Gaussian 09 GINC-KIMIK2079 CBGUSER 000270230 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.14279999999974 0 1 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31298.inp" -scrdir="/scratch/" chk=000270230.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 000270230 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 35 35 14 14 14 14 14 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 8 13 27 10 11 9 16 10 15 15 38 39 9 12 10 14 16 15 28 17 18 19 20 29 21 30 22 31 23 32 24 33 25 34 25 35 26 36 26 37 1.7227 1.7255 1.3886 1.4326 1.0287 1.4025 1.3313 1.3793 1.3238 1.3673 1.3725 1.3862 1.012 1.0039 1.4563 1.3909 1.444 1.4804 1.4555 1.4271 1.0851 1.4102 1.4072 1.4056 1.4062 1.0944 1.3941 1.0899 1.3952 1.0917 1.3961 1.0906 1.3967 1.0945 1.3985 1.0913 1.3974 1.0913 1.3975 1.0899 1.3964 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 10 9 10 15 15 38 3 3 9 5 5 8 4 4 6 4 4 14 8 8 15 3 3 17 11 11 19 6 6 7 5 5 11 13 13 21 13 13 22 14 14 23 14 14 24 17 17 25 18 18 25 19 19 26 20 20 26 1 1 21 2 2 23 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 11 16 15 38 39 39 9 12 12 8 10 10 6 9 9 14 16 16 15 28 28 17 18 18 19 20 20 7 12 12 11 29 29 21 30 30 22 31 31 23 32 32 24 33 33 25 34 34 25 35 35 26 36 36 26 37 37 21 22 22 23 24 24 125.6489 117.8515 116.4979 118.0536 117.9425 117.0115 118.9703 120.2811 116.7713 117.8989 123.8855 118.2 120.4288 121.4706 118.0991 117.6472 119.2106 123.1411 118.1134 121.6261 120.2583 119.3973 121.1944 119.4011 117.8426 121.4676 120.6303 120.106 119.8508 120.041 115.3774 124.1176 120.4727 121.6835 118.0659 120.2451 119.6074 120.5147 119.8762 119.6035 120.3947 119.9942 120.172 120.3408 119.4821 120.1747 119.7137 120.1081 119.1123 120.4405 120.4469 119.1609 120.3609 120.4763 118.7435 120.654 120.602 118.7236 120.5701 120.7053 119.0328 119.0876 121.8795 118.8705 118.9938 122.1355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 27 27 8 8 27 27 11 11 10 10 16 16 9 9 15 15 10 10 38 38 39 39 3 3 12 12 3 3 9 9 5 5 8 8 4 4 16 16 4 4 14 14 8 8 28 28 3 3 18 18 3 3 17 17 11 11 20 20 11 11 19 19 13 13 30 30 13 13 31 31 14 14 32 32 14 14 33 33 17 17 34 34 18 18 35 35 19 19 36 36 20 20 37 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 8 8 8 8 13 13 13 13 10 10 11 11 9 9 16 16 10 10 15 15 15 15 15 15 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 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 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 9 12 9 12 17 18 17 18 6 9 14 16 8 10 11 29 4 9 7 12 6 12 6 12 5 10 5 10 15 28 15 28 4 6 4 6 19 20 19 20 5 29 5 29 6 7 6 7 21 30 21 30 22 31 22 31 23 32 23 32 24 33 24 33 25 34 25 34 25 35 25 35 26 36 26 36 26 37 26 37 1 22 1 22 1 21 1 21 2 24 2 24 2 23 2 23 -172.2874 9.1782 7.2275 -171.3069 -139.7635 43.0257 40.7158 -136.4951 179.3615 -0.2622 179.8084 -0.7295 179.5914 -0.8618 -0.147 178.9975 179.6232 -0.7691 -176.8178 1.1175 -8.196 173.7873 -165.0446 16.9387 -0.6868 179.7514 177.9327 -1.6291 -179.5113 1.47 1.9584 -177.0603 1.1008 -178.5011 -179.3422 1.0559 -141.8918 37.5616 38.6385 -141.9081 0.9923 -178.1338 -179.557 1.3169 -1.7793 176.0562 177.2571 -4.9074 -177.8486 2.6346 -0.6133 179.8699 178.0455 -0.9524 0.9117 -178.0862 -179.5992 1.2268 0.9484 -178.2256 179.4118 -1.2716 -1.1344 178.1822 -0.0816 -179.8587 179.4383 -0.3388 -0.5074 179.9856 178.4946 -1.0125 -0.1437 -179.9015 179.0374 -0.7204 0.5083 -179.8677 -178.8056 0.8183 -179.6786 0.4879 0.0984 -179.7351 179.9761 -0.1905 -0.5175 179.3159 179.6647 -0.4931 -0.5774 179.2648 -179.8476 0.3104 0.529 -179.313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 92389 LenC2= 13536 LenP2D= 41989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.38D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00536 0.00802 0.01557 0.01592 0.01629 0.01666 0.01716 0.01786 0.01840 0.01874 0.01896 0.01936 0.01962 0.01996 0.02010 0.02038 0.02043 0.02062 0.02069 0.02086 0.02108 0.02115 0.02123 0.02126 0.02131 0.02133 0.02136 0.02139 0.02142 0.02171 0.02193 0.02337 0.02832 0.03229 0.03976 0.14343 0.15811 0.15964 0.15988 0.15997 0.16000 0.16000 0.16001 0.16005 0.16036 0.16039 0.16052 0.16616 0.19947 0.21949 0.22027 0.22927 0.23209 0.23415 0.23576 0.23666 0.24108 0.24623 0.24816 0.24966 0.24999 0.25007 0.25014 0.25040 0.25126 0.25705 0.25880 0.28505 0.33136 0.33552 0.34301 0.34338 0.34656 0.34667 0.34712 0.34765 0.34787 0.34819 0.34904 0.35093 0.35766 0.36180 0.37046 0.38492 0.40390 0.41101 0.41542 0.41654 0.41735 0.42321 0.43432 0.43914 0.44748 0.45059 0.45363 0.45728 0.45937 0.45995 0.46182 0.46366 0.46848 0.47656 0.48101 0.49056 0.49409 0.50142 0.50575 0.55084 0.57272 0.59174 RFO step: Lambda=-1.71224150D-08. 1 2 0.00098333 0.00000064 0.00000033 0.00000006 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 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 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 3.44605 3.44434 2.61782 2.66827 1.95095 2.61015 2.57239 2.59157 2.54907 2.59235 2.57382 2.60946 1.92435 1.91937 2.75326 2.64830 2.73142 2.81497 2.72196 2.72709 2.06277 2.69099 2.68782 2.68709 2.68858 2.06435 2.66119 2.07123 2.66668 2.06415 2.66584 2.06805 2.66069 2.06709 2.66271 2.06666 2.65896 2.06709 2.66106 2.06660 2.66396 2.06674 2.28700 1.93997 2.05615 2.07012 2.05171 2.03392 2.05105 2.13404 2.09798 1.99695 2.24271 2.04284 2.06669 2.12901 2.08737 2.06033 2.08162 2.14124 2.03920 2.10910 2.13486 2.07458 2.12875 2.07880 2.05424 2.15553 2.07243 2.13999 2.07530 2.06789 2.01388 2.18602 2.08329 2.12433 2.03069 2.12813 2.11180 2.08722 2.08411 2.10228 2.10596 2.07336 2.11258 2.11200 2.05858 2.11483 2.05710 2.11125 2.07738 2.10249 2.10328 2.08600 2.09709 2.09994 2.07353 2.10728 2.10238 2.07258 2.10819 2.10242 2.08306 2.08383 2.11627 2.07755 2.08068 2.12495 -3.04405 0.13887 0.08423 -3.01603 -2.73570 0.45412 0.41992 -2.67344 3.12633 -0.01508 3.13816 -0.01052 3.13911 -0.01916 -0.00733 3.12554 -3.13163 0.00976 3.11991 -0.02361 -0.01085 3.13255 -3.13663 0.00677 -0.00558 -3.13090 3.09970 -0.02562 3.11268 0.02068 0.01334 -3.07866 0.03124 -3.11016 -3.12723 0.01456 -3.06257 0.07675 0.08623 -3.05765 0.02303 -3.10936 -3.12605 0.02475 0.01196 -3.13163 3.10540 -0.03819 -3.10673 0.04532 -0.01101 3.14104 3.11129 0.03094 0.01840 -3.06195 -3.13962 0.01055 0.00424 -3.12878 3.13935 -0.00454 -0.00443 3.13486 -0.00650 -3.13828 3.12466 -0.00713 -0.00823 -3.13101 3.07325 -0.04954 -0.00079 -3.13960 3.13248 -0.00633 0.00115 -3.14013 -3.13808 0.00384 -3.13128 0.01715 0.00050 -3.13426 3.13858 -0.00986 -0.02186 3.11289 3.14056 -0.00266 -0.00380 3.13617 -3.14074 0.00248 