Gaussian 09 GINC-KIMIK2081 CBGUSER 000014984 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 394.3176999999998 0 1 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,9,6,3,5,7,8,4,1,2/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:46SSO1OO1O1O1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;s2;s1s9;s1;s9s13;s10s12;s3s9s15;s13;s13;s4s5s14;s6s10;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s21;s21;s11;s11;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15314.inp" -scrdir="/scratch/" chk=000014984.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014984 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 32 32 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 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 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 R48 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 4 7 8 11 16 19 19 20 12 14 16 15 20 37 40 41 15 28 14 17 18 19 29 16 30 31 32 33 34 35 36 21 22 38 39 23 24 25 42 26 43 27 44 27 45 46 1.8301 1.8626 1.6337 1.4513 1.4514 1.7135 1.2102 1.361 1.2229 1.2284 1.4658 1.4488 1.3649 1.4659 1.3963 1.0172 1.0281 1.0282 1.535 1.0944 1.5439 1.5348 1.5298 1.4956 1.0983 1.5418 1.0958 1.0967 1.0958 1.0958 1.0965 1.0952 1.0962 1.5161 1.5059 1.0977 1.0967 1.3878 1.3878 1.3948 1.0864 1.3949 1.0864 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 12 4 4 4 7 7 8 2 12 12 14 15 15 20 2 2 40 1 1 1 9 9 15 1 1 1 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 3 3 9 13 13 13 31 31 32 13 13 13 34 34 35 4 4 5 6 6 10 20 20 20 22 22 38 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 7 8 11 8 11 11 19 14 16 16 20 37 37 40 41 41 9 15 28 15 28 28 14 17 18 17 18 18 13 19 29 19 29 29 12 16 30 16 30 30 9 15 15 31 32 33 32 33 33 34 35 36 35 36 36 5 14 14 10 21 21 22 38 39 38 39 39 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 91.184 108.0251 108.0351 103.1744 120.5163 107.8703 107.8804 124.3065 119.0408 95.4879 125.2011 122.9588 119.0122 118.0272 116.6187 116.603 112.3902 103.245 116.7563 115.2694 87.5915 112.2205 117.0451 103.664 107.9119 108.9782 114.5177 111.3725 110.0401 107.4851 107.1477 107.1094 115.3153 111.6604 107.7393 114.1665 113.7262 111.7474 85.8916 116.4009 112.62 132.7497 135.8165 91.0276 111.4136 112.2586 111.2178 107.7958 106.6005 107.2765 111.4798 111.1962 111.8306 107.0497 107.7267 107.3172 125.6606 109.8968 124.4418 124.1847 123.6814 112.1338 113.324 107.224 111.3957 110.0762 109.3807 105.0969 119.4803 119.4973 121.0224 119.4889 121.0968 119.4142 119.4848 121.0517 119.4634 120.0058 119.9997 119.9945 120.0028 120.0051 119.9921 119.9953 120.0033 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 13 13 13 12 12 12 7 8 11 4 4 7 7 8 8 2 2 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 37 37 37 15 15 37 37 1 1 1 9 9 9 28 28 28 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 9 9 13 13 29 29 10 10 12 12 30 30 6 6 6 10 10 10 20 20 38 38 39 39 21 21 24 24 21 21 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 13 13 13 4 4 4 11 11 11 11 11 11 19 19 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 15 28 14 17 18 19 19 19 40 41 40 41 40 41 5 14 1 15 28 1 15 28 13 19 29 13 19 29 3 15 3 15 12 16 30 12 16 30 6 21 6 21 10 16 30 10 16 30 10 16 30 9 19 29 9 19 29 9 19 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 5 4 5 4 5 3 9 3 9 3 9 22 38 39 22 38 39 23 24 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 46 -31.3922 -125.4248 91.3408 36.3746 -85.4549 155.0736 -65.9534 65.9237 179.9929 -68.5196 68.1594 177.3145 -46.0064 45.6615 -177.6595 -0.2949 -179.9977 19.0529 135.9897 -105.6887 -116.6499 0.2869 118.6085 7.9728 132.47 -112.1511 129.679 -105.8238 9.5551 173.0758 -0.2855 41.4257 -131.9355 74.2706 170.669 -60.4543 -106.2255 -9.8271 119.0496 -0.002 -179.8977 -179.5105 0.5938 -142.4259 103.3741 -9.8827 113.9465 -0.2535 -113.5102 0.149 -114.051 132.6922 -30.4725 -149.8766 86.7206 86.8347 -32.5694 -155.9722 -147.5075 93.0884 -30.3144 -57.5368 63.476 -176.3169 -172.3894 -51.3766 68.8305 61.2598 -177.7275 -57.5203 60.7993 -179.824 -59.8721 174.555 -66.0683 53.8836 -57.3413 62.0353 -178.0127 175.7478 -3.9594 -64.6622 115.6306 60.7895 -118.9177 72.6377 -114.3587 -172.7315 0.272 -55.7942 117.2094 59.9997 -61.6708 -176.1478 -120.1041 118.2255 3.7485 -89.9815 89.9999 30.078 -149.9406 145.0721 -34.9464 179.9872 0.0985 0.0061 -179.8827 -179.978 -0.112 0.0032 179.8691 -0.0074 -179.9646 179.8832 -0.074 -0.0111 179.962 -179.8792 0.094 -0.0005 -179.9755 179.9567 -0.0183 0.0098 179.9848 -179.9633 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 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= 21736 NPrTT= 109433 LenC2= 16157 LenP2D= 48409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.02D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00288 0.00322 0.00365 0.00426 0.00525 0.00676 0.00801 0.01110 0.01188 0.01435 0.01604 0.01706 0.01970 0.02092 0.02154 0.02157 0.02158 0.02159 0.02172 0.02178 0.02217 0.02232 0.02243 0.02317 0.03538 0.03674 0.03899 0.04142 0.04267 0.04683 0.05004 0.05245 0.05421 0.05453 0.05501 0.05648 0.05703 0.05929 0.06432 0.06660 0.06901 0.07551 0.07891 0.08293 0.09538 0.09865 0.10384 0.11146 0.11716 0.13146 0.13303 0.13826 0.15309 0.15585 0.15899 0.15943 0.15974 0.15980 0.15999 0.16001 0.16002 0.16005 0.16014 0.16025 0.16048 0.16144 0.16192 0.16747 0.17601 0.19541 0.19818 0.20740 0.21672 0.21976 0.22129 0.22200 0.22790 0.22853 0.23541 0.23975 0.24838 0.24883 0.25077 0.25217 0.25327 0.26007 0.26387 0.28040 0.28744 0.29496 0.29716 0.30897 0.31157 0.31948 0.32625 0.33781 0.33966 0.34018 0.34073 0.34093 0.34119 0.34147 0.34185 0.34224 0.34331 0.34430 0.34749 0.35246 0.35267 0.35269 0.35304 0.35461 0.37052 0.38181 0.42358 0.42827 0.42899 0.43068 0.44276 0.44806 0.46404 0.46546 0.46779 0.47000 0.47831 0.48888 0.68100 0.91207 0.92431 0.95327 0.99610 RFO step: Lambda=-3.59908597D-08. 