Gaussian 09 GINC-KIMIK2074 CBGUSER 000260234 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 410.0393999999997 0 1 AuxInfo=1/0/N:7,8,9,10,19,20,23,24,11,12,21,22,13,14,15,16,25,26,17,18,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:46ClClClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s6s10;s5;s6;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8469.inp" -scrdir="/scratch/" chk=000260234.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 000260234 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 35 35 35 35 14 14 12 12 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 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 0 0 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 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 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 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 17 18 25 26 11 13 12 14 8 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 15 39 16 40 17 19 18 20 21 22 23 41 24 42 25 43 26 44 25 45 26 46 1.7236 1.7236 1.7229 1.7229 1.4746 1.2915 1.4746 1.2915 1.5336 1.5333 1.1084 1.1078 1.5333 1.1078 1.1084 1.5388 1.1106 1.1076 1.5388 1.1106 1.1076 1.1121 1.1175 1.1176 1.1121 1.4824 1.1042 1.4824 1.1042 1.4047 1.4057 1.4047 1.4057 1.396 1.396 1.3967 1.0938 1.3967 1.0938 1.3968 1.0913 1.3968 1.0913 1.3976 1.0904 1.3976 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 11 12 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 5 5 5 9 9 35 6 6 6 10 10 37 5 5 15 6 6 16 13 13 17 14 14 18 1 1 15 2 2 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 3 3 21 4 4 22 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 39 39 16 40 40 17 19 19 18 20 20 15 21 21 16 22 22 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 21 23 23 22 24 24 119.9591 119.9596 113.0931 109.7647 109.8242 108.7266 109.5054 105.6521 113.0937 109.8238 109.7648 109.5054 108.7264 105.652 114.0175 108.9374 110.0368 109.0163 108.5807 105.9364 114.019 108.937 110.0363 109.016 108.5798 105.9369 110.2644 114.4749 106.0079 110.2068 109.2129 106.4159 110.2675 106.0063 114.4735 109.2119 110.2067 106.4167 118.8555 126.6577 114.4864 118.8549 126.6593 114.4854 120.4978 121.0744 118.4277 120.497 121.0748 118.4281 119.7321 118.185 122.0804 119.7311 118.1859 122.0805 120.7446 119.1384 120.1133 120.7443 119.1384 120.1136 117.7004 121.0971 121.2024 117.7002 121.097 121.2027 118.946 120.5373 120.5163 118.946 120.5374 120.5162 118.7963 119.1123 122.0913 118.7963 119.1122 122.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 13 13 13 11 11 14 14 14 12 12 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 39 39 6 6 40 40 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 1 1 15 15 2 2 16 16 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 13 13 12 12 12 14 14 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 9 35 36 15 39 10 37 38 16 40 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 17 19 17 19 18 20 18 20 1 21 1 21 23 41 23 41 2 22 2 22 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 3 23 3 23 4 24 4 24 3 21 3 21 4 22 4 22 113.548 -11.3846 -128.3614 179.1574 -0.609 113.5148 -128.3951 -11.4191 179.1584 -0.6059 -167.718 69.6279 -46.1114 -46.1114 -168.7655 75.4952 69.6281 -53.0259 -168.7652 -61.4906 176.5026 60.7736 176.3205 54.3136 -61.4153 61.3404 -60.6664 -176.3953 -61.4883 176.5044 60.7754 61.3427 -60.6646 -176.3936 176.3225 54.3153 -61.4137 -68.7449 58.5908 175.1532 53.2184 -179.4459 -62.8835 168.195 -64.4693 52.0931 -68.7311 175.1677 58.605 53.2326 -62.8685 -179.4312 168.209 52.1079 -64.4548 -141.8405 38.2724 37.9535 -141.9335 -141.8215 38.2916 37.9707 -141.9163 1.6434 -178.9443 -178.4666 0.9457 178.8222 -1.8727 -1.0671 178.238 1.6433 -178.944 -178.4668 0.9459 178.8219 -1.8731 -1.0673 178.2377 179.2626 -0.6109 -0.1584 179.9681 179.2628 -0.611 -0.1586 179.9675 0.4124 -179.8135 -178.886 0.8881 0.4126 -179.8138 -178.8857 0.8879 179.5768 -0.5364 -0.5499 179.337 179.5769 -0.5363 -0.5494 179.3374 -179.7012 0.4123 0.5247 -179.3618 -179.7013 0.4122 0.5251 -179.3615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 22578 NPrTT= 110348 LenC2= 18900 LenP2D= 56258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.53D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00330 0.00331 0.00447 0.00503 0.00710 0.00853 0.01494 0.01539 0.01737 0.01769 0.01784 0.02042 0.02063 0.02078 0.02086 0.02101 0.02107 0.02118 0.02126 0.02128 0.02134 0.02137 0.02143 0.02154 0.02176 0.02212 0.02580 0.03277 0.03306 0.03378 0.03677 0.03826 0.04656 0.04708 0.04734 0.04761 0.04842 0.05024 0.05893 0.06148 0.07305 0.08560 0.08573 0.08616 0.08645 0.09196 0.11243 0.11297 0.12371 0.12451 0.12861 0.13386 0.14139 0.14275 0.15941 0.15948 0.15993 0.15999 0.16000 0.16000 0.16007 0.16134 0.19642 0.21914 0.21981 0.22030 0.22200 0.22244 0.22373 0.22491 0.23318 0.23504 0.24166 0.24616 0.24659 0.24808 0.24997 0.25000 0.25029 0.25050 0.25219 0.25724 0.28636 0.28724 0.29045 0.29182 0.29381 0.31779 0.32071 0.32267 0.32405 0.32468 0.32541 0.32630 0.32772 0.32787 0.32844 0.32855 0.32878 0.32940 0.33193 0.33199 0.33203 0.33226 0.33360 0.34330 0.34369 0.34381 0.34561 0.34660 0.34760 0.34780 0.35182 0.35341 0.35696 0.41425 0.41678 0.41916 0.41992 0.45095 0.45124 0.45507 0.45528 0.46018 0.46123 0.46247 0.49021 0.50364 0.69625 0.70961 1.83221 RFO step: Lambda=-1.84992539D-07. 1 2 0.00135061 0.00000052 0.00000027 0.00000004 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 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D107 D108 D109 D110 D111 3.46071 3.46063 3.43960 3.43965 2.78925 2.46667 2.78920 2.46665 2.92845 2.92389 2.09689 2.09345 2.92386 2.09347 2.09689 2.92408 2.09209 2.09604 2.92408 2.09209 2.09603 2.10696 2.09556 2.09557 2.10695 2.79588 2.09618 2.79594 2.09622 2.68047 2.69225 2.68047 2.69229 2.66038 2.66036 2.65611 2.06859 2.65615 2.06860 2.65911 2.06440 2.65908 2.06436 2.66616 2.06547 2.66614 2.06548 2.06743 2.06763 1.99131 1.90528 1.91918 1.88408 1.90062 1.85845 1.99149 1.91919 1.90524 1.90045 1.88409 1.85845 2.00244 1.90826 1.90984 1.88966 1.87799 1.87113 2.00248 1.90816 1.90998 1.88955 1.87806 1.87109 1.94024 1.96734 1.86788 1.92715 1.88140 1.87565 1.94009 1.86792 1.96737 1.88132 1.92732 1.87564 2.11945 2.13669 2.02704 2.11933 2.13665 2.02721 2.14299 2.09894 2.04125 2.14309 2.09889 2.04121 2.10628 2.03289 2.14400 2.10641 2.03285 2.14392 2.12819 2.03937 2.11561 2.12831 2.03927 2.11558 2.05401 2.11244 2.11667 2.05416 2.11235 2.11661 2.06727 2.11254 2.10334 2.06718 2.11255 2.10343 2.06985 2.08167 2.13156 2.06966 2.08189 2.13153 2.28159 