0.00054 -3.13943 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00003 -0.00031 -0.00029 -0.00007 -0.00005 0.00064 0.00082 0.00039 0.00057 0.00025 0.00009 -0.00001 0.00000 -0.00001 0.00020 -0.00011 0.00027 -0.00001 0.00015 0.00011 -0.00011 -0.00005 0.00015 -0.00036 -0.00016 0.00031 0.00011 0.00029 0.00009 -0.00006 -0.00005 -0.00005 -0.00003 -0.00020 -0.00036 0.00001 -0.00015 -0.00065 -0.00061 -0.00066 -0.00061 0.00001 -0.00039 0.00001 -0.00038 0.00006 -0.00017 0.00004 -0.00019 0.00016 0.00017 -0.00001 0.00000 -0.00013 -0.00017 0.00005 0.00001 -0.00002 -0.00007 -0.00006 -0.00012 0.00002 0.00000 0.00007 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00007 0.00007 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00008 -0.00009 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00008 -0.00009 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00006 0.00005 0.00002 -0.00008 0.00006 0.00004 -0.00009 -0.00078 -0.00088 -0.00002 -0.00012 0.00115 0.00131 0.00035 0.00050 0.00018 0.00009 -0.00003 0.00001 -0.00003 0.00015 -0.00004 0.00033 0.00006 0.00015 -0.00002 -0.00017 0.00023 0.00038 -0.00139 -0.00124 0.00013 -0.00004 0.00022 0.00004 0.00004 0.00007 -0.00006 -0.00003 -0.00018 -0.00027 0.00000 -0.00009 -0.00179 -0.00174 -0.00183 -0.00178 -0.00004 -0.00043 0.00000 -0.00039 0.00013 -0.00003 0.00010 -0.00006 0.00013 0.00016 -0.00002 0.00001 -0.00011 -0.00013 0.00004 0.00002 -0.00004 -0.00021 -0.00009 -0.00026 0.00004 0.00009 0.00009 0.00014 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00019 0.00016 -0.00002 -0.00003 -0.00008 -0.00009 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00005 0.00005 0.00008 -0.00002 -0.00005 -0.00001 -0.00003 3.44597 3.44425 2.61780 2.66829 1.95094 2.61013 2.57238 2.59155 2.54908 2.59235 2.57380 2.60947 1.92436 1.91939 2.75326 2.64832 2.73146 2.81498 2.72197 2.72712 2.06278 2.69097 2.68783 2.68711 2.68858 2.06435 2.66120 2.07123 2.66666 2.06415 2.66582 2.06804 2.66067 2.06709 2.66273 2.06668 2.65901 2.06711 2.66108 2.06663 2.66400 2.06676 2.28695 1.93999 2.05618 2.07014 2.05172 2.03391 2.05109 2.13407 2.09795 1.99698 2.24268 2.04284 2.06669 2.12900 2.08738 2.06034 2.08161 2.14124 2.03921 2.10911 2.13485 2.07456 2.12875 2.07882 2.05432 2.15544 2.07244 2.14001 2.07530 2.06788 2.01389 2.18604 2.08325 2.12432 2.03072 2.12811 2.11179 2.08725 2.08410 2.10228 2.10592 2.07340 2.11258 2.11199 2.05858 2.11482 2.05712 2.11124 2.07743 2.10247 2.10324 2.08603 2.09710 2.09990 2.07358 2.10726 2.10234 2.07264 2.10818 2.10237 2.08311 2.08386 2.11619 2.07761 2.08071 2.12486 -3.04483 0.13799 0.08422 -3.01615 -2.73455 0.45543 0.42027 -2.67294 3.12651 -0.01498 3.13813 -0.01051 3.13908 -0.01901 -0.00738 3.12587 -3.13158 0.00991 3.11989 -0.02378 -0.01062 3.13292 -3.13802 0.00553 -0.00545 -3.13094 3.09992 -0.02558 3.11272 0.02075 0.01327 -3.07869 0.03106 -3.11043 -3.12723 0.01447 -3.06436 0.07500 0.08440 -3.05943 0.02299 -3.10979 -3.12605 0.02436 0.01210 -3.13166 3.10550 -0.03825 -3.10660 0.04548 -0.01103 3.14105 3.11118 0.03081 0.01844 -3.06193 -3.13966 0.01034 0.00416 -3.12903 3.13939 -0.00445 -0.00434 3.13500 -0.00651 -3.13827 3.12462 -0.00714 -0.00826 -3.13099 3.07324 -0.04949 -0.00077 -3.13961 3.13267 -0.00617 0.00113 -3.14016 -3.13815 0.00375 -3.13129 0.01717 0.00046 -3.13426 3.13861 -0.00986 -0.02188 3.11284 3.14058 -0.00261 -0.00375 3.13624 -3.14076 0.00243 0.00053 -3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.005348 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.834865e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 8 13 27 10 11 9 16 10 15 15 38 39 9 12 10 14 16 15 28 17 18 19 20 29 21 30 22 31 23 32 24 33 25 34 25 35 26 36 26 37 1.8236 1.8227 1.3853 1.412 1.0324 1.3812 1.3613 1.3714 1.3489 1.3718 1.362 1.3809 1.0183 1.0157 1.457 1.4014 1.4454 1.4896 1.4404 1.4431 1.0916 1.424 1.4223 1.4219 1.4227 1.0924 1.4082 1.096 1.4111 1.0923 1.4107 1.0944 1.408 1.0939 1.409 1.0936 1.4071 1.0939 1.4082 1.0936 1.4097 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 10 9 10 15 15 38 3 3 9 5 5 8 4 4 6 4 4 14 8 8 15 3 3 17 11 11 19 6 6 7 5 5 11 13 13 21 13 13 22 14 14 23 14 14 24 17 17 25 18 18 25 19 19 26 20 20 26 1 1 21 2 2 23 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 11 16 15 38 39 39 9 12 12 8 10 10 6 9 9 14 16 16 15 28 28 17 18 18 19 20 20 7 12 12 11 29 29 21 30 30 22 31 31 23 32 32 24 33 33 25 34 34 25 35 35 26 36 36 26 37 37 21 22 22 23 24 24 131.0354 111.152 117.8086 118.6094 117.5543 116.5348 117.5165 122.2717 120.2056 114.4168 128.4979 117.0461 118.4124 121.9831 119.5978 118.048 119.268 122.684 116.8377 120.8427 122.3183 118.8649 121.9686 119.1066 117.6994 123.5027 118.7418 122.6125 118.9057 118.4816 115.3867 125.2495 119.3637 121.7154 116.35 121.9326 120.9974 119.5891 119.4109 120.4518 120.6624 118.7948 121.042 121.0085 117.9478 121.1707 117.8634 120.9657 119.025 120.4637 120.5089 119.5188 120.1547 120.3177 118.8044 120.7381 120.4574 118.7498 120.7901 120.4601 119.3506 119.3949 121.2534 119.035 119.2142 121.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 27 27 8 8 27 27 11 11 10 10 16 16 9 9 15 15 10 10 38 38 39 39 3 3 12 12 3 3 9 9 5 5 8 8 4 4 16 16 4 4 14 14 8 8 28 28 3 3 18 18 3 3 17 17 11 11 20 20 11 11 19 19 13 13 30 30 13 13 31 31 14 14 32 32 14 14 33 33 17 17 34 34 18 18 35 35 19 19 36 36 20 20 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 8 8 8 8 13 13 13 13 10 10 11 11 9 9 16 16 10 10 15 15 15 15 15 15 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 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 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 9 12 9 12 17 18 17 18 6 9 14 16 8 10 11 29 4 9 7 12 6 12 6 12 5 10 5 10 15 28 15 28 4 6 4 6 19 20 19 20 5 29 5 29 6 7 6 7 21 30 21 30 22 31 22 31 23 32 23 32 24 33 24 33 25 34 25 34 25 35 25 35 26 36 26 36 26 37 26 37 1 22 1 22 1 21 1 21 2 24 2 24 2 23 2 -174.4113 7.9566 4.8262 -172.8059 -156.7441 26.0193 24.0598 -153.1767 179.1253 -0.864 179.8032 -0.6029 179.8579 -1.098 -0.4202 179.0803 -179.4294 0.5594 178.7576 -1.3529 -0.6218 179.4817 -179.7158 0.3877 -0.3197 -179.3873 177.5997 -1.4679 178.3432 1.185 0.7641 -176.3941 1.7898 -178.199 -179.1771 0.8342 -175.4722 4.3972 4.9404 -175.1902 1.3194 -178.1531 -179.1094 1.4181 0.6855 -179.429 177.9263 -2.1882 -178.0026 2.5965 -0.6306 179.9685 178.2637 1.7728 1.0543 -175.4366 -179.8869 0.6043 0.2432 -179.2656 179.8713 -0.2603 -0.2539 179.6145 -0.3722 -179.8104 179.0297 -0.4084 -0.4715 -179.3939 176.0843 -2.8382 -0.0452 -179.8861 179.4782 -0.3627 0.0658 -179.9159 -179.7985 0.2198 -179.4094 0.9825 0.0285 -179.5796 179.8271 -0.5649 -1.2522 178.3557 179.9408 -0.1521 -0.2179 179.6892 -179.9511 0.142 0.