1 2 0.00135371 0.00000088 0.00000047 0.00000013 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 R48 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 A81 A82 A83 A84 A85 A86 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.58999 3.68837 3.79808 3.03448 3.03002 3.30287 2.34603 2.62407 2.34920 2.39175 2.80569 2.74833 2.68513 2.72987 2.63613 1.93124 1.93506 1.93434 2.98441 2.07687 3.02379 2.91861 2.90757 2.93899 2.08738 2.97103 2.08605 2.08343 2.08466 2.09242 2.08639 2.09051 2.08571 2.89887 2.89300 2.08705 2.08932 2.68156 2.67730 2.66775 2.07168 2.67280 2.07409 2.67420 2.07075 2.67011 2.07076 2.07048 1.55800 1.85754 1.92238 1.67344 2.19284 1.87698 1.86994 2.03259 2.09326 1.65552 2.27767 2.11948 2.07884 2.07973 2.01414 2.01911 2.09022 1.80394 2.04404 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1.91246 1.88559 2.08207 2.05489 1.88905 1.49306 1.95611 1.96556 2.30129 2.39304 1.58833 1.90935 1.95511 1.93922 1.88766 1.88532 1.88515 1.93317 1.91152 1.94641 1.88401 1.89151 1.89575 2.19438 1.89079 2.19755 2.12605 2.14575 2.01112 1.95212 1.85422 1.93320 1.92298 1.91850 1.88058 2.09934 2.10600 2.07784 2.10068 2.08283 2.09963 2.10479 2.09010 2.08826 2.10007 2.08937 2.09375 2.09559 2.09128 2.09631 2.08740 2.09824 2.09755 -0.58900 -2.24960 1.60732 0.56389 -1.54332 2.62369 -1.26842 1.15832 3.09033 -1.33075 1.23593 3.04441 -0.67209 0.64500 -3.07151 -0.06370 3.04683 0.50693 2.55799 -1.63250 -1.99316 0.05790 2.15059 -0.07882 2.03809 -2.16035 2.16128 -2.00499 0.07975 3.05246 -0.05815 0.66144 -2.44917 2.02817 -2.48857 -0.23528 -1.22327 0.54317 2.79646 -0.05272 3.06456 -3.08441 0.03287 -2.43199 1.76652 -0.19915 2.03238 -0.05229 -2.01796 -0.04739 -2.13207 2.18545 -0.37967 -2.51199 1.69925 1.66827 -0.46405 -2.53600 -2.41407 1.73680 -0.33516 -1.02519 1.06773 -3.10522 -3.03815 -0.94523 1.16500 1.05505 -3.13521 -1.02498 1.13452 -3.07262 -0.97368 3.12760 -1.07953 1.01941 -0.94162 1.13443 -3.04981 2.72846 -0.44426 -1.45804 1.65242 0.63031 -2.54242 1.12005 -2.05545 -3.05305 0.05463 -1.09683 2.01085 1.54190 -0.55697 -2.59455 -1.57507 2.60924 0.57166 -0.99256 2.15287 1.06565 -2.07211 3.13557 -0.00218 -3.13803 0.01317 -0.00021 -3.13219 3.13596 0.00277 -0.00185 -3.13503 0.00179 -3.13921 3.13368 -0.00732 0.00233 -3.14023 3.13552 -0.00704 -0.00131 3.14129 3.13968 -0.00090 -0.00074 3.13985 -3.14135 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.006696 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.940454e-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 R43 R44 R45 R46 R47 R48 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 4 7 8 11 16 19 19 20 12 14 16 15 20 37 40 41 15 28 14 17 18 19 29 16 30 31 32 33 34 35 36 21 22 38 39 23 24 25 42 26 43 27 44 27 45 46 1.8997 1.9518 2.0099 1.6058 1.6034 1.7478 1.2415 1.3886 1.2431 1.2657 1.4847 1.4544 1.4209 1.4446 1.395 1.022 1.024 1.0236 1.5793 1.099 1.6001 1.5445 1.5386 1.5552 1.1046 1.5722 1.1039 1.1025 1.1032 1.1073 1.1041 1.1062 1.1037 1.534 1.5309 1.1044 1.1056 1.419 1.4168 1.4117 1.0963 1.4144 1.0976 1.4151 1.0958 1.413 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 12 4 4 4 7 7 8 2 12 12 14 15 15 20 2 2 40 1 1 1 9 9 15 1 1 1 14 14 17 9 9 9 13 13 19 10 10 10 12 12 16 3 3 9 13 13 13 31 31 32 13 13 13 34 34 35 4 4 5 6 6 10 20 20 20 22 22 38 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 7 8 11 8 11 11 19 14 16 16 20 37 37 40 41 41 9 15 28 15 28 28 14 17 18 17 18 18 13 19 29 19 29 29 12 16 30 16 30 30 9 15 15 31 32 33 32 33 33 34 35 36 35 36 36 5 14 14 10 21 21 22 38 39 38 39 39 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 89.2667 106.4293 110.144 95.8808 125.6406 107.5428 107.1399 116.4588 119.9347 94.8542 130.5011 121.4373 119.1089 119.1596 115.4016 115.6864 119.7607 103.3584 117.1148 111.4735 88.418 116.4568 117.2864 104.6542 108.0465 108.4343 113.0646 110.5538 111.7144 108.1573 111.5742 109.3366 110.143 109.5684 108.0455 119.2922 117.7385 108.2307 85.5467 112.0819 112.618 131.8541 137.1124 91.0033 109.3991 112.0208 111.1056 108.1568 108.0214 108.0095 110.7603 109.5234 111.5216 107.9455 108.375 108.6192 125.7204 108.3443 125.9089 121.8145 122.9383 115.2317 111.8474 106.2399 110.7688 110.1744 109.9221 107.7488 120.2859 120.661 119.0526 120.358 119.3359 120.3038 120.5962 119.7535 119.6487 120.3263 119.7117 119.962 120.0674 119.8214 120.1111 119.5993 120.2198 120.1809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 13 13 13 12 12 12 7 8 11 4 4 7 7 8 8 2 2 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 37 37 37 15 15 37 37 1 1 1 9 9 9 28 28 28 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 9 9 13 13 29 29 10 10 12 12 30 30 6 6 6 10 10 10 20 20 38 38 39 39 21 21 24 24 21 21 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 13 13 13 4 4 4 11 11 11 11 11 11 19 19 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 15 28 14 17 18 19 19 19 40 41 40 41 40 41 5 14 1 15 28 1 15 28 13 19 29 13 19 29 3 15 3 15 12 16 30 12 16 30 6 21 6 21 10 16 30 10 16 30 10 16 30 9 19 29 9 19 29 9 19 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 5 4 5 4 5 3 9 3 9 3 9 22 38 39 22 38 39 23 24 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 -33.7484 -128.8957 92.0886 32.3235 -88.4131 150.337 -72.6956 66.3517 177.0442 -76.2083 70.7378 174.4769 -38.577 36.999 -176.0549 -3.6414 174.5751 29.0267 146.5474 -93.5506 -114.203 3.3177 123.2197 -4.4864 116.8049 -123.7376 123.8474 -114.8613 4.5961 174.8908 -3.3319 37.9076 -140.3151 116.2712 -142.5179 -13.4167 -70.0112 31.1997 160.3009 -3.0176 175.5911 -176.7321 1.8766 -139.3377 101.2165 -11.4079 116.4494 -2.9964 -115.6209 -2.7106 -122.1563 125.2192 -21.779 -143.9523 97.3255 95.5673 -26.6059 -145.3281 -138.338 99.4888 -19.2334 -58.7454 61.1749 -177.9215 -174.0813 -54.1611 66.7425 60.4464 -179.6334 -58.7298 65.0096 -176.0422 -55.7793 179.2005 -61.8513 58.4116 -53.9522 64.996 -174.7411 156.3016 -25.4861 -83.568 94.6442 36.0827 -145.705 64.1778 -117.7675 -174.9244 3.1304 -62.8358 115.2189 88.1977 -32.0535 -148.8002 -90.3936 149.3553 32.6086 -56.867 123.3542 61.0573 -118.7215 179.6518 -0.127 -179.7928 0.7641 -0.0105 -179.4536 179.6739 0.1531 -0.1075 -179.6284 0.1024 -179.8628 179.5401 -0.4251 0.1341 -179.9229 179.6555 -0.4016 -0.0762 179.9818 179.8889 -0.0531 -0.0414 179.9006 -179.