0.10707 -1.95132 3.12080 -0.01674 2.28276 -1.95031 0.10811 3.12086 -0.01676 -2.77925 1.36293 -0.66989 -0.66999 -2.81099 1.43937 1.36284 -0.77817 -2.81098 -0.99373 -3.12006 1.11861 -3.11475 1.04211 -1.00241 1.15746 -0.96887 -3.01338 -0.99429 -3.12043 1.11827 1.15690 -0.96923 -3.01372 -3.11539 1.04166 -1.00282 -1.10197 1.09504 3.13918 1.03445 -3.05172 -1.00758 3.05148 -1.03468 1.00945 -1.10163 3.13961 1.09544 1.03460 -1.00734 -3.05151 3.05157 1.00962 -1.03455 -3.10210 0.04121 0.03568 -3.10419 -3.10286 0.04080 0.03500 -3.10453 0.00846 -3.12947 -3.13479 0.01045 3.12992 -0.00571 -0.01005 3.13750 0.00852 -3.12915 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-0.00002 0.00016 -0.00007 -0.00018 0.00008 0.00007 0.00013 -0.00002 -0.00017 -0.00006 0.00005 0.00009 -0.00006 -0.00003 0.00008 -0.00005 -0.00002 -0.00008 0.00002 0.00005 -0.00006 0.00001 0.00005 0.00005 0.00001 -0.00005 0.00006 -0.00001 -0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 -0.00027 -0.00019 -0.00037 0.00021 0.00013 -0.00028 -0.00037 -0.00024 0.00016 0.00010 -0.00027 -0.00036 -0.00032 -0.00031 -0.00040 -0.00036 -0.00033 -0.00042 -0.00038 0.00019 0.00004 0.00004 0.00018 0.00003 0.00003 0.00010 -0.00004 -0.00004 0.00021 0.00012 0.00013 0.00014 0.00005 0.00006 0.00021 0.00012 0.00013 0.00003 -0.00003 -0.00008 0.00015 0.00010 0.00005 0.00010 0.00004 0.00000 -0.00025 -0.00034 -0.00027 -0.00017 -0.00026 -0.00019 -0.00022 -0.00031 -0.00024 0.00055 0.00061 0.00062 0.00068 0.00036 0.00029 0.00042 0.00035 0.00048 0.00008 0.00042 0.00003 -0.00027 -0.00029 -0.00021 -0.00024 0.00038 -0.00004 0.00045 0.00002 -0.00011 -0.00020 -0.00018 -0.00026 -0.00026 -0.00029 0.00012 0.00009 -0.00032 -0.00032 0.00009 0.00009 0.00024 0.00020 0.00027 0.00022 0.00021 0.00013 0.00030 0.00022 -0.00020 -0.00010 -0.00017 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 0.00002 -0.00008 0.00007 -0.00003 -0.00008 -0.00009 0.00000 -0.00001 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 -0.00005 -0.00002 -0.00003 -0.00005 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00005 -0.00003 0.00003 0.00005 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00001 -0.00006 0.00001 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00023 -0.00022 -0.00008 0.00012 -0.00015 -0.00006 0.00012 0.00006 -0.00008 -0.00015 0.00012 0.00014 -0.00007 0.00006 0.00008 -0.00006 0.00005 0.00010 -0.00019 0.00001 0.00008 -0.00007 0.00005 0.00008 -0.00015 0.00001 0.00017 -0.00008 0.00012 -0.00003 -0.00022 0.00003 0.00020 0.00008 -0.00007 -0.00020 -0.00002 0.00000 0.00014 -0.00008 -0.00007 0.00013 -0.00007 -0.00006 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00018 -0.00021 -0.00028 -0.00009 0.00013 -0.00039 -0.00047 -0.00047 -0.00005 0.00013 -0.00048 -0.00049 -0.00055 -0.00052 -0.00053 -0.00058 -0.00047 -0.00048 -0.00053 0.00025 0.00011 0.00010 0.00019 0.00005 0.00004 0.00009 -0.00005 -0.00006 0.00030 0.00021 0.00020 0.00016 0.00006 0.00006 0.00026 0.00016 0.00016 -0.00011 -0.00011 -0.00023 -0.00007 -0.00007 -0.00018 -0.00009 -0.00010 -0.00021 -0.00037 -0.00046 -0.00033 -0.00036 -0.00044 -0.00032 -0.00038 -0.00047 -0.00034 0.00021 0.00009 0.00000 -0.00012 -0.00004 -0.00031 -0.00022 -0.00049 0.00082 -0.00007 0.00094 0.00005 -0.00010 -0.00038 -0.00022 -0.00050 0.00073 -0.00020 0.00099 0.00006 0.00006 -0.00033 -0.00020 -0.00058 -0.00074 -0.00056 0.00012 0.00029 -0.00082 -0.00059 0.00007 0.00030 0.00021 0.00005 0.00051 0.00034 0.00019 -0.00003 0.00059 0.00037 -0.00001 -0.00013 -0.00018 -0.00030 0.00013 -0.00008 -0.00010 -0.00031 -0.00016 -0.00004 0.00001 0.00013 -0.00026 -0.00004 -0.00004 0.00018 3.46064 3.46056 3.43956 3.43960 2.78921 2.46665 2.78915 2.46664 2.92843 2.92384 2.09691 2.09344 2.92381 2.09347 2.09691 2.92413 2.09206 2.09607 2.92413 2.09207 2.09606 2.10695 2.09555 2.09556 2.10695 2.79582 2.09619 2.79588 2.09623 2.68043 2.69221 2.68044 2.69224 2.66033 2.66031 2.65608 2.06859 2.65611 2.06860 2.65906 2.06442 2.65902 2.06437 2.66615 2.06547 2.66613 2.06549 2.06721 2.06741 1.99124 1.90540 1.91903 1.88402 1.90074 1.85850 1.99141 1.91905 1.90536 1.90059 1.88402 1.85851 2.00252 1.90819 1.90990 1.88977 1.87780 1.87115 2.00256 1.90809 1.91003 1.88962 1.87792 1.87110 1.94042 1.96726 1.86800 1.92711 1.88118 1.87568 1.94029 1.86800 1.96730 1.88112 1.92730 1.87564 2.11959 2.13661 2.02698 2.11945 2.13657 2.02715 2.14297 2.09894 2.04128 2.14309 2.09887 2.04122 2.10626 2.03289 2.14403 2.10641 2.03284 2.14394 2.12816 2.03942 2.11559 2.12829 2.03931 2.11557 2.05396 2.11246 2.11670 2.05411 2.11237 2.11664 2.06726 2.11254 2.10336 2.06717 2.11255 2.10344 2.06984 2.08164 2.13161 2.06964 2.08186 2.13158 2.28141 0.10686 -1.95160 3.12070 -0.01661 2.28238 -1.95078 0.10765 3.12081 -0.01662 -2.77974 1.36243 -0.67043 -0.67051 -2.81153 1.43879 1.36237 -0.77865 -2.81151 -0.99348 -3.11995 1.11871 -3.11456 1.04216 -1.00237 1.15755 -0.96892 -3.01344 -0.99399 -3.12022 1.11848 1.15706 -0.96917 -3.01366 -3.11513 1.04183 -1.00266 -1.10209 1.09493 3.13895 1.03438 -3.05179 -1.00776 3.05139 -1.03478 1.00924 -1.10200 3.13915 1.09511 1.03425 -1.00778 -3.05183 3.05119 1.00915 -1.03489 -3.10189 0.04130 0.03568 -3.10431 -3.10290 0.04048 0.03478 -3.10502 0.00928 -3.12955 -3.13386 0.01050 3.12982 -0.00610 -0.01027 3.13700 0.00925 -3.12935 -3.13407 0.01051 3.12968 -0.00616 -0.01022 3.13712 -3.14093 -0.01117 -0.00199 3.12777 -3.14081 -0.01104 -0.00208 3.12768 0.00166 -3.13199 3.13732 0.00367 0.00164 -3.13202 3.13723 0.00357 3.11890 -0.00737 -0.01083 -3.13710 3.11910 -0.00724 -0.01063 -3.13698 -3.11863 0.00754 0.01506 3.14123 -3.11877 0.00747 0.01493 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.006073 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201150e-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 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 17 18 25 26 11 13 12 14 8 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 15 39 16 40 17 19 18 20 21 22 23 41 24 42 25 43 26 44 25 45 26 46 1.8313 1.8313 1.8202 1.8202 1.476 1.3053 1.476 1.3053 1.5497 1.5473 1.1096 1.1078 1.5472 1.1078 1.1096 1.5474 1.1071 1.1092 1.5474 1.1071 1.1092 1.115 1.1089 1.1089 1.115 1.4795 1.1092 1.4795 1.1093 1.4184 1.4247 1.4184 1.4247 1.4078 1.4078 1.4056 1.0947 1.4056 1.0947 1.4071 1.0924 1.4071 1.0924 1.4109 1.093 1.4109 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 11 12 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 5 5 5 9 9 35 6 6 6 10 10 37 5 5 15 6 6 16 13 13 17 14 14 18 1 1 15 2 2 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 3 3 21 4 4 22 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 