Gaussian 09 GINC-KIMIK2067 CBGUSER 000275883 EM64L-G09RevD.01 19-Mar-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 267.06589999999983 0 1 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6352.inp" -scrdir="/scratch/" chk=000275883.chk nprocshared=4 mem=3GB #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 000275883 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 12 13 8 18 6 8 10 7 8 11 9 12 9 13 19 14 20 15 21 16 17 16 22 17 23 24 25 26 27 28 1.7256 1.7256 1.3955 1.4528 1.4336 1.4086 1.4417 1.4336 1.4086 1.4417 1.4023 1.4456 1.4023 1.4456 1.094 1.3628 1.0923 1.3628 1.0923 1.3637 1.3637 1.436 1.0894 1.436 1.0894 1.0906 1.0906 1.0965 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 8 7 7 8 4 4 9 5 5 9 3 3 4 6 6 7 4 4 14 5 5 15 1 1 6 2 2 7 10 10 16 11 11 17 12 12 14 13 13 15 3 3 3 26 26 27 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 10 10 8 11 11 9 12 12 9 13 13 4 5 5 7 19 19 14 20 20 15 21 21 6 16 16 7 17 17 16 22 22 17 23 23 14 24 24 15 25 25 26 27 28 27 28 28 113.5357 118.1193 119.9282 121.9489 118.1198 119.9285 121.9482 120.084 116.5304 123.3855 120.0837 116.5302 123.386 118.6453 118.6398 122.5637 121.0079 119.4958 119.4959 120.7664 117.285 121.9396 120.7662 117.2842 121.9406 118.3545 118.869 122.7765 118.3542 118.8691 122.7767 120.4223 121.5115 118.0654 120.4224 121.5117 118.0652 119.5659 121.6432 118.7904 119.5659 121.6434 118.7901 102.0291 110.2294 110.2232 111.3526 111.3527 111.2966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 8 8 10 10 6 6 10 10 6 6 8 8 8 8 11 11 7 7 11 11 7 7 8 8 4 4 12 12 4 4 9 9 5 5 13 13 5 5 9 9 4 4 20 20 5 5 21 21 1 1 6 6 2 2 7 7 10 10 22 22 11 11 23 23 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 18 18 18 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 5 26 27 28 9 12 9 12 3 5 3 5 14 20 14 20 9 13 9 13 3 4 3 4 15 21 15 21 7 19 7 19 1 16 1 16 6 19 6 19 2 17 2 17 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 12 24 12 24 13 25 13 25 -92.1548 92.1985 179.9731 61.5956 -61.6519 0.422 -179.507 -178.9037 1.1673 -177.0344 -1.5681 2.2769 177.7431 -0.9547 177.9721 179.7462 -1.327 -0.4166 179.5105 178.9114 -1.1615 177.032 1.5655 -2.2817 -177.7482 0.9519 -177.9762 -179.7466 1.3253 0.676 -179.5436 -179.4001 0.3803 179.4571 -0.6098 -0.4693 179.4638 -0.6787 179.5409 179.3994 -0.381 -179.4628 0.6047 0.4616 -179.4709 0.1128 179.7913 -178.7632 0.9152 -0.1142 -179.7928 178.7632 -0.9155 179.7302 0.0027 -0.2026 -179.9301 -179.7284 -0.0012 0.2038 179.931 0.4669 -179.7978 -179.2225 0.5128 -0.4647 179.8003 179.2248 -0.5101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8274 LenP2D= 26993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.36D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00993 0.01637 0.01649 0.01668 0.01715 0.01725 0.01752 0.01811 0.01891 0.01892 0.01923 0.01932 0.01972 0.02020 0.02046 0.02050 0.02058 0.02092 0.02093 0.02185 0.02187 0.02325 0.02331 0.10065 0.10541 0.13306 0.15993 0.15995 0.15999 0.15999 0.15999 0.16000 0.16007 0.16019 0.16872 0.17578 0.22097 0.22133 0.23520 0.23571 0.24166 0.24898 0.24978 0.24990 0.24998 0.25000 0.25034 0.25713 0.28014 0.32976 0.34079 0.34359 0.34399 0.34482 0.34543 0.34545 0.34748 0.34791 0.34881 0.34891 0.35338 0.37226 0.37404 0.37413 0.38507 0.38958 0.39270 0.39765 0.41099 0.42624 0.43751 0.44839 0.44962 0.47366 0.50112 0.50239 0.51472 0.51611 RFO step: Lambda=-3.86968504D-06. 1 2 3 0.00155809 0.00000144 0.00000000 0.00000092 0.00000030 0.00000030 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 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 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 3.45436 3.45436 2.67632 2.79699 2.76252 2.68750 2.71857 2.76252 2.68750 2.71857 2.67276 2.72534 2.67276 2.72534 2.06427 2.62798 2.06654 2.62798 2.06654 2.62141 2.62141 2.71439 2.06898 2.71439 2.06897 2.06694 2.06694 2.07976 2.09233 2.09233 1.99504 2.06476 2.09555 2.12286 2.06476 2.09556 2.12285 2.09374 2.03381 2.15563 2.09374 2.03381 2.15563 2.07416 2.07413 2.13420 2.11428 2.08443 2.08444 2.10157 2.06577 2.11544 2.10157 2.06577 2.11545 2.07702 2.06127 2.14489 2.07702 2.06127 2.14489 2.10648 2.10412 2.07254 2.10648 2.10412 2.07254 2.08389 2.09999 2.09927 2.08389 2.09999 2.09927 1.84458 1.93408 1.93406 1.92099 1.92099 1.90851 -1.59016 1.59045 3.14145 1.06086 -1.06116 0.01103 -3.12899 -3.12416 0.01901 3.14025 -0.04178 -0.00785 3.09331 -0.01706 3.09474 3.13115 -0.04023 -0.01101 3.12900 3.12420 -0.01898 -3.14026 0.04177 0.00782 -3.09334 0.01703 -3.09479 -3.13116 0.04021 0.01860 -3.13138 -3.12469 0.00852 3.13916 -0.00718 -0.00079 3.13605 -0.01861 3.13137 3.12469 -0.00852 -3.13917 0.00717 0.00078 -3.13607 0.00247 3.13348 -3.10847 0.02254 -0.00246 -3.13348 3.10849 -0.02252 3.12992 -0.00223 -0.00697 -3.13912 -3.12994 0.00222 0.00695 3.13911 0.00958 -3.14145 -3.12162 0.01054 -0.00957 3.14145 3.12164 -0.01052 0.00000 0.00000 0.00012 -0.00002 0.00010 -0.00015 0.00012 0.00010 -0.00015 0.00012 -0.00029 -0.00008 -0.00029 -0.00008 0.00005 -0.00039 -0.00001 -0.00039 -0.00001 -0.00033 -0.00033 0.00035 -0.00003 0.00035 -0.00003 -0.00014 -0.00014 -0.00004 -0.00017 -0.00017 -0.00001 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00012 0.00006 -0.00020 0.00015 0.00006 -0.00020 0.00015 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00018 -0.00012 -0.00006 0.00018 -0.00012 -0.00006 -0.00023 -0.00013 0.00036 -0.00023 -0.00013 0.00036 -0.00006 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00019 0.00013 0.00006 -0.00019 0.00013 0.00006 -0.00020 0.00001 