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 394.3176999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,9,6,3,5,7,8,4,1,2/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:46SSO1OO1O1O1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;s2;s1s9;s1;s9s13;s10s12;s3s9s15;s13;s13;s4s5s14;s6s10;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s21;s21;s11;s11;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.306497 0.000000 4.404303 6.015969 0.000000 4.735348 1.633744 4.759111 0.000000 4.716250 3.015771 3.822608 2.299592 0.000000 4.202651 9.498809 5.343751 8.060576 6.891913 0.000000 6.577087 1.451336 6.787891 2.498580 3.230738 9.612141 0.000000 7.095071 1.451374 5.830995 2.498767 3.226472 9.936631 2.520334 0.000000 2.593614 5.016321 2.360094 3.574979 2.642521 4.609188 5.425509 5.377580 0.000000 4.084015 8.028087 3.291413 6.682898 5.244195 2.320796 8.302790 8.198902 3.134130 0.000000 7.015825 1.713486 7.145881 2.623206 4.600397 10.631213 2.562939 2.563130 6.189829 9.303234 0.000000 1.830081 6.195169 3.302388 4.723887 3.839418 3.341812 6.412535 6.722782 1.465760 2.519407 7.290124 0.000000 1.862648 4.519734 4.421532 2.985912 3.505740 5.764242 4.821097 5.440868 2.413891 5.098743 5.175446 2.638091 0.000000 2.685477 3.922121 3.121438 2.339753 2.408522 5.820282 4.483433 4.483524 1.448812 4.549719 4.882106 2.511821 1.543911 0.000000 2.869622 7.080956 2.552958 5.610277 4.585458 2.891932 7.488340 7.351762 2.077390 1.465896 8.198840 1.534990 3.854511 3.343634 0.000000 3.354580 5.913209 1.210183 4.522950 3.496980 4.396160 6.492906 5.999853 1.364924 2.518860 7.075830 2.096220 3.577293 2.498389 1.541768 0.000000 2.753826 4.458605 5.505720 3.270238 3.567160 6.194080 4.280969 5.587760 3.238911 5.722799 5.200107 3.268919 1.534805 2.589583 4.737385 4.575804 0.000000 2.768208 4.653312 5.286186 3.221239 4.549295 6.937714 5.154720 5.657803 3.700635 6.374397 4.784566 3.998910 1.529771 2.538760 5.010118 4.654163 2.510970 0.000000 4.027291 2.650981 3.736855 1.360959 1.222873 6.880215 3.166390 3.166374 2.369298 5.401801 3.948432 3.595047 2.568105 1.495593 4.440967 3.364464 2.924042 3.402556 0.000000 4.565172 9.148080 4.666257 7.787556 6.364474 1.228369 9.294327 9.428665 4.249648 1.396341 10.404323 3.254147 5.870977 5.613815 2.515112 3.837671 6.328625 7.147492 6.519364 0.000000 6.023806 10.106987 5.555748 8.866907 7.179419 2.423468 10.179488 10.270113 5.400013 2.417376 11.482409 4.574968 7.206868 6.824127 3.819110 4.903144 7.539808 8.549348 7.541193 1.516133 0.000000 7.033330 11.461560 6.500638 10.165991 8.565638 3.057379 11.606551 11.590001 6.628131 3.512946 12.788956 5.764191 8.386695 8.035091 4.815260 5.971778 8.832226 9.634202 8.861608 2.524717 1.505870 0.000000 7.620756 12.444829 7.706913 11.120503 9.583508 3.425954 12.506131 12.681503 7.590750 4.576502 13.736402 6.547124 9.108569 8.953692 5.772037 7.070234 9.452329 10.330567 9.837087 3.343049 2.500113 1.387801 0.000000 7.663224 11.843866 6.431561 10.553207 8.978235 4.002214 12.130015 11.828920 7.039561 3.942179 13.156951 6.375750 8.961350 8.437423 5.173852 6.147239 9.579891 10.135001 9.265362 3.343441 2.500334 1.387807 2.416033 0.000000 8.731230 13.707167 8.712068 12.349823 10.863322 4.572246 13.825758 13.910341 8.789362 5.737039 14.967035 7.759116 10.293510 10.138340 6.872695 8.167236 10.718903 11.442948 11.080637 4.571860 3.781888 2.403594 1.394821 2.789757 0.000000 8.768240 13.163965 7.607143 11.841556 10.333308 5.018476 13.486505 13.137772 8.317960 5.244984 14.437052 7.615020 10.163413 9.685393 6.378537 7.382673 10.831513 11.266636 10.576345 4.572105 3.782049 2.403590 2.789697 1.394869 2.415937 0.000000 9.254116 14.039136 8.668234 12.680656 11.201823 5.256416 14.279197 14.120588 9.112579 6.016437 15.293300 8.232073 10.776013 10.469337 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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 0 394.3176999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,9,6,3,5,7,8,4,1,2/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:46SSO1OO1O1O1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;s2;s1s9;s1;s9s13;s10s12;s3s9s15;s13;s13;s4s5s14;s6s10;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s21;s21;s11;s11;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780063 0.000000 4.504970 6.562089 0.000000 4.972565 2.009857 4.889786 0.000000 4.693566 3.113025 4.558148 2.342915 0.000000 4.745349 10.300364 4.928659 8.550207 7.518456 0.000000 6.872382 1.605779 7.551662 2.905800 3.489214 10.701771 0.000000 7.649474 1.603415 6.535695 2.971548 3.394310 10.571245 2.854829 0.000000 2.667718 5.377963 2.431920 3.635504 2.886502 4.936655 5.927653 5.765379 0.000000 4.196818 8.396620 3.369918 6.819121 5.503718 2.325808 8.878556 8.485314 3.239755 0.000000 7.589398 1.747801 7.323344 2.795386 4.647607 11.323764 2.706519 2.697694 6.414675 9.566484 0.000000 1.899742 6.505523 3.377703 4.814199 3.813312 3.951870 6.776136 7.006742 1.484709 2.610247 