39 39 16 40 40 17 19 19 18 20 20 15 21 21 16 22 22 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 21 23 23 22 24 24 118.4552 118.4664 114.0939 109.1643 109.961 107.9498 108.8976 106.4811 114.1038 109.9616 109.1623 108.8879 107.9503 106.4813 114.7315 109.335 109.4259 108.2697 107.6008 107.2081 114.7337 109.3296 109.4339 108.263 107.6052 107.2055 111.1677 112.7204 107.0216 110.4174 107.7964 107.4671 111.1589 107.024 112.7222 107.7918 110.4271 107.4662 121.4355 122.423 116.141 121.4285 122.4208 116.1503 122.7845 120.2601 116.9553 122.7901 120.2573 116.9525 120.6812 116.4761 122.8424 120.6884 116.474 122.8373 121.9364 116.8473 121.2154 121.9433 116.8417 121.2141 117.6863 121.0337 121.2764 117.6944 121.0288 121.273 118.4461 121.0396 120.5127 118.4406 121.0403 120.5174 118.5939 119.2707 122.1296 118.5827 119.2836 122.1278 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 13 13 13 11 11 14 14 14 12 12 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 39 39 6 6 40 40 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 1 1 15 15 2 2 16 16 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 13 13 12 12 12 14 14 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 9 35 36 15 39 10 37 38 16 40 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 17 19 17 19 18 20 18 20 1 21 1 21 23 41 23 41 2 22 2 22 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 3 23 3 23 4 24 4 24 3 21 3 21 4 22 4 130.7257 6.1349 -111.8025 178.8084 -0.9594 130.7927 -111.7445 6.1945 178.8124 -0.9601 -159.2394 78.09 -38.3818 -38.3875 -161.0581 82.4701 78.0848 -44.5858 -161.0576 -56.9364 -178.7663 64.0918 -178.4618 59.7083 -57.4336 66.3178 -55.5121 -172.6541 -56.9689 -178.7875 64.0724 66.2856 -55.533 -172.6732 -178.4985 59.6829 -57.4573 -63.1384 62.7414 179.8619 59.2693 -174.8508 -57.7304 174.8371 -59.2831 57.8374 -63.1187 179.8863 62.7642 59.2784 -57.7166 -174.8387 174.842 57.8469 -59.2751 -177.7373 2.3612 2.0443 -177.8571 -177.7806 2.3374 2.0054 -177.8766 0.485 -179.3057 -179.6105 0.5988 179.331 -0.3273 -0.576 179.7657 0.4884 -179.2873 -179.626 0.5984 179.3142 -0.3341 -0.5745 179.7772 -179.9198 -0.6078 -0.1209 179.1911 -179.9081 -0.599 -0.1236 179.1855 0.0826 -179.4524 179.7261 0.1911 0.083 -179.4495 179.7161 0.1836 178.7001 -0.415 -0.6102 -179.7252 178.7035 -0.4102 -0.6038 -179.7175 -178.6752 0.4341 0.8624 179.9716 -178.6773 0.4304 0.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 410.0393999999997 AuxInfo=1/0/N:7,8,9,10,19,20,23,24,11,12,21,22,13,14,15,16,25,26,17,18,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:46ClClClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s6s10;s5;s6;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709276 0.000000 5.364005 4.595951 0.000000 4.595244 5.364018 7.191406 0.000000 4.148860 5.676249 6.730133 8.249409 0.000000 5.677320 4.148646 8.250322 6.730120 5.106742 0.000000 6.363536 6.251278 8.812211 9.416440 3.101401 3.829694 0.000000 6.252223 6.362920 9.417065 8.811883 3.829893 3.101329 1.533594 0.000000 6.292108 7.072931 8.913128 9.922634 2.472716 5.105976 1.533273 2.558792 0.000000 7.074032 6.291769 9.923472 8.913078 5.106174 2.472756 2.558790 1.533260 3.918376 0.000000 5.029519 6.733809 8.188792 8.960239 1.474611 5.218429 2.576736 3.113950 1.538825 4.594618 0.000000 6.734961 5.029333 8.961266 8.188776 5.218670 1.474606 3.113953 2.576742 4.594637 1.538820 5.140134 0.000000 3.020078 4.646236 5.996748 6.971031 1.291495 4.445433 3.582489 3.960146 3.415042 5.035087 2.396775 4.897690 0.000000 4.647023 3.020026 6.971980 5.996738 4.444905 1.291488 3.959473 3.581995 5.034344 3.414828 4.896881 2.396772 3.586454 0.000000 2.710267 3.862841 4.514574 6.552008 2.390265 5.017896 4.708943 5.205685 4.655761 6.070765 3.763071 5.599847 1.482401 3.892299 0.000000 3.863356 2.710247 6.552784 4.514566 5.017179 2.390252 5.205024 4.708508 6.069966 4.655617 5.598911 3.763059 3.891888 1.482400 3.936537 0.000000 1.723625 3.791732 3.976024 5.469432 3.583535 5.553836 5.919762 6.180377 5.897042 6.962313 4.839115 6.415037 2.506835 4.351109 1.404687 3.889337 0.000000 3.791790 1.723624 5.470051 3.976021 5.552881 3.583431 6.179589 5.919265 6.961356 5.896838 6.413953 4.839035 4.350344 2.506818 3.888895 1.404681 3.535869 0.000000 4.005619 3.880760 3.989597 7.512675 2.933716 5.552616 4.946758 5.758806 4.939963 6.517331 4.378072 5.898640 2.514907 4.432845 1.405731 4.717088 2.414384 4.483329 0.000000 3.881305 4.005604 7.513369 3.989596 5.552047 2.933803 5.758313 4.946461 6.516689 4.939938 5.897824 4.378124 4.432513 2.514909 4.717112 1.405728 4.483739 2.414381 5.740750 0.000000 2.681926 3.746528 2.690309 5.487214 4.780053 6.469740 7.074029 7.418154 7.104264 8.083037 6.127025 7.355459 3.801690 5.197886 2.450503 4.613848 1.396012 3.840416 2.815897 5.319325 0.000000 3.746149 2.681938 5.487536 2.690308 6.468728 4.779973 7.417395 7.073578 8.082079 7.104107 7.354345 6.126959 5.196945 3.801677 4.613129 2.450498 3.839998 1.396012 5.318677 2.815898 3.884176 0.000000 4.512186 3.825100 2.695234 7.541706 4.300500 6.461468 6.265759 7.060764 6.316748 7.692532 5.759704 6.897161 3.797763 5.258704 2.436015 5.330097 2.788741 4.727424 1.396678 6.420296 2.445096 5.357807 0.000000 3.825229 4.512181 7.542187 2.695233 6.460791 4.300556 7.060257 6.265485 7.691851 6.316742 6.896286 5.759740 5.258129 3.797760 5.329823 2.436007 4.727478 2.788736 6.420050 1.396677 5.358156 2.445096 6.908411 0.000000 3.971325 3.742134 1.722855 6.601477 5.037246 6.852906 7.190915 7.772611 7.252617 8.379652 6.484936 7.542892 4.273993 5.575727 2.791754 5.263778 2.390155 4.417444 2.406926 6.215674 1.396820 4.687713 1.397557 6.422192 0.000000 3.741800 3.971330 6.601770 1.722855 6.852024 5.037231 7.771972 7.190557 8.378817 7.252543 7.541871 6.484920 5.574882 4.273984 5.263180 2.791746 4.417118 2.390151 6.215147 2.406926 4.687749 1.396819 6.421928 1.397558 5.722628 0.000000 7.427071 6.867141 9.507025 10.347946 4.047502 4.348842 1.108380 2.174862 2.161172 2.708608 3.514241 3.294002 4.608078 4.642240 5.624731 6.004414 6.883047 6.955958 5.666290 6.624060 7.964536 8.254097 6.920559 7.968205 7.950044 8.671890 0.000000 5.828448 5.250645 7.815785 8.815595 2.795751 3.421310 1.107760 2.175162 2.170784 2.890569 2.838386 2.864152 3.055705 3.274357 3.931204 4.545946 5.168653 5.359681 4.028746 5.322394 6.218411 6.641414 5.288978 6.605149 6.237166 7.153174 1.765831 0.000000 5.251674 5.827898 8.816324 7.815418 3.421581 2.795680 2.175159 1.107763 2.890562 2.170774 2.864131 2.838417 3.275077 3.055202 4.546680 3.930727 5.360560 5.168156 5.322956 4.028364 