Gaussian 09 GINC-KIMIK2079 CBGUSER 000282000 EM64L-G09RevD.01 25-Apr-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 359.6559999999997 0 1 AuxInfo=1/0/N:19,20,10,11,17,18,25,23,9,16,24,26,12,13,22,21,14,15,1,7,8,3,4,5,6,2/E:(1,2)(5,6)(13,14)(17,18)(22,23)(24,25)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41ClOO1O1O1O1NNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s10;;s12;s3s7s12;s4s7s13;s2s11;s12;s13;s17;s18s19;s2;s1s21;s21;s22;s23;s8s24s25;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8185.inp" -scrdir="/scratch/" chk=000282000.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 000282000 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 35 16 16 16 16 16 14 14 12 12 12 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 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 22 16 21 14 15 8 8 9 14 15 26 10 27 28 11 29 30 16 31 32 13 14 17 15 18 33 34 19 35 20 36 20 37 38 22 23 24 25 39 26 40 26 41 1.7074 1.4718 1.3544 1.2023 1.2024 1.2217 1.2204 1.4801 1.4421 1.4419 1.4697 1.538 1.1154 1.1153 1.5301 1.1092 1.1089 1.5259 1.111 1.111 1.4238 1.5024 1.3776 1.5024 1.3776 1.1027 1.1027 1.4161 1.091 1.4161 1.091 1.3895 1.0915 1.0915 1.4235 1.4058 1.3847 1.3924 1.087 1.4108 1.0985 1.4048 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 16 9 9 14 5 5 6 7 7 7 10 10 27 9 9 9 11 11 29 10 10 10 16 16 31 13 13 14 12 12 15 3 3 7 4 4 7 2 2 2 11 11 33 12 12 19 13 13 20 17 17 20 18 18 19 2 2 22 1 1 21 21 21 25 22 22 26 23 23 26 8 8 24 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 14 15 15 6 26 26 10 27 28 27 28 28 11 29 30 29 30 30 16 31 32 31 32 32 14 17 17 15 18 18 7 12 12 7 13 13 11 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 22 23 23 21 24 24 25 39 39 26 40 40 26 41 41 24 25 25 118.73 123.6348 123.6541 112.6548 124.6978 117.5063 117.7959 110.846 108.3975 108.4332 110.6431 110.5863 107.8379 110.4095 109.6315 109.7039 110.4316 110.4288 106.146 110.6538 110.9118 110.9142 109.5409 109.5363 105.1364 108.9581 121.23 129.8117 108.9599 121.2277 129.8123 124.2761 131.0171 104.7062 124.3097 130.9843 104.7057 101.9241 108.4115 108.3969 113.1432 113.1512 111.2095 117.6757 121.4869 120.8374 117.6769 121.4863 120.8368 121.0946 118.8683 120.0371 121.0949 118.8685 120.0366 113.5238 126.1173 120.3588 119.1538 120.5611 120.2851 119.2672 121.1348 119.598 118.8598 121.204 119.9362 120.0692 120.529 119.4019 119.2596 119.5806 121.1598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 21 21 21 16 16 14 14 14 15 15 15 9 9 15 15 9 9 14 14 5 5 6 6 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 15 15 12 12 35 35 13 13 36 36 17 17 37 37 2 2 23 23 2 2 22 22 1 1 21 21 21 21 39 39 22 22 40 40 23 23 41 41 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 21 21 9 9 9 9 9 9 14 14 14 14 15 15 15 15 26 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 33 34 22 23 10 27 28 10 27 28 3 12 3 12 4 13 4 13 24 25 24 25 11 29 30 11 29 30 11 29 30 16 31 32 16 31 32 16 31 32 2 33 34 2 33 34 2 33 34 15 18 15 18 3 7 3 7 19 35 19 35 4 7 4 7 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 1 24 1 24 25 39 25 39 26 40 26 40 26 41 26 41 8 25 8 25 8 24 8 24 -179.9397 -60.3579 60.4758 -179.9955 0.0048 90.5623 -31.0528 -147.8697 -86.5053 151.8796 35.0626 1.6486 -178.5902 179.0039 -1.2349 -1.5644 178.602 -178.9191 1.2474 -179.9903 0.0088 0.0132 -179.9877 -179.7275 58.3898 -57.8006 -59.44 178.6774 62.487 59.9777 -61.905 -178.0954 -179.7179 58.5 -57.9401 -58.3086 179.9093 63.4692 58.7837 -62.9984 -179.4385 -179.7968 64.0152 -63.6224 -57.2121 -173.4001 58.9623 57.6186 -58.5694 173.793 0.0216 -179.8495 179.8746 0.0035 -179.5511 0.7104 0.6125 -179.126 0.0567 -179.905 179.8757 -0.086 179.4374 -0.7448 -0.7062 179.1117 -0.0607 179.9021 -179.902 0.0608 -0.0595 179.9837 179.9025 -0.0543 0.0578 -179.9843 -179.9053 0.0526 0.0023 -179.9551 179.9586 0.0013 0.0042 -179.9962 -179.996 0.0036 179.9942 -0.0024 -0.0055 179.9978 179.9998 0.002 0.0002 -179.9976 0.0038 -179.9961 -179.9995 0.0006 179.9972 -0.0019 -0.005 179.9959 -179.9992 -0.0001 0.0008 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 12728 LenP2D= 39413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00365 0.00420 0.00625 0.00745 0.00770 0.00853 0.01036 0.01137 0.01602 0.01630 0.01709 0.01899 0.01978 0.01984 0.02020 0.02031 0.02050 0.02063 0.02080 0.02109 0.02125 0.02129 0.02162 0.02197 0.02221 0.02229 0.02457 0.03676 0.03702 0.04172 0.04307 0.04847 0.04879 0.05278 0.05465 0.05624 0.08022 0.08170 0.09358 0.09736 0.11235 0.11973 0.12027 0.12747 0.13483 0.14391 0.15864 0.16000 0.16000 0.16000 0.16008 0.16022 0.18717 0.19944 0.21912 0.21967 0.22000 0.22089 0.22628 0.22768 0.22823 0.24527 0.24801 0.24947 0.24989 0.24992 0.25000 0.25000 0.25000 0.25002 0.25042 0.26208 0.27676 0.28641 0.28758 0.29890 0.30879 0.31211 0.31957 0.32044 0.32194 0.32498 0.32615 0.32694 0.32741 0.32937 0.33389 0.33471 0.33874 0.34001 0.34624 0.34638 0.34648 0.34700 0.34706 0.35286 0.35740 0.35903 0.38641 0.39510 0.40229 0.40744 0.41885 0.42676 0.43707 0.44259 0.45806 0.46083 0.47888 0.48038 0.49230 0.54020 0.77211 0.94926 0.97062 1.03648 RFO step: Lambda=-3.54384246D-07. 