7.604668 0.000000 1.951802 4.928551 4.551186 3.165236 3.399240 6.374157 5.028951 5.958525 2.475060 5.258024 5.675984 2.706224 0.000000 2.819596 4.289305 3.265694 2.388801 2.496407 6.211083 4.838012 4.971013 1.454353 4.679179 5.151076 2.544510 1.600121 0.000000 2.972880 7.505177 2.621687 5.760578 4.827703 2.820673 8.011252 7.785130 2.137529 1.444585 8.527801 1.579284 3.995238 3.477936 0.000000 3.426950 6.391158 1.241466 4.645961 4.013526 4.241934 7.145104 6.556322 1.420907 2.583182 7.312373 2.140181 3.685026 2.611196 1.572202 0.000000 2.839473 4.700063 5.707536 3.433356 3.203986 7.165860 4.327379 5.833130 3.373004 5.937702 5.679252 3.376233 1.544464 2.623383 4.901580 4.753834 0.000000 2.841855 5.183112 5.307010 3.449157 4.521168 7.350424 5.327265 6.404149 3.699513 6.487233 5.453451 4.047888 1.538620 2.580015 5.113447 4.672637 2.551690 0.000000 4.131615 2.907700 4.116836 1.388599 1.243141 7.399573 3.504538 3.525235 2.489446 5.573034 4.094864 3.616965 2.587108 1.555245 4.617866 3.642796 2.820060 3.472953 0.000000 4.925823 9.760522 4.470184 8.138843 6.859921 1.265660 10.195655 9.879412 4.515235 1.394981 10.903174 3.665656 6.303862 5.913633 2.476870 3.796612 6.987131 7.451626 6.908175 0.000000 6.354468 10.713623 5.493650 9.240045 7.724824 2.463019 11.148439 10.662623 5.704146 2.474587 11.961260 4.942249 7.639120 7.146806 3.835157 4.967136 8.186305 8.869441 7.958131 1.534013 0.000000 7.353582 11.312279 5.584629 9.841818 8.454666 3.293509 11.928054 11.110457 6.396867 3.304138 12.479597 5.909364 8.532752 7.834885 4.568212 5.391837 9.235160 9.676149 8.636048 2.538652 1.530909 0.000000 7.714936 12.047980 5.897829 10.448472 9.310940 3.351541 12.734846 11.908100 6.979913 4.026752 13.078280 6.505386 9.011045 8.360787 5.030065 5.836504 9.881506 9.994862 9.327690 3.091815 2.558992 1.419020 0.000000 8.230572 11.380857 5.900230 10.082832 8.583814 4.599893 12.068000 10.982291 6.875478 4.045660 12.597697 6.605914 9.179779 8.297001 5.335728 5.871945 9.817491 10.377221 8.890278 3.660208 2.561845 1.416767 2.444058 0.000000 8.852448 12.790150 6.476193 11.225852 10.189645 4.671542 13.602915 12.532832 7.916836 5.180228 13.748099 7.629701 10.037905 9.254574 6.098378 6.659112 10.987701 10.951459 10.179776 4.418033 3.858579 2.455897 1.411710 2.820574 0.000000 9.309321 12.167775 6.482695 10.890458 9.533959 5.638341 12.984731 11.660590 7.829258 5.199436 13.295673 7.719861 10.193805 9.201224 6.357213 6.694610 10.934288 11.305564 9.784736 4.837023 3.864443 2.459180 2.825854 1.414383 2.444234 0.000000 9.593595 12.851080 6.754198 11.438425 10.297159 5.671297 13.725213 12.419983 8.309595 5.684216 13.856003 8.181642 10.593548 9.649869 6.694661 7.056130 11.480748 11.575950 10.396851 5.147643 4.374316 2.843417 2.452125 2.449383 1.415123 1.412961 0.000000 2.519032 6.630778 4.198046 5.165015 3.733569 4.251226 6.710609 7.096245 2.205946 2.804728 7.905751 1.099034 3.191479 3.162384 2.300744 2.980996 3.355323 4.666575 3.863530 3.804997 4.867042 6.005740 6.786435 6.631334 7.980256 7.852983 8.460896 0.000000 3.349743 4.452548 3.027871 2.460172 3.280663 6.539579 5.249866 5.098455 2.097410 5.144628 4.978404 3.284827 2.228114 1.104595 3.862300 2.744513 3.488072 2.574639 2.168697 6.330602 7.607904 8.130520 8.508603 8.592391 9.285681 9.366684 9.694285 4.085588 0.000000 2.948717 8.227467 3.068056 6.370657 5.727779 2.361897 8.735569 8.610024 2.894357 2.074408 9.103599 2.241312 4.300467 4.018205 1.103892 2.241724 5.365177 5.180581 5.352577 2.534963 4.041341 4.700934 4.865224 5.672412 5.932220 6.614514 6.730598 3.064857 4.219715 0.000000 2.974813 5.591830 6.556727 4.407791 4.282330 7.436472 5.028143 6.823202 4.231774 6.498023 6.442716 3.940456 2.175320 3.568405 5.469479 5.545484 1.102501 2.794334 3.910982 7.400613 8.630562 9.769562 10.367822 10.457529 11.534696 11.619439 12.121806 3.868047 4.340321 5.785289 0.000000 3.037651 4.935313 5.608272 3.819542 2.836719 6.784211 4.540364 5.846414 3.187338 5.398987 6.175399 3.019961 2.209065 2.851707 4.578215 4.571684 1.103157 3.521404 2.874788 6.462763 7.531603 8.639514 9.409501 9.157569 10.549430 10.329463 10.976747 2.675610 3.894076 5.201524 1.786187 0.000000 3.851472 3.815742 6.166026 2.873521 3.013494 8.157853 3.290157 5.088940 3.960674 6.775867 4.762162 4.272294 2.200677 2.939157 5.744002 5.355399 1.107259 2.808871 2.618842 7.909761 9.068387 10.057280 10.736301 10.540342 11.787895 11.613816 12.201887 4.253031 3.679510 6.267399 1.787979 1.788374 0.000000 3.060599 5.935428 6.262908 4.372024 5.326269 7.714212 5.831480 7.264105 4.541485 7.083404 6.160662 4.596842 2.188741 3.551433 5.739168 5.535030 2.763729 1.104068 4.386744 7.931407 9.369153 10.275022 10.569645 11.064201 11.591594 12.048264 12.296533 5.107476 3.658422 5.705503 2.552319 3.794011 3.086300 0.000000 3.840045 4.366184 5.689678 2.818571 4.362099 8.278457 4.546328 5.687702 4.177301 7.213840 4.441433 4.789388 2.174578 2.821235 5.868835 5.197980 2.833788 1.106249 3.257583 8.279563 9.649205 10.405874 10.773783 11.001639 11.675590 11.890243 12.209960 5.342017 2.701395 6.049338 3.212136 3.836352 2.641930 1.787567 0.000000 2.983569 5.785762 4.914587 3.923429 5.099752 7.069140 6.162368 6.878707 3.772539 6.374748 5.905459 4.184012 2.198067 2.822044 4.940891 4.437470 3.517404 1.103711 3.971687 7.267475 8.732473 9.413134 9.589012 10.155445 10.467946 10.993169 11.141233 5.001009 2.439834 4.834943 3.782408 4.378117 3.846574 1.790369 1.794889 0.000000 4.829733 8.150925 3.427596 6.743058 5.203815 3.228634 8.668825 8.070748 3.383323 1.021966 9.418242 3.036721 5.601952 4.827100 2.137198 2.784900 6.150841 6.914717 5.459514 2.092759 2.594801 3.283657 4.261984 3.669024 5.301102 4.841903 5.550308 3.031785 5.343979 2.981629 