6.642268 6.217950 6.605746 5.288630 7.153910 6.236765 3.086003 2.467112 0.000000 6.868077 7.426473 10.348506 9.506763 4.349021 4.047490 2.174865 1.108383 2.708605 2.161158 3.294018 3.514242 4.642838 4.607622 6.004996 5.624339 6.956691 6.882589 6.624465 5.666045 8.254801 7.964131 7.968630 6.920347 8.672459 7.949744 2.616122 3.086006 1.765835 0.000000 6.758433 7.299881 8.742365 10.553744 2.663043 5.801540 2.165586 3.504044 1.110642 4.707080 2.171467 5.201067 3.776823 5.614715 4.780313 6.687942 6.116938 7.426444 4.768765 7.292750 7.201277 8.575008 6.077181 8.452834 7.154128 9.011544 2.445293 2.498600 3.885903 3.730336 0.000000 7.091406 8.089873 9.989357 10.677917 3.410427 5.743615 2.177483 2.821524 1.107602 4.165411 2.163550 5.138042 4.358763 5.852113 5.676037 6.883437 6.861035 7.875792 6.024888 7.181280 8.111881 8.971452 7.404657 8.355257 8.318670 9.157311 2.507196 3.090683 3.302432 2.520513 1.770828 0.000000 7.301105 6.758287 10.554698 8.742518 5.801758 2.663201 3.504038 2.165570 4.707071 1.110642 5.201037 2.171460 5.615463 3.776755 6.688781 4.780337 7.427488 6.116923 7.293426 4.768902 8.576075 7.201321 8.453579 6.077353 9.012474 7.154249 3.730345 3.885900 2.498572 2.445283 5.604848 4.823459 0.000000 8.090915 7.091035 10.678675 9.989330 5.743773 3.410471 2.821533 2.177469 4.165418 1.107607 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5.493113 2.534327 6.052177 4.013553 6.824092 4.927071 6.267465 4.889789 7.668008 6.302381 7.163886 6.267275 7.795164 6.844186 2.658902 2.516968 3.337221 3.876654 4.719292 4.921305 3.098230 2.498500 5.351827 6.256638 1.793052 0.000000 2.655548 6.118134 6.704821 7.092381 2.118231 4.840031 4.063031 3.853300 3.872312 5.104210 2.628349 5.482130 1.109250 4.782298 2.205794 4.778597 2.743628 5.358644 3.488610 4.800888 4.148850 5.897436 4.677140 5.381561 4.911827 5.882494 5.172642 3.892309 2.945897 4.161380 4.523121 4.563225 5.317882 5.995888 2.271862 3.293563 6.511966 5.701256 0.000000 6.117356 2.656119 7.094448 6.705089 4.843405 2.118216 3.855957 4.064613 5.107201 3.873113 5.485033 2.628523 4.783905 1.109269 4.780312 2.205946 5.359284 2.743934 4.804138 3.488723 5.898467 4.149133 5.384882 4.677392 5.884670 4.912123 4.164136 2.948859 3.893439 5.174220 5.321245 5.998614 4.523603 4.564000 5.703361 6.515113 3.293118 2.272274 5.177992 0.000000 4.983661 4.428727 4.978600 7.398822 2.508477 5.933722 4.748379 5.620175 4.497592 6.686192 3.919885 6.415424 2.681590 5.130399 2.153271 5.135453 3.403819 4.827713 1.094651 5.992434 3.923340 5.426977 2.183716 6.497942 3.425428 6.221807 5.522749 3.953432 5.175611 6.306902 4.219710 5.555236 7.392672 7.364174 4.664269 4.290771 7.460426 5.983655 3.777159 4.769230 0.000000 4.423683 4.983678 7.398832 4.978791 5.932617 2.508144 5.619637 4.747135 6.685185 4.496713 6.413802 3.919415 5.127866 2.681471 5.133304 2.153229 4.824669 3.403772 5.991790 1.094656 5.424836 3.923178 6.497773 2.183721 6.221010 3.425376 6.306738 5.175644 3.951752 5.520990 7.392004 7.362904 4.218645 5.554418 5.981341 7.458631 4.290299 4.663973 4.764968 3.777096 6.516073 0.000000 2.874818 5.580587 2.922008 3.507203 5.875152 6.964613 8.012453 7.928968 8.171396 8.652843 7.115735 8.234846 4.725137 6.199253 3.469347 5.035697 2.181993 4.537334 3.921522 4.822706 1.092433 3.778683 3.457463 4.118287 2.183938 3.523523 9.002727 7.280886 6.931117 8.594304 8.456940 9.104038 8.779299 9.698147 7.077504 7.643661 9.045998 8.398237 4.841191 6.597107 5.015706 5.580094 0.000000 5.579835 2.874631 3.509949 2.921675 6.966272 5.875039 7.930255 8.012663 8.654294 8.171483 8.236117 7.115873 6.199919 4.725143 5.036621 3.469241 4.537538 2.181912 4.824875 3.921334 3.779356 1.092410 4.121161 3.457381 3.525731 2.183870 8.596033 6.932792 7.280512 9.002675 8.781238 9.699426 8.456644 9.104300 8.398839 9.047538 7.643615 7.078049 6.596672 4.841471 5.582596 5.015520 3.878416 0.000000 5.735263 4.152446 2.928001 6.496242 4.945965 7.253822 7.025313 7.779657 6.989952 8.616552 6.404775 8.011300 4.698157 6.152434 3.466498 5.658123 3.905052 4.737018 2.180487 6.500573 3.452196 4.795327 1.092999 6.566281 2.179708 5.767683 7.735003 6.075041 7.216049 8.585194 6.681757 8.067572 9.252892 9.375319 7.034102 6.762409 8.930793 7.582251 5.636754 5.778076 2.536450 7.336864 4.355584 4.447002 0.000000 4.146779 5.735337 6.495932 2.928399 7.252250 4.945735 7.779022 7.023874 8.615259 6.989011 8.009240 6.404439 6.149707 4.698200 5.655608 3.466600 4.733404 3.905172 6.499400 2.180517 4.792374 3.452197 6.565534 1.093007 5.766297 2.179755 8.585022 7.216145 6.073153 7.732826 9.251979 9.373696 6.680513 8.066701 7.579516 8.928420 6.762097 7.034047 5.773946 5.636952 7.336245 2.536463 4.443406 4.355557 7.439818 0.000000 0.1956668 0.1116763 0.0954668 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= 305 306 306 306 306 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 110348 LenC2= 18824 LenP2D= 55642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.85D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 297 299 300 300 305 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2721.76890775974 -2721.85586781210 -0.086960052360 -2722.16311120219 -0.307243390084 -2722.13215968319 0.030951518990 -2722.25434239348 -0.122182710285 -2722.26361194167 -0.009269548187 -2722.26416166760 -0.000549725936 -2722.26424147507 -0.000079807466 -2722.26424360369 -0.000002128620 -2722.26448600668 -0.000242402994 -2722.26449626971 -0.000010263022 -2722.26449456810 0.000001701602 -2722.26449659279 -0.000002024690 -2722.26449662355 -0.000000030758 -2722.26449662687 -0.000000003323 -2722.26449662708 -0.000000000202 -2722.26449662715 -0.000000000072 -2722.26449663 17 2.713835136942e+03 -1.243339886428e+04 3.991754220194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. -1.30590736e+00 -3.18166619e-04 -8.07336371e-03 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 17 17 17 17 7 7 6 6 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 1 1 1 1 1 0.003396897 0.005700839 0.046508359 0.003968298 -0.005707042 -0.046452431 0.039060657 -0.002565427 -0.023301355 0.038767628 0.002577186 0.023788672 -0.012669037 -0.002783298 0.001086498 -0.012659428 0.002780779 -0.001228847 0.000232526 -0.000441265 -0.003713990 0.000168411 0.000437933 0.003722686 -0.005572284 -0.007323241 -0.006708376 -0.005670442 0.007327391 0.006637402 -0.000377675 -0.010766616 0.004351338 -0.000330315 0.010760134 -0.004381365 0.011849001 0.000060404 -0.005589201 0.011787510 -0.000060568 0.005740096 -0.008116467 0.002696235 0.004725063 -0.008049494 -0.002709507 -0.004836235 0.000659514 -0.001701194 -0.029355500 0.000298239 0.001708177 0.029353329 -0.005848295 -0.002912848 -0.005962937 -0.005935758 0.002901796 0.005850566 0.003795905 -0.000075585 0.001885274 0.003820828 0.000077291 -0.001820174 -0.004944112 -0.002593783 -0.007408223 -0.005031726 0.002592822 0.007344909 -0.019826905 0.001221917 0.012833118 -0.019665889 -0.001219841 -0.013063540 -0.000950219 0.000630844 0.000618102 0.000146701 -0.001112181 -0.000051377 0.000157928 0.001127340 0.000064772 -0.000938837 -0.000639188 -0.000638074 0.001691241 -0.000594888 0.002253377 -0.000272601 0.001085496 0.001609712 0.001718487 0.000594156 -0.002236429 -0.000246403 -0.001085362 -0.001608763 0.002507600 0.002358636 -0.000264175 -0.000402908 0.005601573 -0.002820500 -0.000434519 -0.005607550 0.002811530 0.002516520 -0.002349471 0.000307751 -0.005070708 -0.001086605 0.006397916 -0.004994128 0.001088703 -0.006470404 -0.001022007 0.000378964 0.001645681 -0.001004800 -0.000374864 -0.001644815 0.000949003 -0.000101402 0.000646890 0.000962223 0.000102281 -0.000632164 0.000803323 -0.000064421 -0.002238204 0.000776516 0.000065251 0.002244039 0.046508359 0.009889900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2722.29532862943 -2722.29542522444 -0.000096595008 -2722.29541867007 0.000006554367 -2722.29542681928 -0.000008149208 -2722.29584710071 -0.000420281434 -2722.29585182505 -0.000004724332 -2722.29585131227 0.000000512776 -2722.29585191203 -0.000000599760 -2722.29585195178 -0.000000039750 -2722.29585195241 -0.000000000635 -2722.29585195263 -0.000000000216 -2722.29585195265 -0.000000000016 -2722.29585195 12 2.712581361215e+03 -1.232218712838e+04 3.937059153960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. (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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0.04448 0.08747 -0.03610 0.07088 0.02384 0.07505 0.08065 -0.09307 0.14240 -0.13043 0.18248 0.05409 0.17908 -0.04037 0.02710 -0.01128 -0.08136 -0.09042 -0.02520 0.06206 -0.06533 -0.06336 -0.03290 0.03165 0.01656 0.01274 -0.01788 -0.00615 -0.00973 -0.00038 -0.01191 0.07297 -0.04198 0.00779 0.00531 -0.02553 0.03644 0.03856 -0.01003 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97482 1.00990 1.08894 0.93508 1.80284 1.80221 1.78232 0.22714 0.22774 0.22895 0.92582 0.91207 0.66256 0.95271 0.97088 0.58127 0.74384 1.22401 0.97482 1.00990 1.08894 0.93504 1.80292 1.80222 1.78223 0.22714 0.22774 0.22896 0.92686 0.91209 0.66150 0.95424 0.97095 0.57965 0.74384 1.22401 0.97472 1.01016 1.08966 0.92902 1.78410 1.80197 1.80133 0.22870 0.22788 0.22729 0.68664 0.90781 0.90675 0.60228 0.97165 0.92351 0.74384 1.22401 0.97472 1.01016 1.08965 0.92901 1.78427 1.80198 1.80117 0.22868 0.22788 0.22730 0.68876 0.90781 0.90462 0.60541 0.97168 0.92036 1.15980 0.83031 0.88441 0.77231 0.92819 0.81937 1.14800 -0.03318 0.25078 0.28950 1.15980 0.83031 0.88440 0.77227 0.92762 0.81921 1.14879 -0.03473 0.25096 0.29094 1.17429 0.81426 0.72294 0.62309 0.92055 0.86242 0.87332 0.19387 0.07546 0.11369 1.17429 0.81426 0.72294 0.62313 0.92041 0.86245 0.87344 0.19336 0.07546 0.11411 1.17432 0.81421 0.72520 0.62968 0.88380 0.86011 0.90603 0.15968 0.08498 0.17309 1.17432 0.81421 0.72519 0.62971 0.88314 0.86008 0.90672 0.15912 0.08493 0.17374 1.17434 0.81420 0.73609 0.64984 0.80023 0.92713 0.90809 0.04669 0.18626 0.18793 1.17434 0.81420 0.73609 0.64982 0.80141 0.92710 0.90696 0.04632 0.18623 0.18833 1.17444 0.81400 0.77137 0.51658 0.89600 0.74755 0.93459 0.01805 0.21289 0.24367 1.17444 0.81400 0.77136 0.51664 0.89547 0.74744 0.93522 0.01724 0.21299 0.24433 1.17434 0.81387 0.75494 0.43251 0.90860 0.79697 0.90671 -0.17594 0.19310 -0.34892 1.17434 0.81387 0.75493 0.43256 0.90825 0.79692 0.90709 -0.17893 0.19336 -0.34626 1.17450 0.81379 0.74333 0.73860 0.94663 0.82855 0.75122 0.07689 0.25352 -0.05098 1.17450 0.81379 0.74332 0.73863 0.94762 0.82853 0.75029 0.07577 0.25362 -0.04989 1.17440 0.81397 0.75639 0.57135 0.94044 0.74335 0.92070 0.11629 0.21499 0.10968 1.17440 0.81397 0.75639 0.57138 0.94121 0.74325 0.92002 0.11850 0.21500 0.10743 1.17434 0.81403 0.75241 0.51169 0.92130 0.79296 0.91536 0.08060 0.20639 0.04184 1.17434 0.81402 0.75241 0.51167 0.92225 0.79290 0.91449 0.08407 0.20644 0.03824 1.17437 0.81408 0.75268 0.52642 0.90215 0.77620 0.94342 -0.03957 0.22077 0.15123 1.17437 0.81408 0.75268 0.52645 0.90147 0.77615 0.94415 -0.04161 0.22085 0.15325 1.17452 0.81396 0.75370 0.63662 0.77396 0.82303 0.93127 -0.04065 0.24687 -0.01901 1.17452 0.81396 0.75370 0.63658 0.77555 0.82299 0.92972 -0.04051 0.24702 -0.01929 0.51438 0.29267 0.51470 0.25895 0.51470 0.25893 0.51439 0.29267 0.51273 0.27072 0.51283 0.29475 0.51273 0.27074 0.51283 0.29475 0.51470 0.29484 0.51134 0.26397 0.51134 0.26396 0.51469 0.29483 0.50958 0.26399 0.50957 0.26396 0.50745 0.20458 0.50744 0.20458 0.50629 0.20282 0.50630 0.20284 0.51059 0.22856 0.51058 0.22856 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 42 43 44 45 46 Cl Cl Cl Cl N N C C 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 H H H H H -0.053087 -0.053041 -0.041318 -0.041320 -0.049493 -0.049560 -0.373909 -0.373866 -0.411087 -0.411159 -0.430786 -0.430774 -0.329136 -0.329134 0.543812 0.543861 -0.276068 -0.276181 -0.361545 -0.361544 -0.210918 -0.210844 -0.221751 -0.221845 -0.094268 -0.094236 0.192950 0.226348 0.226371 0.192944 0.216551 0.192426 0.216537 0.192427 0.190468 0.224688 0.224702 0.190480 0.226432 0.226473 0.287969 0.287974 0.290891 0.290853 0.260857 0.260858 0.00000 -1.42907042e+00 -1.76357557e-04 -9.12472539e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6323 -0.0004 -0.0232 3.6324 -175.9884 -184.2516 -177.8338 -0.0085 -0.0111 0.4043 3.3695 -4.8937 1.5241 -0.0085 -0.0111 0.4043 -272.9075 -0.5943 -4.1560 -87.1531 -0.3058 -2.1146 -53.0008 -0.0775 -1.6517 9.3343 -9388.9154 -4561.2995 -2251.2609 1.1899 -23.6603 -0.0914 -182.5646 -24.3388 -83.4090 -2292.0296 -1973.6864 -1129.8752 -123.2452 -7.9970 -1.3811 0 -2722.295852 6.758E-9 1.535E-5 2.5051763,-3.6383102,1.1331339,-0.0063045,-0.0082173,0.3006059 C01 [X(C20H20Cl4N2)] -1.4290704 -0.0001764 -0.0091247 @ 0.000004979 -0.000034199 -0.000016430 0.000008113 0.000028216 0.000015043 -0.000010025 -0.000000916 0.000004044 -0.000010237 0.000003353 -0.000003947 -0.000007718 -0.000008621 0.000015375 -0.000006722 0.000008594 -0.000014029 0.000012467 -0.000000279 -0.000026729 0.000009435 0.000004202 0.000023905 -0.000018984 0.000020121 -0.000023417 -0.000021108 -0.000019863 0.000015574 0.000058207 -0.000013730 0.000020768 0.000054094 0.000003053 -0.000011315 -0.000004982 0.000029062 -0.000043234 -0.000003748 -0.000019452 0.000042543 0.000013720 -0.000006921 0.000014069 0.000008327 0.000001735 -0.000006762 -0.000005455 0.000039978 -0.000004930 -0.000002310 -0.000040116 0.000002086 0.000006397 0.000009109 0.000008115 0.000005221 -0.000009321 -0.000011070 -0.000009190 -0.000005123 -0.000023340 -0.000007889 0.000003402 0.000026136 -0.000013590 0.000004881 0.000001867 -0.000013586 0.000000238 -0.000001776 -0.000005473 -0.000005921 0.000028576 -0.000005018 0.000005202 -0.000032389 -0.000007474 -0.000006590 -0.000007448 0.000001675 0.000012104 0.000013212 0.000004962 -0.000011931 -0.000011040 -0.000008594 0.000007769 0.000006550 -0.000002970 0.000015210 0.000006883 -0.000002704 -0.000015975 0.000009793 -0.000000478 -0.000014809 -0.000005107 -0.000004193 0.000014755 -0.000006849 0.000006701 0.000003040 -0.000003733 -0.000020299 0.000014837 -0.000007436 -0.000017006 -0.000014442 0.000003747 0.000007873 -0.000000260 0.000001468 -0.000003179 -0.000010752 0.000007120 -0.000002645 0.000009641 -0.000007035 0.000003158 -0.000021698 -0.000000097 0.000004265 0.000023346 -0.000000144 0.000003375 -0.000004068 0.000008222 0.000002977 0.000002885 -0.000006243 0.000000293 0.000004369 -0.000003989 -0.000000662 -0.000004113 0.000003393 410.0393999999997 AuxInfo=1/0/N:7,8,9,10,19,20,23,24,11,12,21,22,13,14,15,16,25,26,17,18,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:46ClClClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s6s10;s5;s6;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000260234 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 410.0393999999997 0 1 AuxInfo=1/0/N:7,8,9,10,19,20,23,24,11,12,21,22,13,14,15,16,25,26,17,18,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:46ClClClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s6s10;s5;s6;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9676.inp" -scrdir="/scratch/" chk=000260234-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 000260234 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 35 35 35 35 14 14 12 12 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 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 0 0 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 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 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| 0.000169 0.000064 0.091802 0.025583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.603148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2950.2507527758 332 752 332 111 111 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 46 46 46 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 0 0 0 0 0 410.0393999999997 AuxInfo=1/0/N:7,8,9,10,19,20,23,24,11,12,21,22,13,14,15,16,25,26,17,18,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:46ClClClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s6s10;s5;s6;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319322 0.000000 5.528299 5.110113 0.000000 5.107530 5.528008 4.598727 0.000000 4.472964 5.740947 6.889492 8.218226 0.000000 5.737253 4.473299 8.218633 6.889449 5.159055 0.000000 6.393584 5.955115 9.014704 9.366096 3.092189 3.728597 0.000000 5.952363 6.395134 9.365898 9.014052 3.728343 3.091848 1.549671 0.000000 6.468816 6.826214 9.155369 10.046512 2.494462 5.112741 1.547257 2.598684 0.000000 6.822913 6.469875 10.046704 9.155010 5.112697 2.494310 2.598814 1.547240 3.954038 0.000000 5.272145 6.868353 8.340418 9.344019 1.476008 5.403570 2.606067 3.130560 1.547356 4.658112 0.000000 6.865099 5.272890 9.344735 8.340427 5.404002 1.475981 3.131087 2.606085 4.658559 1.547356 5.346691 0.000000 3.171382 5.478589 6.130495 7.115558 1.305307 4.907294 3.818124 4.023807 3.552179 5.294240 2.391319 5.487976 0.000000 5.476392 3.171685 7.116765 6.130596 4.908961 1.305297 4.025275 3.818796 5.295731 3.552547 5.489217 2.391425 4.612260 0.000000 2.831373 4.734055 4.651310 6.051872 2.430475 5.278409 4.893901 5.166624 4.799547 6.238367 3.779250 6.104264 1.479516 4.654289 0.000000 4.731658 2.831435 6.053073 4.651385 5.279686 2.430412 5.167734 4.894145 6.239453 4.799642 6.105084 3.779291 4.654102 1.479548 4.304758 0.000000 1.831327 5.049162 4.085416 4.948105 3.727171 5.635155 5.987882 5.978833 6.025537 6.906076 4.934179 6.706199 2.544338 5.012946 1.418442 4.271034 0.000000 5.047905 1.831286 4.950058 4.085374 5.637220 3.727187 5.980415 5.988446 6.907827 6.025857 6.707795 4.934409 5.013699 2.544434 4.272019 1.418442 4.169049 0.000000 4.133453 4.217911 4.098119 6.417354 2.880993 5.832960 5.250211 5.865508 5.129626 6.877415 4.356934 6.551131 2.518545 4.980313 1.424679 4.685824 2.423581 4.294153 0.000000 4.213719 4.133470 6.417746 4.098231 5.832683 2.880823 5.865630 5.249548 6.877202 5.129165 6.550407 4.356740 4.978634 2.518553 4.684363 1.424697 4.291680 2.423560 5.385218 0.000000 2.763063 4.937466 2.782915 4.158154 4.911870 6.437528 7.137041 7.203383 7.240685 8.009889 6.223393 7.606111 3.845399 5.621384 2.481909 4.622895 1.407813 4.116384 2.829111 4.671026 0.000000 4.935920 2.762985 4.160104 2.782765 6.438817 4.911749 7.204464 7.137096 8.011011 7.240671 7.606981 6.223471 5.621567 3.845422 4.623295 2.481838 4.115919 1.407800 4.672738 2.828945 3.651569 0.000000 4.642554 4.061529 2.795484 5.852050 4.286466 6.609965 6.514129 7.103095 6.495196 7.980479 5.762339 7.463130 3.820243 5.586947 2.474633 5.010189 2.812096 4.239946 1.405554 5.704074 2.466234 4.274694 0.000000 4.056937 4.642618 5.852249 2.795677 6.609271 4.286318 7.103026 6.513215 7.979960 6.494602 7.461999 5.762170 5.585023 3.820330 5.008415 2.474747 4.237059 2.812208 5.703666 1.405571 4.272435 2.466188 5.748315 0.000000 4.075307 4.436854 1.820159 4.713265 5.103208 6.862511 7.334136 7.669595 7.410642 8.468905 6.539986 7.926071 4.310710 5.862155 2.831397 4.959992 2.408907 4.133609 2.419779 5.358324 1.407141 3.730653 1.410873 5.070160 0.000000 4.433853 4.075282 4.714067 1.820184 6.862592 5.103085 7.670012 7.333624 8.469059 7.410302 7.925761 6.539949 5.861160 4.310788 4.959103 2.831447 4.131739 2.408987 5.358636 2.419715 3.729155 1.407124 5.070865 1.410861 4.263340 0.000000 7.473966 6.374415 9.841889 10.182391 4.082471 4.130678 1.109627 2.182141 2.164141 2.693291 3.534115 3.167894 4.893779 4.486362 5.905717 5.788428 7.022304 6.589221 6.120980 6.577641 8.115379 7.893413 7.330445 7.879022 8.221022 8.437116 0.000000 5.998249 4.873560 8.073813 8.559815 2.819790 3.314754 1.107805 2.191079 2.175207 3.003975 2.900056 2.992547 3.441468 3.272027 4.243500 4.359352 5.351489 5.020288 4.433873 5.235172 6.376843 6.265321 5.609254 6.436739 6.456179 6.856006 1.776508 0.000000 