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.14279999999974 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.812459 0.000000 5.925441 10.915111 0.000000 10.619106 6.713640 4.892213 0.000000 8.695967 8.137948 2.804862 2.848963 0.000000 9.250162 8.972048 4.268171 2.369907 3.723505 0.000000 8.389657 11.228368 4.892079 4.700556 5.543542 2.331508 0.000000 6.861120 10.169760 1.388583 3.770188 2.461234 2.880864 3.700814 0.000000 8.245478 8.713966 2.437485 2.455348 1.379254 2.472530 4.164932 1.456285 0.000000 9.302670 8.097630 3.743954 1.402527 2.463085 1.367341 3.576963 2.487286 1.443951 0.000000 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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 0.74381 1.22405 0.97429 1.01002 1.08686 0.92454 1.78324 1.80276 1.80307 0.22825 0.22736 0.22713 0.68267 0.92326 0.92954 0.52192 0.95931 0.95332 0.74381 1.22405 0.97430 1.01002 1.08689 0.92497 1.78358 1.80291 1.80254 0.22823 0.22707 0.22746 0.68669 0.92819 0.91960 0.53154 0.94668 0.96076 1.15903 0.83121 0.81067 0.76703 0.95637 0.99338 1.18680 0.11681 0.20400 0.46909 1.15977 0.83019 0.88877 0.77721 1.00702 1.07994 0.83185 0.03406 0.09110 0.26349 1.15969 0.83034 0.88202 0.74410 1.04394 1.06823 0.83018 0.00577 0.15939 0.28419 1.15969 0.83037 0.88029 0.74911 0.98173 1.04553 0.91929 -0.01173 0.15601 0.29876 1.15909 0.83127 0.82277 0.75337 0.99845 0.96221 1.18995 0.16349 0.20423 0.53184 1.17440 0.81392 0.76928 0.30287 0.90362 0.89332 0.77780 -0.08946 -0.09948 0.17530 1.17423 0.81390 0.75159 0.42602 0.91045 0.86787 0.84117 -0.07889 0.11850 0.23692 1.17436 0.81401 0.77171 0.35310 0.88014 0.89687 0.78963 0.08789 0.24268 0.21821 1.17438 0.81390 0.77089 0.40913 0.93519 0.88417 0.76073 -0.10006 0.00250 0.23465 1.17417 0.81410 0.73752 0.54112 0.93367 0.89233 0.86112 0.16693 0.06494 0.27926 1.17437 0.81411 0.76270 0.32375 0.81711 0.86684 0.89726 -0.09976 0.09667 -0.11479 1.17431 0.81381 0.75549 0.44215 0.90836 0.89919 0.81799 -0.11268 -0.15726 0.09447 1.17445 0.81405 0.77717 0.28749 0.89769 0.86692 0.76834 0.08050 0.03244 0.18690 1.17434 0.81408 0.76247 0.52556 0.87487 0.95055 0.78255 0.17721 0.21858 0.21848 1.17434 0.81406 0.75156 0.54213 0.92286 0.83587 0.87578 0.10973 0.21511 0.18305 1.17433 0.81405 0.75274 0.52825 0.92812 0.83982 0.87079 0.06527 0.23228 0.16608 1.17436 0.81398 0.75322 0.54682 0.93141 0.89012 0.80600 0.09217 0.15753 0.20693 1.17438 0.81396 0.75579 0.55351 0.92172 0.90326 0.79256 0.05766 0.17911 0.21514 1.17436 0.81407 0.75409 0.50249 0.92800 0.82699 0.87412 0.02218 0.17789 0.10611 1.17435 0.81406 0.75237 0.51499 0.92439 0.82353 0.88228 0.01769 0.16726 0.13252 1.17435 0.81405 0.75168 0.50865 0.92214 0.89727 0.81411 -0.00010 0.14576 0.19396 1.17435 0.81405 0.75247 0.51025 0.93631 0.88635 0.80971 0.05865 0.07989 0.18845 1.17436 0.81400 0.75340 0.60948 0.79486 0.88390 0.92500 -0.06021 0.17383 0.10166 1.17439 0.81397 0.75704 0.60040 0.79550 0.93507 0.86344 -0.05821 0.07265 0.19144 0.48050 0.18432 0.51616 0.21711 0.51684 0.22388 0.51543 0.22712 0.51467 0.19873 0.51781 0.23048 0.51078 0.21616 0.51299 0.22917 0.51308 0.22840 0.51400 0.22962 0.51351 0.22872 0.49089 0.17916 0.50267 0.19254 3.6543 -0.1002 -0.9375 3.7740 -180.5507 -145.6932 -161.8175 12.3054 0.1392 -0.1589 -17.8636 16.9939 0.8697 12.3054 0.1392 -0.1589 0.6651 104.2753 3.1937 28.7869 57.3689 -14.5482 12.9220 2.8918 -5.7431 49.9572 -26582.6906 -1739.1525 -431.4336 -112.9825 -27.4759 174.2916 -75.3419 -48.4908 -76.2041 -4163.9683 -3994.7363 -450.6113 -11.3813 -86.3706 -60.0911 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 0 369.14279999999974 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.991380 0.000000 6.058978 11.015396 0.000000 10.821669 6.830530 4.828517 0.000000 8.644371 8.361257 2.682712 2.847616 0.000000 9.698469 9.042325 4.285388 2.360415 3.722111 0.000000 9.079838 11.271349 4.941031 4.678541 5.511952 2.318297 0.000000 7.085776 10.329654 1.385292 3.765171 2.430001 2.908019 3.705447 0.000000 8.403365 8.873756 2.389647 2.439078 1.371399 2.472355 4.141393 1.456964 0.000000 9.589377 8.202690 3.723968 1.381231 2.463693 1.371810 3.565509 2.508424 1.445407 0.000000 10.991615 6.134171 4.946770 1.361251 2.436626 3.599919 5.892440 4.197341 2.740553 2.358266 0.000000 7.235434 10.997509 2.509975 4.189487 3.683181 2.491265 2.437966 1.401421 2.437946 2.808294 4.980598 0.000000 4.648846 12.410071 1.411987 6.202317 4.058329 5.392162 5.548492 2.545798 3.768501 5.030648 6.355218 3.188349 0.000000 12.427821 4.645144 6.402571 2.429585 3.803747 4.788716 7.106165 5.686785 4.230101 3.704636 1.489620 6.429133 7.807205 0.000000 8.622951 10.365311 3.778349 3.585671 4.131730 1.362005 1.380868 2.449322 2.760829 2.325148 4.683314 1.443115 4.614987 5.996954 0.000000 9.962070 7.036342 4.031597 2.436849 1.348910 4.132895 6.236736 3.655970 2.326322 2.761237 1.440400 4.764023 5.401846 2.566698 4.896084 0.000000 4.107815 13.027799 2.427091 7.187709 4.729634 6.628655 6.875004 3.742060 4.768472 6.127109 7.139942 4.515141 1.424009 8.526443 5.925425 6.006129 0.000000 4.113225 13.324545 2.496765 6.864036 5.101634 5.642068 5.273574 3.149897 4.535639 5.584535 7.222969 3.233301 1.422335 8.697165 4.625920 6.435329 2.449231 0.000000 12.943476 4.104050 7.057114 3.748405 4.375617 6.096568 8.409994 6.572763 5.141933 4.908077 2.554231 7.493144 8.422004 1.421949 7.232082 3.027908 8.963343 9.428311 0.000000 13.442651 4.103858 7.391694 2.793647 4.944278 4.940059 7.177856 6.485000 5.068899 4.173665 2.508382 6.981355 8.798267 1.422734 6.268401 3.839481 9.630380 9.569977 2.444505 0.000000 2.798162 14.421467 3.729323 8.544010 6.123647 7.821444 7.778146 4.976658 6.110303 7.433427 8.534156 5.541660 2.465047 9.924874 6.981585 7.400747 1.408244 2.833514 10.346909 11.024185 0.000000 2.797148 14.693418 3.773292 8.273710 6.416763 7.002093 6.400260 4.545585 5.929888 6.991900 8.605298 4.552875 2.459441 10.074137 5.913966 7.755362 2.822549 1.411148 10.755545 10.973023 2.454074 0.000000 14.344833 2.792209 8.467317 4.893949 5.785692 7.251013 9.567390 7.955728 6.513612 6.154661 3.845023 8.823355 9.832514 2.465931 8.458886 4.437733 10.357485 10.832267 1.410702 2.828184 11.737554 12.162181 0.000000 14.797578 2.795983 8.747909 4.200817 6.228021 6.300732 8.494649 7.880709 6.453692 5.580482 3.813063 8.387777 10.156668 2.465811 7.643256 5.028948 10.941627 10.954370 2.829949 1.407978 12.340603 12.353940 2.461594 0.000000 1.823572 15.188399 4.235578 9.006327 