0.00001 0.00003 0.00003 0.00011 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00136 0.00136 0.00016 0.00007 0.00020 -0.00011 -0.00022 0.00020 -0.00011 -0.00022 -0.00009 -0.00056 -0.00009 -0.00056 -0.00002 0.00011 -0.00001 0.00011 -0.00001 -0.00008 -0.00008 -0.00019 -0.00003 -0.00019 -0.00003 -0.00008 -0.00008 -0.00003 -0.00008 -0.00008 -0.00036 -0.00011 0.00002 0.00009 -0.00011 0.00002 0.00009 0.00007 -0.00043 0.00036 0.00007 -0.00043 0.00036 -0.00007 -0.00007 0.00013 -0.00006 0.00003 0.00003 0.00010 0.00017 -0.00026 0.00010 0.00017 -0.00026 -0.00015 -0.00059 0.00074 -0.00015 -0.00059 0.00074 0.00001 -0.00027 0.00027 0.00001 -0.00027 0.00027 -0.00044 -0.00007 0.00050 -0.00044 -0.00007 0.00050 0.00009 -0.00008 -0.00008 0.00007 0.00007 -0.00006 -0.00015 0.00014 0.00001 -0.00008 0.00011 0.00002 0.00001 0.00006 0.00005 0.00002 -0.00028 -0.00002 -0.00032 -0.00011 0.00006 -0.00007 0.00010 -0.00002 -0.00001 -0.00007 -0.00005 -0.00002 0.00028 0.00002 0.00032 0.00011 -0.00006 0.00007 -0.00010 0.00022 0.00015 0.00023 0.00016 0.00004 0.00003 0.00003 0.00002 -0.00022 -0.00015 -0.00023 -0.00016 -0.00004 -0.00003 -0.00003 -0.00001 0.00009 0.00016 -0.00009 -0.00003 -0.00009 -0.00015 0.00009 0.00003 -0.00006 -0.00009 -0.00005 -0.00007 0.00006 0.00009 0.00005 0.00007 -0.00001 0.00001 -0.00007 -0.00005 0.00001 -0.00001 0.00007 0.00005 -0.00044 -0.00044 0.00023 -0.00004 0.00024 -0.00021 0.00044 0.00024 -0.00021 0.00044 -0.00058 0.00012 -0.00058 0.00012 0.00016 -0.00076 -0.00002 -0.00076 -0.00002 -0.00054 -0.00054 0.00102 -0.00005 0.00102 -0.00005 -0.00034 -0.00034 -0.00010 -0.00040 -0.00041 0.00017 -0.00004 -0.00037 0.00041 -0.00004 -0.00038 0.00041 0.00018 -0.00054 0.00035 0.00018 -0.00054 0.00035 0.00005 0.00005 -0.00009 -0.00010 0.00006 0.00006 0.00076 -0.00068 -0.00009 0.00076 -0.00067 -0.00010 -0.00086 -0.00021 0.00107 -0.00086 -0.00021 0.00107 -0.00028 -0.00017 0.00045 -0.00028 -0.00017 0.00045 -0.00063 0.00066 -0.00003 -0.00063 0.00066 -0.00003 -0.00145 0.00022 0.00023 -0.00006 -0.00005 0.00103 0.00013 -0.00021 0.00004 0.00085 -0.00077 -0.00023 -0.00040 -0.00018 -0.00034 0.00182 0.00217 0.00176 0.00211 0.00115 0.00061 0.00122 0.00067 0.00023 0.00040 0.00017 0.00033 -0.00182 -0.00217 -0.00175 -0.00210 -0.00115 -0.00060 -0.00121 -0.00067 -0.00165 -0.00015 -0.00148 0.00002 -0.00070 -0.00072 -0.00087 -0.00088 0.00166 0.00015 0.00148 -0.00002 0.00070 0.00071 0.00087 0.00088 -0.00096 -0.00086 -0.00039 -0.00029 0.00095 0.00086 0.00038 0.00029 0.00092 0.00050 0.00094 0.00052 -0.00092 -0.00050 -0.00093 -0.00052 -0.00008 0.00034 -0.00017 0.00025 0.00008 -0.00034 0.00017 -0.00025 0.00091 0.00091 0.00039 0.00004 0.00044 -0.00032 0.00022 0.00044 -0.00032 0.00022 -0.00067 -0.00045 -0.00067 -0.00044 0.00014 -0.00065 -0.00004 -0.00065 -0.00004 -0.00061 -0.00061 0.00083 -0.00008 0.00083 -0.00008 -0.00042 -0.00042 -0.00013 -0.00048 -0.00048 -0.00019 -0.00014 -0.00036 0.00050 -0.00014 -0.00036 0.00050 0.00025 -0.00096 0.00071 0.00025 -0.00096 0.00071 -0.00002 -0.00001 0.00004 -0.00016 0.00008 0.00008 0.00086 -0.00051 -0.00036 0.00086 -0.00051 -0.00036 -0.00100 -0.00080 0.00181 -0.00100 -0.00080 0.00181 -0.00027 -0.00044 0.00071 -0.00027 -0.00044 0.00071 -0.00106 0.00059 0.00048 -0.00106 0.00059 0.00048 -0.00136 0.00014 0.00014 0.00001 0.00001 0.00097 -0.00002 -0.00007 0.00005 0.00076 -0.00066 -0.00021 -0.00038 -0.00011 -0.00029 0.00185 0.00189 0.00174 0.00179 0.00104 0.00067 0.00114 0.00077 0.00021 0.00038 0.00010 0.00028 -0.00184 -0.00189 -0.00174 -0.00178 -0.00103 -0.00066 -0.00114 -0.00077 -0.00143 0.00000 -0.00125 0.00018 -0.00066 -0.00069 -0.00084 -0.00087 0.00144 0.00001 0.00125 -0.00018 0.00066 0.00069 0.00084 0.00087 -0.00087 -0.00070 -0.00048 -0.00032 0.00086 0.00070 0.00048 0.00031 0.00086 0.00042 0.00089 0.00045 -0.00085 -0.00041 -0.00088 -0.00045 -0.00009 0.00035 -0.00025 0.00020 0.00009 -0.00035 0.00024 -0.00020 3.45527 3.45527 2.67671 2.79703 2.76296 2.68718 2.71879 2.76296 2.68718 2.71879 2.67209 2.72490 2.67209 2.72490 2.06441 2.62734 2.06650 2.62734 2.06650 2.62080 2.62080 2.71522 2.06890 2.71522 2.06890 2.06652 2.06652 2.07963 2.09185 2.09185 1.99484 2.06461 2.09519 2.12336 2.06461 2.09520 2.12335 2.09399 2.03285 2.15634 2.09399 2.03285 2.15635 2.07414 2.07412 2.13424 2.11412 2.08452 2.08452 2.10243 2.06527 2.11509 2.10243 2.06526 2.11509 2.07601 2.06047 2.14669 2.07601 2.06047 2.14669 2.10621 2.10368 2.07325 2.10621 2.10368 2.07325 2.08283 2.10058 2.09975 2.08283 2.10057 2.09974 1.84322 1.93422 1.93421 1.92101 1.92100 1.90948 -1.59019 1.59038 3.14150 1.06162 -1.06182 0.01082 -3.12937 -3.12427 0.01872 -3.14109 -0.03989 -0.00611 3.09510 -0.01602 3.09541 3.13230 -0.03946 -0.01080 3.12938 3.12431 -0.01870 3.14108 0.03988 0.00609 -3.09512 0.01600 -3.09544 -3.13230 0.03944 0.01716 -3.13138 -3.12594 0.00870 3.13850 -0.00787 -0.00163 3.13518 -0.01717 3.13137 3.12594 -0.00870 -3.13851 0.00786 0.00162 -3.13520 0.00160 3.13278 -3.10895 0.02222 -0.00160 -3.13278 3.10897 -0.02221 3.13078 -0.00181 -0.00608 -3.13867 -3.13079 0.00181 0.00607 3.13867 0.00949 -3.14110 -3.12186 0.01074 -0.00948 3.14110 3.12188 -0.01073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000118 0.007357 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.120192e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 12 13 8 18 6 8 10 7 8 11 9 12 9 13 19 14 20 15 21 16 17 16 22 17 23 24 25 26 27 28 1.828 1.828 1.4162 1.4801 1.4619 1.4222 1.4386 1.4619 1.4222 1.4386 1.4144 1.4422 1.4144 1.4422 1.0924 1.3907 1.0936 1.3907 