00005 -0.00007 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00010 0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00006 -0.00020 0.00002 0.00030 0.00007 0.00010 0.00007 0.00014 -0.00005 0.00000 0.00005 0.00012 0.00000 -0.00012 -0.00007 -0.00001 0.00007 0.00012 0.00000 -0.00012 0.00004 0.00003 -0.00006 -0.00003 -0.00002 0.00005 -0.00005 0.00008 -0.00003 -0.00005 0.00002 0.00003 0.00007 -0.00003 -0.00003 0.00010 -0.00002 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 -0.00070 0.00129 -0.00082 0.00117 -0.00071 0.00127 0.00089 0.00089 0.00083 0.00083 0.00091 0.00091 0.00009 0.00015 0.00169 0.00177 -0.00034 -0.00027 -0.00025 -0.00023 -0.00040 -0.00038 0.00012 0.00017 0.00012 0.00017 -0.00017 -0.00009 -0.00017 -0.00009 0.00013 0.00010 0.00006 0.00003 -0.00005 0.00011 0.00002 0.00018 0.00002 0.00000 -0.00003 -0.00005 0.00011 0.00012 0.00003 0.00004 -0.00010 -0.00007 -0.00007 -0.00004 -0.00021 -0.00014 -0.00024 -0.00018 -0.00040 -0.00008 -0.00038 -0.00006 -0.00007 -0.00001 -0.00023 -0.00017 0.00030 0.00000 0.00029 -0.00001 0.00005 0.00007 0.00002 0.00004 0.00004 0.00002 -0.00003 -0.00004 3.40160 3.06263 3.06927 3.42313 3.58521 2.63226 1.87952 2.40713 2.44098 2.42663 2.64147 1.97835 2.81621 2.63618 2.65585 2.73164 2.69176 2.67239 2.06793 2.66156 2.06819 2.68838 2.77478 2.68000 2.65529 2.06466 2.67365 2.06613 2.65031 2.06643 2.68089 2.07006 2.06687 2.14976 1.78961 1.87637 1.95873 1.86184 1.79633 1.89984 2.22092 1.99735 2.05014 2.17869 2.03363 2.07058 2.07153 2.05763 2.15347 2.06314 2.15108 2.06880 2.06017 2.13148 2.09121 2.05835 2.10881 2.11595 2.08803 2.09196 2.10317 2.02247 2.16038 2.10034 2.10100 2.09328 2.08762 2.10415 2.10073 2.07831 2.15562 2.03744 2.08956 2.11361 2.05794 2.11164 2.11697 2.07325 2.09294 2.07771 2.10303 2.10238 2.09368 1.99574 2.19376 -2.94161 0.00991 -0.60046 2.35106 1.39476 -1.93690 2.60727 -0.49981 0.27025 -2.83683 -1.79423 1.38187 -0.00880 3.12868 3.08393 -0.07733 0.13741 -3.02384 0.49528 -2.64816 -2.62162 0.51813 -3.11662 -0.00272 -0.01155 3.10235 3.13113 0.00285 0.02579 -3.10249 3.10233 -0.04676 -0.02055 3.11355 -3.10001 0.09620 0.02187 -3.06511 3.12889 -0.01092 0.01433 -3.12548 -0.01763 3.12255 3.11060 -0.03241 0.00364 -3.13957 -3.13041 0.00957 3.14093 -0.00504 -0.00823 3.12898 0.05771 -3.12136 -3.08581 0.01831 -0.00630 -3.13857 3.08085 -0.05142 3.10298 -0.00363 -0.03722 3.13936 0.01216 -3.14121 -3.12776 0.00205 -0.01099 -3.14081 3.12118 -0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.005576 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.918625e-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 1 2 2 2 2 5 5 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 19 3 4 9 11 23 32 23 10 10 12 24 16 13 14 15 17 16 25 18 26 20 23 19 21 27 19 28 22 29 22 30 31 1.8001 1.6207 1.6242 1.8118 1.8973 1.3929 0.9946 1.2739 1.2917 1.2841 1.3979 1.047 1.4903 1.395 1.4054 1.4456 1.4244 1.4142 1.0943 1.4085 1.0944 1.4226 1.4683 1.4182 1.4051 1.0926 1.4148 1.0933 1.4025 1.0935 1.4187 1.0954 1.0937 -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 = -0.0001|-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 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 3 3 3 4 4 9 23 2 2 12 7 7 8 2 2 13 9 9 15 11 11 16 11 11 18 12 12 20 10 10 13 12 12 21 14 14 19 1 1 16 15 15 22 17 17 22 20 20 21 5 5 6 2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 4 9 11 9 11 11 32 12 24 24 8 16 16 13 14 14 15 17 17 16 25 25 18 26 26 20 23 23 13 19 19 21 27 27 19 28 28 16 18 18 22 29 29 22 30 30 21 31 31 6 15 15 123.1685 102.5414 107.5112 112.2382 106.6746 102.905 108.8489 127.2437 114.4361 117.4564 124.8325 116.5182 118.6323 118.683 117.8933 123.392 118.2131 123.2485 118.5291 118.032 122.1246 119.8244 117.9329 120.8241 121.2385 119.6367 119.862 120.4999 115.8818 123.7759 120.3422 120.3815 119.9348 119.6106 120.5549 120.3649 119.0802 123.5023 116.738 119.7265 121.1011 117.9099 120.9889 121.293 118.7884 119.9164 119.0438 120.4948 120.4579 119.956 114.3516 125.6919 -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 D70 D71 D72 D73 3 3 4 4 11 11 3 3 4 4 9 9 32 32 2 2 24 24 7 7 8 8 2 2 14 14 2 2 13 13 9 9 17 17 9 9 15 15 11 11 25 25 11 11 26 26 12 12 23 23 12 12 20 20 10 10 13 13 12 12 27 27 14 14 28 28 15 15 29 29 17 17 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 23 23 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 12 24 12 24 12 24 13 14 13 14 13 14 6 15 15 17 15 17 13 19 13 19 16 25 16 25 18 26 18 26 20 23 20 23 21 27 21 27 10 19 10 19 19 28 19 28 22 29 22 29 5 6 5 6 1 18 1 18 22 30 22 30 1 16 1 16 21 31 21 31 20 31 20 -168.5019 0.4943 -34.3574 134.6388 79.9548 -111.0489 149.3348 -28.688 15.4367 -162.5861 -102.8535 79.1236 -0.5094 179.2519 176.599 -4.5317 7.8925 -173.2383 28.3918 -151.7154 -150.1846 29.7082 -178.5757 -0.1654 -0.6687 177.7416 179.4103 0.1681 1.4878 -177.7544 177.743 -2.6849 -1.1807 178.3915 -177.6144 5.5058 1.2515 -175.6283 179.2711 -0.6257 0.8229 -179.0738 -1.0162 178.9019 178.2228 -1.8591 0.2143 -179.8803 -179.3551 0.5503 179.9739 -0.2807 -0.4577 179.2877 3.3294 -178.8361 -176.7824 1.0521 -0.3568 -179.8265 176.533 -2.9366 177.7701 -0.208 -2.1491 179.8728 0.6938 -179.9821 -179.2087 0.1154 -0.6318 -179.9562 178.8319 -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|-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 0 347.6668999999998 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.263702 0.000000 6.816463 1.451062 0.000000 6.857154 1.450392 2.509965 0.000000 5.409287 5.105805 5.765402 6.142727 0.000000 6.629811 3.993253 4.295518 5.224250 2.272880 0.000000 4.314470 5.203149 6.426838 4.882784 6.069940 6.946882 0.000000 2.572025 6.275160 7.251710 6.360226 6.029687 7.320536 2.195203 0.000000 6.830179 1.721362 2.586194 2.603972 4.137269 2.783062 5.724129 6.814839 0.000000 3.061958 5.142241 6.210814 5.141164 5.531926 6.544704 1.253077 1.253045 5.711162 0.000000 4.493886 1.769912 2.593456 2.608395 4.363501 3.994730 4.076673 4.699875 2.711726 3.686362 0.000000 6.611883 2.716027 3.884250 3.197791 3.589651 2.956063 5.055809 6.247566 1.430684 5.169103 3.107910 0.000000 4.022789 2.726134 3.827714 2.949158 4.630447 4.816218 2.694113 3.556196 3.483143 2.420676 1.383113 3.348494 0.000000 3.990929 2.725215 2.919721 3.833683 4.183407 3.865033 4.923195 4.958411 3.482269 4.212959 1.382925 4.006809 2.415929 0.000000 6.205640 3.739905 4.768746 4.436274 2.341307 2.392497 5.227427 6.038126 2.459107 5.147559 3.597212 1.394858 3.747171 4.153779 0.000000 2.733436 4.024179 4.958258 4.323938 4.711203 5.431193 2.306041 2.306057 4.678291 1.423575 2.395340 4.393949 1.394860 2.789764 4.417221 0.000000 7.215989 3.305033 4.636187 3.149048 4.713278 4.328682 4.754090 6.347570 2.434687 5.203129 3.810843 1.394763 3.654995 4.963692 2.415938 4.742668 0.000000 2.686169 4.023577 4.296287 4.969546 4.272474 4.608646 4.721962 4.154082 4.677622 3.730324 2.395206 4.914104 2.789641 1.394941 4.766926 2.415921 5.811348 0.000000 1.728593 4.535709 5.146620 5.166773 4.539026 5.340459 3.582831 2.760888 5.173064 2.460499 2.765797 5.076914 2.415885 2.416094 4.884002 1.394758 5.718333 1.394916 0.000000 6.454329 4.913716 6.066557 5.369038 2.721794 3.565134 5.111859 5.928426 3.732181 5.160301 4.591904 2.415957 4.360930 5.199897 1.394905 4.785827 2.789704 5.560955 5.371954 0.000000 7.430902 4.591385 5.962913 4.366017 4.913467 5.071930 4.626612 6.243235 3.716171 5.215655 4.761080 2.415959 4.281927 5.867124 2.789802 5.087691 1.394905 6.478592 6.140299 2.416023 0.000000 7.071829 5.262166 6.573383 5.340061 4.091182 4.765469 4.813504 6.033603 4.220163 5.194256 5.093938 2.789619 4.600356 5.968416 2.415959 5.107753 2.415914 6.367637 5.981738 1.394837 1.394858 0.000000 5.995615 4.086820 4.747267 5.142814 1.360076 1.233714 6.051096 6.425020 2.888787 5.684895 3.769178 2.486339 4.253976 3.824770 1.457224 4.735362 3.759908 4.353765 4.780571 2.453771 4.246775 3.738477 0.000000 7.113201 2.360941 2.713522 3.480082 3.905938 2.084160 6.537689 7.411690 1.027667 6.387763 3.220287 2.089580 4.187226 3.614883 2.666034 5.254122 3.282776 4.810414 5.514514 4.032425 4.464285 4.761378 2.600674 0.000000 4.898838 2.847986 4.148492 2.562378 5.184932 5.297170 2.391167 3.900692 3.524452 2.653176 2.140074 3.211037 1.085856 3.391910 3.850845 2.166196 3.092223 3.875332 3.407587 4.312638 3.651177 4.224787 4.681331 4.405833 0.000000 4.827715 2.887431 2.568680 4.185272 4.448930 3.668737 5.987676 6.020186 3.553993 5.298339 2.163440 4.367399 3.406930 1.085456 4.538706 3.875040 5.459199 2.141698 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97516 1.00864 1.10223 0.91349 1.78816 1.80207 1.79779 0.22813 0.22681 0.22741 0.74221 0.92109 0.86420 0.63360 0.87746 0.80956 0.74091 1.22757 0.97516 1.00610 1.14810 0.40293 1.79865 1.80016 1.80011 0.20869 0.20755 0.20783 0.73604 0.75322 0.74993 0.47425 0.29417 0.32903 1.13255 0.85901 0.96038 1.02017 1.23230 0.94685 1.22610 0.45011 0.25867 0.45164 1.13255 0.85902 0.95997 1.02083 1.23737 1.20461 0.96366 0.44327 0.43811 0.26047 1.13228 0.85944 0.95105 0.87331 1.20766 1.22336 1.04654 0.43544 0.43458 0.24113 1.13246 0.85922 0.96855 0.86089 1.08147 1.05853 1.26150 0.36218 0.23406 0.44003 1.13268 0.85887 0.98644 0.92116 1.19501 1.17664 0.94829 0.36891 0.36337 0.23547 1.13270 0.85882 0.98826 0.92537 0.94052 1.20874 1.16688 0.23088 0.37783 0.34435 1.15923 0.83095 0.81311 0.85592 1.05368 0.93839 1.10480 0.38269 0.16115 0.39962 1.15950 0.83051 0.89579 0.58585 0.98411 1.01103 0.98195 0.15589 0.22222 0.15956 1.17422 0.81379 0.74322 0.53681 0.85713 0.91262 0.90246 0.06959 0.07149 0.05700 1.17433 0.81387 0.75968 0.34679 0.81523 0.82115 0.95711 0.18534 -0.06072 -0.08896 1.17432 0.81386 0.75589 0.56782 0.85774 0.87584 0.90493 0.05986 0.10971 0.20582 1.17437 0.81395 0.75840 0.55107 0.87088 0.89921 0.85660 0.07172 0.20280 0.05009 1.17421 0.81384 0.75596 0.39447 0.83344 0.93524 0.90256 0.21833 -0.12540 -0.08910 1.17422 0.81386 0.76482 0.26990 0.90322 0.83049 0.90358 -0.12120 0.02665 -0.15784 1.17434 0.81399 0.75674 0.52735 0.76029 0.93154 0.94815 0.21627 0.03521 0.16257 1.17434 0.81403 