Gaussian 09 GINC-KIMIK2019 CBGUSER 000178428 EM64L-G09RevD.01 13-Sep-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 380.29269999999974 0 1 AuxInfo=1/0/N:28,26,27,24,25,17,18,20,21,16,13,15,23,22,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s17;s18;s9s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11868.inp" -scrdir="/scratch/" chk=000178428.chk nprocshared=4 mem=7GB #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 000178428 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 32 16 16 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 11 14 12 19 9 9 12 13 14 10 19 35 14 16 22 11 12 29 15 30 16 31 32 17 18 33 34 20 36 21 37 23 22 38 22 39 24 25 26 40 27 41 28 42 28 43 44 1.8272 1.7266 1.2328 1.2282 1.2549 1.255 1.4001 1.4359 1.3898 1.4465 1.3851 1.0146 1.2952 1.4804 1.4197 1.5354 1.5278 1.0973 1.5194 1.0984 1.518 1.0952 1.0949 1.393 1.3932 1.0952 1.0949 1.395 1.0865 1.3948 1.0866 1.4857 1.3948 1.087 1.3949 1.087 1.3794 1.3793 1.395 1.0858 1.3949 1.085 1.3947 1.0862 1.3948 1.0863 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 12 13 10 10 19 14 4 4 5 7 7 7 11 11 12 1 1 1 10 10 15 2 2 6 6 6 6 16 16 31 1 1 6 11 11 17 8 8 8 13 13 33 15 15 20 15 15 21 3 3 7 17 17 22 18 18 22 9 9 20 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 13 14 14 19 35 35 16 5 22 22 11 12 29 12 29 29 10 15 30 15 30 30 6 10 10 16 31 32 31 32 32 6 8 8 17 18 18 13 33 34 33 34 34 20 36 36 21 37 37 7 23 23 22 38 38 22 39 39 20 21 21 24 25 25 26 40 40 27 41 41 28 42 42 28 43 43 27 44 44 99.7872 121.8015 131.4397 106.7573 122.363 116.6365 120.7425 105.2734 122.0067 118.9966 118.9967 110.9341 105.5529 109.185 113.1897 111.0383 106.6794 109.2696 109.5604 106.1421 114.3717 108.6586 108.5105 122.912 122.119 114.8182 103.9369 109.1807 110.2443 112.2978 112.7424 108.3482 120.2812 122.5731 117.1456 119.8524 119.8957 120.2519 106.6911 109.5124 110.1235 111.1048 111.2509 108.1541 119.8736 120.9532 119.1732 119.8748 121.387 118.7375 124.9443 119.2438 115.8021 119.9998 117.9738 122.0264 120.0002 117.9812 122.0186 119.9862 120.0141 119.9997 118.8738 118.8597 122.2665 118.8656 122.0493 119.0844 118.8643 123.4363 117.6598 119.9991 120.0096 119.9913 120.0016 120.0271 119.9693 120.0029 119.9988 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 13 13 14 14 12 12 12 14 14 14 12 12 13 13 19 19 19 35 35 35 10 10 35 35 16 16 14 14 14 4 4 5 5 7 7 7 12 12 12 29 29 29 7 7 11 11 29 29 1 1 10 10 30 30 6 6 6 31 31 31 32 32 32 11 11 18 18 11 11 17 17 15 15 36 36 15 15 37 37 3 3 7 7 17 17 38 38 18 18 39 39 19 19 25 25 19 19 24 24 23 23 40 40 23 23 41 41 24 24 42 42 25 25 43 43 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 14 14 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 19 19 19 19 14 14 16 16 16 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 15 30 6 8 2 10 2 10 16 31 32 16 31 32 1 8 1 8 11 12 29 11 12 29 3 23 3 23 1 6 13 33 34 20 21 20 21 1 15 30 1 15 30 1 15 30 2 6 2 6 2 6 17 18 17 18 17 18 8 33 34 8 33 34 8 33 34 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 24 25 24 25 9 21 9 21 9 20 9 20 26 40 26 40 27 41 27 41 28 42 28 42 28 43 28 43 27 44 27 44 26 44 26 44 52.4239 178.4485 -64.5775 -22.2992 157.8619 2.1587 177.7767 -178.3462 -2.7282 -176.4752 63.5096 -55.4066 3.9202 -116.0951 124.9887 -1.5713 178.2761 177.9805 -2.172 -121.7841 115.2526 0.9043 64.0155 -58.9478 -173.2962 -0.0038 -178.8495 173.9637 -4.882 179.0728 -0.7708 3.2381 -117.098 124.0929 0.003 -179.9989 179.9787 -0.0232 177.267 54.0546 -67.3346 -64.2963 172.4913 51.1021 55.6585 -67.5539 171.057 -24.7957 159.5477 -146.3094 38.0341 91.2751 -84.3814 115.6723 -64.3396 -121.2724 58.7158 0.1983 -179.8136 -4.4001 114.9079 -124.532 113.481 -127.211 -6.6508 -123.7799 -4.472 116.0882 179.9835 0.0672 -0.0046 -179.9208 -179.9768 -0.2787 0.0112 179.7093 -0.0021 -179.9652 179.9156 -0.0475 -0.0112 179.9122 -179.7173 0.2061 -25.9333 154.0899 152.9823 -26.9945 -179.9998 0.0021 -0.0382 179.9637 -179.9935 0.0046 0.0863 -179.9156 -179.9895 -0.3064 -0.0135 179.6696 179.9908 -2.3535 0.0148 177.6705 0.0138 179.9531 -179.679 0.2604 -0.0164 179.4718 -177.8077 1.6805 -0.0158 -179.8954 -179.9551 0.1653 0.0171 179.8967 -179.4714 0.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 17147 LenP2D= 52490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.39D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00430 0.00711 0.00798 0.01017 0.01031 0.01383 0.01439 0.01526 0.01660 0.01800 0.01922 0.01945 0.01975 0.02101 0.02152 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02166 0.02172 0.02199 0.02204 0.02250 0.02282 0.02364 0.02820 0.04121 0.04458 0.04628 0.04724 0.04781 0.05224 0.05610 0.05963 0.06093 0.06846 0.08540 0.08748 0.08889 0.09389 0.11191 0.11665 0.13885 0.15024 0.15808 0.15987 0.15995 0.15999 0.15999 0.16000 0.16001 0.16019 0.16133 0.16586 0.18905 0.20413 0.21662 0.21974 0.21998 0.22006 0.22752 0.22964 0.23282 0.23543 0.24047 0.24156 0.24925 0.24988 0.24995 0.25001 0.25102 0.25252 0.25629 0.26291 0.27865 0.29354 0.29728 0.30542 0.31246 0.33462 0.33893 0.33966 0.34201 0.34216 0.34254 0.34288 0.35052 0.35163 0.35166 0.35208 0.35250 0.35259 0.35271 0.35292 0.35377 0.36085 0.36786 0.40459 0.41451 0.41569 0.42289 0.42467 0.42564 0.43233 0.43846 0.44368 0.45526 0.46363 0.46438 0.46490 0.46521 0.46734 0.47216 0.48638 0.48771 0.50349 0.66412 0.76604 0.81401 0.87654 0.90497 RFO step: Lambda=-1.08046280D-07. 1 2 0.00105340 0.00000083 0.00000076 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.66155 3.41885 2.39692 2.40589 2.44130 2.43893 2.61628 2.82548 2.71239 2.76002 2.64148 1.93819 2.46389 2.84170 2.80679 2.94670 2.92803 2.09746 2.86251 2.08658 2.96076 2.08585 2.08166 2.68328 2.68366 2.08787 2.08324 2.65955 2.07093 2.65951 2.06640 2.83591 2.66659 2.06510 2.66738 2.06492 2.68117 2.68361 2.66363 2.06889 2.66716 2.07134 2.67472 2.06969 2.67289 2.06979 2.07030 1.70630 2.13595 2.26753 1.87970 2.09556 2.01437 2.06202 1.87116 2.16544 2.05806 2.05968 1.98517 1.88187 1.87171 1.92446 1.89240 1.90651 1.87359 1.85962 1.84515 2.03836 1.92203 1.91386 2.11752 2.12586 2.03981 1.77239 1.91695 1.91404 1.97509 1.99131 1.89059 2.11139 2.15514 2.01659 2.07401 2.12689 2.08171 1.86581 1.89746 1.89988 1.95648 1.96009 1.88276 2.11199 2.08732 2.08387 2.10273 2.09985 2.08003 2.11836 2.13416 2.03067 2.06548 2.13061 2.08709 2.07445 2.12077 2.08794 2.07399 2.07921 2.12999 2.05276 2.14570 2.08457 2.09957 2.06453 2.11908 2.09729 2.10515 2.08001 2.09588 2.09251 2.09480 2.09652 2.09171 2.09492 2.09238 2.09636 2.09440 0.90325 3.09944 -1.14823 -0.29807 2.83070 -0.10444 3.03676 3.03577 -0.10622 -2.98483 1.20336 -0.87242 0.15788 -1.93712 2.27029 -0.09520 3.05825 3.04517 -0.08457 -1.90075 2.24257 0.19140 1.73890 -0.40097 -2.45213 0.10095 -3.03948 2.73119 -0.40924 3.11479 -0.03899 0.14092 -1.97448 2.26201 0.01031 -3.13069 -3.13078 0.01141 2.94414 0.85895 -1.33836 -1.22278 2.97522 0.77791 0.86373 -1.22146 2.86442 -0.14361 2.99838 -2.32033 0.82166 1.88493 -1.25627 1.81339 -1.29150 -2.37713 0.80116 -0.17575 3.00254 -0.17965 1.89789 -2.26224 1.87377 -2.33187 -0.20883 -2.23710 -0.15955 1.96350 -3.11424 0.02617 -0.00838 3.13203 3.11150 -0.06694 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0.00034 0.00025 0.00042 0.00033 -0.00036 -0.00027 -0.00048 -0.00038 -0.00031 -0.00022 -0.00013 -0.00016 -0.00016 -0.00019 -0.00022 -0.00022 -0.00013 -0.00015 -0.00016 -0.00001 -0.00004 -0.00010 -0.00013 -0.00002 -0.00011 0.00008 -0.00002 0.00006 -0.00001 0.00009 0.00002 -0.00001 -0.00009 0.00008 0.00001 -0.00002 -0.00002 0.00017 0.00017 -0.00001 0.00001 0.00005 0.00008 -0.00001 -0.00004 0.00007 0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00017 0.00027 -0.00009 0.00009 -0.00016 -0.00021 0.00014 0.00024 -0.00029 -0.00016 -0.00022 -0.00001 0.00000 0.00017 0.00029 0.00021 -0.00012 -0.00003 -0.00006 0.00002 -0.00013 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00006 0.00001 -0.00004 0.00001 -0.00006 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 0.00015 -0.00004 0.00008 0.00005 0.00019 -0.00009 0.00012 -0.00007 -0.00004 0.00030 -0.00001 -0.00003 -0.00041 -0.00015 0.00032 -0.00020 -0.00001 -0.00010 0.00017 0.00004 0.00007 0.00002 0.00015 -0.00016 -0.00006 -0.00008 -0.00006 0.00001 0.00012 0.00004 -0.00013 0.00002 0.00012 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00006 0.00004 0.00003 -0.00003 -0.00004 0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00005 0.00003 0.00000 -0.00010 0.00010 -0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00004 0.00003 -0.00008 0.00005 -0.00002 0.00007 -0.00004 -0.00001 0.00007 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00015 0.00022 0.00024 0.00077 0.00089 -0.00047 -0.00041 0.00044 0.00050 0.00125 0.00130 0.00133 0.00052 0.00057 0.00060 -0.00128 -0.00139 -0.00047 -0.00058 0.00023 0.00057 0.00021 -0.00050 -0.00016 -0.00052 -0.00014 0.00021 0.00057 0.00092 0.00024 0.00034 0.00003 -0.00002 0.00003 0.00041 0.00041 0.00034 0.00035 -0.00067 -0.00061 -0.00088 -0.00077 -0.00072 -0.00098 -0.00071 -0.00066 -0.00092 0.00068 0.00063 0.00059 0.00053 0.00082 0.00076 0.00008 0.00007 -0.00007 -0.00009 0.00018 0.00017 -0.00034 -0.00030 -0.00028 -0.00045 -0.00042 -0.00040 -0.00029 -0.00026 -0.00024 0.00005 0.00007 0.00006 0.00008 -0.00007 -0.00008 -0.00008 -0.00009 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00011 0.00011 -0.00025 -0.00024 -0.00009 -0.00009 -0.00005 -0.00005 0.00007 0.00007 0.00007 0.00008 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 3.66171 3.41912 2.39684 2.40598 2.44114 2.43872 2.61641 2.82573 2.71210 2.75986 2.64127 1.93818 2.46389 2.84188 2.80707 2.94692 2.92791 2.09743 2.86244 2.08660 2.96063 2.08585 2.08165 2.68326 2.68367 2.08788 2.08325 2.65959 2.07092 2.65955 2.06640 2.83594 2.66653 2.06511 2.66733 2.06492 2.68112 2.68356 