1.0936 1.3872 1.3872 1.4364 1.0949 1.4364 1.0949 1.0938 1.0938 1.1006 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 8 6 6 8 7 7 8 4 4 9 5 5 9 3 3 4 6 6 7 4 4 14 5 5 15 1 1 6 2 2 7 10 10 16 11 11 17 12 12 14 13 13 15 3 3 3 26 26 27 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 10 10 8 11 11 9 12 12 9 13 13 4 5 5 7 19 19 14 20 20 15 21 21 6 16 16 7 17 17 16 22 22 17 23 23 14 24 24 15 25 25 26 27 28 27 28 28 114.3071 118.3019 120.0662 121.6308 118.3019 120.0665 121.6305 119.9626 116.5288 123.5085 119.9626 116.5287 123.5086 118.8407 118.8392 122.2805 121.1395 119.4293 119.4295 120.4113 118.3601 121.206 120.4111 118.3597 121.2066 119.0044 118.102 122.8931 119.0043 118.1022 122.893 120.6924 120.5571 118.7478 120.6924 120.5572 118.7477 119.3981 120.3205 120.2792 119.3982 120.3204 120.2792 105.6866 110.8149 110.8136 110.0647 110.0646 109.3497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 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 18 18 8 8 8 8 8 10 10 6 6 10 10 6 6 8 8 8 8 11 11 7 7 11 11 7 7 8 8 4 4 12 12 4 4 9 9 5 5 13 13 5 5 9 9 4 4 20 20 5 5 21 21 1 1 6 6 2 2 7 7 10 10 22 22 11 11 23 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 18 18 18 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 5 26 27 28 9 12 9 12 3 5 3 5 14 20 14 20 9 13 9 13 3 4 3 4 15 21 15 21 7 19 7 19 1 16 1 16 6 19 6 19 2 17 2 17 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 12 24 12 24 13 25 13 -91.1096 91.1263 179.9917 60.7827 -60.8 0.6321 -179.2777 -179.0012 1.089 -180.077 -2.3938 -0.4498 177.2334 -0.9776 177.3155 179.4017 -2.3052 -0.6306 179.2785 179.0037 -1.0873 180.0763 2.3931 0.4481 -177.2352 0.9758 -177.3181 -179.4024 2.3036 1.0654 -179.4148 -179.0313 0.4884 179.8608 -0.4111 -0.0455 179.6826 -1.0662 179.4141 179.0314 -0.4883 -179.861 0.4107 0.0445 -179.6838 0.1415 179.5351 -178.1023 1.2913 -0.1411 -179.5353 178.1036 -1.2906 179.3311 -0.1278 -0.3992 -179.8581 -179.3322 0.1274 0.3984 179.858 0.549 -179.9918 -178.8554 0.6037 -0.5482 179.992 178.8568 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.06589999999983 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.088916 0.000000 6.414762 6.414704 0.000000 4.035856 5.372228 2.411614 0.000000 5.372219 4.035855 2.411541 2.470596 0.000000 2.727067 4.456395 3.710923 1.433555 2.843593 0.000000 4.456387 2.727065 3.710879 2.843601 1.433556 2.441096 0.000000 5.164535 5.164538 1.395453 1.408561 1.408558 2.437726 2.437730 0.000000 3.056626 3.056630 4.194872 2.457014 2.457008 1.402303 1.402299 2.800519 0.000000 4.524496 6.769885 2.840844 1.441720 3.793495 2.489163 4.284972 2.492348 3.771028 0.000000 6.769884 4.524501 2.840710 3.793494 1.441724 4.284971 2.489171 2.492339 3.771030 4.983428 0.000000 1.725617 5.338115 4.859977 2.448694 4.287721 1.445585 3.785533 3.735537 2.507414 2.799018 5.729159 0.000000 5.338115 1.725618 4.859901 4.287729 2.448692 3.785538 1.445586 3.735537 2.507418 5.729160 2.799022 5.014371 0.000000 4.007488 7.310641 4.203381 2.438432 4.908776 2.855036 5.107314 3.730624 4.257061 1.362813 6.202242 2.419565 6.533925 0.000000 7.310642 4.007494 4.203244 4.908775 2.438431 5.107313 2.855041 3.730613 4.257063 6.202240 1.362810 6.533923 2.419568 7.346457 0.000000 2.666394 6.680842 5.069373 2.827467 5.119757 2.466524 4.907502 4.235828 3.755716 2.429274 6.530508 1.363680 6.231690 1.436020 7.498834 0.000000 6.680842 2.666396 5.069262 5.119760 2.827465 4.907504 2.466525 4.235821 3.755717 6.530507 2.429275 6.231688 1.363680 7.498834 1.436024 7.373671 0.000000 7.116794 7.117152 1.452810 3.233099 3.233413 4.499157 4.499399 2.382657 4.993474 3.447242 3.447783 5.563113 5.563511 4.730302 4.730897 5.674223 5.674758 0.000000 2.614185 2.614194 5.288877 3.446874 3.446870 2.161953 2.161950 3.894499 1.094021 4.648736 4.648742 2.748265 2.748273 4.901728 4.901736 4.107054 4.107062 6.057260 0.000000 5.616370 7.516644 2.467326 2.171558 4.102636 3.458334 4.891971 2.697293 4.625476 1.092347 5.062827 3.890814 6.303110 2.150712 6.375967 3.435885 6.925761 2.931016 5.583277 0.000000 7.516634 5.616376 2.467154 4.102616 2.171553 4.891955 3.458337 2.697266 4.625469 5.062809 1.092349 6.303095 3.890819 6.375952 2.150721 6.925747 3.435894 2.931575 5.583276 4.904034 0.000000 4.839116 8.398483 4.873313 3.438853 5.890720 3.943836 6.177021 4.631963 5.345988 2.143840 7.122980 3.388678 7.609890 1.089410 8.319044 2.172790 8.543575 5.278115 5.968670 2.510138 7.190716 0.000000 8.398486 4.839121 4.873166 5.890719 3.438853 6.177021 3.943841 4.631953 5.345990 7.122978 2.143839 7.609890 3.388680 8.319046 1.089410 8.543577 2.172791 5.278769 5.968679 7.190733 2.510155 9.258844 0.000000 2.829617 7.436917 6.128892 3.917710 6.189700 3.462065 5.888603 5.326181 4.651854 3.401531 7.608609 2.146948 7.156641 2.181730 8.546614 1.090564 8.350265 6.688430 4.824184 4.321670 8.016191 2.473809 9.601035 0.000000 7.436922 2.829624 6.128774 6.189704 3.917707 5.888608 3.462067 5.326174 4.651858 7.608608 3.401529 7.156643 2.146949 8.546614 2.181730 8.350267 1.090564 6.689006 4.824197 8.016205 4.321679 9.601033 2.473805 9.294911 0.000000 8.066381 8.066914 1.994233 4.092365 4.092834 5.439287 5.439649 3.246859 5.979238 4.081419 4.082326 6.456715 6.457335 5.346812 5.347841 6.439945 6.440830 1.096502 7.059587 3.320689 3.321733 5.739970 5.741166 7.423320 7.424289 0.000000 6.714801 7.367695 2.098899 3.056145 3.715255 4.286873 4.773608 2.672866 4.989053 2.986673 4.233468 5.138904 5.955435 4.113549 5.494733 5.090960 6.264057 1.093606 6.003627 2.515706 3.897034 4.581535 6.141300 