6.834544 7.965003 7.554572 5.283161 6.583110 7.789156 9.170976 5.538374 2.825296 10.611722 6.958486 8.160374 2.427769 2.434703 11.156112 11.620202 1.409044 1.407061 12.561610 12.976070 0.000000 15.195105 1.822664 9.201726 5.051376 6.558633 7.316115 9.583845 8.507534 7.051403 6.412413 4.311571 9.195512 10.599804 2.822482 8.616265 5.246712 11.248073 11.507135 2.426377 2.424672 12.644741 12.878721 1.408170 1.409707 13.387228 0.000000 6.565898 10.445869 1.032398 4.705226 2.117234 4.678185 5.704583 2.004249 2.389866 3.832594 4.539227 3.338170 2.102302 5.919739 4.439541 3.410062 2.617582 3.368839 6.403048 7.041284 4.006926 4.534051 7.808707 8.341617 4.772069 8.655255 0.000000 6.495395 12.088105 2.846156 5.277053 4.602233 3.447527 2.663257 2.185263 3.452426 3.896015 6.060157 1.091571 3.020836 7.515487 2.192404 5.765116 4.331504 2.677148 8.558756 8.066775 5.131464 3.830524 9.899716 9.472313 4.908762 10.285873 3.825282 0.000000 10.302722 6.844162 4.618198 3.430530 2.078703 5.224901 7.309600 4.507591 3.302803 3.853400 2.220953 5.718908 5.900581 2.834195 5.957666 1.092408 6.289061 7.041606 2.746404 4.239232 7.655931 8.288495 4.099429 5.224313 8.543296 5.145641 3.814548 6.671441 0.000000 4.966085 12.498080 2.638790 7.034838 4.405000 6.803539 7.349703 3.966592 4.716243 6.121240 6.809782 4.956023 2.184143 8.117173 6.283049 5.574487 1.096048 3.443685 8.425908 9.293643 2.168042 3.918571 9.792137 10.551082 3.420479 10.753323 2.418557 4.964642 5.708637 0.000000 4.957496 13.054001 2.769192 6.459198 5.102045 5.016166 4.461987 2.944834 4.312631 5.145963 6.980482 2.681538 2.191068 8.447680 3.935186 6.380174 3.446473 1.092300 9.292578 9.201524 3.924039 2.160870 10.674310 10.592313 3.416716 11.242552 3.728737 2.079835 7.106166 4.357714 0.000000 12.352362 4.945042 6.644674 4.144601 4.010810 6.391425 8.658916 6.369735 5.015952 5.094767 2.806524 7.443333 7.950606 2.196109 7.394174 2.719572 8.358100 9.037098 1.094364 3.447799 9.714364 10.308286 2.152855 3.923966 10.598884 3.407883 5.879808 8.467356 2.077499 7.752310 9.008959 0.000000 13.212305 4.978359 7.206050 2.390825 4.996845 4.196165 6.331759 6.147657 4.821049 3.687618 2.675316 6.437484 8.588843 2.162264 5.554434 4.111487 9.533352 9.241482 3.425989 1.093857 10.905808 10.652250 3.921776 2.182611 11.396511 3.426681 7.005113 7.500026 4.742764 9.299246 8.784245 4.342825 0.000000 2.930457 14.971411 4.603299 9.346090 6.802313 8.765937 8.800099 5.901125 6.938684 8.300120 9.228737 6.545972 3.456679 10.569004 7.976583 8.017671 2.177338 3.927131 10.883566 11.724988 1.093627 3.443893 12.249529 13.005779 2.178542 13.224804 4.711592 6.167775 8.152218 2.500978 5.017453 10.180743 11.672958 0.000000 2.926281 15.432144 4.667711 8.907529 7.265048 7.444231 6.555022 5.252737 6.657916 7.593806 9.345805 5.024227 3.450749 10.816529 6.271870 8.590341 3.916273 2.176848 11.562729 11.641138 3.442981 1.093857 12.961103 13.029244 2.174908 13.618578 5.492538 4.180131 9.180950 5.012307 2.487237 11.165084 11.253306 4.344247 0.000000 14.833269 2.920592 9.095616 5.876355 6.430956 8.235827 10.553916 8.713188 7.299735 7.081852 4.733775 9.670499 10.420903 3.458880 9.402590 5.096731 10.834591 11.478927 2.182447 3.921743 12.188843 12.769261 1.093600 3.449509 13.081230 2.177181 8.355735 10.731551 4.552606 10.200676 11.389045 2.482699 5.015364 12.627425 13.603196 0.000000 15.599605 2.926395 9.553582 4.837575 7.123809 6.714952 8.784776 8.592437 7.205597 6.185298 4.688278 8.960301 10.956769 3.459011 8.075939 5.988827 11.805563 11.682503 3.923584 2.180598 13.199401 13.091066 3.449357 1.093669 13.777821 2.178654 9.221014 10.027605 6.265279 11.459807 11.253880 5.017505 2.530641 13.899402 13.718520 4.347814 0.000000 10.095212 10.986040 5.809250 4.706864 6.034708 2.457191 1.018320 4.505604 4.688244 3.823092 6.015955 3.349246 6.511954 7.080079 2.059874 6.579329 7.834702 6.276208 8.446803 6.948859 8.775230 7.411302 9.505277 8.191187 8.571304 9.372493 6.498015 3.675522 7.669652 8.258202 5.445113 8.819499 6.009697 9.790486 7.542925 10.534385 8.361148 0.000000 8.551144 12.268388 5.117353 5.611822 6.128871 3.263528 1.015688 4.050641 4.772040 4.418539 6.772688 2.660897 5.470139 8.040421 2.106215 6.985677 6.776751 4.979847 9.312725 8.169636 7.523631 5.948481 10.505531 9.497465 7.146549 10.567067 5.992722 2.452200 8.033434 7.369725 4.151699 9.499696 7.339795 8.555568 5.979139 11.472952 9.799197 1.763325 0.000000 0.4878261 0.0509865 0.0463838 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 92389 LenC2= 13489 LenP2D= 41730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.07D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1923.86235338180 -1923.93385083450 -0.071497452698 -1924.13166109846 -0.197810263955 -1924.09748748203 0.034173616423 -1924.20391739994 -0.106429917909 -1924.21609339824 -0.012175998296 -1924.21673726944 -0.000643871201 -1924.21687482670 -0.000137557259 -1924.21689627108 -0.000021444382 -1924.21713526223 -0.000238991152 -1924.21714937491 -0.000014112679 -1924.21714306471 0.000006310199 -1924.21715040678 -0.000007342064 -1924.21715064690 -0.000000240124 -1924.21715064926 -0.000000002364 -1924.21715064951 -0.000000000247 -1924.21715064957 -0.000000000061 -1924.21715064954 0.000000000036 -1924.21715065 18 1.917639627074e+03 -8.958547103532e+03 2.898527985499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 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. 1.43771000e+00 -3.94387549e-02 -3.68821952e-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 17 17 7 7 7 7 7 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 0.047238578 -0.001945924 0.003615279 -0.045371235 -0.006410528 0.000378437 0.005829044 -0.001867344 0.000776316 0.014841865 0.020620220 0.000140464 0.024515047 0.000979837 -0.000476020 0.004345103 0.003464725 0.002426731 -0.002788950 -0.005326909 -0.004869733 -0.005059704 -0.016651888 -0.003024478 0.000798057 0.000931644 0.001228988 -0.005575817 0.000335239 -0.002032987 0.000587131 -0.019121537 -0.002155462 0.000946674 0.008679914 0.001126888 -0.020615103 -0.003105864 -0.005201755 0.013005503 0.001450048 -0.000195628 -0.015844583 0.003495223 0.002775518 -0.020671190 0.001348492 0.002994504 -0.003959792 -0.001084583 -0.000767750 -0.004403392 0.004278334 0.003836455 0.003006820 -0.005815507 0.000328707 0.002118571 0.009074304 -0.003034570 0.003648042 -0.005482905 -0.004925918 0.001314852 0.004781902 0.005842260 -0.000303434 -0.006630835 0.003793366 0.000213467 0.007415588 -0.003494444 -0.023095928 0.000561122 -0.002607121 0.021408494 0.001788563 