6.818631 5.503095 6.885208 7.584895 7.526718 6.880064 0.000000 6.780555 11.572775 6.455606 10.074899 8.550848 2.598015 11.912923 11.599306 6.501128 3.310682 12.829165 5.559388 8.232151 7.913644 4.562973 5.851370 8.718771 9.441547 8.780479 2.126156 1.104420 2.174776 2.872300 3.273170 4.201896 4.488626 4.864157 5.416083 8.409068 4.612879 9.045450 8.060862 9.660506 9.837155 10.286691 9.318027 3.570700 0.000000 6.505322 10.331726 5.637992 9.011645 7.284548 3.303004 10.708390 10.204866 5.629085 2.610997 11.686580 4.921086 7.611259 7.065645 4.044321 5.059425 7.987477 8.951732 7.681975 2.185960 1.105622 2.172457 3.465672 2.636235 4.628000 4.048401 4.864813 4.643374 7.636147 4.510806 8.481393 7.220613 8.810898 9.475299 9.660540 8.933877 2.355062 1.785110 0.000000 7.926315 2.374619 7.126190 3.114060 5.028288 11.415977 3.626820 2.830701 6.563385 9.652641 1.023992 7.860918 6.083164 5.363802 8.619333 7.288115 6.303377 5.819706 4.411486 10.988203 12.032619 12.430108 12.969740 12.501968 13.545111 13.101748 13.612225 8.256596 5.014253 9.168770 7.120079 6.788964 5.481594 6.620273 4.842986 6.098033 9.490438 12.944493 11.798394 0.000000 7.457296 2.377710 7.710731 3.062485 5.066838 11.479310 2.853968 3.621552 6.641264 9.860636 1.023609 7.724047 5.523223 5.274077 8.735311 7.611314 5.490417 5.081459 4.393078 11.156333 12.295275 12.883429 13.437645 13.101971 14.160249 13.846061 14.359776 8.046954 5.092222 9.228133 6.114372 6.132878 4.542170 5.653851 4.003102 5.579512 9.805434 13.112406 12.066847 1.771132 0.000000 7.292164 12.170458 6.014126 10.470371 9.445069 2.742796 12.797236 12.172212 6.929702 4.031897 13.148600 6.310031 8.748737 8.266375 4.863824 5.838702 9.658605 9.654163 9.367866 2.907393 2.752701 2.177104 1.096288 3.435958 2.180964 3.922116 3.446634 6.648356 8.402160 4.483774 10.047990 9.254849 10.572953 10.142879 10.506022 9.213033 4.511433 2.816198 3.819472 13.074709 13.427955 0.000000 8.248705 10.987755 6.035745 9.830547 8.147054 5.026113 11.609330 10.529291 6.759371 4.081567 12.304143 6.509459 9.071955 8.169067 5.428104 5.919200 9.558409 10.362978 8.596730 3.920172 2.766211 2.180656 3.440363 1.097563 3.918115 2.177380 3.441146 6.380130 8.569972 5.949302 10.227663 8.810575 10.233436 11.056599 10.934736 10.251455 3.481694 3.512271 2.376144 12.255834 12.842599 4.344327 0.000000 9.311515 13.454930 6.997026 11.819338 10.943893 5.131269 14.302117 13.246311 8.537686 5.929035 14.317457 8.252463 10.553350 9.818195 6.694667 7.239990 11.592677 11.352918 10.835270 5.113999 4.732001 3.446063 2.174199 3.916362 1.095796 3.438098 2.179965 8.693183 9.760094 6.371788 12.101479 11.231940 12.408682 11.966361 12.101691 10.783363 6.168280 4.961913 5.595523 14.079631 14.694088 2.508012 5.013908 0.000000 10.071317 12.385407 7.007751 11.246904 9.836178 6.635852 13.239967 11.744384 8.391879 5.957376 13.536016 8.398802 10.814653 9.727786 7.108804 7.297375 11.501012 11.953308 10.166666 5.747114 4.738426 3.448847 3.921642 2.177789 3.439453 1.095799 2.179623 8.482774 9.896308 7.470422 12.243129 10.860602 12.111882 12.742167 12.467003 11.675157 5.454229 5.387662 4.727005 13.312643 14.151221 5.017897 2.502277 4.346723 0.000000 10.534344 13.556877 7.449146 12.175335 11.120167 6.684936 14.507173 13.055372 9.176001 6.698273 14.500503 9.142638 11.476880 10.471732 7.639233 7.879224 12.411376 12.404224 11.194597 6.207941 5.469964 3.939066 3.444939 3.443228 2.182611 2.180246 1.095649 9.464963 10.441601 7.651820 13.080089 11.935956 13.099239 13.156384 13.004212 11.921294 6.544964 5.938885 5.940106 14.193756 15.033559 4.352273 4.346462 2.513853 2.513518 0.000000 0.3154183 0.0620377 0.0556315 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= 290 290 290 290 290 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 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= 21736 NPrTT= 109433 LenC2= 16119 LenP2D= 47822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.04D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 299 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2029.92891949051 -2028.96200740989 0.966912080621 -2030.26767936592 -1.305671956026 -2030.66415036963 -0.396471003716 -2030.78824186481 -0.124091495176 -2030.85134512356 -0.063103258751 -2030.85558196474 -0.004236841181 -2030.85665632374 -0.001074359005 -2030.85685957191 -0.000203248170 -2030.85687798035 -0.000018408441 -2030.85690035289 -0.000022372532 -2030.85690214414 -0.000001791253 -2030.85690198147 0.000000162669 -2030.85690417744 -0.000002195971 -2030.85690433424 -0.000000156803 -2030.85690434053 -0.000000006285 -2030.85690434108 -0.000000000548 -2030.85690434115 -0.000000000073 -2030.85690434112 0.000000000025 -2030.85690434 19 2.026040258103e+03 -1.044541813487e+04 3.554031320928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. -7.09481243e-01 1.52007659e+00 9.48990506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 8 7 7 7 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 0.018223164 0.031625542 0.013079525 -0.068482294 0.032933275 0.042406227 -0.008651221 -0.045705227 0.032067403 0.041719445 0.060179874 0.057629956 -0.003349107 -0.016133701 -0.016953705 -0.001231698 0.047598201 0.007346970 -0.010790430 0.049532015 -0.153707434 0.003235973 -0.153037856 0.047795309 -0.025428538 0.005519879 -0.009266048 -0.000173707 0.006675341 0.005893820 -0.013352776 0.024530539 0.024963296 -0.001819045 0.005943879 -0.010957194 -0.017575803 0.011648077 -0.002410235 0.003514744 -0.010979682 -0.002085534 0.037084921 -0.015245637 -0.012830833 0.024356551 0.020870255 -0.004256812 -0.003725933 -0.004668800 -0.005444795 -0.001184584 0.002328849 0.005429228 0.027071025 -0.002954327 -0.008606501 -0.008275378 -0.045996044 0.000621965 