6.037133 7.296460 1.808734 0.000000 7.367878 6.715763 2.098826 3.715372 3.056890 4.773877 4.287653 2.673200 4.989609 4.233294 2.987515 5.955543 5.139849 5.494524 4.114483 6.263978 5.091961 1.093610 6.004211 3.896738 2.516312 6.140974 4.582410 7.296333 6.038162 1.808738 1.805742 0.000000 0.4314804 0.3164644 0.1854269 -9.96528 -9.95045 -9.93304 -9.93303 -9.92793 -9.92792 -9.91928 -9.91927 -9.91760 -9.91759 -9.91303 -9.91302 -9.91199 -9.19188 -9.19186 -7.01703 -7.01702 -7.00385 -7.00385 -7.00319 -7.00318 -0.97871 -0.84335 -0.83465 -0.79742 -0.77417 -0.74770 -0.70977 -0.69404 -0.67665 -0.65901 -0.63363 -0.59695 -0.58570 -0.53815 -0.53400 -0.50670 -0.49052 -0.47388 -0.44489 -0.43566 -0.43541 -0.42846 -0.42004 -0.41329 -0.40041 -0.39014 -0.38957 -0.38047 -0.36966 -0.36246 -0.35665 -0.33456 -0.32852 -0.32267 -0.31594 -0.30163 -0.29548 -0.28697 -0.27727 -0.27287 -0.24923 -0.23910 -0.23370 -0.22478 -0.18631 -0.10100 -0.05686 -0.04064 -0.00367 0.00883 0.01967 0.02148 0.04975 0.08865 0.09326 0.10552 0.10918 0.12324 0.12814 0.13938 0.14436 0.15174 0.15294 0.15809 0.16493 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97452 1.00925 1.09001 0.91666 1.80362 1.78336 1.80204 0.22678 0.22830 0.22753 0.93948 0.68322 0.91286 0.94606 0.53281 0.95402 0.74381 1.22405 0.97452 1.00925 1.09001 0.91666 1.80362 1.78336 1.80204 0.22678 0.22830 0.22753 0.93947 0.68322 0.91286 0.94606 0.53281 0.95403 1.13227 0.85947 0.93689 0.90985 1.37699 0.99291 1.08191 0.47920 0.19518 0.32180 1.17429 0.81371 0.75123 0.46628 0.92900 0.91544 0.79127 -0.02797 -0.26449 0.22054 1.17429 0.81371 0.75123 0.46630 0.92900 0.91544 0.79126 -0.02799 -0.26448 0.22054 1.17428 0.81371 0.75137 0.41592 0.92211 0.91611 0.79451 -0.17619 -0.36714 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0.21372 0.51446 0.21372 0.51779 0.24384 0.51779 0.24384 0.51362 0.22926 0.51363 0.22926 0.51546 0.24734 0.51832 0.24948 0.51832 0.24949 -0.0012 -3.1748 1.3645 3.4556 -101.0317 -113.8214 -121.6805 0.0004 0.0007 -5.1674 11.1462 -1.6435 -9.5027 0.0004 0.0007 -5.1674 -0.0083 -154.7064 -13.3346 -0.0102 -56.6276 -9.7446 -0.0007 -38.1028 11.2532 0.0020 -3602.3250 -2804.1926 -194.8795 -0.0230 -0.0109 0.1176 -51.9622 -0.0718 -8.3152 -1180.5679 -782.0224 -532.6318 5.6455 -0.0259 0.0300 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 0 267.06589999999983 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.155885 0.000000 6.573801 6.573784 0.000000 4.163862 5.493762 2.443656 0.000000 5.493762 4.163859 2.443636 2.491073 0.000000 2.824519 4.547573 3.770998 1.461863 2.876505 0.000000 4.547573 2.824517 3.770986 2.876506 1.461863 2.463693 0.000000 5.300180 5.300178 1.416249 1.422164 1.422163 2.476082 2.476082 0.000000 3.137501 3.137501 4.258921 2.490530 2.490530 1.414364 1.414364 2.842678 0.000000 4.654760 6.885747 2.859857 1.438607 3.809090 2.512746 4.314712 2.497619 3.801124 0.000000 6.885749 4.654762 2.859817 3.809088 1.438607 4.314712 2.512748 2.497614 3.801126 4.993659 0.000000 1.827966 5.411701 4.913480 2.469873 4.316904 1.442189 3.804933 3.767500 2.516446 2.827223 5.755164 0.000000 5.411702 1.827966 4.913458 4.316904 2.469872 3.804934 1.442189 3.767498 2.516448 5.755164 2.827225 5.032125 0.000000 4.113857 7.421757 4.250337 2.455402 4.946253 2.875793 5.148201 3.761910 4.289838 1.390669 6.236345 2.437976 6.571640 0.000000 7.421760 4.113859 4.250297 4.946251 2.455400 5.148201 2.875795 3.761906 4.289840 6.236345 1.390669 6.571641 2.437978 7.400994 0.000000 2.766704 6.780954 5.123353 2.852081 5.162554 2.485387 4.948860 4.274038 3.788596 2.456910 6.569413 1.387192 6.271445 1.436395 7.555074 0.000000 6.780955 2.766705 5.123320 5.162552 2.852078 4.948859 2.485386 4.274034 3.788597 6.569411 2.456910 6.271444 1.387192 7.555072 1.436396 7.433582 0.000000 7.269220 7.269348 1.480102 3.284640 3.284768 4.562198 4.562294 2.433550 5.054309 3.496228 3.496449 5.617696 5.617854 4.794508 4.794756 5.733047 5.733266 0.000000 2.670360 2.670365 5.351219 3.479626 3.479627 2.170706 2.170708 3.934970 1.092367 4.680093 4.680097 2.758740 2.758745 4.933175 4.933181 4.141141 4.141146 6.110988 0.000000 5.747786 7.651583 2.494264 2.181757 4.133416 3.492501 4.938335 2.715659 4.668488 1.093565 5.089493 3.920300 6.345560 2.169271 6.428338 3.456642 6.980500 3.009721 5.624672 0.000000 7.651580 5.747788 2.494207 4.133404 2.181752 4.938327 3.492500 2.715644 4.668485 5.089483 1.093565 6.345553 3.920302 6.428329 2.169276 6.980494 3.456645 3.009940 5.624672 4.947676 0.000000 4.951435 8.515151 4.907271 3.453389 5.925612 3.970309 6.220569 4.657143 5.384438 2.163519 7.152756 3.419366 7.650569 1.094854 8.371818 2.185104 8.600385 5.332824 6.008294 2.513984 7.236931 0.000000 8.515154 4.951436 4.907229 5.925611 3.453388 6.220570 3.970311 4.657140 5.384440 7.152757 2.163520 7.650570 3.419367 8.371820 1.094854 8.600388 2.185103 5.333100 6.008300 7.236941 2.513995 9.308026 0.000000 2.879062 7.511212 6.190872 3.945847 6.230848 3.472339 5.920752 5.367809 4.671614 3.443716 7.646840 2.156990 7.185169 2.200891 8.598313 1.093778 8.401642 6.754818 4.841287 4.358421 8.073508 2.514536 9.654625 0.000000 7.511214 2.879064 6.190838 6.230846 3.945844 5.920752 3.472338 5.367805 4.671615 7.646839 3.443716 7.185169 2.156990 8.598311 2.200891 8.401643 1.093778 6.755054 4.841292 8.073515 4.358426 9.654623 2.514535 9.334833 0.000000 8.251359 8.251542 2.069492 4.177044 4.177213 5.536641 5.536771 3.331124 6.074806 4.162684 4.163006 6.544016 6.544238 5.440905 5.441279 6.528086 6.528407 1.100564 7.147183 3.430801 3.431160 