0.75495 0.51363 0.87360 0.86485 0.89590 0.05777 0.03976 0.18023 1.17436 0.81385 0.74827 0.70931 0.82169 0.90528 0.87258 0.05670 0.20217 0.11546 1.17436 0.81396 0.75618 0.55859 0.74366 0.92299 0.96050 0.20916 0.04512 0.14475 1.17440 0.81409 0.76080 0.52177 0.73689 0.93381 0.94583 0.22450 0.01357 0.08609 1.17437 0.81412 0.75626 0.52224 0.75814 0.95453 0.91630 0.22872 0.14909 -0.04576 1.17452 0.81382 0.80524 0.21816 0.76318 0.85107 0.87503 0.12874 0.14028 0.13732 0.46837 0.14871 0.50161 0.15826 0.50985 0.18871 0.51119 0.18827 0.51151 0.21071 0.51474 0.21188 0.51779 0.23202 0.51824 0.23439 0.47589 0.13336 -0.8966 1.7643 5.2610 5.6209 -156.8509 -153.8433 -141.6731 -22.7471 5.0764 -7.9298 -6.0618 -3.0542 9.1160 -22.7471 5.0764 -7.9298 -76.0050 116.3984 71.8077 -30.0728 -7.5530 0.4420 -18.5586 32.7399 29.6056 10.5642 -4811.5876 -2593.1214 -1774.7385 -157.9725 -117.7601 -227.3604 -136.2392 -173.8019 -105.9473 -1247.2492 -1083.0121 -768.9021 3.0973 -16.9524 -106.9923 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 0 347.6668999999998 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.480095 0.000000 7.109673 1.620662 0.000000 7.148392 1.624200 2.853915 0.000000 9.986742 6.023054 6.418535 6.871844 0.000000 8.777540 4.197953 4.248238 5.329843 2.309744 0.000000 4.444436 5.352346 6.732957 4.991301 9.235730 8.358908 0.000000 2.952311 6.394678 7.431050 6.358734 10.637281 9.523720 2.283023 0.000000 7.100235 1.811764 2.680340 2.854448 4.225323 2.605319 6.012775 7.288183 0.000000 3.251864 5.295795 6.471990 5.229938 9.466164 8.387930 1.291689 1.284109 6.102894 0.000000 4.583480 1.897283 2.841941 2.829512 6.804746 5.149000 4.128733 4.748389 2.901306 3.743769 0.000000 7.462507 2.881316 4.031049 3.383082 3.740920 2.939435 5.822221 7.407136 1.397859 6.157587 3.665528 0.000000 4.144104 2.843656 4.058362 3.073434 7.576887 6.194409 2.751888 3.576563 3.795748 2.461862 1.395005 4.157371 0.000000 4.074314 2.840715 3.133630 4.095974 7.004383 5.245050 5.001214 5.094068 3.548495 4.322284 1.405392 4.458284 2.465598 0.000000 8.383276 4.179571 5.066835 4.774580 2.404730 2.441529 6.981518 8.562388 2.440127 7.332785 4.922603 1.445559 5.467723 5.485211 0.000000 2.840734 4.159926 5.193897 4.472612 8.467714 7.187604 2.368206 2.388297 4.986457 1.490297 2.408350 5.275936 1.414161 2.834113 6.459505 0.000000 7.286241 3.286561 4.757249 3.193148 4.870601 4.358948 4.854038 6.719119 2.483216 5.437985 3.785163 1.424423 3.779681 4.855104 2.466877 4.865913 0.000000 2.744769 4.153567 4.511536 5.221423 7.946976 6.379716 4.788307 4.339234 4.791428 3.844430 2.411087 5.501863 2.834216 1.408451 6.459367 2.450063 5.724661 0.000000 1.800096 4.683295 5.384072 5.382244 8.632211 7.267427 3.643982 2.954233 5.399156 2.565579 2.786219 5.857802 2.457096 2.451838 6.899262 1.418176 5.735905 1.414824 0.000000 9.019473 5.359914 6.405059 5.699133 2.765037 3.703331 7.250932 9.005801 3.739742 7.777874 5.946656 2.479395 6.236878 6.586616 1.422633 7.122455 2.829517 7.413078 7.660961 0.000000 8.015321 4.691350 6.150547 4.464746 5.029479 5.144142 5.262361 7.295389 3.753146 6.045001 5.044689 2.455161 4.835960 6.064741 2.826192 5.728052 1.405108 6.778451 6.636581 2.431338 0.000000 8.856855 5.580035 6.872753 5.588554 4.167177 4.896480 6.498970 8.440860 4.258888 7.215108 6.008490 2.862451 5.983190 6.843448 2.460094 6.813346 2.461244 7.560627 7.552034 1.402474 1.418666 0.000000 8.945864 4.631131 5.068715 5.529887 1.392914 1.273853 8.132356 9.502495 2.838394 8.319764 5.478830 2.521741 6.301328 5.750937 1.468295 7.269506 3.812556 6.786162 7.482207 2.510001 4.294375 3.800836 0.000000 7.640933 2.438871 2.671865 3.655099 3.764854 1.760360 6.982550 8.121029 1.046990 6.980166 3.566022 2.097571 4.646951 3.889015 2.591394 5.766013 3.400624 5.167724 5.984651 4.008190 4.551974 4.809606 2.400305 0.000000 5.016092 2.980285 4.391046 2.622315 7.734431 6.480201 2.436749 3.832128 3.940979 2.638194 2.183357 4.091614 1.094297 3.460286 5.465456 2.176380 3.406271 3.928308 3.446372 6.106613 4.379453 5.667661 6.466720 4.905411 0.000000 4.930567 2.947424 2.709733 4.431651 6.694554 4.750542 6.064981 6.169161 3.483643 5.415506 2.179265 4.597055 3.449926 1.094438 5.477043 3.928101 5.276455 2.186399 3.450170 6.708423 6.532709 7.171296 5.464757 3.524747 4.356072 0.000000 6.878592 2.879241 4.470007 2.416783 5.856230 5.046658 4.118029 6.009864 2.746902 4.729814 3.290271 2.185377 3.064008 4.550386 3.461669 4.242031 1.092561 5.398732 5.279506 3.920630 2.164504 3.444254 4.700336 3.774372 2.482137 5.099317 0.000000 2.832582 5.016942 5.126187 6.205909 8.351883 6.783155 5.750122 5.034923 5.534655 4.728697 3.411095 6.295157 3.927465 2.176237 7.115994 3.435519 6.649843 1.093343 2.168133 8.091336 7.677243 8.348429 7.272119 5.751326 5.021544 2.528914 6.409745 0.000000 9.826786 6.308088 7.223383 6.728255 2.365048 3.969983 8.257821 9.968989 4.600123 8.764013 6.904724 3.458259 7.256977 7.428640 2.162408 8.091448 3.922762 8.228385 8.538645 1.093511 3.433228 2.177599 2.696329 4.680877 7.176299 7.464872 5.013744 8.822387 