1 2 3 0.00163796 0.00000154 0.00000000 0.00000114 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.41723 2.80373 2.61101 2.37380 2.37416 2.44446 2.44322 2.77521 2.69649 2.69548 2.78714 2.92215 2.08785 2.08815 2.91981 2.09237 2.09265 2.88876 2.09066 2.09076 2.67806 2.83275 2.65062 2.83184 2.65026 2.09539 2.09536 2.68280 2.06816 2.68259 2.06818 2.67940 2.06959 2.06957 2.69673 2.68753 2.64086 2.65563 2.06497 2.67437 2.06480 2.66519 2.06495 2.07237 2.16530 2.16224 1.95545 2.16406 2.05844 2.06069 1.96034 1.87608 1.87810 1.92363 1.92086 1.90316 1.93860 1.89972 1.90106 1.92137 1.92446 1.87734 1.94226 1.92611 1.92347 1.90057 1.89915 1.87059 1.89270 2.11903 2.27145 1.89306 2.12011 2.27002 2.17827 2.26336 1.84155 2.17778 2.26342 1.84198 1.85977 1.90549 1.90572 1.94203 1.94268 1.90714 2.05175 2.10865 2.12279 2.05161 2.10858 2.12299 2.11216 2.08809 2.08294 2.11172 2.08848 2.08298 2.03718 2.17601 2.07000 2.07912 2.08412 2.11995 2.10591 2.09596 2.08132 2.06749 2.12408 2.09162 2.07903 2.12139 2.08276 2.07409 2.08511 2.12399 -3.13349 -1.03437 1.04969 3.13674 -0.00486 1.58809 -0.53076 -2.57834 -1.53072 2.63362 0.58604 0.01643 -3.12867 3.13762 -0.00748 -0.01300 3.12834 -3.13423 0.00711 3.13904 -0.00245 -0.00239 3.13929 3.11677 0.99862 -1.04353 -1.07501 3.09002 1.04788 1.02470 -1.09345 -3.13559 3.13725 1.02518 -1.03743 -1.04053 3.13059 1.06798 1.02810 -1.08397 3.13660 3.12735 1.05194 -1.07979 -1.02887 -3.10428 1.04718 1.00463 -1.07078 3.08067 -0.00063 3.13987 -3.14045 0.00005 -3.14053 0.00481 -0.00091 -3.13876 0.00086 -3.14070 -3.13854 0.00308 3.13754 -0.00379 -0.00284 3.13901 -0.00098 3.14004 3.13927 -0.00290 -0.00084 3.14111 3.14073 -0.00051 0.00099 -3.14130 -3.14002 0.00087 -0.00009 -3.14098 3.14115 0.00026 0.00179 -3.13989 -3.13979 0.00172 3.14071 -0.00123 -0.00089 3.14035 3.14032 -0.00146 -0.00118 3.14022 -0.00042 3.14143 3.14152 0.00018 3.14150 -0.00019 0.00010 -3.14159 -3.14071 0.00098 0.00064 -3.14086 0.00003 0.00005 -0.00007 -0.00003 -0.00005 0.00011 0.00015 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00008 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 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0.00010 0.00034 0.00010 0.00005 0.00004 0.00004 0.00037 0.00031 0.00006 0.00003 0.00001 0.00006 0.00011 -0.00005 0.00011 0.00045 -0.00006 -0.00008 0.00014 0.00046 -0.00025 -0.00021 0.00020 0.00015 -0.00023 0.00004 0.00006 -0.00024 0.00015 -0.00006 -0.00003 -0.00006 0.00004 -0.00003 0.00033 -0.00005 -0.00005 -0.00003 -0.00014 -0.00009 0.00010 -0.00001 -0.00009 0.00014 0.00003 -0.00017 0.00006 0.00014 -0.00019 0.00004 0.00015 -0.00019 0.00023 -0.00034 -0.00001 0.00004 -0.00001 0.00008 0.00010 0.00014 -0.00024 0.00010 0.00017 -0.00027 -0.00011 -0.00021 0.00031 -0.00011 -0.00021 0.00032 -0.00010 0.00024 -0.00014 0.00003 0.00040 -0.00043 0.00022 -0.00001 -0.00021 0.00067 -0.00045 -0.00022 0.00008 0.00000 -0.00008 0.00012 0.00029 -0.00041 0.00019 0.00019 0.00007 0.00000 0.00005 -0.00117 -0.00145 -0.00112 -0.00047 -0.00075 -0.00043 -0.00211 0.00087 -0.00274 0.00024 -0.00270 -0.00009 -0.00208 0.00053 -0.00007 -0.00010 0.00023 0.00020 -0.00069 -0.00066 -0.00057 -0.00034 -0.00031 -0.00022 -0.00057 -0.00054 -0.00045 -0.00001 -0.00016 0.00000 -0.00003 -0.00019 -0.00002 -0.00009 -0.00024 -0.00008 -0.00072 -0.00047 -0.00059 -0.00058 -0.00033 -0.00046 -0.00078 -0.00053 -0.00065 0.00132 0.00100 0.00075 0.00044 0.00220 -0.00098 0.00283 -0.00035 -0.00026 0.00013 -0.00096 -0.00057 0.00164 -0.00115 0.00199 -0.00079 -0.00032 0.00008 -0.00072 -0.00032 0.00001 0.00015 -0.00039 -0.00025 0.00007 0.00022 -0.00034 -0.00018 0.00009 -0.00006 -0.00005 -0.00020 0.00005 0.00009 0.00001 0.00005 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00023 0.00040 -0.00026 -0.00025 -0.00028 -0.00005 -0.00001 -0.00008 0.00022 0.00020 0.00006 -0.00020 -0.00009 -0.00010 -0.00025 0.00005 0.00006 0.00012 0.00004 0.00005 -0.00013 0.00025 0.00003 0.00021 0.00001 -0.00002 -0.00003 0.00026 0.00008 0.00024 0.00008 0.00006 0.00003 0.00003 0.00028 0.00024 0.00003 0.00001 0.00001 0.00003 0.00009 -0.00002 0.00008 0.00032 -0.00004 -0.00007 0.00010 0.00035 -0.00020 -0.00014 0.00017 0.00010 -0.00017 0.00003 0.00003 -0.00018 0.00012 -0.00005 -0.00004 -0.00004 0.00003 -0.00002 0.00024 -0.00004 -0.00005 -0.00002 -0.00010 -0.00005 0.00007 0.00000 -0.00007 0.00011 0.00003 -0.00014 0.00005 0.00010 -0.00014 0.00003 0.00011 -0.00014 0.00020 -0.00027 -0.00008 0.00006 0.00004 0.00004 0.00006 0.00011 -0.00018 0.00007 0.00014 -0.00020 -0.00008 -0.00016 0.00024 -0.00008 -0.00016 0.00025 -0.00004 0.00016 -0.00013 0.00001 0.00029 -0.00030 0.00018 -0.00003 -0.00015 0.00049 -0.00034 -0.00016 0.00005 0.00000 -0.00005 0.00008 0.00022 -0.00030 -0.00007 -0.00003 -0.00019 -0.00007 -0.00007 -0.00100 -0.00120 -0.00096 -0.00052 -0.00073 -0.00049 -0.00278 0.00098 -0.00321 0.00056 -0.00298 -0.00003 -0.00255 0.00039 -0.00008 -0.00008 0.00016 0.00015 -0.00061 -0.00059 -0.00052 -0.00035 -0.00033 -0.00026 -0.00053 -0.00052 -0.00044 -0.00005 -0.00016 -0.00004 -0.00007 -0.00018 -0.00006 -0.00010 -0.00021 -0.00009 -0.00058 -0.00041 -0.00053 -0.00049 -0.00032 -0.00044 -0.00061 -0.00044 -0.00057 0.00161 0.00116 0.00099 0.00053 0.00267 -0.00135 0.00336 -0.00065 -0.00035 0.00013 -0.00112 -0.00064 0.00189 -0.00125 0.00240 -0.00075 -0.00037 0.00010 -0.00093 -0.00046 0.00003 0.00020 -0.00046 -0.00029 