0.000368290 -0.005496444 0.006330877 0.000829497 0.004609375 0.000799949 0.000229810 0.000532727 -0.000287252 -0.001049821 -0.002669541 -0.000707185 -0.002336416 -0.000658312 -0.000542821 0.001142159 0.001782706 -0.001908016 0.001527370 0.001470305 -0.000840727 0.000651284 0.001628785 -0.000707778 -0.000883212 0.001395271 0.000324741 0.001356481 -0.001899139 -0.001782637 0.001208486 -0.002151741 0.001011632 -0.000982311 -0.008159259 0.001013483 0.001654923 0.013487148 0.001534399 -0.000194589 0.047238578 0.009120952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1924.23537815232 -1924.23539966946 -0.000021517135 -1924.23539971572 -0.000000046264 -1924.23539973349 -0.000000017772 -1924.23539977530 -0.000000041803 -1924.23539977694 -0.000000001643 -1924.23539977697 -0.000000000027 -1924.23539977702 -0.000000000056 -1924.23539978 8 1.916806414555e+03 -8.912611544754e+03 2.875916487284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708164 -100.706651 -14.048516 -14.032156 -14.027619 -14.010324 -13.989808 -9.997922 -9.982255 -9.981059 -9.974757 -9.974447 -9.973588 -9.967475 -9.959101 -9.953048 -9.933433 -9.933407 -9.932944 -9.930554 -9.930036 -9.928176 -9.927643 -9.924762 -9.924096 -9.917147 -9.187166 -9.185670 -7.012941 -7.011365 -6.999158 -6.998884 -6.997818 -6.997313 -0.925743 -0.895696 -0.889526 -0.847850 -0.822738 -0.816336 -0.812189 -0.771645 -0.768753 -0.734589 -0.716572 -0.704125 -0.696138 -0.682666 -0.669961 -0.620833 -0.617014 -0.593915 -0.577084 -0.571436 -0.552406 -0.549197 -0.527012 -0.521877 -0.504151 -0.485896 -0.482388 -0.470066 -0.448988 -0.441460 -0.436828 -0.427856 -0.419417 -0.417688 -0.415737 -0.412413 -0.408726 -0.401466 -0.393220 -0.390681 -0.376303 -0.366336 -0.364080 -0.354306 -0.348373 -0.346290 -0.336247 -0.333534 -0.322522 -0.316071 -0.301256 -0.292195 -0.274416 -0.272029 -0.271125 -0.264264 -0.251910 -0.245103 -0.244308 -0.229326 -0.219890 -0.205251 -0.200068 -0.193070 -0.111236 -0.078747 -0.062982 -0.059672 -0.051544 -0.031155 -0.020552 -0.018337 -0.016872 0.027698 0.047583 0.064542 0.079197 0.083165 0.085943 0.093459 0.099173 0.107803 0.118203 0.121258 0.126325 0.135949 0.138727 0.142739 0.148090 0.154497 0.154973 0.162378 0.170602 0.178425 0.187793 0.189784 0.199354 0.206857 0.210536 0.216003 0.228481 0.237091 0.238324 0.240889 0.248054 0.251680 0.259969 0.264848 0.266267 0.283275 0.284047 0.285908 0.289000 0.295262 0.300903 0.305754 0.313613 0.315651 0.319478 0.323184 0.328451 0.333154 0.337568 0.339774 0.344354 0.347115 0.351202 0.353046 0.360354 0.362185 0.366702 0.370000 0.373036 0.379848 0.383739 0.388955 0.393933 0.396795 0.400308 0.405455 0.410294 0.411347 0.416345 0.417053 0.420248 0.427702 0.433964 0.436529 0.443988 0.454003 0.461252 0.463812 0.473950 0.482111 0.485509 0.499335 0.507217 0.514281 0.523038 0.530160 0.548234 0.556258 0.564900 0.569905 0.570512 0.588085 0.590960 0.605930 0.608374 0.615770 0.627234 0.631809 0.632941 0.650086 0.669778 0.675212 0.681693 0.685865 0.687427 0.692204 0.696636 0.712899 0.722212 0.725973 0.738715 0.746082 0.772031 0.776628 0.784164 0.790414 0.801671 0.829170 0.850166 0.864521 0.880892 0.890434 0.903298 0.921116 0.931608 0.940104 0.942162 0.953823 0.957022 0.971796 0.981387 1.001285 1.013840 1.025388 1.034464 1.039883 1.049793 1.069021 1.093390 1.105509 1.115909 1.136327 1.161091 1.164514 1.186490 1.220206 1.227631 1.238835 1.268038 1.291271 1.320263 1.334486 1.354833 1.388140 1.434549 1.458650 1.485119 1.508472 1.536102 1.588423 5.869965 5.871141 5.900613 5.903672 5.904696 5.906143 8.801210 8.807608 22.244681 22.284592 22.358869 22.467933 22.499807 22.522144 22.548730 22.557764 22.567988 22.595387 22.605370 22.609795 22.659907 22.668611 22.693322 22.698147 22.733385 22.753102 22.769483 31.468242 31.515462 31.543383 31.554742 31.585636 217.702804 217.709575 137.016901 137.016886 22.044499 22.045368 22.045750 22.044566 22.045357 15.957218 15.955062 15.954337 15.957097 15.956514 15.956654 15.954569 15.951606 15.953751 15.954334 15.955555 15.953666 15.954720 15.954670 15.954347 15.954594 15.954497 15.953355 15.953993 21.398111 21.398088 20.479089 20.479131 20.497603 20.497558 20.497404 20.497636 1.772822 1.891567 1.865736 2.055871 1.846269 1.896882 1.999425 2.233864 2.224172 1.922253 1.860631 1.624534 1.618853 1.897245 2.037952 1.754418 1.820978 1.601162 1.653182 1.524272 1.589185 1.694854 1.574011 1.280211 1.466074 1.460330 1.352897 1.523914 1.629249 1.744835 1.449496 1.388365 1.551164 1.446550 1.414015 1.284512 1.515006 1.236011 1.496753 1.324540 1.141365 1.100202 1.737833 1.207503 1.792307 1.324281 1.794745 1.396368 1.415494 1.518142 1.490658 1.652390 2.378157 2.356291 1.767842 1.920311 1.144912 1.418298 1.409994 1.961865 1.680658 1.572539 1.881607 1.670898 1.744145 1.573743 1.383166 1.599309 1.479460 1.698355 2.499748 2.063836 2.658137 1.848259 1.292936 1.548513 1.729760 1.307664 1.462386 1.823114 1.310684 1.296280 1.431857 1.869345 1.823372 1.676554 1.540242 1.328445 1.492696 1.465384 1.548825 1.515792 1.733502 1.573479 1.451237 1.324554 1.289646 1.284131 1.384898 1.669417 1.674996 1.222591 1.923874 1.607446 1.497278 1.714876 1.457593 1.313573 1.709408 1.383474 1.687596 1.745152 1.389871 1.353687 1.400140 1.434278 1.535565 1.542425 1.625394 1.897161 1.710357 1.609590 1.677753 1.783417 1.806973 1.740445 1.930719 1.661630 1.768058 2.103456 1.979178 1.693351 1.812568 2.072706 1.998763 1.809745 1.737611 1.700143 2.149249 1.961165 2.197098 2.232442 2.242167 1.885054 1.732777 2.030276 2.041454 2.052732 2.062593 1.999932 2.512646 2.533458 1.861353 1.797693 1.974325 2.631125 2.184074 2.249562 1.711247 2.744698 2.696208 2.226954 2.486244 2.878439 2.225792 2.568712 2.733248 2.436704 2.984023 2.867535 2.912291 2.451775 2.751401 2.431600 2.554039 2.447754 2.894972 2.505147 2.780425 2.464722 2.446523 2.288421 2.510889 2.361766 2.136526 2.277231 2.539082 2.779007 2.457115 2.775900 2.728416 2.489664 2.538417 2.639505 2.672632 2.869219 2.794345 2.724541 2.864642 2.967445 2.856125 2.783639 2.910069 2.884553 2.930363 2.929395 2.887424 2.875558 2.899069 2.972368 2.934739 3.100714 3.332747 2.998945 3.318014 2.767194 2.796323 2.561331 2.750952 2.931458 2.722039 2.824071 2.893545 2.773178 2.752753 2.999745 3.687396 3.051525 3.044175 3.074558 3.823797 3.866877 3.968978 4.153695 16.519205 16.519215 16.515429 16.515178 16.579774 16.581372 34.859933 34.861973 57.410683 57.408991 57.412737 57.411818 57.407831 57.408862 57.407500 57.407338 57.402518 57.404281 57.394718 57.399683 57.398661 57.395964 57.397777 57.392203 57.387732 