0.000000 8.141685 5.291242 6.837357 4.798467 6.096983 6.219769 4.883342 7.054823 4.636337 5.846912 5.494864 3.439440 5.014494 6.608317 3.921537 5.802530 2.157955 7.204962 6.855876 3.425385 1.095428 2.182360 5.389649 5.514039 4.393113 7.202500 2.472984 8.154931 4.344309 0.000000 9.558873 6.645526 7.961811 6.563107 4.801118 5.849218 7.045503 9.039097 5.352546 7.853555 7.003091 3.956160 6.865151 7.837261 3.452098 7.600359 3.449696 8.468372 8.364509 2.172565 2.186771 1.093742 4.681031 5.885257 6.499975 8.204330 4.342350 9.244786 2.520530 2.519440 0.000000 10.431220 6.442753 6.602109 7.414237 0.994602 2.355945 9.985583 11.271220 4.705843 10.128186 7.262361 4.469000 8.159565 7.319520 3.251798 9.040947 5.703002 8.280203 9.092611 3.754989 5.973474 5.157402 1.955661 4.051826 8.393568 6.870752 6.636001 8.586811 3.330401 7.051681 5.791724 0.000000 0.3356514 0.1209566 0.1130223 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= 255 256 256 256 256 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 13530 NPrTT= 69143 LenC2= 11161 LenP2D= 34551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 244 245 245 245 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1917.15882671019 -1916.91373226754 0.245094442647 -1917.63029033410 -0.716558066558 -1917.23205224596 0.398238088132 -1917.82965146468 -0.597599218712 -1917.93281398780 -0.103162523125 -1917.95628570288 -0.023471715078 -1917.96640534770 -0.010119644825 -1917.96715205222 -0.000746704514 -1917.96722123581 -0.000069183590 -1917.96723530183 -0.000014066020 -1917.96715825360 0.000077048234 -1917.96714883799 0.000009415603 -1917.96715912592 -0.000010287925 -1917.96715905850 0.000000067417 -1917.96715929097 -0.000000232472 -1917.96715929964 -0.000000008666 -1917.96715930054 -0.000000000899 -1917.96715930057 -0.000000000029 -1917.96715930057 -0.000000000006 -1917.96715930065 -0.000000000080 -1917.96715930 21 1.913658664414e+03 -9.212653595642e+03 3.033317279119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52759608e-01 6.94116108e-01 2.06982852e+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 17 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028516106 -0.004790726 0.032203182 0.005697650 0.071503357 0.081378063 -0.019114636 -0.169220430 0.041999637 0.002136457 0.057265687 -0.164994698 0.015556266 0.018855976 0.010969668 -0.014683832 -0.040138893 0.007510649 -0.027545620 0.017329824 -0.043063554 0.037452575 0.023370428 0.014102296 -0.030531873 0.024097368 0.017731460 0.002284171 0.004760188 -0.002496326 0.023197831 0.015426145 0.008853571 -0.009782629 -0.027638753 -0.013957707 -0.006218246 0.003148782 -0.008868401 0.004166250 -0.009821444 0.016291212 0.004088911 0.006951696 0.015215219 -0.012979088 -0.014894520 0.002034567 -0.001522692 0.002918223 -0.016194434 -0.002992174 -0.008549442 0.005314474 -0.003853878 -0.005251798 0.001120530 -0.000023152 0.018111109 0.000678472 0.000731412 0.003843913 -0.008278233 0.000572556 0.012386778 0.003537999 0.001209883 0.013063295 -0.009352339 0.002362962 -0.004250075 0.002574319 0.002104904 0.004563717 -0.005486167 -0.004455210 -0.005806560 -0.001060509 -0.000457525 -0.006366971 -0.002094198 0.004055402 0.000029402 0.003317967 0.001732950 -0.002709102 0.006018377 -0.000766320 0.002514067 -0.005330992 0.000072571 0.005812700 0.000768900 -0.001011980 -0.006513942 0.009556995 0.169220430 0.030494554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1918.05755633918 -1918.05758249104 -0.000026151860 -1918.05757675212 0.000005738925 -1918.05758282118 -0.000006069066 -1918.05758295116 -0.000000129973 -1918.05758300807 -0.000000056916 -1918.05758301888 -0.000000010805 -1918.05758302033 -0.000000001457 -1918.05758302048 -0.000000000150 -1918.05758302048 0.000000000010 -1918.05758302 10 1.911018664634e+03 -8.848727737583e+03 2.853318051928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 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= 34980 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 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 -100.748679 -88.342071 -18.833117 -18.828797 -18.826134 -18.796237 -18.793682 -18.792038 -14.239664 -14.061309 -10.063018 -10.032280 -10.021931 -10.000095 -9.996369 -9.984226 -9.981521 -9.977373 -9.951965 -9.937088 -9.936048 -9.930528 -9.925726 -9.227460 -7.931992 -7.053936 -7.039604 -7.038228 -5.951613 -5.950757 -5.949069 -1.138426 -1.041220 -1.011771 -0.983280 -0.958390 -0.914560 -0.879683 -0.876131 -0.822980 -0.798229 -0.783406 -0.744268 -0.727209 -0.705505 -0.683299 -0.663435 -0.626265 -0.614262 -0.590980 -0.574011 -0.560723 -0.531212 -0.508715 -0.506821 -0.497550 -0.494234 -0.487017 -0.485515 -0.465752 -0.457423 -0.451267 -0.450882 -0.432559 -0.425103 -0.423713 -0.415123 -0.409914 -0.405685 -0.402822 -0.391330 -0.370031 -0.365915 -0.349695 -0.347157 -0.338240 -0.316000 -0.311043 -0.302844 -0.297105 -0.290951 -0.290502 -0.283512 -0.276806 -0.273626 -0.270178 -0.268678 -0.259623 -0.258437 -0.257363 -0.218959 -0.163365 -0.117374 -0.113438 -0.107844 -0.094749 -0.062857 -0.059389 -0.046203 -0.028381 -0.018603 -0.012560 0.021421 0.037891 0.044238 0.079282 0.085066 0.089522 0.096092 0.102973 0.113862 0.120456 0.126746 0.132863 0.142026 0.157228 0.165247 0.178285 0.182901 0.187737 0.189469 0.197261 0.197984 0.210965 0.229315 0.234494 0.242811 0.251365 0.256887 0.267396 0.273571 0.278218 0.284701 0.289715 0.303725 0.306352 0.316303 0.323939 0.326867 0.329669 0.336591 0.339744 0.345563 0.352151 0.353210 0.362717 0.363525 0.365049 0.370834 0.379593 0.390286 0.396676 0.405095 0.408627 0.413323 0.426077 0.434413 0.443659 0.451376 0.457032 0.466081 0.476234 0.486432 0.495312 0.508347 0.526798 0.531243 0.544026 0.548597 0.552734 0.558995 0.577216 0.585271 0.591447 0.596269 0.600401 0.611186 0.618300 0.631661 0.634974 0.648933 0.652900 0.662918 0.673985 0.681669 0.688668 0.696489 0.705255 0.726923 0.740146 0.745967 0.753789 0.761988 0.770354 0.793779 0.800220 0.815098 0.817605 0.826450 0.851828 0.869114 0.885096 0.894622 0.920164 0.926763 0.949379 0.966893 0.977167 0.987099 0.993624 0.999406 1.023966 1.029200 1.056482 1.093491 1.111357 1.136820 1.155201 1.162251 1.169844 1.236377 1.280710 1.317203 1.336456 1.376003 1.400241 1.449672 1.483145 1.522687 1.540748 1.599917 1.693132 1.700811 5.029670 5.063831 5.124995 5.837699 5.868147 5.887079 7.368154 8.792569 22.194083 22.228293 22.462587 22.482437 22.519155 22.549405 22.562826 22.589772 22.632084 22.648088 22.661957 22.718239 22.752887 31.305405 31.490541 41.418060 41.422289 41.425813 41.443867 41.515946 41.520975 191.612528 217.695680 137.016822 121.098511 29.116038 29.116545 29.116748 29.118124 29.118364 29.117163 22.046967 22.044595 15.956978 15.956124 15.954208 15.952889 15.956321 15.952949 15.954466 15.954565 15.953557 15.955751 15.954536 15.954138 15.955533 21.398415 18.409011 20.478490 20.497732 20.499001 17.471175 17.476542 17.478881 2.501188 2.494029 2.559214 2.818793 2.805328 2.842751 2.015740 1.771295 2.365026 1.657676 1.877039 2.117303 1.674789 1.957125 1.990672 2.303558 1.783641 1.613004 1.686742 1.833376 1.934931 1.886709 1.556324 1.546001 2.036795 1.911782 1.654593 1.772143 2.198523 2.408546 1.832612 1.549719 1.592218 1.511444 2.174224 1.634759 1.434964 1.534761 1.837445 1.556586 1.431821 1.836827 1.756266 1.568916 1.522573 2.298496 1.393523 1.403338 2.334372 2.464770 2.192971 2.137143 2.306862 2.122639 2.252867 2.343896 2.394932 2.358456 1.601491 1.522670 2.499012 2.276113 2.596225 2.269674 1.851746 2.587569 2.005885 2.849161 2.701571 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1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22397 0.97517 1.00946 1.10062 0.91968 1.78328 1.80184 1.80173 0.22870 0.22725 0.22701 0.67720 0.91321 0.91478 0.56840 0.92259 0.89580 0.74104 1.22737 0.97796 1.00488 1.13962 0.58917 1.79740 1.79676 1.79608 0.20959 0.20841 0.20857 0.70033 0.70388 0.69489 0.50097 0.35188 0.35016 1.13288 0.85885 0.98348 1.01291 1.23504 0.85327 1.17091 0.49513 0.29457 0.47086 1.13287 0.85885 0.98295 1.01386 1.23425 1.17829 0.84708 0.48657 0.46929 0.28999 1.13234 0.85940 0.95258 0.89086 1.18473 1.19282 1.07374 0.42034 0.41804 0.30285 1.13250 0.85921 0.96716 0.87814 1.12763 1.03667 1.21856 0.42630 0.21433 0.45128 1.13278 0.85880 0.99385 0.93111 1.18348 1.00414 1.09222 0.34910 0.29358 0.34693 1.13280 0.85876 0.99693 0.93012 0.87911 1.22809 1.16771 0.17697 0.40672 0.38389 1.15933 0.83090 0.81278 0.89289 1.09697 0.95843 0.99282 0.45087 0.19838 0.37827 1.15966 0.83050 0.89341 0.64690 0.95592 0.97492 0.98002 0.08139 0.21163 0.25720 1.17444 0.81387 0.74998 0.56689 0.79722 0.87452 0.90203 -0.01474 0.12624 0.02163 1.17443 0.81390 0.76842 0.33845 0.82342 0.82453 0.90581 0.05354 -0.06164 -0.06174 1.17436 0.81393 0.75685 0.57559 0.88807 0.82508 0.90846 0.04024 0.15099 0.20829 1.17441 0.81403 0.76013 0.55294 0.90606 0.83796 0.86202 0.04271 0.18830 0.09771 1.17425 0.81398 0.74726 0.44894 0.86386 0.91252 0.86380 0.14063 -0.06275 0.01234 1.17436 0.81392 0.76379 0.34914 0.89782 0.83085 0.84751 -0.21564 0.08994 -0.09493 1.17431 0.81410 0.75123 0.51743 0.83630 0.91131 0.89133 0.21643 0.06835 0.13509 1.17439 0.81406 0.75747 0.52541 0.90112 0.82291 0.88792 0.00575 0.11840 0.15877 1.17447 0.81391 0.74447 0.72381 0.79282 0.85625 0.89054 -0.00160 0.19545 0.13738 1.17441 0.81400 0.75754 0.56562 0.80449 0.90230 0.89517 0.20216 0.03729 0.14441 1.17445 0.81409 0.76140 0.53888 0.78603 0.92016 0.88442 0.16483 0.04313 0.13099 1.17437 0.81419 0.75174 0.52934 0.81622 0.93703 0.86708 0.16524 0.15165 0.03972 1.17462 0.81387 0.80491 0.22965 0.75967 0.85583 0.82836 0.13961 0.10663 0.11953 0.44821 0.12956 0.49734 0.17812 0.50436 0.19571 0.51072 0.23778 0.50748 0.21361 0.51102 0.21094 0.51420 0.24436 0.51426 0.24485 0.46976 0.13709 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 Cl S O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.065430 1.001042 -0.507911 -0.493999 -0.427690 -0.311777 -0.185986 -0.161100 -0.771629 0.008454 -0.012062 0.420892 -0.341859 -0.236268 0.085175 0.543231 -0.315874 -0.166199 -0.327496 -0.297385 -0.218379 -0.246582 0.167326 0.422223 0.324546 0.299926 0.251508 0.278911 0.278040 0.241446 0.240888 0.393158 0.00000 -3.00350527e-01 6.91311901e-01 2.09917304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7634 1.7571 5.3356 5.6691 -151.8834 -151.3907 -147.1946 -19.7874 1.8053 -4.2257 -1.7272 -1.2345 2.9616 -19.7874 1.8053 -4.2257 -215.0715 147.9001 115.3343 -28.8598 7.8273 125.3361 -86.7615 17.9770 28.2207 11.2960 -8157.5987 -2489.8680 -1951.5306 406.3373 951.2144 295.7102 -84.0478 720.5411 -44.3070 -1722.8223 -1563.1071 -795.4833 30.5630 359.4651 83.8790 0 -1918.057583 7.621E-9 2.642E-5 -1.2841063,-0.9177899,2.2018961,-14.7114213,1.3422095,-3.1417166 C01 [X(C13H9Cl1N2O6S1)] -0.3003505 0.6913119 2.099173 @ -0.000015039 -0.000023094 -0.000000340 0.000018626 0.000138607 0.000054308 -0.000021150 -0.000056068 0.000025479 -0.000005003 -0.000000972 0.000006996 -0.000015036 0.000016113 0.000016859 -0.000006232 0.000048037 -0.000012838 -0.000017674 0.000028075 -0.000014153 0.000014208 0.000006100 -0.000007012 -0.000012219 -0.000040885 -0.000017925 -0.000004894 -0.000047637 0.000025820 -0.000085344 -0.000012009 -0.000035335 0.000016664 -0.000040050 0.000005510 0.000008741 -0.000010348 0.000014114 0.000024777 -0.000000565 0.000007418 0.000008110 0.000011031 -0.000006621 0.000011120 0.000012658 -0.000021478 0.000009230 0.000002463 -0.000001171 -0.000025504 -0.000017429 -0.000004315 0.000031380 0.000017950 0.000013635 0.000007095 0.000000668 -0.000001752 -0.000001887 0.000003494 0.000010996 0.000003541 0.000010190 -0.000003067 0.000019906 -0.000093260 -0.000006792 0.000026154 0.000036930 -0.000049470 0.000000244 0.000007681 -0.000001143 0.000000096 -0.000001107 0.000002569 -0.000002959 -0.000000374 -0.000009749 -0.000001188 -0.000004738 0.000000593 0.000002672 -0.000000443 0.000003064 0.000005985 0.000003366 0.000000664 0.000005370 0.000003463 0.000003930 0.000000210 0.000002152 0.000001205 347.6668999999998 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000106350 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H9ClN2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.6668999999998 0 1 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31651.inp" -scrdir="/scratch/" chk=000106350-Freq.chk nprocshared=4 mem=3GB #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 000106350 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 35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000174 0.000050 0.106432 0.029925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.366773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.3334507324 264 612 264 91 91 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 32 32 32 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 0 347.6668999999998 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.480095 0.000000 7.109673 1.620662 0.000000 7.148392 1.624200 2.853915 0.000000 9.986742 6.023053 6.418534 6.871844 0.000000 8.777540 4.197953 4.248238 5.329842 2.309744 0.000000 4.444436 5.352346 6.732958 4.991301 9.235731 8.358908 0.000000 2.952311 6.394679 7.431050 6.358735 10.637282 9.523720 2.283023 0.000000 7.100234 1.811764 2.680340 2.854448 4.225323 2.605319 6.012775 7.288184 0.000000 3.251864 5.295795 6.471990 5.229939 9.466165 8.387930 1.291689 1.284109 6.102894 0.000000 4.583479 1.897284 2.841941 2.829513 6.804746 5.149000 4.128733 4.748389 2.901306 3.743770 0.000000 7.462506 2.881315 4.031048 3.383082 3.740920 2.939434 5.822222 7.407136 1.397859 6.157587 3.665528 0.000000 4.144104 2.843656 4.058362 3.073435 7.576887 6.194409 2.751889 3.576563 3.795748 2.461862 1.395005 4.157371 0.000000 4.074314 2.840715 3.133629 4.095974 7.004383 5.245050 5.001214 5.094068 3.548494 4.322284 1.405391 4.458283 2.465598 0.000000 8.383276 4.179571 5.066834 4.774580 2.404730 2.441528 6.981518 8.562388 2.440127 7.332785 4.922603 1.445559 5.467723 5.485210 0.000000 2.840734 4.159927 5.193898 4.472613 8.467714 7.187604 2.368206 2.388297 4.986458 1.490297 2.408350 5.275936 1.414162 2.834113 6.459505 0.000000 7.286240 3.286561 4.757248 3.193148 4.870601 4.358947 4.854038 6.719119 2.483216 5.437985 3.785163 1.424423 3.779681 4.855104 2.466877 4.865912 0.000000 2.744769 4.153566 4.511535 5.221423 7.946976 6.379716 4.788307 4.339234 4.791427 3.844430 2.411086 5.501863 2.834216 1.408452 6.459367 2.450063 5.724660 0.000000 1.800096 4.683295 5.384072 5.382244 8.632212 7.267427 3.643981 2.954233 5.399156 2.565579 2.786218 5.857802 2.457095 2.451838 6.899262 1.418176 5.735905 1.414824 0.000000 9.019473 5.359914 6.405059 5.699134 2.765037 3.703331 7.250933 9.005802 3.739743 7.777874 5.946657 2.479396 6.236878 6.586616 1.422634 7.122455 2.829518 7.413079 7.660961 0.000000 8.015321 4.691350 6.150547 4.464747 5.029479 5.144142 5.262362 7.295390 3.753147 6.045002 5.044690 2.455161 4.835960 6.064742 2.826192 5.728052 1.405109 6.778451 6.636581 2.431338 0.000000 8.856855 5.580035 6.872753 5.588555 4.167177 4.896479 6.498970 8.440860 4.258888 7.215108 6.008490 2.862451 