0.00005 0.00024 -0.00042 -0.00023 0.00012 -0.00007 -0.00005 -0.00024 0.00003 0.00005 0.00003 0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 3.41700 2.80412 2.61075 2.37356 2.37388 2.44441 2.44321 2.77514 2.69671 2.69568 2.78720 2.92195 2.08776 2.08806 2.91956 2.09242 2.09271 2.88888 2.09069 2.09080 2.67793 2.83300 2.65065 2.83205 2.65026 2.09537 2.09533 2.68306 2.06824 2.68284 2.06826 2.67946 2.06962 2.06960 2.69701 2.68777 2.64090 2.65565 2.06498 2.67440 2.06489 2.66517 2.06503 2.07268 2.16526 2.16218 1.95555 2.16441 2.05823 2.06055 1.96051 1.87618 1.87793 1.92366 1.92090 1.90298 1.93872 1.89966 1.90102 1.92133 1.92449 1.87732 1.94250 1.92607 1.92343 1.90055 1.89906 1.87054 1.89278 2.11903 2.27138 1.89317 2.12014 2.26988 2.17832 2.26346 1.84141 2.17781 2.26353 1.84184 1.85997 1.90522 1.90563 1.94210 1.94271 1.90718 2.05181 2.10876 2.12262 2.05167 2.10872 2.12279 2.11208 2.08792 2.08318 2.11164 2.08832 2.08323 2.03714 2.17617 2.06987 2.07913 2.08441 2.11965 2.10609 2.09593 2.08117 2.06798 2.12374 2.09146 2.07908 2.12140 2.08271 2.07416 2.08533 2.12369 -3.13356 -1.03439 1.04950 3.13668 -0.00493 1.58710 -0.53196 -2.57930 -1.53124 2.63289 0.58556 0.01365 -3.12769 3.13441 -0.00693 -0.01598 3.12831 -3.13679 0.00751 3.13897 -0.00254 -0.00224 3.13945 3.11616 0.99803 -1.04405 -1.07536 3.08969 1.04762 1.02417 -1.09397 -3.13604 3.13720 1.02502 -1.03748 -1.04060 3.13041 1.06791 1.02800 -1.08418 3.13650 3.12677 1.05153 -1.08032 -1.02935 -3.10459 1.04674 1.00402 -1.07122 3.08011 0.00098 3.14103 -3.13947 0.00059 -3.13786 0.00346 0.00245 -3.13941 0.00051 -3.14057 -3.13966 0.00244 3.13943 -0.00505 -0.00045 3.13826 -0.00135 3.14014 3.13833 -0.00337 -0.00081 3.14131 3.14027 -0.00080 0.00104 -3.14106 -3.14044 0.00064 0.00003 -3.14105 3.14110 0.00002 0.00183 -3.13983 -3.13976 0.00177 3.14068 -0.00127 -0.00093 3.14032 3.14030 -0.00146 -0.00123 3.14020 -0.00041 3.14145 3.14153 0.00020 3.14151 -0.00017 0.00008 3.14159 -3.14070 0.00099 0.00064 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000023 0.006054 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.066391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 22 16 21 14 15 8 8 9 14 15 26 10 27 28 11 29 30 16 31 32 13 14 17 15 18 33 34 19 35 20 36 20 37 38 22 23 24 25 39 26 40 26 41 1.8083 1.4837 1.3817 1.2562 1.2563 1.2936 1.2929 1.4686 1.4269 1.4264 1.4749 1.5463 1.1048 1.105 1.5451 1.1072 1.1074 1.5287 1.1063 1.1064 1.4172 1.499 1.4026 1.4985 1.4025 1.1088 1.1088 1.4197 1.0944 1.4196 1.0944 1.4179 1.0952 1.0952 1.427 1.4222 1.3975 1.4053 1.0927 1.4152 1.0926 1.4104 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 16 9 9 14 5 5 6 7 7 7 10 10 27 9 9 9 11 11 29 10 10 10 16 16 31 13 13 14 12 12 15 3 3 7 4 4 7 2 2 2 11 11 33 12 12 19 13 13 20 17 17 20 18 18 19 2 2 22 1 1 21 21 21 25 22 22 26 23 23 26 8 8 24 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 14 15 15 6 26 26 10 27 28 27 28 28 11 29 30 29 30 30 16 31 32 31 32 32 14 17 17 15 18 18 7 12 12 7 13 13 11 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 22 23 23 21 24 24 25 39 39 26 40 40 26 41 41 24 25 25 118.738 124.0628 123.8874 112.0388 123.9915 117.9397 118.0689 112.3193 107.4915 107.6072 110.2161 110.0573 109.0431 111.0739 108.8458 108.9226 110.0866 110.2635 107.5639 111.2832 110.3578 110.2069 108.8945 108.8134 107.1769 108.444 121.4115 130.1444 108.4644 121.4732 130.0624 124.8055 129.6808 105.5133 124.7777 129.6845 105.5378 106.5568 109.1764 109.1894 111.2703 111.3073 109.2709 117.5564 120.8165 121.6271 117.5484 120.813 121.6386 121.0176 119.6385 119.3439 120.9928 119.6611 119.346 116.7216 124.6762 118.6022 119.1246 119.4111 121.4643 120.6598 120.0895 119.2507 118.4585 121.7008 119.8407 119.1195 121.5469 119.3336 118.8364 119.4679 121.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 21 21 21 16 16 14 14 14 15 15 15 9 9 15 15 9 9 14 14 5 5 6 6 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 15 15 12 12 35 35 13 13 36 36 17 17 37 37 2 2 23 23 2 2 22 22 1 1 21 21 21 21 39 39 22 22 40 40 23 23 41 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 21 21 9 9 9 9 9 9 14 14 14 14 15 15 15 15 26 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 33 34 22 23 10 27 28 10 27 28 3 12 3 12 4 13 4 13 24 25 24 25 11 29 30 11 29 30 11 29 30 16 31 32 16 31 32 16 31 32 2 33 34 2 33 34 2 33 34 15 18 15 18 3 7 3 7 19 35 19 35 4 7 4 7 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 1 24 1 24 25 39 25 39 26 40 26 40 26 41 26 41 8 25 8 25 8 24 8 -179.5355 -59.2648 60.1427 179.7221 -0.2784 90.991 -30.4102 -147.7278 -87.7035 150.8952 33.5776 0.9414 -179.2597 179.7723 -0.4288 -0.7449 179.2409 -179.5782 0.4076 179.854 -0.1406 -0.1372 179.8682 178.5777 57.2166 -59.7897 -61.5935 177.0454 60.039 58.7111 -62.65 -179.6563 179.7511 58.7386 -59.4406 -59.6178 179.3697 61.1905 58.9055 -62.107 179.7138 179.1842 60.272 -61.8673 -58.9497 -177.8619 59.9988 57.5611 -61.3511 176.5096 -0.0361 179.9016 -179.9347 0.003 -179.9391 0.2755 -0.0523 -179.8377 0.0494 -179.9491 -179.8248 0.1767 179.7675 -0.2174 -0.163 179.8521 -0.056 179.9109 179.8667 -0.1664 -0.0481 179.9723 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0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.6559999999997 