0.001502716 -0.006739734 -0.011630337 -0.023425336 0.000301219 -0.012299954 0.008473649 0.011502085 -0.006196525 0.002357978 -0.009728352 0.010587481 0.007714437 0.008716451 -0.003630201 0.002956355 -0.008161825 0.009415460 0.012169276 0.000710507 0.005304170 0.005256362 0.005865410 -0.001150217 -0.005473500 0.002861339 0.007571174 -0.000273252 0.006506182 0.001594583 0.002572171 0.003500323 0.002358884 0.004254607 -0.002087497 -0.003844334 -0.007157393 -0.003302050 -0.001214185 0.001500918 0.004897534 -0.001516559 -0.004919898 -0.003477035 -0.002868502 0.002849430 -0.000842777 0.005182668 -0.002014972 -0.003573040 0.001340077 0.000812453 0.004204109 -0.004604695 -0.003194042 -0.005598503 0.001358306 -0.000013300 -0.006395024 -0.002521144 -0.000599919 -0.002689788 -0.006259125 -0.003739219 0.003081996 -0.003984751 -0.005389261 -0.004501808 0.001030397 0.004405029 0.004500161 -0.002047195 0.002004634 -0.004367584 0.004693252 0.006204766 0.000153248 0.002616665 0.153707434 0.025157535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2030.95994088405 -2030.95996875111 -0.000027867060 -2030.95996410825 0.000004642861 -2030.96032199817 -0.000357889919 -2030.96032279835 -0.000000800181 -2030.96031427380 0.000008524544 -2030.96032490186 -0.000010628057 -2030.96032556554 -0.000000663680 -2030.96032558805 -0.000000022508 -2030.96032558926 -0.000000001211 -2030.96032558939 -0.000000000135 -2030.96032558954 -0.000000000145 -2030.96032558952 0.000000000021 -2030.96032559 13 2.023161775495e+03 -1.027503095722e+04 3.471604791426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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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-0.181807 -0.094812 -0.080796 -0.062917 -0.056618 -0.048959 -0.041786 -0.037073 -0.030858 -0.005776 -0.003930 0.028797 0.044177 0.053580 0.061271 0.076077 0.083231 0.089177 0.089882 0.094123 0.098464 0.103265 0.105495 0.108667 0.120050 0.124166 0.128354 0.129181 0.134589 0.137700 0.141339 0.148429 0.153732 0.158481 0.159767 0.161949 0.171013 0.173776 0.180972 0.184850 0.191494 0.206829 0.212530 0.217966 0.222376 0.230661 0.232791 0.236308 0.246688 0.264659 0.268191 0.273120 0.276560 0.283198 0.284263 0.289592 0.291389 0.303003 0.305141 0.312684 0.315953 0.323985 0.330026 0.331320 0.338820 0.344291 0.351264 0.359703 0.360438 0.366241 0.367271 0.371716 0.374109 0.376824 0.380651 0.391237 0.393767 0.396446 0.400544 0.402931 0.403794 0.407589 0.414286 0.420162 0.429455 0.435067 0.440973 0.446166 0.448694 0.460127 0.469934 0.487713 0.490245 0.494143 0.502941 0.508715 0.511707 0.526405 0.531048 0.533431 0.541788 0.554304 0.559682 0.585198 0.588664 0.598394 0.606310 0.613372 0.622805 0.626146 0.632412 0.644314 0.656510 0.660812 0.663070 0.685504 0.695566 0.695676 0.705661 0.715840 0.725455 0.729832 0.736486 0.737982 0.755118 0.763118 0.776851 0.787457 0.805312 0.818994 0.820871 0.826933 0.829709 0.843128 0.850149 0.867983 0.877427 0.884894 0.894198 0.901863 0.910616 0.920829 0.929595 0.942559 0.948801 0.967939 0.984988 0.986329 0.989333 1.014684 1.033309 1.044814 1.050270 1.064545 1.072746 1.085147 1.095142 1.101830 1.111141 1.126407 1.127815 1.140223 1.148605 1.170345 1.184633 1.215033 1.241854 1.263296 1.290233 1.309527 1.333742 1.369655 1.374567 1.433081 1.465577 1.507848 1.547706 1.641548 1.679696 1.703570 1.716400 4.989388 4.994755 5.040735 5.144893 5.154639 5.244545 7.142854 7.435704 22.286057 22.372136 22.424960 22.462199 22.479692 22.527231 22.542096 22.553887 22.580974 22.626353 22.627552 22.630043 22.641437 22.659054 22.674411 22.772877 31.317961 31.470753 31.497428 41.356928 41.370846 41.484444 41.513706 41.526403 41.540956 191.349363 191.677385 121.098889 121.096099 29.116573 29.117795 29.117961 29.116382 29.116969 29.117545 22.046327 22.044011 22.045091 15.955690 15.956119 15.957549 15.957243 15.957756 15.961447 15.956582 15.956229 15.954863 15.956013 15.955149 15.956031 15.955992 15.956230 15.955672 15.954715 18.409729 18.393063 17.471203 17.476732 17.481769 17.454380 17.458884 17.473615 2.547428 2.602880 2.442805 2.460226 2.871046 2.877929 2.045790 2.169790 2.126379 1.504084 1.489779 1.710129 1.554269 1.792482 1.609322 2.449781 1.939317 1.360917 1.768477 1.834898 1.948810 1.586517 1.427573 1.488463 1.528594 1.502786 2.070276 2.050693 1.418007 1.490558 1.052227 1.614984 2.012940 2.219159 1.771120 1.632812 1.646780 1.342070 1.306042 1.450862 2.027134 1.449695 1.556522 1.475679 1.551415 1.461583 1.424230 1.631567 1.236147 1.594560 1.831007 1.557958 1.536007 1.350406 1.568480 1.029129 2.098204 2.155125 2.242948 1.486359 1.375415 1.917522 2.321332 2.086217 2.466679 2.388854 2.209290 2.084989 1.646212 1.973993 1.275026 1.963591 1.932318 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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 S S O O O O O O N N N 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 0.225377 1.179193 -0.165579 -0.401680 -0.188590 -0.262841 -0.467954 -0.453574 -0.118036 -0.364391 -0.745436 -0.447019 -0.162824 -0.107329 -0.162713 0.099336 -0.654238 -0.687695 0.264640 0.255194 -0.696527 0.481166 -0.375311 -0.430839 -0.214324 -0.217322 -0.241835 0.312758 0.288089 0.312458 0.239785 0.253902 0.230944 0.234650 0.227659 0.242573 0.322388 0.261087 0.215355 0.374069 0.369035 0.264035 0.226981 0.227967 0.227437 0.229978 0.00000 -1.29822037e+00 5.09465467e-01 6.51608304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2997 1.2949 1.6562 3.9126 -148.2988 -186.1777 -166.4370 -31.3388 -26.3904 1.8439 18.6724 -19.2066 0.5342 -31.3388 -26.3904 1.8439 7.7370 -85.9319 -8.0703 82.0887 27.9268 218.6172 21.4891 -29.1356 9.5071 27.3913 -19059.2190 -3324.0092 -1173.8575 -688.0507 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394.3176999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,9,6,3,5,7,8,4,1,2/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:46SSO1OO1O1O1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;s2;s1s9;s1;s9s13;s10s12;s3s9s15;s13;s13;s4s5s14;s6s10;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s21;s21;s11;s11;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000014984 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H19N3O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.3176999999998 0 1 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,9,6,3,5,7,8,4,1,2/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:46SSO1OO1O1O1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;s2;s1s9;s1;s9s13;s10s12;s3s9s15;s13;s13;s4s5s14;s6s10;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s21;s21;s11;s11;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16441.inp" -scrdir="/scratch/" chk=000014984-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 000014984 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 32 32 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 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 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| 0.000353 0.000068 0.103210 0.025443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2749.3040626903 324 748 324 108 108 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 0 394.3176999999998 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13.556878 7.449147 12.175336 11.120167 6.684937 14.507174 13.055373 9.176001 6.698274 14.500503 9.142639 11.476880 10.471733 7.639233 7.879225 12.411377 12.404225 11.194598 6.207942 5.469965 3.939066 3.444940 3.443228 2.182612 2.180247 1.095650 9.464964 10.441602 7.651821 13.080089 11.935956 13.099240 13.156384 13.004212 11.921294 6.544965 5.938887 5.940106 14.193756 15.033560 4.352274 4.346463 2.513854 2.513518 0.000000 C16H19N3O6S2 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 0 394.3176999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,9,6,3,5,7,8,4,1,2/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:46SSO1OO1O1O1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;s2;s1s9;s1;s9s13;s10s12;s3s9s15;s13;s13;s4s5s14;s6s10;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s10;s21;s21;s11;s11;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3154184 0.0620377 0.0556315 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= 21736 NPrTT= 109433 LenC2= 16119 LenP2D= 47822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.04D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 299 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2030.01977007628 -2029.00246182832 1.017308247959 -2030.09328132963 -1.090819501305 -2030.54196097954 -0.448679649910 -2030.68282464472 -0.140863665179 -2030.87221793444 -0.189393289718 -2030.95008235925 -0.077864424810 -2030.95420428176 -0.004121922519 -2030.95914346386 -0.004939182096 -2030.95987875515 -0.000735291287 -2030.96012699222 -0.000248237072 -2030.96015123338 -0.000024241161 -2030.96015427623 -0.000003042845 -2030.96030861538 -0.000154339159 -2030.96030980831 -0.000001192924 -2030.96030598483 0.000003823483 -2030.96031175867 -0.000005773847 -2030.96031243488 -0.000000676211 -2030.96031245673 -0.000000021848 -2030.96031245773 -0.000000000995 -2030.96031245786 -0.000000000135 -2030.96031245784 0.000000000021 -2030.96031245781 0.000000000030 -2030.96031246 23 2.023161890152e+03 -1.027503081691e+04 3.471604551607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 402653184 MDV= 402437135 LenX= 402437135 LenY= 402331718 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= 402652396 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= 610000000 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= 2.33D-14 1.00D-09 XBig12= 1.32D+03 2.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 4.38D+02 4.54D+00. 138 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 2.28D+00 2.74D-01. 138 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.88D-03 7.32D-03. 115 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 4.91D-07 5.71D-05. 17 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 4.13D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 7.31D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 687 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.935 17.419 263.976 15.719 -0.381 201.715 648.715 43.856 581.786 67.451 11.484 449.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7975.800S 2017-04-19T22:39:19.000+02:00 -88.36581 -88.09594 -18.84212 -18.82660 -18.82593 -18.79187 -18.77479 -18.74855 -14.08053 -14.06179 -14.04845 -10.05968 -10.02722 -10.01631 -9.99308 -9.98858 -9.98455 -9.97506 -9.92491 -9.92251 -9.91447 -9.91034 -9.90936 -9.90778 -9.90747 -9.90741 -9.90420 -7.95488 -7.69670 -5.97471 -5.97387 -5.97179 -5.71969 -5.71626 -5.70537 -1.04872 -1.02014 -0.98661 -0.96306 -0.94750 -0.94605 -0.92468 -0.87675 -0.86370 -0.78707 -0.78171 -0.74052 -0.71784 -0.68238 -0.67619 -0.67471 -0.65759 -0.64668 -0.63129 -0.58836 -0.57152 -0.55795 -0.54939 -0.54221 -0.54129 -0.53010 -0.51485 -0.50452 -0.48569 -0.48362 -0.46611 -0.45096 -0.44753 -0.44348 -0.44127 -0.43540 -0.43183 -0.41658 -0.40863 -0.40498 -0.39795 -0.39502 -0.39327 -0.38357 -0.37845 -0.37489 -0.37298 -0.36843 -0.36040 -0.35476 -0.34898 -0.34218 -0.33310 -0.33092 -0.32783 -0.32018 -0.31561 -0.31181 -0.30623 -0.30383 -0.30143 -0.29781 -0.29527 -0.29309 -0.28789 -0.25708 -0.25324 -0.24008 -0.23145 -0.22800 -0.22739 -0.21299 -0.21178 -0.18181 -0.09481 -0.08079 -0.06293 -0.05664 -0.04896 -0.04178 -0.03707 -0.03086 -0.00578 -0.00393 0.02879 0.04416 0.05362 0.06126 0.07607 0.08322 0.08918 0.08988 0.09412 0.09845 0.10326 0.10548 0.10866 0.12005 0.12415 0.12834 0.12918 0.13458 0.13766 0.14134 0.14843 0.15374 0.15848 0.15976 0.16192 0.17101 0.17376 0.18097 0.18483 0.19148 0.20682 0.21254 0.21790 0.22238 0.23066 0.23278 0.23629 0.24668 0.26465 0.26814 0.27309 0.27655 0.28319 0.28426 0.28957 0.29138 0.30298 0.30512 0.31267 0.31594 0.32399 0.33002 0.33133 0.33880 0.34431 0.35126 0.35969 0.36043 0.36624 0.36728 0.37170 0.37411 0.37683 0.38066 0.39122 0.39375 0.39644 0.40055 0.40292 0.40379 0.40757 0.41429 0.42016 0.42946 0.43507 0.44097 0.44617 0.44869 0.46016 0.46993 0.48771 0.49025 0.49414 0.50292 0.50872 0.51170 0.52639 0.53106 0.53341 0.54179 0.55431 0.55968 0.58519 0.58866 0.59839 0.60631 0.61337 0.62279 0.62614 0.63241 0.64434 0.65649 0.66083 0.66309 0.68550 0.69557 0.69569 0.70566 0.71584 0.72547 0.72979 0.73649 0.73797 0.75509 0.76310 0.77685 0.78744 0.80530 0.81897 0.82084 0.82692 0.82969 0.84311 0.85013 0.86797 0.87741 0.88489 0.89416 0.90186 0.91062 0.92083 0.92958 0.94254 0.94878 0.96792 0.98498 0.98633 0.98933 1.01468 1.03333 1.04481 1.05026 1.06453 1.07270 1.08514 1.09514 1.10182 1.11113 1.12637 1.12780 1.14022 1.14860 1.17032 1.18462 1.21502 1.24186 1.26330 1.29022 1.30952 1.33373 1.36964 1.37455 1.43306 1.46557 1.50785 1.54771 1.64152 1.67969 1.70352 1.71638 4.98939 4.99473 5.04070 5.14490 5.15464 5.24457 7.14284 7.43570 22.28606 22.37214 22.42495 22.46219 22.47969 22.52723 22.54210 22.55389 22.58098 22.62636 22.62755 22.63005 22.64144 22.65906 22.67442 22.77288 31.31796 31.47075 31.49743 41.35693 41.37085 41.48444 41.51370 41.52641 41.54095 191.34935 191.67738 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 S S O O O O O O N N N 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 0.225334 1.178994 -0.165479 -0.401620 -0.188510 -0.262716 -0.467861 -0.453508 -0.118017 -0.364166 -0.745419 -0.446913 -0.162761 -0.106824 -0.162812 0.099053 -0.654272 -0.687747 0.264370 0.254751 -0.696371 0.481082 -0.375216 -0.430826 -0.214384 -0.217325 -0.241800 0.312702 0.287927 0.312534 0.239796 0.253881 0.230966 0.234662 0.227654 0.242566 0.322382 0.261089 0.215342 0.374069 0.369030 0.264003 0.226983 0.227990 0.227432 0.229955 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 27 S S O O O O O O N N N C C C C C C C C C C C C C C C C 0.225334 1.178994 -0.165479 -0.401620 -0.188510 -0.262716 -0.467861 -0.453508 -0.118017 -0.041785 -0.002320 -0.134211 -0.162761 0.181103 0.149723 0.099053 0.070371 0.017135 0.264370 0.254751 -0.219940 0.481082 -0.111214 -0.203843 0.013605 0.010107 -0.011846 0.00000 -1.30490233e+00 3.33289940e-01 7.46124768e-01 3.94935010e+02 1.74193810e+01 2.63975783e+02 1.57187819e+01 -3.80832353e-01 2.01715209e+02 -6.1610 -2.3173 -0.0014 -0.0014 0.0012 6.8978 9.3855 16.4392 20.1052 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 8.8678 16.3366 20.0415 22.0711 28.3279 30.7609 39.4946 52.0448 63.7191 82.9859 95.4623 103.1873 117.2820 131.1763 146.6807 172.2962 180.7951 188.3526 219.0411 227.6031 248.2415 254.9178 269.4272 280.2537 287.1370 298.3672 302.6597 307.5742 321.8931 344.3453 351.8711 357.1910 374.7453 394.9592 403.0490 411.1683 448.2166 462.2535 475.2638 487.2988 518.1002 532.3539 551.1591 569.7678 603.6626 619.9722 644.6742 690.2301 697.3723 708.9068 710.6479 729.5718 732.9247 758.9621 768.5875 823.0224 827.6266 838.0043 854.6162 860.9300 898.1368 911.5123 928.5873 935.9416 937.1223 941.3866 942.6551 971.1072 978.2300 989.6144 990.6865 998.2251 999.5916 1007.9403 1027.3387 1056.5548 1078.2515 1087.3504 1107.4612 1124.5164 1138.7188 1146.8189 1173.1035 1180.1641 1189.9541 1192.6315 1199.1822 1203.8617 1225.0283 1257.9976 1260.4865 1279.1606 1280.2085 1316.2781 1332.9124 1338.7966 1382.8108 1384.3642 1406.9735 1441.3181 1457.4418 1458.7732 1463.3909 1474.0438 1477.7633 1480.0991 1484.8191 1531.8591 1593.7767 1610.0011 1623.0102 1640.4264 1727.3765 2981.4054 2984.5930 3005.3049 3039.2585 3055.4191 3068.9877 3076.8801 3081.1403 3092.4158 3096.2661 3107.2946 3113.5616 3126.1904 3137.3444 3148.1712 3164.8163 3470.5222 3544.8275 3653.2981 6.4448 5.1219 6.8122 7.6419 5.6696 6.5371 5.3160 5.2075 7.5375 12.3179 7.1173 8.2393 8.6431 7.0576 5.8026 4.9857 3.4837 2.7274 2.6410 5.3002 2.8333 1.3493 4.1750 3.5454 3.6017 1.1278 3.6586 4.4158 4.2352 3.9018 2.2786 2.9375 3.4996 5.0761 2.8297 3.9748 4.7951 3.2814 4.2962 9.5246 5.5965 5.2611 5.1709 1.2368 4.9244 5.7282 5.4401 7.2013 4.0394 2.2397 4.4126 3.2176 6.3444 2.5967 5.7595 4.0802 4.1252 5.2813 1.2480 10.2575 6.4631 1.6127 3.5908 2.6141 2.5733 2.0852 1.4980 6.4663 1.3968 5.3218 3.9107 1.3392 4.7483 1.3492 2.2393 2.8942 1.6214 2.0779 1.6940 1.7716 1.3978 1.5606 1.0553 2.0130 1.1423 1.9789 1.8751 1.9199 1.9385 1.7754 1.8303 1.8826 2.7170 1.5897 1.3043 1.2956 8.1156 1.1948 1.1930 2.1804 1.2108 1.0499 1.0465 1.7579 1.0502 1.0508 2.0306 1.0878 6.2330 6.0427 6.3774 10.8625 12.7552 1.0381 1.0371 1.0599 1.0849 1.0840 1.1022 1.0968 1.0975 1.0900 1.1008 1.1005 1.0879 1.0862 1.0914 1.0962 1.1016 1.0403 1.0782 1.1074 0.0003 0.0008 0.0016 0.0022 0.0027 0.0036 0.0049 0.0083 0.0180 0.0500 0.0382 0.0517 0.0700 0.0716 0.0736 0.0872 0.0671 0.0570 0.0747 0.1618 0.1029 0.0517 0.1786 0.1641 0.1750 0.0592 0.1975 0.2461 0.2586 0.2726 0.1662 0.2208 0.2896 0.4665 0.2708 0.3959 0.5676 0.4131 0.5717 1.3326 0.8851 0.8785 0.9255 0.2366 1.0573 1.2972 1.3321 2.0214 1.1574 0.6632 1.3130 1.0091 2.0080 0.8813 2.0046 1.6284 1.6648 2.1852 0.5370 4.4795 3.0717 0.7894 1.8243 1.3492 1.3315 1.0888 0.7843 3.5928 0.7875 3.0707 2.2614 0.7862 2.7953 0.8076 1.3925 1.9036 1.1107 1.4475 1.2241 1.3200 1.0679 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