5.983190 6.843448 2.460095 6.813346 2.461245 7.560627 7.552034 1.402474 1.418666 0.000000 8.945864 4.631131 5.068714 5.529888 1.392914 1.273852 8.132357 9.502495 2.838394 8.319764 5.478830 2.521742 6.301328 5.750936 1.468295 7.269506 3.812556 6.786161 7.482207 2.510002 4.294375 3.800837 0.000000 7.640933 2.438871 2.671864 3.655100 3.764855 1.760360 6.982550 8.121029 1.046991 6.980166 3.566022 2.097571 4.646951 3.889015 2.591394 5.766013 3.400624 5.167724 5.984650 4.008191 4.551975 4.809607 2.400305 0.000000 5.016092 2.980285 4.391046 2.622316 7.734431 6.480200 2.436749 3.832129 3.940979 2.638194 2.183358 4.091614 1.094297 3.460286 5.465456 2.176380 3.406270 3.928308 3.446372 6.106613 4.379453 5.667661 6.466720 4.905411 0.000000 4.930566 2.947424 2.709732 4.431652 6.694555 4.750543 6.064981 6.169161 3.483643 5.415506 2.179265 4.597055 3.449927 1.094438 5.477043 3.928102 5.276455 2.186399 3.450170 6.708424 6.532710 7.171297 5.464757 3.524747 4.356072 0.000000 6.878592 2.879241 4.470007 2.416784 5.856230 5.046657 4.118030 6.009864 2.746902 4.729814 3.290272 2.185377 3.064008 4.550386 3.461669 4.242031 1.092561 5.398731 5.279506 3.920629 2.164505 3.444253 4.700336 3.774373 2.482137 5.099317 0.000000 2.832583 5.016941 5.126186 6.205910 8.351883 6.783155 5.750122 5.034924 5.534655 4.728697 3.411094 6.295156 3.927466 2.176238 7.115993 3.435519 6.649842 1.093344 2.168134 8.091336 7.677244 8.348429 7.272118 5.751325 5.021544 2.528913 6.409745 0.000000 9.826786 6.308088 7.223383 6.728255 2.365048 3.969982 8.257821 9.968989 4.600122 8.764012 6.904724 3.458259 7.256977 7.428639 2.162408 8.091447 3.922761 8.228385 8.538644 1.093510 3.433227 2.177599 2.696330 4.680877 7.176298 7.464873 5.013743 8.822386 0.000000 8.141684 5.291242 6.837356 4.798467 6.096984 6.219768 4.883342 7.054823 4.636336 5.846912 5.494865 3.439440 5.014494 6.608317 3.921537 5.802530 2.157956 7.204962 6.855876 3.425385 1.095428 2.182360 5.389649 5.514039 4.393112 7.202500 2.472983 8.154930 4.344309 0.000000 9.558874 6.645526 7.961810 6.563107 4.801118 5.849217 7.045504 9.039098 5.352546 7.853556 7.003092 3.956161 6.865152 7.837261 3.452098 7.600359 3.449696 8.468372 8.364509 2.172565 2.186770 1.093742 4.681032 5.885257 6.499976 8.204331 4.342350 9.244786 2.520529 2.519441 0.000000 10.431221 6.442753 6.602110 7.414238 0.994602 2.355946 9.985584 11.271221 4.705843 10.128187 7.262362 4.469001 8.159565 7.319521 3.251798 9.040947 5.703002 8.280203 9.092612 3.754989 5.973475 5.157402 1.955662 4.051827 8.393569 6.870753 6.636002 8.586812 3.330401 7.051681 5.791724 0.000000 C13H9ClN2O6S 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 0 347.6668999999998 AuxInfo=1/0/N:22,21,20,17,14,18,13,11,15,19,12,16,23,1,9,10,5,6,7,8,3,4,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;;;s2;s7s8;s2;s9;s11;s11;s12;s10s13;s12;s14;s1s16s18;s15;s17;s20s21;s5s6s15;s9;s13;s14;s17;s18;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3356514 0.1209566 0.1130223 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= 13530 NPrTT= 69143 LenC2= 11161 LenP2D= 34551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 244 245 245 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1917.18057498152 -1915.84439540325 1.336179578273 -1910.38324505338 5.461150349862 -1916.14067692067 -5.757431867286 -1914.48359321258 1.657083708094 -1917.92836953969 -3.444776327114 -1917.92496129772 0.003408241974 -1917.73974753773 0.185213759988 -1918.03824564988 -0.298498112152 -1918.05494899035 -0.016703340472 -1918.05662728048 -0.001678290124 -1918.05752265994 -0.000895379468 -1918.05762911499 -0.000106455046 -1918.05764061102 -0.000011496028 -1918.05764607607 -0.000005465050 -1918.05752255359 0.000123522474 -1918.05751906759 0.000003486000 -1918.05752211865 -0.000003051056 -1918.05751914443 0.000002974220 -1918.05752545227 -0.000006307838 -1918.05752592416 -0.000000471896 -1918.05752592948 -0.000000005316 -1918.05752593007 -0.000000000593 -1918.05752593030 -0.000000000229 -1918.05752593036 -0.000000000053 -1918.05752593 25 1.911018906446e+03 -8.848728365808e+03 2.853318482700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231298 IEndB= 231298 NGot= 402653184 MDV= 402508487 LenX= 402508487 LenY= 402438350 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.59D-14 1.01D-09 XBig12= 6.93D+02 9.99D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.59D-14 1.01D-09 XBig12= 1.04D+03 1.27D+01. 96 vectors produced by pass 2 Test12= 1.59D-14 1.01D-09 XBig12= 2.15D+00 1.84D-01. 96 vectors produced by pass 3 Test12= 1.59D-14 1.01D-09 XBig12= 5.85D-03 6.76D-03. 93 vectors produced by pass 4 Test12= 1.59D-14 1.01D-09 XBig12= 2.05D-06 9.55D-05. 31 vectors produced by pass 5 Test12= 1.59D-14 1.01D-09 XBig12= 2.11D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.01D-09 XBig12= 5.12D-14 4.20D-08. 1 vectors produced by pass 7 Test12= 1.59D-14 1.01D-09 XBig12= 1.71D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 512 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.121 -5.509 231.305 -8.572 17.263 163.191 518.792 -20.731 565.270 -17.204 78.960 362.