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11.737867 1.422180 2.449943 0.000000 2.775781 3.688103 10.559408 10.407215 3.648773 2.767585 9.917987 2.488291 8.650666 7.436995 6.102065 11.951317 11.911026 10.724433 10.650330 4.928902 13.132447 13.057106 14.188957 14.154794 2.464003 1.397484 2.837886 0.000000 4.630601 3.748946 9.837194 9.702233 2.776087 3.650051 9.233853 2.492185 8.208131 6.758834 5.800990 11.001792 10.965735 9.933028 9.867329 4.312148 12.080580 12.013132 13.045146 13.014542 2.456783 2.822306 1.405300 2.467658 0.000000 4.087822 4.196067 10.772237 10.623841 2.374111 2.375160 10.164099 1.474891 9.018739 7.660681 6.507264 12.055854 12.016181 10.911774 10.839523 5.130646 13.178036 13.103501 14.184442 14.150508 2.816866 2.416749 2.427543 1.415217 1.410358 0.000000 7.230603 5.112413 2.639069 3.943324 11.246414 11.430496 2.086326 10.677986 1.104840 2.189196 2.810718 4.063746 4.369853 2.668062 3.381100 4.222519 5.275158 5.750464 6.463759 6.660469 6.436469 7.415530 7.090683 8.757091 8.486308 9.214775 0.000000 7.175487 5.079219 3.929643 2.662558 11.222423 11.391213 2.087943 10.646164 1.105003 2.187286 2.785031 4.366875 4.068493 3.373827 2.680225 4.207024 5.745530 5.280983 6.658024 6.466054 6.404904 7.373045 7.071720 8.715853 8.465352 9.183129 1.799550 0.000000 6.876618 4.128312 4.318714 3.127521 9.455633 10.048078 2.731687 9.107950 2.173306 1.107237 2.188244 4.637715 4.340334 3.784939 3.142551 2.786322 5.927625 5.450153 6.780266 6.580241 5.171845 6.439847 5.373988 7.607260 6.725896 7.711731 3.093176 2.527448 0.000000 6.896603 4.136598 3.222657 4.281475 9.464272 10.065110 2.752823 9.120757 2.174414 1.107385 2.190620 4.389997 4.654436 3.206117 3.778863 2.783432 5.512461 5.936530 6.628406 6.806427 5.181408 6.455566 5.377215 7.623599 6.731572 7.723718 2.513749 3.093210 1.786700 0.000000 4.757202 2.630082 4.684393 5.433070 8.856146 8.878009 4.166205 8.189297 2.790097 2.191031 1.106327 6.271042 6.450092 4.881892 5.257765 2.157799 7.483893 7.786375 8.665954 8.796294 3.949327 4.848657 4.789738 6.189351 6.146061 6.724686 2.597682 3.121795 3.106682 2.549343 0.000000 4.733855 2.617161 5.494061 4.582496 8.840369 8.855489 4.153128 8.170251 2.793431 2.189142 1.106380 6.444828 6.226441 5.278587 4.822008 2.156788 7.791629 7.421224 8.779582 8.620303 3.934171 4.827831 4.779657 6.167815 6.133261 6.706564 3.166571 2.572650 2.538396 3.107117 1.780729 0.000000 4.943581 2.124045 6.334001 5.525780 6.920200 7.467952 5.207011 6.526589 4.239329 2.806051 2.190011 7.131858 6.926648 6.131145 5.725998 1.108834 8.353662 7.994378 9.261197 9.103876 2.752981 4.086799 2.852009 5.116837 4.190821 5.137982 4.793189 4.434985 2.597462 3.150089 3.092778 2.521994 0.000000 4.946404 2.124200 5.648215 6.271576 6.931939 7.480802 5.230535 6.538774 4.245775 2.819490 2.190464 6.989149 7.147385 5.802372 6.116778 1.108819 8.080211 8.356216 9.169896 9.290972 2.759268 4.093680 2.860615 5.126448 4.201303 5.149096 4.438291 4.784998 3.177091 2.609384 2.514911 3.091967 1.808466 0.000000 12.383255 9.814910 3.068059 5.768084 14.900817 15.699580 4.244672 14.703133 5.494364 6.197324 7.599834 2.176695 3.452556 2.936990 4.540315 8.504035 1.094424 3.974799 2.200628 3.468577 10.895008 12.139885 10.992883 13.314841 12.275179 13.360168 5.482959 6.259697 6.437038 5.725068 7.644065 8.187148 8.729356 8.231104 0.000000 12.265354 9.722777 5.767845 3.065005 14.766236 15.551882 4.242773 14.564529 5.489702 6.158087 7.542078 3.452915 2.176494 4.540096 2.934868 8.430731 3.974804 1.094433 3.468357 2.200656 10.788133 12.019603 10.887738 13.183527 12.157995 13.230331 6.267334 5.492095 5.645519 6.427897 8.158054 7.556856 8.115501 8.702364 5.069145 0.000000 14.297389 11.627706 5.361463 6.360380 16.524271 17.468513 5.724450 16.414880 7.165413 7.870167 9.377377 3.410689 3.893491 4.790789 5.369742 10.241376 2.180064 3.453674 1.095180 2.175255 12.681215 13.982634 12.676986 15.135822 13.934736 15.096984 7.420329 7.716153 7.805411 7.553154 9.625547 9.821116 10.243758 10.071905 2.535255 4.365450 0.000000 14.247734 11.589958 6.361849 5.359473 16.465069 17.403778 5.724129 16.354343 7.164039 7.855370 9.354800 3.894376 3.410494 5.370865 4.789537 10.211888 3.453992 2.180201 2.175270 1.095169 12.636570 13.931823 12.632621 15.079565 13.884450 15.040999 7.719898 7.423718 7.498626 7.826434 9.831084 9.569989 9.992959 10.265075 4.365508 2.535705 2.491297 0.000000 4.980965 2.762714 7.844813 7.735852 4.830171 5.766803 7.198755 4.650727 6.298796 4.785795 4.105698 8.878528 8.849804 7.867397 7.814294 2.584588 9.946177 9.893425 10.889333 10.865747 2.185163 3.445618 1.092736 3.930608 2.160937 3.416143 6.669754 6.662778 4.697081 4.691840 4.623704 4.620473 2.346766 2.352922 10.173018 10.081968 11.779563 11.741320 0.000000 2.931646 4.570345 11.455010 11.296095 3.976876 2.428156 10.822488 2.692360 9.508771 8.369082 6.972352 12.902170 12.859862 11.645112 11.567682 5.900903 14.097968 14.018427 15.171923 15.135707 3.462435 2.179821 3.930304 1.092647 3.450003 2.176142 9.564265 9.517321 8.574466 8.593850 6.982528 6.958602 6.126145 6.135910 14.270631 14.131763 16.126718 16.066854 5.022971 0.000000 5.722966 4.660411 10.268660 10.139392 2.432813 3.975068 9.706424 2.691715 8.798063 7.294167 6.510223 11.326936 11.291960 10.344040 10.281111 4.985320 