5.820239 5.820674 7.519961 7.520312 0.000000 6.855208 7.504072 2.140399 3.114780 3.768738 4.344723 4.829983 2.732659 5.040449 3.055749 4.285007 5.188410 6.001090 4.186057 5.558508 5.147307 6.318842 1.107212 6.044808 2.630153 3.982213 4.648715 6.199234 6.101125 7.354757 1.809223 0.000000 7.504109 6.855541 2.140383 3.768741 3.115065 4.830043 4.345004 2.732769 5.040628 4.284895 3.056106 6.001084 5.188763 5.558369 4.186459 6.318753 5.147709 1.107213 6.044995 3.982076 2.630431 6.199047 4.649112 7.354648 6.101542 1.809223 1.806714 0.000000 0.4106994 0.3107381 0.1800017 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8252 LenP2D= 26815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1571.59361904651 -1571.65225579688 -0.058636750373 -1571.83740179547 -0.185145998584 -1571.82198292481 0.015418870652 -1571.87814009793 -0.056157173117 -1571.88825610266 -0.010116004728 -1571.88877148187 -0.000515379209 -1571.88885776898 -0.000086287113 -1571.88886509619 -0.000007327212 -1571.88864851052 0.000216585669 -1571.88864907228 -0.000000561755 -1571.88864894264 0.000000129640 -1571.88864925881 -0.000000316169 -1571.88864927772 -0.000000018912 -1571.88864928095 -0.000000003231 -1571.88864928120 -0.000000000247 -1571.88864928121 -0.000000000015 -1571.88864928124 -0.000000000029 -1571.88864928 18 1.567015538495e+03 -6.621792520628e+03 2.023540427761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75464449e-04 -1.24907440e+00 5.36841265e-01 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 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002143487 0.046786355 0.003674634 0.002157482 0.046785715 0.003670170 -0.000006358 -0.000986601 -0.010773466 -0.007166737 -0.007843578 -0.000772651 0.007167097 -0.007841980 -0.000769398 -0.008639845 0.006859849 0.001121691 0.008644925 0.006854396 0.001121658 0.000007727 0.000291162 -0.006001486 0.000000018 0.011456657 0.001154385 0.021100282 -0.014754022 -0.000452607 -0.021108825 -0.014748414 -0.000454914 0.016774798 -0.023053182 -0.001733255 -0.016782122 -0.023047080 -0.001731489 -0.017101252 0.010653364 0.000762976 0.017106113 0.010650560 0.000765230 -0.016704649 -0.013740413 -0.001163551 0.016699843 -0.013748014 -0.001161449 0.000004098 -0.011274070 -0.007210392 -0.000000282 -0.001243591 -0.000217592 -0.001210444 -0.001003803 -0.000833508 0.001209838 -0.001002935 -0.000832328 -0.002610672 -0.002816257 -0.000401206 0.002609997 -0.002817135 -0.000400759 -0.000810635 0.003046794 0.000205995 0.000811857 0.003047125 0.000205781 -0.000003379 -0.005864072 0.007574905 -0.005399997 -0.000319220 0.007323302 0.005394609 -0.000327609 0.007329324 0.046786355 0.011114533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.90292813661 -1571.90305717792 -0.000129041315 -1571.90303940671 0.000017771211 -1571.90306807989 -0.000028673179 -1571.90306845491 -0.000000375023 -1571.90306856174 -0.000000106827 -1571.90306858182 -0.000000020077 -1571.90306858343 -0.000000001613 -1571.90306858362 -0.000000000187 -1571.90306858362 0.000000000001 -1571.90306858360 0.000000000016 -1571.90306858 11 1.566032040194e+03 -6.574946396174e+03 2.000713476352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707971 -100.707970 -18.791729 -9.974775 -9.974774 -9.974758 -9.956641 -9.941320 -9.941316 -9.936346 -9.936336 -9.927017 -9.927009 -9.924775 -9.924770 -9.919742 -9.919736 -9.917954 -9.186995 -9.186973 -7.012644 -7.012644 -6.999079 -6.999078 -6.998693 -6.998692 -0.967756 -0.828944 -0.814261 -0.781235 -0.765138 -0.744718 -0.709938 -0.693277 -0.679706 -0.658155 -0.633261 -0.599447 -0.584049 -0.538641 -0.534717 -0.508263 -0.488394 -0.470659 -0.442414 -0.435765 -0.435047 -0.424795 -0.417851 -0.407991 -0.395596 -0.389343 -0.386112 -0.376764 -0.371075 -0.356791 -0.354661 -0.333690 -0.331059 -0.323816 -0.313686 -0.295355 -0.294887 -0.286959 -0.275113 -0.271368 -0.252416 -0.240342 -0.236598 -0.229775 -0.187871 -0.107996 -0.062687 -0.046926 -0.021223 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1.394579 1.435155 1.443488 1.718205 5.871342 5.879660 5.909022 5.911037 5.938571 5.939980 8.827916 8.915960 22.226198 22.437846 22.503509 22.509903 22.551621 22.554183 22.602509 22.614765 22.648939 22.685734 22.701659 22.742965 22.765335 22.770628 22.798345 41.544791 217.731102 217.834402 137.016808 137.016842 29.117562 15.954416 15.953969 15.955835 15.958612 15.952651 15.953262 15.952060 15.953034 15.954113 15.954973 15.955278 15.955853 15.953900 15.954406 15.952530 21.398220 21.398161 20.479277 20.479281 20.497486 20.497505 20.497431 20.497431 2.497770 1.702891 1.933733 2.319970 2.207117 1.597079 2.031999 1.669663 2.046380 1.797072 1.652370 1.563649 1.545928 1.723881 1.615432 1.641507 1.217074 1.470247 1.518551 1.489220 1.308203 1.479584 1.240871 1.396746 1.797397 1.486292 1.484312 1.035972 1.399442 1.403693 1.112963 1.573343 1.617541 1.586585 1.620372 1.712505 1.971963 1.075178 2.382112 2.393466 1.849380 1.400138 2.055457 1.733062 1.447016 1.464171 1.469496 1.574515 2.699820 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2.929452 2.886540 2.995266 5.420236 16.518803 16.517317 16.577855 16.577128 16.510257 16.513654 34.869767 34.925713 57.410010 57.406694 57.407727 57.392281 57.400645 57.400731 57.410819 57.409673 57.401493 57.406680 57.403365 57.394806 57.382161 57.402909 57.380425 105.841721 561.949448 562.062674 1.566032040194D+03 PT1108.500S 2018-03-19T22:14:12.000+01:00 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 Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H H 