57.382815 57.381439 80.070623 80.070903 80.067489 80.068841 80.069713 561.918643 561.924841 1.916806414555D+03 PT7682.200S 2018-03-17T08:03:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl N N N N N 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 -0.005396 -0.009307 -0.494403 0.036615 -0.007839 -0.009046 -0.616664 0.378439 -0.061754 -0.228590 0.114524 -0.465143 0.461740 0.364160 0.114059 -0.498693 -0.424507 -0.371730 -0.372526 -0.367103 -0.180318 -0.203458 -0.221870 -0.210477 -0.170281 -0.145675 0.335174 0.266733 0.259275 0.257450 0.286603 0.251705 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 0.74383 1.22402 0.97457 1.01040 1.08773 0.92820 1.78227 1.80254 1.80274 0.22889 0.22748 0.22771 0.66281 0.91896 0.91888 0.57427 0.96350 0.97819 0.74383 1.22402 0.97462 1.01033 1.08829 0.92839 1.78223 1.80301 1.80229 0.22887 0.22724 0.22791 0.66247 0.92712 0.91135 0.57147 0.96145 0.97841 1.15903 0.83121 0.81357 0.76374 0.97152 0.99854 1.17330 0.10715 0.19422 0.46464 1.15975 0.83020 0.88579 0.78221 1.03008 1.05673 0.83312 0.06919 0.07525 0.27423 1.15971 0.83032 0.87978 0.76755 1.04936 1.05558 0.83006 0.06703 0.11740 0.29298 1.15968 0.83038 0.88013 0.74652 0.99517 1.03314 0.92262 0.00913 0.13433 0.30047 1.15907 0.83131 0.81864 0.75645 0.99336 0.96006 1.19748 0.17646 0.20189 0.53960 1.17438 0.81394 0.76771 0.30068 0.89862 0.89924 0.78013 -0.07479 -0.12497 0.17817 1.17423 0.81388 0.75336 0.43801 0.91800 0.86905 0.83254 -0.05184 0.08820 0.23730 1.17435 0.81400 0.77348 0.33768 0.88704 0.89678 0.78941 0.09608 0.21157 0.21203 1.17441 0.81392 0.77009 0.40019 0.93153 0.87523 0.76017 -0.09750 0.01388 0.22191 1.17420 0.81412 0.73623 0.55769 0.92343 0.88998 0.85525 0.14203 0.06843 0.28902 1.17438 0.81415 0.76423 0.31168 0.82245 0.90637 0.84725 -0.08278 -0.07789 0.03795 1.17435 0.81381 0.75382 0.47724 0.90004 0.92209 0.78275 -0.09265 -0.28192 0.22348 1.17445 0.81405 0.77799 0.28245 0.90385 0.86439 0.76433 0.08768 0.00628 0.18813 1.17433 0.81410 0.76076 0.51335 0.86540 0.95912 0.78140 0.17617 0.19877 0.22320 1.17435 0.81410 0.74950 0.55399 0.91773 0.88110 0.82472 0.14016 0.15592 0.21805 1.17433 0.81410 0.75051 0.53442 0.90954 0.89451 0.82575 0.04583 0.19676 0.20758 1.17437 0.81400 0.75195 0.56176 0.92350 0.93274 0.75681 0.06498 0.10505 0.24353 1.17439 0.81397 0.75641 0.56367 0.91574 0.96089 0.72955 0.03121 0.18908 0.21429 1.17439 0.81410 0.75509 0.51445 0.90958 0.88939 0.81555 -0.01135 0.14670 0.17418 1.17438 0.81408 0.75323 0.52979 0.92199 0.87172 0.82144 0.05333 0.08388 0.18261 1.17437 0.81406 0.75170 0.52733 0.91259 0.93403 0.77324 -0.00111 0.11220 0.23186 1.17438 0.81406 0.75226 0.53415 0.93297 0.91781 0.76756 0.05302 0.03667 0.23364 1.17448 0.81403 0.74788 0.64845 0.75108 0.91149 0.87676 -0.04095 0.06548 0.17507 1.17453 0.81396 0.75386 0.64010 0.75267 0.95532 0.81748 -0.04199 -0.01300 0.24987 0.47628 0.17864 0.51363 0.24836 0.51841 0.24236 0.51346 0.24164 0.51537 0.23465 0.51760 0.25947 0.50731 0.19257 0.51124 0.23181 0.51160 0.23390 0.51159 0.23281 0.51125 0.23103 0.48603 0.17874 0.49418 0.19039 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 Cl Cl N N N N N 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 -0.057007 -0.053288 -0.476916 0.003440 -0.049759 -0.011568 -0.634315 0.386887 -0.072748 -0.192420 0.136167 -0.450375 0.482206 0.326978 0.136389 -0.466592 -0.429630 -0.353338 -0.328700 -0.349206 -0.182085 -0.206460 -0.230254 -0.216520 -0.123768 -0.102802 0.345078 0.238008 0.239235 0.244895 0.249980 0.222930 0.300118 0.256948 0.254501 0.255604 0.257725 0.335236 0.315430 0.00000 1.11939464e+00 2.43416728e-01 -1.21702155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8452 0.6187 -0.3093 2.9281 -194.5213 -138.2893 -168.2233 15.5784 0.8779 5.7011 -27.5100 28.7220 -1.2120 15.5784 0.8779 5.7011 -34.6865 119.8653 8.6564 27.6737 101.6895 8.2209 6.6115 14.4964 -5.0476 27.2231 -27700.7025 -2074.9222 -278.2418 210.6075 -53.6426 336.5092 -37.2515 -90.4551 -102.6150 -4168.1426 -4193.1182 -529.4699 117.9200 -69.8041 9.5034 0 -1924.2353998 6.983E-9 1.408E-5 -20.4530152,21.3541268,-0.9011116,11.5821607,0.6527133,4.2386411 C01 [X(C19H13Cl2N5)] 1.1193946 0.2434167 -0.1217022 @ -0.000008477 0.000008914 0.000003510 0.000009691 -0.000004226 0.000001866 0.000014136 0.000016468 0.000029311 -0.000020261 -0.000005585 -0.000006865 0.000009706 -0.000006974 0.000007215 0.000000751 -0.000001391 0.000011635 0.000002760 -0.000003621 -0.000029708 0.000003720 -0.000039297 -0.000020656 -0.000007544 0.000018820 -0.000003002 0.000006261 -0.000000958 -0.000006737 0.000010557 0.000017603 0.000012446 0.000009051 0.000022328 0.000009351 -0.000017936 0.000005344 -0.000027223 0.000014773 -0.000003197 -0.000002261 -0.000020112 -0.000007628 -0.000016668 -0.000006609 -0.000017147 -0.000009589 0.000013658 0.000002110 0.000004086 0.000012276 0.000000644 0.000010440 -0.000017085 -0.000017337 0.000002747 -0.000000708 -0.000004599 -0.000003130 -0.000031324 0.000010800 0.000007049 -0.000034809 0.000010093 -0.000006055 0.000037321 0.000009471 0.000001840 0.000036592 -0.000001874 -0.000000067 0.000053336 -0.000004686 0.000002913 -0.000052709 -0.000014747 0.000001868 -0.000009463 0.000001378 0.000007361 0.000002301 0.000001066 -0.000007510 -0.000005874 -0.000000062 0.000009443 0.000002858 -0.000001395 0.000001173 0.000001950 0.000007418 -0.000000059 0.000005595 -0.000004531 0.000003025 -0.000008622 0.000000607 -0.000001356 0.000005252 -0.000002958 0.000001135 0.000004097 0.000010406 0.000004654 -0.000000980 -0.000012293 0.000006632 -0.000007918 0.000000142 -0.000003029 -0.000011490 0.000004812 -0.000005057 0.000005277 0.000006083 0.000009272 369.14279999999974 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000270230 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H13Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.14279999999974 0 1 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20889.inp" -scrdir="/scratch/" chk=000270230-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 000270230 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 35 35 14 14 14 14 14 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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| 0.000072 0.000022 0.053808 0.015353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2195.6532849548 302 700 302 98 98 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 39 39 39 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 0 369.14279999999974 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.991380 0.000000 