12.340633 12.274728 13.251469 13.221387 3.456069 3.914650 2.185353 3.447263 1.092725 2.166366 9.130752 9.116954 7.169551 7.171466 6.919885 6.909765 4.736094 4.746534 12.531578 12.417074 14.102350 14.052756 2.511054 4.335740 0.000000 0.4976180 0.0458476 0.0442397 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 12617 LenP2D= 39049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1638.39056729845 -1638.23978508554 0.150782212917 -1638.79929914882 -0.559514063289 -1638.85407524652 -0.054776097693 -1638.93121767892 -0.077142432400 -1638.92613072080 0.005086958120 -1638.93557276216 -0.009442041362 -1638.95583390276 -0.020261140602 -1638.95584122792 -0.000007325154 -1638.95585607457 -0.000014846652 -1638.95600930913 -0.000153234567 -1638.95600994199 -0.000000632856 -1638.95601032873 -0.000000386740 -1638.95601226889 -0.000001940163 -1638.95601255087 -0.000000281972 -1638.95601259876 -0.000000047897 -1638.95601260015 -0.000000001389 -1638.95601260023 -0.000000000077 -1638.95601260026 -0.000000000035 -1638.95601260 19 1.633640892916e+03 -8.185775524176e+03 2.743105946654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. -3.52914546e+00 6.33162943e-01 -3.71309607e-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 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 8 8 7 7 6 6 6 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 1 1 1 1 1 -0.008493113 -0.036984622 0.030575777 -0.010979750 -0.001072116 0.001417198 0.019890915 -0.059435424 -0.049040852 0.027216029 0.040368535 0.063036487 0.012960691 0.074168421 -0.061134207 0.069759100 -0.055009737 0.041787584 -0.001021577 -0.002024830 0.001738674 -0.066968793 -0.015161217 0.015380235 -0.008674459 -0.000583227 0.001013516 -0.002396912 0.001483128 -0.000815642 -0.002997717 0.000926920 -0.000623942 0.014746220 0.001895954 0.013153849 0.013590489 -0.013861196 -0.004579517 -0.015232567 0.059090526 0.053631506 -0.022832784 -0.045357574 -0.063703168 0.001954492 -0.012197769 0.009922652 -0.010571381 -0.003055076 -0.011534576 -0.009340922 0.011638230 0.005145356 -0.005266175 -0.009465913 -0.014125543 -0.003579689 0.013300210 0.011447623 0.010539065 -0.004666140 0.003351649 0.006976537 0.029461321 -0.024388765 -0.003824869 0.000347073 -0.000130616 0.015291090 -0.000539632 -0.000263212 0.010185042 0.010487560 -0.009002690 -0.012677572 -0.002994273 0.003015144 -0.001547252 0.006497145 -0.000174189 -0.001410988 0.001229818 -0.006070887 -0.000564646 -0.001426029 0.001713764 -0.000615348 -0.002042377 0.000918489 0.000486736 0.003515985 -0.002515682 0.000472709 0.003156609 -0.002943143 -0.003353687 0.003674183 -0.000896762 -0.003471956 0.001726877 -0.003226195 0.000545923 -0.001945161 -0.001651536 0.000771170 0.001387932 0.002075339 -0.002403161 0.000665064 -0.001114536 -0.002356583 0.001331274 -0.000368901 -0.003298051 0.001571556 -0.001179297 -0.002185421 0.002295373 -0.001759720 0.000679165 -0.002397381 0.001918735 0.074168421 0.021588353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1638.98665041499 -1638.98668406733 -0.000033652339 -1638.98668060413 0.000003463198 -1638.98668461545 -0.000004011321 -1638.98668466901 -0.000000053562 -1638.98668469614 -0.000000027127 -1638.98668470028 -0.000000004143 -1638.98668470138 -0.000000001100 -1638.98668470138 -0.000000000004 -1638.98668470147 -0.000000000085 -1638.98668470 10 1.632265316627e+03 -8.123789581134e+03 2.712927176116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. (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 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22400 0.97486 1.00984 1.09389 0.92285 1.80373 1.79041 1.79309 0.22691 0.22844 0.22828 0.93962 0.76462 0.79815 0.94811 0.72817 0.78180 1.13234 0.85931 0.94811 0.90364 0.96218 1.22554 1.24068 0.15011 0.39594 0.40947 1.13254 0.85912 0.97895 0.85621 1.23251 1.03068 1.10372 0.40157 0.27516 0.32816 1.13254 0.85912 0.97885 0.85645 1.21425 1.12499 1.02773 0.38581 0.35624 0.26319 1.13276 0.85883 0.99087 0.92989 1.36896 0.94859 0.96863 0.45362 0.26927 0.29165 1.13276 0.85883 0.99114 0.93003 1.07806 1.10832 1.09946 0.29592 0.35472 0.36155 1.15925 0.83095 0.82668 0.71292 1.00884 1.03743 1.02787 0.20455 0.22222 0.19140 1.15966 0.83047 0.89411 0.64502 0.99470 0.95671 0.95873 0.15765 0.17608 0.20677 1.17429 0.81424 0.73284 0.65058 0.77270 0.92383 0.94710 0.02332 0.15825 0.17200 1.17428 0.81425 0.72448 0.62030 0.84514 0.90565 0.91253 0.03770 0.16312 0.17042 1.17425 0.81420 0.72296 0.63385 0.84789 0.90998 0.91743 0.04095 0.15839 0.17147 1.17431 0.81377 0.75031 0.49856 0.88542 0.85374 0.88330 0.02048 -0.00148 -0.05839 1.17431 0.81377 0.75035 0.49816 0.88115 0.87712 0.86452 0.02294 -0.01902 -0.04473 1.17454 0.81388 0.79242 0.23527 0.86233 0.82469 0.79956 0.16338 0.10991 0.14031 1.17454 0.81388 0.79228 0.23627 0.86895 0.79498 0.82322 0.15245 0.15480 0.10482 1.17443 0.81409 0.74692 0.64127 0.74171 0.90916 0.92670 0.03474 0.16220 0.17538 1.17439 0.81402 0.75556 0.56000 0.87052 0.86129 0.87636 0.08234 0.17783 0.18008 1.17439 0.81402 0.75554 0.55986 0.87095 0.85930 0.87811 0.08413 0.16977 0.18644 1.17444 0.81415 0.75957 0.52541 0.89286 0.83789 0.86345 0.14712 0.06892 0.12645 1.17444 0.81415 0.75956 0.52551 0.88920 0.85669 0.84835 0.12953 0.15823 0.05474 1.17443 