0.001621 0.001615 -0.286473 0.230720 0.230700 0.554492 0.554505 -0.033740 -0.666879 -0.400811 -0.400831 -0.380934 -0.380925 -0.237872 -0.237846 -0.263257 -0.263258 -0.535214 0.278191 0.271813 0.271820 0.238370 0.238369 0.257116 0.257115 0.237205 0.232200 0.232187 0.00000 -9.97476 -9.95664 -9.94132 -9.94132 -9.93635 -9.93634 -9.92702 -9.92701 -9.92478 -9.92477 -9.91974 -9.91974 -9.91795 -9.18699 -9.18697 -7.01264 -7.01264 -6.99908 -6.99908 -6.99869 -6.99869 -0.96776 -0.82894 -0.81426 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70797 -100.70797 -18.79173 -9.97477 -9.97477 -9.97476 -9.95664 -9.94132 -9.94132 -9.93635 -9.93634 -9.92702 -9.92701 -9.92478 -9.92477 -9.91974 -9.91974 -9.91795 -9.18699 -9.18697 -7.01264 -7.01264 -6.99908 -6.99908 -6.99869 -6.99869 -0.96776 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10PY 10PZ 2 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22401 0.97485 1.00958 1.09105 0.92217 1.80327 1.78201 1.80218 0.22713 0.22897 0.22782 0.93118 0.65867 0.91102 0.96195 0.57637 0.97144 0.74383 1.22401 0.97485 1.00958 1.09105 0.92217 1.80327 1.78201 1.80218 0.22713 0.22897 0.22782 0.93117 0.65868 0.91102 0.96194 0.57639 0.97144 1.13232 0.85944 0.93936 0.91592 1.37418 0.98433 1.07054 0.48233 0.20824 0.32657 1.17432 0.81374 0.75040 0.48264 0.92528 0.90203 0.78884 -0.03667 -0.27291 0.22278 1.17432 0.81374 0.75040 0.48264 0.92528 0.90203 0.78884 -0.03668 -0.27290 0.22279 1.17432 0.81375 0.75067 0.44130 0.92033 0.90310 0.79245 -0.17339 -0.38395 0.20290 1.17432 0.81375 0.75067 0.44130 0.92031 0.90311 0.79245 -0.17344 -0.38390 0.20290 1.17440 0.81370 0.76199 0.37648 0.95510 0.76283 0.81762 0.19435 -0.01398 0.20751 1.17431 0.81388 0.74525 0.61044 0.90544 0.96081 0.76403 0.25669 0.21669 0.23870 1.17436 0.81401 0.75192 0.55020 0.90846 0.95107 0.75943 0.05872 0.19910 0.23703 1.17436 0.81401 0.75192 0.55020 0.90847 0.95107 0.75943 0.05872 0.19911 0.23703 1.17448 0.81376 0.74132 0.73663 0.95762 0.74374 0.82936 0.11541 -0.02538 0.25781 1.17448 0.81376 0.74132 0.73663 0.95761 0.74375 0.82936 0.11537 -0.02534 0.25781 1.17440 0.81413 0.75404 0.53696 0.94639 0.90304 0.75724 0.10774 -0.00252 0.24462 1.17440 0.81413 0.75404 0.53695 0.94638 0.90304 0.75723 0.10768 -0.00247 0.24462 1.17437 0.81407 0.75310 0.53288 0.93389 0.91334 0.76988 0.10028 0.03989 0.22786 1.17437 0.81407 0.75310 0.53288 0.93391 0.91333 0.76987 0.10034 0.03983 0.22787 1.17439 0.81430 0.74714 0.69452 0.96836 0.89746 0.75634 0.20300 0.17561 0.09781 0.50762 0.20567 0.51283 0.21234 0.51282 0.21233 0.51487 0.24898 0.51487 0.24898 0.51123 0.23102 0.51123 0.23102 0.51322 0.24778 0.51249 0.25580 0.51249 0.25581 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 Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H H -0.047524 -0.047526 -0.293230 0.249548 0.249543 0.558522 0.558526 -0.050007 -0.686239 -0.404304 -0.404310 -0.344745 -0.344744 -0.236030 -0.236022 -0.259572 -0.259571 -0.528917 0.286713 0.274838 0.274841 0.236149 0.236149 0.257750 0.257749 0.239005 0.231708 0.231703 0.00000 -3.79080968e-04 -1.52388502e+00 5.28636930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 -3.8733 1.3437 4.0998 -100.8069 -115.2453 -122.0778 -0.0010 0.0003 -5.5798 11.9031 -2.5353 -9.3678 -0.0010 0.0003 -5.5798 -0.0088 -170.7096 -13.5743 -0.0037 -63.8907 -11.6927 0.0004 -42.4314 13.0425 0.0031 -3650.8519 -2943.0355 -206.2374 -0.0073 -0.0563 0.1352 -75.1963 -0.1191 -21.5242 -1223.9336 -799.0594 -555.8275 4.3110 -0.0495 0.0406 0 -1571.9030686 3.595E-9 2.795E-4 8.849667,-1.8849391,-6.9647279,-0.0007562,0.0002159,-4.1484185 C01[X(C15H10Cl2O1)] -0.0003791 -1.523885 0.5286369 @ 0.000027081 0.000002030 0.000027538 -0.000026956 0.000001845 0.000027448 -0.000002703 -0.000209031 -0.000125628 0.000222839 -0.000314511 -0.000010921 -0.000223052 -0.000314090 -0.000009873 0.000402869 0.000599656 0.000070734 -0.000402752 0.000599564 0.000070801 0.000001321 0.000344150 0.000007550 -0.000000016 -0.000352951 -0.000130084 -0.000514565 0.000366098 0.000076386 0.000514434 0.000366300 0.000076399 -0.000243885 -0.000780795 -0.000052811 0.000243582 -0.000780722 -0.000052902 0.000272612 -0.000583171 -0.000060599 -0.000272732 -0.000583252 -0.000060502 -0.000009135 0.000879575 0.000071825 0.000009605 0.000879496 0.000071883 0.000001495 0.000164374 0.000408408 0.000000027 0.000048263 0.000013446 0.000027872 0.000009766 0.000023787 -0.000027464 0.000009661 0.000023447 0.000059753 -0.000040785 -0.000018188 -0.000059784 -0.000040878 -0.000018238 0.000103050 -0.000094995 -0.000011098 -0.000103073 -0.000095071 -0.000011035 0.000000170 0.000067801 -0.000107235 0.000095832 -0.000074185 -0.000150518 -0.000096425 -0.000074140 -0.000150017 267.06589999999983 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000275883 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06589999999983 0 1 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6761.inp" -scrdir="/scratch/" chk=000275883-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 000275883 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000878 0.000279 0.010929 0.002931 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.184233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.2978492139 216 496 216 71 71 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 28 28 28 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 0 267.06589999999983 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.155885 0.000000 6.573801 6.573784 0.000000 4.163861 5.493762 2.443657 0.000000 5.493762 4.163860 