6.058978 11.015396 0.000000 10.821669 6.830529 4.828518 0.000000 8.644370 8.361257 2.682712 2.847616 0.000000 9.698469 9.042324 4.285388 2.360416 3.722111 0.000000 9.079838 11.271348 4.941031 4.678542 5.511952 2.318297 0.000000 7.085776 10.329653 1.385292 3.765172 2.430001 2.908019 3.705447 0.000000 8.403365 8.873755 2.389647 2.439078 1.371399 2.472355 4.141393 1.456964 0.000000 9.589376 8.202689 3.723968 1.381231 2.463694 1.371810 3.565509 2.508424 1.445407 0.000000 10.991616 6.134170 4.946771 1.361250 2.436627 3.599919 5.892440 4.197341 2.740553 2.358266 0.000000 7.235434 10.997508 2.509975 4.189487 3.683180 2.491265 2.437967 1.401420 2.437946 2.808293 4.980598 0.000000 4.648846 12.410070 1.411987 6.202317 4.058329 5.392162 5.548492 2.545798 3.768501 5.030647 6.355218 3.188349 0.000000 12.427821 4.645144 6.402571 2.429584 3.803747 4.788716 7.106164 5.686784 4.230100 3.704636 1.489619 6.429132 7.807204 0.000000 8.622951 10.365310 3.778350 3.585672 4.131730 1.362005 1.380868 2.449323 2.760829 2.325148 4.683315 1.443115 4.614987 5.996954 0.000000 9.962070 7.036342 4.031597 2.436849 1.348910 4.132895 6.236736 3.655970 2.326321 2.761237 1.440400 4.764022 5.401845 2.566698 4.896084 0.000000 4.107815 13.027798 2.427091 7.187709 4.729633 6.628655 6.875004 3.742060 4.768472 6.127108 7.139942 4.515141 1.424009 8.526443 5.925426 6.006129 0.000000 4.113226 13.324544 2.496764 6.864036 5.101633 5.642068 5.273575 3.149897 4.535639 5.584534 7.222969 3.233301 1.422335 8.697164 4.625921 6.435328 2.449230 0.000000 12.943476 4.104049 7.057115 3.748404 4.375617 6.096568 8.409994 6.572763 5.141933 4.908077 2.554231 7.493144 8.422004 1.421949 7.232083 3.027909 8.963343 9.428311 0.000000 13.442651 4.103858 7.391694 2.793647 4.944279 4.940059 7.177856 6.485000 5.068899 4.173665 2.508381 6.981354 8.798266 1.422734 6.268401 3.839481 9.630380 9.569977 2.444505 0.000000 2.798162 14.421466 3.729323 8.544009 6.123646 7.821444 7.778146 4.976658 6.110302 7.433426 8.534156 5.541660 2.465047 9.924874 6.981584 7.400747 1.408243 2.833513 10.346909 11.024184 0.000000 2.797148 14.693418 3.773292 8.273710 6.416763 7.002093 6.400260 4.545586 5.929888 6.991900 8.605299 4.552875 2.459442 10.074137 5.913967 7.755362 2.822550 1.411148 10.755545 10.973023 2.454074 0.000000 14.344833 2.792209 8.467317 4.893949 5.785692 7.251014 9.567390 7.955728 6.513612 6.154661 3.845023 8.823354 9.832514 2.465932 8.458886 4.437733 10.357484 10.832266 1.410702 2.828184 11.737554 12.162182 0.000000 14.797578 2.795983 8.747910 4.200817 6.228021 6.300732 8.494649 7.880709 6.453692 5.580482 3.813062 8.387777 10.156668 2.465811 7.643256 5.028948 10.941627 10.954370 2.829948 1.407978 12.340602 12.353940 2.461594 0.000000 1.823573 15.188398 4.235578 9.006327 6.834543 7.965003 7.554572 5.283161 6.583110 7.789155 9.170976 5.538374 2.825297 10.611721 6.958486 8.160374 2.427769 2.434703 11.156112 11.620201 1.409044 1.407062 12.561610 12.976070 0.000000 15.195105 1.822663 9.201726 5.051376 6.558634 7.316115 9.583845 8.507534 7.051403 6.412414 4.311571 9.195512 10.599804 2.822482 8.616265 5.246712 11.248073 11.507135 2.426377 2.424672 12.644741 12.878722 1.408170 1.409707 13.387228 0.000000 6.565898 10.445868 1.032398 4.705226 2.117234 4.678185 5.704583 2.004249 2.389866 3.832594 4.539227 3.338169 2.102301 5.919738 4.439541 3.410062 2.617582 3.368838 6.403048 7.041284 4.006926 4.534052 7.808707 8.341617 4.772069 8.655255 0.000000 6.495395 12.088105 2.846156 5.277054 4.602233 3.447528 2.663258 2.185263 3.452426 3.896015 6.060158 1.091571 3.020836 7.515486 2.192405 5.765116 4.331504 2.677149 8.558756 8.066775 5.131463 3.830524 9.899717 9.472313 4.908762 10.285874 3.825281 0.000000 10.302722 6.844161 4.618199 3.430529 2.078703 5.224901 7.309600 4.507591 3.302803 3.853400 2.220953 5.718908 5.900581 2.834194 5.957666 1.092409 6.289061 7.041605 2.746404 4.239232 7.655931 8.288496 4.099429 5.224313 8.543296 5.145641 3.814549 6.671442 0.000000 4.966085 12.498079 2.638790 7.034838 4.404999 6.803539 7.349703 3.966591 4.716243 6.121240 6.809782 4.956023 2.184142 8.117172 6.283049 5.574487 1.096049 3.443684 8.425908 9.293643 2.168042 3.918572 9.792136 10.551082 3.420478 10.753323 2.418556 4.964642 5.708637 0.000000 4.957495 13.054000 2.769191 6.459199 5.102045 5.016166 4.461988 2.944835 4.312632 5.145963 6.980483 2.681539 2.191068 8.447680 3.935186 6.380174 3.446473 1.092300 9.292579 9.201524 3.924038 2.160870 10.674311 10.592313 3.416715 11.242553 3.728737 2.079835 7.106166 4.357713 0.000000 12.352362 4.945042 6.644674 4.144600 4.010810 6.391425 8.658916 6.369735 5.015952 5.094767 2.806524 7.443332 7.950606 2.196110 7.394174 2.719572 8.358100 9.037098 1.094364 3.447799 9.714363 10.308286 2.152856 3.923966 10.598884 3.407884 5.879808 8.467356 2.077499 7.752310 9.008960 0.000000 13.212305 4.978359 7.206050 2.390825 4.996846 4.196165 6.331759 6.147657 4.821049 3.687618 2.675316 6.437483 8.588843 2.162264 5.554434 4.111487 9.533352 9.241482 3.425989 1.093857 10.905808 10.652251 3.921776 2.182611 11.396511 3.426681 7.005113 7.500027 4.742764 9.299246 8.784246 4.342825 0.000000 2.930457 14.971411 4.603298 9.346090 6.802312 8.765938 8.800099 5.901125 6.938684 8.300119 9.228738 6.545972 3.456679 10.569003 7.976584 8.017671 2.177338 3.927131 10.883566 11.724988 1.093628 3.443893 12.249528 13.005779 2.178542 13.224804 4.711592 6.167775 8.152218 2.500978 5.017453 10.180743 11.672958 0.000000 2.926281 15.432144 4.667711 8.907529 7.265048 7.444232 6.555022 5.252738 6.657916 7.593806 9.345806 5.024228 3.450750 10.816530 6.271871 8.590342 3.916274 2.176849 11.562730 11.641138 3.442981 1.093857 12.961103 13.029245 2.174908 13.618579 5.492539 4.180131 9.180951 5.012308 2.487237 11.165084 11.253307 4.344247 0.000000 14.833268 2.920591 9.095615 5.876354 6.430956 8.235827 10.553915 8.713188 7.299734 7.081852 4.733775 9.670498 10.420903 3.458879 9.402590 5.096731 10.834591 11.478926 2.182447 3.921743 12.188842 12.769261 1.093599 3.449508 13.081229 2.177181 8.355735 10.731551 4.552605 10.200675 11.389045 2.482699 5.015363 12.627425 13.603196 0.000000 15.599606 2.926394 9.553582 4.837575 7.123809 6.714952 8.784776 8.592437 7.205597 6.185299 4.688278 8.960301 10.956769 3.459011 8.075940 5.988826 11.805563 11.682503 3.923583 2.180598 13.199401 13.091067 3.449356 1.093669 13.777821 2.178653 9.221014 10.027605 6.265279 11.459806 11.253881 5.017505 2.530641 13.899402 13.718521 4.347813 0.000000 10.095212 10.986039 5.809250 4.706864 6.034708 2.457191 1.018320 4.505604 4.688244 3.823092 