0.81396 0.77933 0.26020 0.80657 0.87342 0.85678 -0.12969 0.01096 0.05204 1.17441 0.81393 0.73459 0.74701 0.94129 0.80395 0.81470 0.05809 0.08610 0.12639 1.17430 0.81415 0.74773 0.53144 0.94295 0.85573 0.84315 0.07905 0.13511 0.16416 1.17436 0.81402 0.75442 0.54702 0.94649 0.84934 0.82748 0.13064 0.15305 0.16251 1.17438 0.81402 0.75338 0.57688 0.90634 0.86789 0.84017 0.09626 0.17405 0.18208 1.17435 0.81403 0.76560 0.35833 0.80296 0.89598 0.88741 -0.10162 -0.03051 0.02878 0.50911 0.24581 0.50925 0.24699 0.51230 0.26289 0.51235 0.26545 0.51071 0.26139 0.51047 0.26121 0.51363 0.26252 0.51365 0.26234 0.51071 0.21848 0.51070 0.21840 0.51398 0.24520 0.51398 0.24514 0.51433 0.21962 0.50132 0.18705 0.50569 0.20570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O O O N N C C C 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 H H H H H -0.000615 -0.227328 -0.198629 -0.199176 -0.213062 -0.210801 -0.222105 0.020096 -0.369146 -0.367876 -0.391385 0.179978 0.181425 0.083702 0.083812 -0.326593 -0.352391 -0.352521 -0.210272 -0.210408 0.501987 -0.300442 -0.287774 -0.359328 -0.385444 0.404698 0.245075 0.243760 0.224805 0.222196 0.227902 0.228329 0.223849 0.224006 0.270805 0.270899 0.240814 0.240871 0.266049 0.311633 0.288608 0.00000 -3.72826411e+00 6.12805751e-01 -4.03193318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4763 1.5576 -1.0248 9.6580 -191.8213 -161.7287 -163.6787 -16.4307 14.7591 -3.4410 -19.4117 10.6808 8.7309 -16.4307 14.7591 -3.4410 -1174.3396 106.1596 -14.3246 -61.3683 52.2380 32.3458 -52.9198 22.6780 13.5418 39.9039 -30208.5378 -1546.4932 -1298.3026 -966.5628 1583.6736 505.9312 216.8188 114.8383 208.6427 -4749.0897 -4781.5175 -491.9655 247.6900 -32.1046 187.0832 0 -1638.9866847 5.274E-9 5.268E-5 -14.4321531,7.9409459,6.4912072,-12.2157923,10.9730308,-2.5582635 C01 [X(C18H15Cl1N2O5)] -3.7282641 0.6128058 -0.4031933 @ -0.000009107 -0.000017286 0.000018410 0.000104443 0.000028386 -0.000036000 0.000040523 0.000094260 -0.000042381 -0.000063994 -0.000078132 0.000014619 -0.000015784 0.000090143 -0.000069128 0.000102949 -0.000071834 0.000076557 0.000001679 -0.000004706 0.000006706 -0.000079447 -0.000048947 -0.000010889 -0.000012249 0.000034340 -0.000031343 0.000019355 -0.000031828 0.000029951 -0.000039992 0.000009546 -0.000007433 0.000039329 0.000116266 0.000001701 -0.000047985 -0.000096381 -0.000024077 -0.000109826 -0.000255500 0.000125245 0.000160900 0.000208389 -0.000063828 -0.000059480 0.000008860 0.000009479 0.000038173 -0.000007220 -0.000028171 0.000018036 -0.000016469 0.000046346 -0.000031345 0.000010391 -0.000004159 -0.000026344 0.000015829 -0.000013648 -0.000142951 -0.000030508 0.000035076 0.000096936 -0.000038591 0.000031192 0.000040608 0.000006436 -0.000013529 -0.000048567 0.000061546 -0.000050656 -0.000021578 0.000003862 0.000000364 0.000034486 -0.000001394 0.000009846 -0.000004282 0.000007570 0.000016130 0.000001884 -0.000000239 -0.000004219 -0.000004635 0.000003925 -0.000001241 -0.000005487 -0.000001284 -0.000003296 -0.000000432 0.000000635 -0.000000144 0.000003200 0.000004648 0.000001540 0.000010093 0.000004192 -0.000006370 0.000030720 0.000000211 0.000001156 -0.000011960 -0.000004021 -0.000007288 -0.000009476 0.000016092 -0.000001006 0.000001549 -0.000017681 -0.000008017 0.000009134 0.000013415 0.000007586 -0.000014600 -0.000004102 -0.000008555 0.000007666 -0.000010835 0.000009181 -0.000002143 -0.000001984 -0.000005706 359.6559999999997 AuxInfo=1/0/N:19,20,10,11,17,18,25,23,9,16,24,26,12,13,22,21,14,15,1,7,8,3,4,5,6,2/E:(1,2)(5,6)(13,14)(17,18)(22,23)(24,25)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41ClOO1O1O1O1NNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s10;;s12;s3s7s12;s4s7s13;s2s11;s12;s13;s17;s18s19;s2;s1s21;s21;s22;s23;s8s24s25;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000282000 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H15ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.6559999999997 0 1 AuxInfo=1/0/N:19,20,10,11,17,18,25,23,9,16,24,26,12,13,22,21,14,15,1,7,8,3,4,5,6,2/E:(1,2)(5,6)(13,14)(17,18)(22,23)(24,25)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41ClOO1O1O1O1NNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s10;;s12;s3s7s12;s4s7s13;s2s11;s12;s13;s17;s18s19;s2;s1s21;s21;s22;s23;s8s24s25;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8863.inp" -scrdir="/scratch/" chk=000282000-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 000282000 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 35 16 16 16 16 16 14 14 12 12 12 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 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000074 0.071517 0.026797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.6104066788 298 696 298 97 97 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.6559999999997 AuxInfo=1/0/N:19,20,10,11,17,18,25,23,9,16,24,26,12,13,22,21,14,15,1,7,8,3,4,5,6,2/E:(1,2)(5,6)(13,14)(17,18)(22,23)(24,25)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41ClOO1O1O1O1NNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s10;;s12;s3s7s12;s4s7s13;s2s11;s12;s13;s17;s18s19;s2;s1s21;s21;s22;s23;s8s24s25;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948776 0.000000 9.427097 7.027977 0.000000 