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4145.899S 2017-07-31T15:24:22.000+02:00 -100.74867 -88.34206 -18.83311 -18.82880 -18.82613 -18.79623 -18.79367 -18.79203 -14.23966 -14.06130 -10.06301 -10.03228 -10.02193 -10.00009 -9.99637 -9.98422 -9.98152 -9.97737 -9.95196 -9.93709 -9.93605 -9.93054 -9.92573 -9.22746 -7.93199 -7.05393 -7.03960 -7.03822 -5.95161 -5.95075 -5.94906 -1.13842 -1.04122 -1.01177 -0.98328 -0.95839 -0.91455 -0.87968 -0.87613 -0.82298 -0.79823 -0.78340 -0.74426 -0.72721 -0.70551 -0.68330 -0.66343 -0.62626 -0.61426 -0.59098 -0.57401 -0.56072 -0.53121 -0.50871 -0.50682 -0.49755 -0.49423 -0.48702 -0.48552 -0.46575 -0.45742 -0.45126 -0.45088 -0.43256 -0.42510 -0.42371 -0.41512 -0.40991 -0.40568 -0.40282 -0.39133 -0.37003 -0.36591 -0.34969 -0.34715 -0.33824 -0.31600 -0.31104 -0.30284 -0.29710 -0.29095 -0.29050 -0.28351 -0.27680 -0.27362 -0.27017 -0.26867 -0.25962 -0.25844 -0.25736 -0.21896 -0.16336 -0.11737 -0.11344 -0.10784 -0.09474 -0.06286 -0.05939 -0.04620 -0.02838 -0.01860 -0.01254 0.02143 0.03790 0.04424 0.07930 0.08506 0.08952 0.09610 0.10298 0.11386 0.12047 0.12675 0.13287 0.14205 0.15724 0.16525 0.17831 0.18289 0.18775 0.18949 0.19726 0.19799 0.21096 0.22935 0.23452 0.24281 0.25137 0.25693 0.26741 0.27360 0.27822 0.28472 0.28973 0.30372 0.30632 0.31631 0.32394 0.32687 0.32966 0.33657 0.33976 0.34557 0.35216 0.35321 0.36273 0.36354 0.36506 0.37088 0.37959 0.39033 0.39669 0.40510 0.40864 0.41336 0.42609 0.43440 0.44365 0.45140 0.45705 0.46609 0.47623 0.48644 0.49531 0.50835 0.52675 0.53123 0.54401 0.54860 0.55273 0.55899 0.57722 0.58528 0.59147 0.59628 0.60040 0.61119 0.61830 0.63166 0.63498 0.64891 0.65290 0.66291 0.67399 0.68168 0.68866 0.69650 0.70528 0.72694 0.74015 0.74598 0.75379 0.76199 0.77038 0.79380 0.80020 0.81508 0.81762 0.82646 0.85183 0.86910 0.88510 0.89462 0.92017 0.92677 0.94937 0.96689 0.97718 0.98710 0.99360 0.99941 1.02397 1.02924 1.05648 1.09351 1.11138 1.13684 1.15521 1.16226 1.16990 1.23638 1.28071 1.31720 1.33646 1.37603 1.40025 1.44968 1.48313 1.52270 1.54078 1.59993 1.69313 1.70083 5.02969 5.06384 5.12498 5.83770 5.86816 5.88713 7.36815 8.79258 22.19409 22.22829 22.46259 22.48244 22.51916 22.54940 22.56282 22.58978 22.63209 22.64808 22.66196 22.71824 22.75288 31.30541 31.49056 41.41807 41.42230 41.42582 41.44387 41.51595 41.52098 191.61254 217.69569 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 Cl S O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.065459 1.001118 -0.507947 -0.494060 -0.427728 -0.311816 -0.185995 -0.161077 -0.771778 0.008486 -0.011874 0.420995 -0.342152 -0.236101 0.085195 0.543129 -0.315925 -0.166246 -0.327456 -0.297505 -0.218351 -0.246555 0.167431 0.422222 0.324590 0.299911 0.251587 0.278920 0.278065 0.241436 0.240875 0.393148 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 23 Cl S O O O O O O N N C C C C C C C C C C C C C 0.065459 1.001118 -0.507947 -0.494060 -0.034580 -0.311816 -0.185995 -0.161077 -0.349557 0.008486 -0.011874 0.420995 -0.017562 0.063810 0.085195 0.543129 -0.064338 0.112674 -0.327456 -0.019439 0.023085 -0.005680 0.167431 0.00000 9.55196358e-01 -1.61475466e-03 -2.01560631e+00 2.80121331e+02 -5.50949411e+00 2.31305328e+02 -8.57223409e+00 1.72626472e+01 1.63190954e+02 -6.0003 0.0012 0.0013 0.0017 3.0710 5.2539 11.9988 14.5548 26.8053 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 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 11.9751 14.4501 26.7581 44.0061 61.1398 96.1679 99.6679 107.8431 116.0750 144.9900 155.3513 182.3641 191.4593 210.8380 216.2811 246.1904 262.7942 267.4570 293.3364 338.2600 370.8847 390.0214 396.2525 411.9481 417.6905 424.9410 477.6446 502.6794 520.0712 524.6987 573.6736 579.8577 586.8939 604.4467 643.6107 677.0780 679.7674 683.0796 707.1837 733.5517 737.6578 752.8559 765.8166 790.0262 800.5320 820.3037 834.4157 854.6698 869.5908 925.8177 956.0920 970.0223 971.9070 995.3857 1017.3198 1020.6145 1044.2247 1067.6695 1108.0301 1110.8185 1148.3791 1166.2254 1177.1785 1202.8740 1219.3553 1242.1011 1308.5048 1312.9263 1361.3905 1375.8245 1382.4591 1389.3844 1396.6463 1437.0844 1440.5368 1475.5631 1570.0826 1570.8766 1581.9327 1588.4606 1625.0786 3143.4874 3161.5738 3161.8722 3162.4631 3169.2980 3177.9004 3181.3821 3184.8019 3533.6316 8.2315 8.4685 8.3185 15.5816 9.5522 9.0953 10.0354 6.7473 6.6735 5.5260 8.0378 12.8959 11.7644 15.8729 11.4231 6.5453 8.1606 8.6457 7.7295 10.8549 8.9189 10.3600 9.8561 4.1564 6.0278 4.0480 7.1410 6.4605 3.2901 6.2213 5.8815 1.2009 6.2536 6.3340 7.8490 5.6748 5.0377 3.9971 8.8167 5.1262 4.6994 2.2624 1.3758 1.8398 6.6177 8.2440 1.3440 5.2648 1.5079 1.4861 9.2989 1.3754 1.4239 1.3523 7.1021 5.8617 2.1920 2.2267 2.1398 2.6384 1.3679 1.6671 1.1608 12.3277 1.3630 1.3222 1.5821 2.5759 3.8060 2.6959 9.9884 6.8064 7.1220 2.6036 2.5332 2.5131 7.2555 5.2537 5.7816 8.2439 6.1844 1.0873 1.0879 1.0900 1.0848 1.0921 1.0940 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