4.870617 5.999157 8.559037 8.072676 3.314288 2.818952 2.191096 1.107817 3.003882 2.175075 2.992058 2.899678 3.270274 3.441686 4.357832 4.243270 5.018325 5.351519 5.234516 4.432734 6.263794 6.376341 6.436179 5.607848 6.855027 6.455144 3.082410 2.437610 0.000000 6.371290 7.475533 10.181717 9.840673 4.130039 4.081977 2.182114 1.109626 2.693026 2.164131 3.166993 3.534134 4.484667 4.894312 5.787024 5.905710 6.587302 7.022673 6.577143 6.119866 7.891914 8.115124 7.878650 7.328951 8.436251 8.220024 2.664452 3.082373 1.776520 0.000000 7.059678 6.777845 9.098202 10.428586 2.722708 5.723963 2.180351 3.540029 1.107086 4.752603 2.166564 5.237245 3.960872 5.713290 5.014336 6.653939 6.354789 7.136534 5.040636 7.456691 7.456356 8.251695 6.347403 8.530938 7.422209 8.865462 2.486297 2.472764 3.953466 3.743608 0.000000 7.194599 7.875314 10.212889 10.978479 3.427350 5.758688 2.183081 2.880733 1.109177 4.157299 2.159292 5.135653 4.424802 6.128081 5.766618 7.135312 6.938093 7.903430 6.180143 7.677789 8.207348 9.014761 7.560960 8.810133 8.448587 9.399682 2.473642 3.089137 3.472671 2.553229 1.783950 0.000000 6.773967 7.060347 10.428428 9.097539 5.723611 2.722500 3.540072 2.180265 4.752382 1.107087 5.236467 2.166478 5.711503 3.961019 6.652514 5.014172 7.134361 6.354778 7.456563 5.039936 8.250128 7.455982 8.531082 6.346508 8.864910 7.421533 3.743756 3.953603 2.472651 2.486034 5.655379 4.864572 0.000000 7.872173 7.195846 10.978903 10.212641 5.758803 3.427274 2.880858 2.183166 4.157425 1.109173 5.135363 2.159347 6.126790 4.425171 7.134435 5.766769 7.901878 6.938525 7.678237 6.179750 9.013838 8.207477 8.810923 7.560455 9.399764 8.448366 2.553441 3.472647 3.089129 2.473908 4.864955 4.151394 1.783917 0.000000 4.867783 7.258897 8.663086 9.184192 2.166326 5.209767 2.897735 2.829261 2.200262 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5.493113 2.534327 6.052176 4.013553 6.824092 4.927071 6.267465 4.889788 7.668008 6.302380 7.163886 6.267274 7.795165 6.844186 2.658902 2.516969 3.337220 3.876654 4.719292 4.921305 3.098230 2.498500 5.351827 6.256637 1.793051 0.000000 2.655548 6.118134 6.704822 7.092381 2.118231 4.840031 4.063032 3.853300 3.872312 5.104210 2.628349 5.482130 1.109250 4.782298 2.205794 4.778596 2.743628 5.358644 3.488610 4.800888 4.148851 5.897435 4.677140 5.381561 4.911827 5.882494 5.172643 3.892308 2.945897 4.161380 4.523121 4.563226 5.317882 5.995887 2.271862 3.293563 6.511965 5.701255 0.000000 6.117356 2.656119 7.094448 6.705089 4.843405 2.118216 3.855957 4.064614 5.107201 3.873113 5.485034 2.628523 4.783905 1.109269 4.780312 2.205946 5.359284 2.743934 4.804138 3.488723 5.898467 4.149133 5.384883 4.677392 5.884671 4.912123 4.164136 2.948860 3.893439 5.174220 5.321245 5.998614 4.523604 4.564000 5.703361 6.515113 3.293118 2.272274 5.177992 0.000000 4.983661 4.428727 4.978600 7.398821 2.508477 5.933722 4.748379 5.620175 4.497592 6.686192 3.919885 6.415423 2.681590 5.130399 2.153271 5.135452 3.403819 4.827713 1.094651 5.992434 3.923340 5.426977 2.183716 6.497942 3.425428 6.221807 5.522749 3.953432 5.175610 6.306902 4.219709 5.555236 7.392672 7.364174 4.664269 4.290770 7.460425 5.983655 3.777159 4.769230 0.000000 4.423683 4.983678 7.398833 4.978791 5.932618 2.508144 5.619637 4.747135 6.685185 4.496713 6.413802 3.919415 5.127867 2.681472 5.133304 2.153229 4.824670 3.403773 5.991790 1.094656 5.424837 3.923178 6.497774 2.183721 6.221011 3.425376 6.306738 5.175644 3.951752 5.520989 7.392004 7.362905 4.218646 5.554417 5.981340 7.458630 4.290298 4.663973 4.764968 3.777097 6.516073 0.000000 2.874818 5.580587 2.922009 3.507203 5.875152 6.964613 8.012453 7.928968 8.171396 8.652843 7.115734 8.234847 4.725136 6.199253 3.469347 5.035697 2.181993 4.537334 3.921522 4.822706 1.092432 3.778683 3.457463 4.118288 2.183938 3.523523 9.002727 7.280886 6.931117 8.594304 8.456940 9.104038 8.779299 9.698147 7.077504 7.643661 9.045998 8.398236 4.841191 6.597107 5.015705 5.580094 0.000000 5.579836 2.874631 3.509949 2.921675 6.966272 5.875039 7.930256 8.012663 8.654295 8.171483 8.236117 7.115873 6.199919 4.725142 5.036621 3.469240 4.537538 2.181911 4.824876 3.921333 3.779356 1.092410 4.121162 3.457381 3.525732 2.183869 8.596033 6.932792 7.280511 9.002675 8.781239 9.699426 8.456644 9.104299 8.398840 9.047537 7.643614 7.078049 6.596672 4.841471 5.582596 5.015521 3.878416 0.000000 5.735263 4.152447 2.928001 6.496242 4.945965 7.253823 7.025314 7.779657 6.989952 8.616552 6.404775 8.011300 4.698157 6.152434 3.466498 5.658123 3.905052 4.737018 2.180486 6.500573 3.452196 4.795327 1.092999 6.566282 2.179708 5.767683 7.735004 6.075041 7.216049 8.585194 6.681757 8.067572 9.252892 9.375319 7.034103 6.762409 8.930793 7.582250 5.636755 5.778077 2.536450 7.336865 4.355584 4.447003 0.000000 4.146779 5.735337 6.495932 2.928399 7.252250 4.945735 7.779022 7.023873 8.615259 6.989010 8.009239 6.404439 6.149707 4.698200 5.655608 3.466600 4.733404 3.905172 6.499400 2.180517 4.792373 3.452197 6.565534 1.093007 5.766297 2.179755 8.585022 7.216145 6.073153 7.732825 9.251979 9.373696 6.680513 8.066700 7.579516 8.928420 6.762096 7.034046 5.773945 5.636951 7.336244 2.536463 4.443406 4.355556 7.439818 0.000000 C20H20Cl4N2 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 0 0 0 0 0 410.0393999999997 AuxInfo=1/0/N:7,8,9,10,19,20,23,24,11,12,21,22,13,14,15,16,25,26,17,18,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:46ClClClClN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s6s10;s5;s6;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1956668 0.1116763 0.0954668 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= 22578 NPrTT= 110348 LenC2= 18824 LenP2D= 55642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.85D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 299 301 304 305 305 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2721.83320442390 -2721.79460597574 0.038598448162 -2722.06157261848 -0.266966642737 -2721.36444905827 0.697123560210 -2722.23119745293 -0.866748394663 -2722.29478523812 -0.063587785193 -2722.29510918297 -0.000323944847 -2722.29521202651 -0.000102843536 -2722.29527680801 -0.000064781498 -2722.29569090853 -0.000414100524 -2722.29569478485 -0.000003876320 -2722.29569313879 0.000001646056 -2722.29569628568 -0.000003146884 -2722.29569639268 -0.000000107005 -2722.29569639405 -0.000000001368 -2722.29569639473 -0.000000000682 -2722.29569639475 -0.000000000022 -2722.29569639477 -0.000000000018 -2722.29569639 18 2.712582211310e+03 -1.232218855058e+04 3.937059890098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 9.85D+02 1.80D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 3.07D+02 2.18D+00. 