9.285668 6.910354 4.708053 0.000000 6.414200 6.400028 12.533724 12.385829 0.000000 5.326619 6.361264 13.060575 12.896959 2.283610 0.000000 8.723819 6.252966 2.379133 2.378514 11.994602 12.483070 0.000000 5.260351 5.670559 12.168930 12.014432 1.293553 1.292897 11.595714 0.000000 7.298347 4.962886 2.972312 2.967771 10.984174 11.287306 1.468580 10.476673 0.000000 6.475367 3.808088 3.677296 3.617933 9.529908 9.979949 2.504541 9.096227 1.546336 0.000000 4.939556 2.414688 4.837215 4.755288 8.562904 8.747950 3.861889 7.975288 2.548861 1.545099 0.000000 10.935900 8.351640 2.495935 3.591865 13.701785 14.412609 2.329674 13.440240 3.755716 4.561865 6.029978 0.000000 10.899249 8.321960 3.591776 2.495693 13.661349 14.368207 2.329244 13.398388 3.754382 4.547475 6.010199 1.417165 0.000000 9.608243 7.106002 1.256162 3.566227 12.663587 13.241255 1.426919 12.321026 2.557393 3.413711 4.779813 1.499029 2.366359 0.000000 9.539300 7.048603 3.566123 1.256350 12.591535 13.161481 1.426386 12.245754 2.554844 3.382537 4.738978 2.366263 1.498545 2.366037 0.000000 4.420946 1.483668 5.868452 5.771379 7.085811 7.442710 5.041227 6.577381 3.908422 2.537482 1.528667 7.031008 7.006749 5.858862 5.811183 0.000000 12.192029 9.581374 3.207144 4.882510 14.733945 15.538410 3.707378 14.534018 5.093389 5.837680 7.306273 1.402646 2.459220 2.631667 3.706155 8.238584 0.000000 12.124356 9.528036 4.882892 3.205220 14.656807 15.453897 3.706414 14.454592 5.090814 5.814233 7.272406 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5.079219 3.929643 2.662559 11.222423 11.391213 2.087944 10.646164 1.105003 2.187286 2.785032 4.366875 4.068493 3.373827 2.680226 4.207024 5.745531 5.280983 6.658024 6.466054 6.404904 7.373046 7.071720 8.715853 8.465352 9.183129 1.799551 0.000000 6.876617 4.128312 4.318714 3.127522 9.455632 10.048078 2.731688 9.107950 2.173306 1.107237 2.188244 4.637715 4.340334 3.784940 3.142552 2.786321 5.927626 5.450153 6.780267 6.580241 5.171845 6.439847 5.373988 7.607260 6.725895 7.711731 3.093176 2.527448 0.000000 6.896602 4.136598 3.222658 4.281476 9.464271 10.065110 2.752824 9.120757 2.174414 1.107385 2.190621 4.389997 4.654436 3.206118 3.778863 2.783431 5.512461 5.936530 6.628406 6.806427 5.181408 6.455566 5.377215 7.623599 6.731571 7.723717 2.513749 3.093211 1.786700 0.000000 4.757202 2.630082 4.684394 5.433071 8.856145 8.878009 4.166205 8.189297 2.790097 2.191031 1.106327 6.271042 6.450092 4.881892 5.257766 2.157799 7.483893 7.786375 8.665954 8.796294 3.949327 4.848657 4.789738 6.189351 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15.699580 4.244671 14.703132 5.494363 6.197323 7.599834 2.176695 3.452555 2.936990 4.540314 8.504034 1.094424 3.974798 2.200628 3.468577 10.895008 12.139885 10.992882 13.314841 12.275179 13.360167 5.482959 6.259696 6.437038 5.725068 7.644065 8.187148 8.729356 8.231105 0.000000 12.265354 9.722777 5.767845 3.065004 14.766236 15.551881 4.242773 14.564529 5.489702 6.158087 7.542078 3.452915 2.176494 4.540096 2.934867 8.430730 3.974803 1.094434 3.468357 2.200656 10.788132 12.019603 10.887738 13.183527 12.157994 13.230330 6.267335 5.492095 5.645519 6.427897 8.158053 7.556856 8.115500 8.702364 5.069145 0.000000 14.297389 11.627706 5.361463 6.360380 16.524271 17.468513 5.724449 16.414881 7.165413 7.870167 9.377378 3.410690 3.893491 4.790790 5.369742 10.241376 2.180064 3.453673 1.095180 2.175255 12.681216 13.982634 12.676987 15.135823 13.934737 15.096984 7.420330 7.716154 7.805411 7.553154 9.625547 9.821117 10.243758 10.071906 2.535255 4.365450 0.000000 14.247734 11.589958 6.361848 5.359473 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14.131762 16.126718 16.066854 5.022971 0.000000 5.722966 4.660411 10.268661 10.139393 2.432812 3.975067 9.706425 2.691715 8.798063 7.294167 6.510223 11.326936 11.291960 10.344041 10.281112 4.985320 12.340633 12.274728 13.251469 13.221387 3.456070 3.914650 2.185353 3.447264 1.092726 2.166365 9.130752 9.116955 7.169551 7.171466 6.919885 6.909765 4.736095 4.746533 12.531578 12.417074 14.102350 14.052756 2.511054 4.335740 0.000000 C18H15ClN2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.6559999999997 AuxInfo=1/0/N:19,20,10,11,17,18,25,23,9,16,24,26,12,13,22,21,14,15,1,7,8,3,4,5,6,2/E:(1,2)(5,6)(13,14)(17,18)(22,23)(24,25)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41ClOO1O1O1O1NNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s10;;s12;s3s7s12;s4s7s13;s2s11;s12;s13;s17;s18s19;s2;s1s21;s21;s22;s23;s8s24s25;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4976180 0.0458476 0.0442397 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= 18145 NPrTT= 93255 LenC2= 12617 LenP2D= 39049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1638.40663454038 -1637.65666982255 0.749964717835 -1632.10364013759 5.553029684960 -1638.60702615691 -6.503386019318 -1638.93871038644 -0.331684229528 -1638.93947839968 -0.000768013241 -1638.96565809564 -0.026179695958 -1638.98385081305 -0.018192717417 -1638.98593744331 -0.002086630259 -1638.98633450189 -0.000397058581 -1638.98636544125 -0.000030939361 -1638.98638317129 -0.000017730034 -1638.98640405266 -0.000020881374 -1638.98641220027 -0.000008147611 -1638.98660519520 -0.000192994930 -1638.98660557811 -0.000000382908 -1638.98660627554 -0.000000697433 -1638.98660829647 -0.000002020931 -1638.98660846914 -0.000000172662 -1638.98660849539 -0.000000026251 -1638.98660849864 -0.000000003248 -1638.98660849889 -0.000000000260 -1638.98660849896 -0.000000000070 -1638.98660849893 0.000000000030 -1638.98660850 24 1.632265730696e+03 -8.123790604727e+03 2.712927858853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 402653184 MDV= 402469819 LenX= 402469819 LenY= 402380574 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652472 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= 580000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 8.99D+02 1.99D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 5.60D+02 7.09D+00. 