2.443635 2.491073 0.000000 2.824519 4.547573 3.770998 1.461863 2.876505 0.000000 4.547573 2.824517 3.770985 2.876506 1.461863 2.463693 0.000000 5.300180 5.300179 1.416249 1.422165 1.422162 2.476082 2.476082 0.000000 3.137501 3.137501 4.258921 2.490530 2.490530 1.414364 1.414364 2.842678 0.000000 4.654760 6.885747 2.859857 1.438607 3.809090 2.512746 4.314712 2.497619 3.801124 0.000000 6.885748 4.654761 2.859816 3.809088 1.438607 4.314711 2.512748 2.497613 3.801126 4.993658 0.000000 1.827966 5.411702 4.913480 2.469873 4.316904 1.442190 3.804934 3.767500 2.516447 2.827223 5.755164 0.000000 5.411702 1.827966 4.913457 4.316904 2.469872 3.804934 1.442189 3.767498 2.516447 5.755163 2.827224 5.032125 0.000000 4.113857 7.421758 4.250337 2.455402 4.946253 2.875794 5.148201 3.761911 4.289838 1.390669 6.236345 2.437976 6.571640 0.000000 7.421759 4.113859 4.250297 4.946251 2.455400 5.148200 2.875794 3.761905 4.289839 6.236344 1.390669 6.571641 2.437977 7.400994 0.000000 2.766704 6.780954 5.123353 2.852081 5.162554 2.485387 4.948860 4.274038 3.788596 2.456910 6.569412 1.387192 6.271444 1.436395 7.555073 0.000000 6.780956 2.766706 5.123319 5.162552 2.852078 4.948859 2.485387 4.274034 3.788597 6.569411 2.456910 6.271445 1.387193 7.555073 1.436395 7.433582 0.000000 7.269219 7.269348 1.480102 3.284640 3.284767 4.562197 4.562294 2.433550 5.054309 3.496228 3.496449 5.617696 5.617853 4.794507 4.794757 5.733046 5.733266 0.000000 2.670360 2.670365 5.351219 3.479625 3.479627 2.170706 2.170708 3.934970 1.092366 4.680093 4.680097 2.758740 2.758745 4.933175 4.933180 4.141140 4.141146 6.110987 0.000000 5.747785 7.651584 2.494265 2.181757 4.133415 3.492501 4.938335 2.715659 4.668489 1.093565 5.089493 3.920300 6.345559 2.169271 6.428338 3.456641 6.980500 3.009721 5.624672 0.000000 7.651579 5.747787 2.494206 4.133404 2.181751 4.938327 3.492499 2.715644 4.668485 5.089483 1.093565 6.345553 3.920301 6.428329 2.169276 6.980493 3.456645 3.009940 5.624671 4.947676 0.000000 4.951435 8.515152 4.907272 3.453389 5.925612 3.970309 6.220569 4.657144 5.384438 2.163519 7.152756 3.419366 7.650569 1.094855 8.371819 2.185104 8.600386 5.332824 6.008294 2.513984 7.236931 0.000000 8.515154 4.951436 4.907229 5.925611 3.453389 6.220570 3.970311 4.657140 5.384440 7.152757 2.163521 7.650571 3.419367 8.371820 1.094855 8.600388 2.185103 5.333100 6.008300 7.236941 2.513995 9.308027 0.000000 2.879062 7.511213 6.190872 3.945847 6.230848 3.472339 5.920752 5.367810 4.671615 3.443716 7.646840 2.156990 7.185169 2.200891 8.598313 1.093778 8.401643 6.754818 4.841287 4.358421 8.073508 2.514536 9.654626 0.000000 7.511215 2.879064 6.190838 6.230847 3.945845 5.920752 3.472338 5.367805 4.671616 7.646839 3.443717 7.185170 2.156991 8.598312 2.200891 8.401643 1.093778 6.755054 4.841293 8.073515 4.358426 9.654624 2.514535 9.334834 0.000000 8.251358 8.251542 2.069491 4.177044 4.177212 5.536641 5.536771 3.331124 6.074806 4.162684 4.163006 6.544016 6.544237 5.440905 5.441279 6.528085 6.528407 1.100564 7.147182 3.430801 3.431160 5.820239 5.820675 7.519961 7.520313 0.000000 6.855208 7.504072 2.140399 3.114781 3.768737 4.344722 4.829983 2.732659 5.040449 3.055749 4.285006 5.188411 6.001090 4.186057 5.558508 5.147307 6.318842 1.107212 6.044807 2.630153 3.982212 4.648716 6.199234 6.101125 7.354758 1.809223 0.000000 7.504108 6.855541 2.140383 3.768742 3.115064 4.830043 4.345004 2.732769 5.040628 4.284895 3.056106 6.001084 5.188763 5.558369 4.186459 6.318752 5.147709 1.107214 6.044994 3.982076 2.630431 6.199048 4.649113 7.354648 6.101542 1.809223 1.806714 0.000000 C15H10Cl2O 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 0 267.06589999999983 AuxInfo=1/0/N:18,14,15,10,11,16,17,9,4,5,6,7,12,13,8,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28ClClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s6s7;s4;s5;s1s6;s2s7;s10;s11;s12s14;s13s15;s3;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4106994 0.3107381 0.1800017 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= 9316 NPrTT= 46766 LenC2= 8252 LenP2D= 26815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1571.63940260895 -1571.68024560036 -0.040842991406 -1571.84877769351 -0.168532093154 -1571.83030461860 0.018473074909 -1571.88723379806 -0.056929179453 -1571.90255485078 -0.015321052726 -1571.90320983312 -0.000654982341 -1571.90330531447 -0.000095481349 -1571.90331797983 -0.000012665353 -1571.90306400104 0.000253978782 -1571.90306439665 -0.000000395609 -1571.90306447002 -0.000000073368 -1571.90306477581 -0.000000305787 -1571.90306478787 -0.000000012060 -1571.90306479185 -0.000000003986 -1571.90306479262 -0.000000000763 -1571.90306479261 0.000000000006 -1571.90306479259 0.000000000015 -1571.90306479 18 1.566032063350e+03 -6.574946537722e+03 2.000713560366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752319. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 1.00D+03 2.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 2.60D+02 3.33D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 2.09D+00 2.27D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 3.13D-03 5.85D-03. 75 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 5.59D-07 6.40D-05. 16 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 4.86D-11 7.34D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 8.34D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.938 -0.001 232.578 -0.001 -5.304 75.127 639.127 -0.003 531.286 -0.002 -29.534 116.