138 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.49D+00 1.15D-01. 138 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.64D-03 3.75D-03. 91 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 3.85D-07 3.85D-05. 10 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 5.40D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.53D-14 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 656 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.722 0.016 164.321 0.009 27.396 245.879 767.377 0.016 245.433 0.026 82.712 536.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11145.300S 2018-02-20T01:37:18.000+01:00 -100.71724 -100.71723 -100.71514 -100.71513 -14.00520 -14.00520 -9.98644 -9.98644 -9.98441 -9.98441 -9.95054 -9.95052 -9.94242 -9.94242 -9.93837 -9.93835 -9.93231 -9.93231 -9.92923 -9.92922 -9.92651 -9.92649 -9.89799 -9.89798 -9.89186 -9.89178 -9.19617 -9.19617 -9.19410 -9.19409 -7.02189 -7.02189 -7.01988 -7.01987 -7.00824 -7.00824 -7.00789 -7.00789 -7.00627 -7.00626 -7.00563 -7.00563 -0.85529 -0.85484 -0.83285 -0.83147 -0.80049 -0.80038 -0.76243 -0.76236 -0.73255 -0.71293 -0.70157 -0.69202 -0.68885 -0.67961 -0.64380 -0.60823 -0.58598 -0.58089 -0.56834 -0.55916 -0.53824 -0.52712 -0.51553 -0.49635 -0.47089 -0.46994 -0.45794 -0.45257 -0.43172 -0.42982 -0.42280 -0.41991 -0.41669 -0.41173 -0.40904 -0.40320 -0.40133 -0.39964 -0.38610 -0.38111 -0.37356 -0.36288 -0.36098 -0.34750 -0.34556 -0.33895 -0.33728 -0.33208 -0.33007 -0.32426 -0.32117 -0.31255 -0.30369 -0.30104 -0.28775 -0.28495 -0.28483 -0.27979 -0.27973 -0.27758 -0.27461 -0.27164 -0.26992 -0.24582 -0.23669 -0.22424 -0.22118 -0.21033 -0.20938 -0.09550 -0.09434 -0.06261 -0.06061 -0.04546 -0.04407 -0.01467 -0.01213 -0.00506 -0.00478 0.07366 0.07906 0.08881 0.08990 0.09090 0.10148 0.10243 0.10882 0.11637 0.11687 0.12923 0.12946 0.13786 0.14216 0.14478 0.14616 0.14818 0.15036 0.15474 0.15615 0.16063 0.16321 0.16725 0.17705 0.18244 0.18306 0.18720 0.19256 0.19404 0.19951 0.21468 0.21934 0.22868 0.23009 0.23692 0.24616 0.24798 0.26316 0.26396 0.27172 0.27680 0.27739 0.27913 0.28739 0.29541 0.29822 0.29967 0.30411 0.31202 0.31341 0.31613 0.32273 0.33021 0.33610 0.33956 0.34515 0.35363 0.35805 0.36013 0.36311 0.36979 0.36980 0.37334 0.37540 0.37764 0.38605 0.39024 0.39796 0.40043 0.40791 0.41626 0.41971 0.42607 0.42903 0.43927 0.44379 0.44540 0.44788 0.46911 0.47117 0.47655 0.48090 0.49182 0.50264 0.50676 0.50842 0.51616 0.52392 0.53694 0.54042 0.54399 0.54664 0.55881 0.57053 0.57490 0.58665 0.59429 0.59666 0.61241 0.61869 0.62789 0.63871 0.64494 0.64760 0.65053 0.66661 0.66698 0.67429 0.69259 0.69757 0.70757 0.71040 0.71298 0.72374 0.72905 0.73802 0.74770 0.75280 0.76980 0.79002 0.81003 0.81242 0.83933 0.86627 0.87812 0.88213 0.89051 0.90113 0.90802 0.92654 0.92912 0.94278 0.95896 0.98002 0.98479 0.98558 0.98840 0.99739 1.01190 1.03200 1.03852 1.04417 1.04563 1.09047 1.09281 1.10787 1.12286 1.12784 1.12989 1.14344 1.16013 1.19553 1.19784 1.22675 1.23147 1.23216 1.23293 1.24010 1.31121 1.31452 1.31511 1.32636 1.35129 1.36959 1.41842 1.44893 1.47163 1.52378 1.53448 5.86509 5.87385 5.87769 5.88414 5.89280 5.89460 5.89751 5.89991 5.90606 5.90999 5.92821 5.92990 8.77074 8.78719 8.86370 8.86524 22.25053 22.26770 22.47976 22.48699 22.48856 22.54781 22.56026 22.56654 22.57799 22.58365 22.61459 22.63263 22.65872 22.66015 22.66090 22.67779 22.68805 22.69162 22.76295 22.76336 31.52250 31.53361 217.66785 217.68310 217.77630 217.77691 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 42 43 44 45 46 Cl Cl Cl Cl N N C C 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 H H H H H -0.053177 -0.053144 -0.041389 -0.041389 -0.049628 -0.049680 -0.374031 -0.373990 -0.411044 -0.411105 -0.430575 -0.430561 -0.329102 -0.329096 0.543946 0.543976 -0.275879 -0.275982 -0.361505 -0.361501 -0.211117 -0.211041 -0.221832 -0.221918 -0.094139 -0.094114 0.192989 0.226376 0.226401 0.192982 0.216542 0.192418 0.216526 0.192417 0.190408 0.224662 0.224674 0.190417 0.226402 0.226439 0.287927 0.287929 0.290918 0.290881 0.260852 0.260856 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 Cl Cl Cl N N C C C C C C C C C C C C C C C C C C C C -0.053177 -0.053144 -0.041389 -0.041389 -0.049628 -0.049680 0.045334 0.045393 -0.002083 -0.002162 -0.015505 -0.015470 -0.102700 -0.102658 0.543946 0.543976 -0.275879 -0.275982 -0.073578 -0.073572 0.079801 0.079840 0.039020 0.038938 -0.094139 -0.094114 0.00000 -1.42982601e+00 -3.67421393e-04 3.44798265e-05 4.00721539e+02 1.58996338e-02 1.64321410e+02 8.70708492e-03 2.73963150e+01 2.45878676e+02 -11.2533 -7.5851 0.0013 0.0020 0.0023 0.5291 6.5311 13.7906 18.9005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7675 13.5921 18.8302 24.6310 35.2879 50.6224 63.5809 71.6381 84.9384 99.8333 125.2627 143.8189 154.4479 163.1600 171.4421 179.3266 180.6899 189.1431 202.7981 216.1728 232.0681 268.9892 271.7080 295.7963 297.6269 349.6253 353.0343 353.3464 371.2874 371.9559 405.6307 435.0702 444.7804 453.1502 458.4346 475.6373 490.8249 543.8943 546.9552 562.5806 564.5914 645.9993 646.9993 712.2946 712.7842 714.3951 718.3178 735.7452 784.8801 830.6767 839.0624 840.7121 847.4114 853.5980 859.4651 864.5497 865.3524 873.2255 930.8153 951.3657 972.9058 981.0790 993.3949 996.3258 1002.1061 1021.1787 1022.6466 1028.7793 1076.3838 1077.6025 1079.9880 1102.5539 1103.3928 1118.0156 1131.0067 1132.2824 1159.2391 1187.5460 1210.2714 1216.7360 1218.6701 1249.5042 1262.9196 1263.4383 1272.9419 1285.9729 1311.0752 1328.6304 1334.1184 1350.6153 1351.8213 1354.4601 1358.1492 1365.5349 1378.1138 1378.3982 1392.8069 1393.1149 1448.8994 1450.1337 1453.5156 1453.8981 1461.1071 1461.2580 1471.1060 1478.1547 1556.7281 1557.5553 1589.5340 1590.4922 1616.3048 1617.0727 2909.2298 2909.7450 2962.5811 2968.4918 2975.8201 2976.1022 2977.5005 2978.5110 3003.0820 3003.3563 3011.9804 3031.4774 3044.1709 3048.8042 3154.9512 3155.0066 3179.7129 3179.7715 3182.7430 3182.9177 8.6905 10.2037 11.0173 14.1234 19.2349 6.8114 5.4282 6.0412 4.7917 5.0375 3.0891 2.9370 3.5933 5.4550 5.6641 14.3493 13.7367 4.3694 3.6837 3.3996 3.3688 3.4370 5.2919 3.9175 4.4809 3.1375 3.8198 3.3002 9.1574 8.8470 3.3095 3.8151 4.1458 3.5092 3.3208 4.2748 3.0561 4.6062 4.4063 3.7075 3.4812 6.9415 6.9659 3.0506 3.6928 3.0350 5.8173 2.0714 1.6975 2.8396 1.3800 1.5660 3.9282 2.0658 2.2818 1.4201 1.4042 2.5118 1.6799 2.9020 1.4493 1.4073 1.4141 1.4691 2.9945 3.3981 3.7546 1.7526 2.2060 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