123 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.93D+00 1.89D-01. 123 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 3.72D-03 4.82D-03. 108 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.04D-06 1.37D-04. 24 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 7.71D-11 8.03D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.74D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 627 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.525 -14.872 210.990 -2.216 -0.134 178.210 621.740 -45.118 467.605 -9.166 -0.443 429.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5079.200S 2018-04-25T09:45:42.000+02:00 -100.71986 -18.82995 -18.79888 -18.79868 -18.78162 -18.78152 -14.21094 -14.06880 -10.03887 -10.03869 -10.01305 -9.99286 -9.98457 -9.98111 -9.95826 -9.95204 -9.95173 -9.95127 -9.94988 -9.94801 -9.94734 -9.94728 -9.94589 -9.94560 -9.92413 -9.92405 -9.19867 -7.02492 -7.01067 -7.00986 -1.10793 -1.01004 -0.99836 -0.98040 -0.95242 -0.89877 -0.83960 -0.82053 -0.79541 -0.76613 -0.74913 -0.73332 -0.71925 -0.70525 -0.69197 -0.65232 -0.63006 -0.62545 -0.59708 -0.57747 -0.57309 -0.55624 -0.54438 -0.52850 -0.51600 -0.48856 -0.48606 -0.47793 -0.46930 -0.46727 -0.46703 -0.44494 -0.44274 -0.43481 -0.43337 -0.42694 -0.42035 -0.41975 -0.41501 -0.40660 -0.39784 -0.39309 -0.38953 -0.38471 -0.36820 -0.36795 -0.35876 -0.35581 -0.35045 -0.34488 -0.34318 -0.33776 -0.31929 -0.31470 -0.31363 -0.31011 -0.28103 -0.26841 -0.26782 -0.26579 -0.25656 -0.25620 -0.25500 -0.24996 -0.23767 -0.23583 -0.23034 -0.13723 -0.13331 -0.08796 -0.07526 -0.04778 -0.03546 -0.03182 0.00196 0.02574 0.05655 0.05777 0.06825 0.07160 0.07478 0.08448 0.08836 0.09665 0.09992 0.10593 0.10822 0.11131 0.11723 0.12003 0.12716 0.13375 0.13779 0.14193 0.14529 0.15006 0.15973 0.17216 0.17575 0.17833 0.18105 0.18201 0.18436 0.19623 0.20201 0.20659 0.21177 0.21553 0.23046 0.23179 0.23812 0.24140 0.25547 0.25675 0.26282 0.26493 0.26636 0.27417 0.27642 0.28469 0.29056 0.29126 0.30486 0.30910 0.30964 0.31291 0.31306 0.31851 0.32253 0.32824 0.33567 0.33701 0.34134 0.34623 0.35427 0.35453 0.36434 0.36542 0.36845 0.37362 0.37396 0.38542 0.38894 0.39667 0.39774 0.40470 0.41750 0.41839 0.42388 0.42698 0.43028 0.44271 0.45343 0.45907 0.47126 0.47720 0.48859 0.49065 0.49742 0.51551 0.51975 0.52690 0.52842 0.53498 0.54569 0.54722 0.57186 0.58272 0.58717 0.59133 0.59537 0.61650 0.62859 0.63951 0.65364 0.65869 0.66306 0.66561 0.67279 0.68606 0.70883 0.71765 0.72216 0.73060 0.73412 0.75685 0.76329 0.77542 0.80461 0.81404 0.81484 0.82669 0.84485 0.86075 0.87518 0.87772 0.88020 0.89039 0.89701 0.90063 0.92368 0.93398 0.93669 0.95746 0.96832 0.97594 0.98504 1.00139 1.00651 1.01413 1.02821 1.04765 1.05324 1.07968 1.09373 1.10877 1.12524 1.12859 1.14717 1.14992 1.18120 1.18144 1.19510 1.23528 1.25895 1.26641 1.27739 1.29589 1.36808 1.38629 1.41906 1.42920 1.51268 1.54152 1.65835 1.70936 1.74694 1.78164 5.86259 5.89721 5.89887 8.82143 22.21954 22.24262 22.45444 22.46848 22.49779 22.53264 22.53526 22.54591 22.54894 22.55785 22.59852 22.60980 22.64715 22.65491 22.65974 22.67265 22.73959 22.75831 31.34455 31.48024 41.44787 41.51873 41.53135 41.53993 41.55720 217.72547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O O O N N C C C 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 H H H H H -0.000684 -0.227359 -0.198648 -0.199182 -0.213069 -0.210789 -0.222157 0.020076 -0.369193 -0.367811 -0.391393 0.180082 0.181413 0.083801 0.083922 -0.326570 -0.352502 -0.352647 -0.210260 -0.210411 0.502216 -0.300230 -0.287888 -0.359573 -0.385453 0.404737 0.245090 0.243777 0.224795 0.222166 0.227901 0.228315 0.223833 0.223968 0.270832 0.270904 0.240812 0.240866 0.266012 0.311697 0.288606 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 24 25 26 Cl O O O O O N N C C C C C C C C C C C C C C C C C C -0.000684 -0.227359 -0.198648 -0.199182 -0.213069 -0.210789 -0.222157 0.020076 0.119674 0.079150 0.064823 0.180082 0.181413 0.083801 0.083922 0.121232 -0.081671 -0.081743 0.030552 0.030454 0.502216 -0.300230 -0.021876 -0.047876 -0.096847 0.404737 0.00000 3.75060517e+00 -6.07542503e-01 -3.00490782e-02 3.62524615e+02 -1.48724453e+01 2.10990423e+02 -2.21565798e+00 -1.33928112e-01 1.78210279e+02 -9.5721 -5.0349 -1.2317 -0.0018 -0.0005 0.0014 2.0861 12.0990 18.3936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.5659 11.9630 18.3789 22.7003 49.6208 59.9945 73.3737 98.1288 100.7287 132.5203 136.6385 137.3296 153.5727 164.5493 173.4140 177.1682 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