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1892.900S 2018-03-19T22:22:13.000+01:00 -100.70797 -100.70797 -18.79173 -9.97477 -9.97477 -9.97476 -9.95664 -9.94132 -9.94132 -9.93634 -9.93633 -9.92702 -9.92701 -9.92477 -9.92477 -9.91974 -9.91974 -9.91795 -9.18699 -9.18697 -7.01264 -7.01264 -6.99908 -6.99908 -6.99869 -6.99869 -0.96776 -0.82894 -0.81426 -0.78123 -0.76514 -0.74472 -0.70994 -0.69328 -0.67971 -0.65815 -0.63326 -0.59945 -0.58405 -0.53864 -0.53472 -0.50826 -0.48839 -0.47066 -0.44241 -0.43576 -0.43505 -0.42479 -0.41785 -0.40799 -0.39560 -0.38934 -0.38611 -0.37676 -0.37107 -0.35679 -0.35466 -0.33369 -0.33106 -0.32382 -0.31369 -0.29535 -0.29489 -0.28696 -0.27511 -0.27137 -0.25242 -0.24034 -0.23660 -0.22978 -0.18787 -0.10800 -0.06269 -0.04693 -0.02122 -0.01962 -0.01028 0.00077 0.03802 0.07965 0.08922 0.10112 0.10585 0.11929 0.12594 0.13380 0.14008 0.14322 0.14484 0.15206 0.15622 0.17654 0.17917 0.19212 0.20202 0.20681 0.21245 0.21883 0.22849 0.23879 0.24692 0.25822 0.25881 0.26430 0.26608 0.28117 0.29211 0.30084 0.30453 0.31152 0.33372 0.33489 0.33854 0.34250 0.35559 0.35625 0.35919 0.36226 0.36630 0.36976 0.37480 0.38111 0.38644 0.39290 0.39707 0.40666 0.41740 0.41824 0.42391 0.44047 0.45648 0.46461 0.47546 0.47647 0.48568 0.49255 0.49964 0.53634 0.53674 0.55773 0.56250 0.56585 0.59922 0.60410 0.61477 0.62493 0.63683 0.65856 0.66914 0.68802 0.69024 0.70384 0.70709 0.73284 0.73601 0.76371 0.80804 0.81528 0.85101 0.85696 0.86652 0.89334 0.90949 0.91458 0.92828 0.94741 0.97117 0.98028 0.99481 1.00679 1.02046 1.05888 1.08222 1.08736 1.09774 1.12684 1.12886 1.14338 1.15759 1.18881 1.19684 1.20406 1.22795 1.25619 1.27773 1.29076 1.39458 1.43516 1.44349 1.71821 5.87134 5.87966 5.90902 5.91104 5.93857 5.93998 8.82792 8.91596 22.22620 22.43785 22.50351 22.50990 22.55162 22.55418 22.60251 22.61477 22.64894 22.68574 22.70166 22.74297 22.76534 22.77063 22.79835 41.54479 217.73110 217.83440 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 Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H H -0.047523 -0.047525 -0.293236 0.249535 0.249530 0.558501 0.558506 -0.049976 -0.686225 -0.404305 -0.404310 -0.344738 -0.344736 -0.236032 -0.236023 -0.259567 -0.259567 -0.528915 0.286712 0.274840 0.274843 0.236150 0.236150 0.257750 0.257750 0.239004 0.231706 0.231701 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 Cl Cl O C C C C C C C C C C C C C C C -0.047523 -0.047525 -0.293236 0.249535 0.249530 0.558501 0.558506 -0.049976 -0.399513 -0.129465 -0.129468 -0.344738 -0.344736 0.000119 0.000127 -0.001817 -0.001817 0.173496 0.00000 1.42774752e-04 1.51984729e+00 5.40157769e-01 2.96938147e+02 -1.28651813e-03 2.32577846e+02 -9.29994932e-04 -5.30374122e+00 7.51270559e+01 -8.5708 -6.4942 -0.0022 -0.0008 0.0003 4.3253 45.3136 72.0633 72.1511 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 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 45.3136 72.0631 72.1441 99.3155 119.2488 160.9115 165.3464 197.0399 204.2515 244.4053 264.4471 293.3156 299.3337 347.6693 360.3597 371.2424 425.0001 471.9785 486.9771 493.3350 523.8416 559.5924 562.2508 588.2597 651.4721 666.0397 685.3891 746.9577 756.4669 759.6888 803.4926 829.8506 836.8161 864.9636 908.4496 909.5524 916.7118 930.2130 936.6333 982.6743 983.3620 1052.7992 1058.0120 1075.6037 1110.0904 1116.8520 1148.5826 1167.1110 1170.0022 1216.7629 1233.9908 1272.8849 1318.1916 1339.8688 1368.6283 1391.2011 1418.8152 1427.1796 1436.6422 1443.6012 1459.3859 1461.6848 1474.4531 1528.4254 1547.7358 1570.6297 1621.4536 1623.8254 2961.7110 3051.1752 3119.9374 3144.2846 3144.3684 3166.2567 3166.6901 3176.2633 3176.7938 3177.3996 6.8077 4.8922 3.4547 4.8667 19.5965 1.0419 4.8178 4.3383 13.6868 3.9926 6.0270 7.9330 6.0549 4.1480 8.1443 8.8159 8.1692 7.7922 6.0952 3.6055 6.1052 4.9893 3.0783 6.2730 6.4290 4.8426 9.0477 2.7942 1.4494 7.2567 1.7390 2.9442 4.7834 4.5067 1.3849 1.4223 1.6559 8.7182 7.3785 1.3244 1.3267 2.2401 1.9357 6.7269 1.2444 2.6504 1.3868 1.1639 1.1857 1.8664 1.5878 2.5577 3.8413 2.0704 2.3189 3.3951 3.7443 4.1172 2.4111 1.9680 1.0530 2.5826 1.0983 7.1003 8.3615 6.0408 7.1337 7.4247 1.0313 1.1045 1.1012 1.0869 1.0869 1.0923 1.0923 1.0919 1.0988 1.0978 0.0082 0.0150 0.0106 0.0283 0.1642 0.0159 0.0776 0.0992 0.3364 0.1405 0.2483 0.4021 0.3196 0.2954 0.6231 0.7159 0.8694 1.0227 0.8516 0.5170 0.9871 0.9205 0.5733 1.2790 1.6076 1.2657 2.5042 0.9185 0.4887 2.4675 0.6615 1.1946 1.9736 1.9866 0.6734 0.6932 0.8199 4.4447 3.8138 0.7535 0.7559 1.4629 1.2767 4.5853 0.9035 1.9478 1.0779 0.9341 0.9563 1.6280 1.4245 2.4416 3.9327 2.1899 2.5592 3.8715 4.4409 4.9409 2.9319 2.4164 1.3213 3.2509 1.4067 9.7727 11.8013 8.7799 11.0502 11.5347 5.3297 6.0581 6.3156 6.3312 6.3317 6.4520 6.4534 6.4903 6.5336 6.5300 0.8165 0.8470 2.8125 2.8850 0.7325 0.0014 1.2958 0.0998 1.7916 2.8279 0.1688 6.4144 1.9672 8.7688 0.0612 2.2139 10.3536 0.0861 1.1677 0.0159 1.4234 0.0919 6.0359 1.7896 7.2951 0.3560 24.9684 0.0951 83.0706 86.6916 0.0162 58.9112 7.7781 0.0000 0.0001 0.4552 29.0134 93.9942 1.4680 0.0029 3.8930 17.0555 9.7395 11.2127 0.3726 14.3991 5.2709 3.0832 8.6051 36.5325 10.9857 0.2846 192.6281 1.0090 0.0518 23.4914 0.0577 0.9133 27.1077 31.1142 12.0686 38.8745 1.2039 0.0273 10.5463 7.5411 19.9221 0.1454 58.3364 29.6958 26.8815 7.0785 6.3111 0.6255 6.8883 0.2734 24.3944 4.2466 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.04 0.22 0.00 -0.04 -0.22 -0.05 0.00 0.00 -0.03 0.00 -0.06 -0.03 0.00 0.06 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.16 -0.03 0.00 0.16 -0.01 0.02 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