6.015954 3.349246 6.511954 7.080079 2.059873 6.579329 7.834702 6.276208 8.446803 6.948859 8.775230 7.411302 9.505277 8.191187 8.571304 9.372493 6.498014 3.675523 7.669652 8.258202 5.445114 8.819499 6.009697 9.790486 7.542925 10.534384 8.361148 0.000000 8.551144 12.268387 5.117353 5.611823 6.128871 3.263528 1.015689 4.050641 4.772040 4.418538 6.772688 2.660897 5.470139 8.040420 2.106215 6.985677 6.776750 4.979846 9.312725 8.169636 7.523630 5.948480 10.505531 9.497465 7.146549 10.567068 5.992721 2.452199 8.033434 7.369724 4.151699 9.499696 7.339795 8.555568 5.979139 11.472952 9.799198 1.763326 0.000000 C19H13Cl2N5 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 0 369.14279999999974 AuxInfo=1/0/N:19,20,23,24,21,22,17,18,12,16,14,26,25,13,8,11,15,9,10,2,1,7,5,3,4,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,26.2/rA:39ClClNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s4s6s9;s4;s8;s3;s11;s6s7s12;s5s11;s13;s13;s14;s14;s17;s18;s19;s20;s1s21s22;s2s23s24;s3;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4878261 0.0509865 0.0463838 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= 92389 LenC2= 13489 LenP2D= 41730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.07D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 263 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1923.90546345356 -1923.95736025841 -0.051896804855 -1924.13992234685 -0.182562088437 -1921.34923662454 2.790685722302 -1923.80817993576 -2.458943311220 -1924.18655958987 -0.378379654107 -1924.23126720939 -0.044707619515 -1924.23439356673 -0.003126357347 -1924.23530512054 -0.000911553811 -1924.23533075441 -0.000025633870 -1924.23533726725 -0.000006512838 -1924.23539930192 -0.000062034666 -1924.23541286132 -0.000013559404 -1924.23541095290 0.000001908427 -1924.23541314622 -0.000002193325 -1924.23541320558 -0.000000059357 -1924.23541320701 -0.000000001428 -1924.23541320724 -0.000000000236 -1924.23541320723 0.000000000012 -1924.23541320724 -0.000000000010 -1924.23541321 20 1.916806290663e+03 -8.912611306007e+03 2.875916317182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 402653184 MDV= 402464975 LenX= 402464975 LenY= 402373330 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652488 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= 630000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.61D+03 1.89D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.47D+02 2.77D+00. 117 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.51D+00 1.47D-01. 117 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.72D-03 4.80D-03. 106 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.82D-07 3.86D-05. 28 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 7.51D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.33D-14 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 605 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 591.576 19.939 289.927 1.344 10.379 104.930 966.099 62.923 685.740 5.486 33.286 169.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5589.800S 2018-03-17T08:27:19.000+01:00 -100.70817 -100.70665 -14.04852 -14.03216 -14.02762 -14.01033 -13.98981 -9.99793 -9.98226 -9.98106 -9.97475 -9.97445 -9.97359 -9.96748 -9.95910 -9.95305 -9.93343 -9.93340 -9.93294 -9.93055 -9.93003 -9.92818 -9.92765 -9.92476 -9.92410 -9.91715 -9.18717 -9.18567 -7.01294 -7.01137 -6.99916 -6.99889 -6.99782 -6.99732 -0.92574 -0.89570 -0.88953 -0.84785 -0.82274 -0.81634 -0.81219 -0.77165 -0.76875 -0.73459 -0.71657 -0.70412 -0.69614 -0.68267 -0.66996 -0.62083 -0.61702 -0.59392 -0.57708 -0.57144 -0.55241 -0.54920 -0.52701 -0.52188 -0.50415 -0.48590 -0.48239 -0.47007 -0.44899 -0.44146 -0.43683 -0.42786 -0.41942 -0.41769 -0.41574 -0.41242 -0.40873 -0.40147 -0.39322 -0.39068 -0.37630 -0.36634 -0.36408 -0.35431 -0.34837 -0.34629 -0.33625 -0.33353 -0.32252 -0.31607 -0.30126 -0.29220 -0.27441 -0.27203 -0.27113 -0.26427 -0.25191 -0.24510 -0.24431 -0.22933 -0.21989 -0.20525 -0.20007 -0.19307 -0.11124 -0.07875 -0.06298 -0.05967 -0.05155 -0.03116 -0.02055 -0.01834 -0.01687 0.02769 0.04758 0.06454 0.07920 0.08316 0.08594 0.09346 0.09916 0.10779 0.11820 0.12125 0.12631 0.13594 0.13873 0.14274 0.14809 0.15450 0.15497 0.16237 0.17058 0.17843 0.18776 0.18978 0.19936 0.20686 0.21053 0.21600 0.22847 0.23706 0.23831 0.24081 0.24804 0.25167 0.25998 0.26483 0.26626 0.28325 0.28403 0.28589 0.28901 0.29526 0.30089 0.30574 0.31361 0.31564 0.31949 0.32319 0.32844 0.33314 0.33755 0.33977 0.34435 0.34709 0.35119 0.35304 0.36035 0.36218 0.36670 0.36999 0.37304 0.37987 0.38374 0.38899 0.39393 0.39680 0.40031 0.40546 0.41029 0.41134 0.41634 0.41705 0.42024 0.42768 0.43396 0.43649 0.44396 0.45399 0.46124 0.46379 0.47397 0.48211 0.48552 0.49933 0.50722 0.51430 0.52305 0.53016 0.54823 0.55625 0.56491 0.56992 0.57054 0.58808 0.59095 0.60595 0.60838 0.61578 0.62723 0.63182 0.63294 0.65009 0.66979 0.67523 0.68169 0.68588 0.68744 0.69222 0.69664 0.71292 0.72221 0.72597 0.73868 0.74607 0.77203 0.77663 0.78415 0.79041 0.80166 0.82920 0.85018 0.86452 0.88088 0.89043 0.90331 0.92112 0.93160 0.94010 0.94215 0.95383 0.95702 0.97181 0.98138 1.00128 1.01387 1.02539 1.03448 1.03990 1.04974 1.06902 1.09339 1.10552 1.11591 1.13625 1.16107 1.16452 1.18648 1.22021 1.22762 1.23884 1.26802 1.29125 1.32025 1.33447 1.35483 1.38812 1.43455 1.45866 1.48509 1.50848 1.53607 1.58841 5.86997 5.87115 5.90062 5.90367 5.90470 5.90614 8.80121 8.80761 22.24468 22.28459 22.35887 22.46793 22.49981 22.52214 22.54873 22.55776 22.56798 22.59538 22.60537 22.60979 22.65990 22.66861 22.69332 22.69814 22.73338 22.75310 22.76948 31.46824 31.51546 31.54338 31.55474 31.58563 217.70280 217.70957 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 Cl Cl N N N N N 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 -0.057023 -0.053279 -0.476943 0.003535 -0.049659 -0.011474 -0.634299 0.386929 -0.072758 -0.192566 0.136114 -0.450314 0.482255 0.326975 0.136259 -0.466680 -0.429646 -0.353378 -0.328736 -0.349193 -0.182080 -0.206500 -0.230276 -0.216497 -0.123736 -0.102805 0.345073 0.237997 0.239282 0.244908 0.249985 0.222955 0.300110 0.256944 0.254526 0.255612 0.257719 0.335236 0.315430 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 N N N N N C C C C C C C C C C C C C C C C C C C -0.057023 -0.053279 -0.131870 0.003535 -0.049659 -0.011474 0.016367 0.386929 -0.072758 -0.192566 0.136114 -0.212317 0.482255 0.326975 0.136259 -0.227398 -0.184738 -0.103393 -0.105781 -0.049083 0.074864 0.048026 0.025335 0.041223 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