2.66364 2.06888 2.66719 2.07135 2.67474 2.06969 2.67289 2.06979 2.07030 1.70619 2.13585 2.26768 1.87966 2.09565 2.01442 2.06221 1.87106 2.16556 2.05799 2.05964 1.98547 1.88186 1.87168 1.92405 1.89225 1.90683 1.87340 1.85960 1.84505 2.03852 1.92207 1.91393 2.11753 2.12601 2.03964 1.77233 1.91688 1.91398 1.97510 1.99143 1.89063 2.11126 2.15516 2.01670 2.07401 2.12685 2.08175 1.86580 1.89746 1.89983 1.95652 1.96012 1.88273 2.11195 2.08735 2.08388 2.10269 2.09983 2.08008 2.11837 2.13411 2.03070 2.06548 2.13051 2.08719 2.07444 2.12071 2.08801 2.07398 2.07918 2.13003 2.05280 2.14562 2.08462 2.09955 2.06460 2.11903 2.09728 2.10522 2.07995 2.09589 2.09252 2.09478 2.09650 2.09171 2.09492 2.09238 2.09633 2.09443 0.90340 3.09967 -1.14798 -0.29730 2.83159 -0.10491 3.03634 3.03621 -0.10572 -2.98357 1.20466 -0.87109 0.15840 -1.93655 2.27088 -0.09648 3.05686 3.04470 -0.08515 -1.90052 2.24314 0.19161 1.73840 -0.40113 -2.45265 0.10081 -3.03927 2.73176 -0.40832 3.11502 -0.03865 0.14095 -1.97450 2.26204 0.01072 -3.13027 -3.13044 0.01175 2.94347 0.85834 -1.33924 -1.22355 2.97450 0.77692 0.86302 -1.22211 2.86349 -0.14293 2.99900 -2.31974 0.82219 1.88574 -1.25551 1.81348 -1.29143 -2.37721 0.80108 -0.17558 3.00270 -0.17999 1.89759 -2.26253 1.87331 -2.33230 -0.20923 -2.23738 -0.15981 1.96326 -3.11419 0.02624 -0.00832 3.13211 3.11143 -0.06702 0.00669 3.11142 0.00576 -3.13886 -3.13467 0.00389 -0.00263 3.13127 -3.10778 0.02613 -0.31601 2.80688 2.82406 -0.33624 3.14061 -0.00160 0.00197 -3.14024 3.14103 0.00006 0.00698 -3.13399 -3.14102 0.00429 0.01860 -3.11928 -3.13795 -0.03780 -0.01539 3.08476 -0.00765 3.13603 3.13011 -0.00940 0.00126 3.13238 -3.09949 0.03163 -0.00662 -3.13845 3.13288 0.00105 0.00981 -3.14154 -3.12129 0.01055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.005451 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.863643e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 11 14 12 19 9 9 12 13 14 10 19 35 14 16 22 11 12 29 15 30 16 31 32 17 18 33 34 20 36 21 37 23 22 38 22 39 24 25 26 40 27 41 28 42 28 43 44 1.9376 1.8092 1.2684 1.2731 1.2919 1.2906 1.3845 1.4952 1.4353 1.4605 1.3978 1.0256 1.3038 1.5038 1.4853 1.5593 1.5494 1.1099 1.5148 1.1042 1.5668 1.1038 1.1016 1.4199 1.4201 1.1049 1.1024 1.4074 1.0959 1.4074 1.0935 1.5007 1.4111 1.0928 1.4115 1.0927 1.4188 1.4201 1.4095 1.0948 1.4114 1.0961 1.4154 1.0952 1.4144 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 12 13 10 10 19 14 4 4 5 7 7 7 11 11 12 1 1 1 10 10 15 2 2 6 6 6 6 16 16 31 1 1 6 11 11 17 8 8 8 13 13 33 15 15 20 15 15 21 3 3 7 17 17 22 18 18 22 9 9 20 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 13 14 14 19 35 35 16 5 22 22 11 12 29 12 29 29 10 15 30 15 30 30 6 10 10 16 31 32 31 32 32 6 8 8 17 18 18 13 33 34 33 34 34 20 36 36 21 37 37 7 23 23 22 38 38 22 39 39 20 21 21 24 25 25 26 40 40 27 41 41 28 42 42 28 43 43 27 44 44 97.7635 122.381 129.9201 107.6988 120.067 115.4146 118.1451 107.2093 124.0705 117.9184 118.0111 113.7421 107.8231 107.2411 110.2633 108.4264 109.235 107.349 106.5482 105.7195 116.7892 110.124 109.6562 121.3248 121.8029 116.8723 101.5502 109.8333 109.6662 113.1641 114.0936 108.3227 120.9738 123.4806 115.5419 118.832 121.8618 119.2733 106.9028 108.7162 108.8553 112.0978 112.3047 107.874 121.0081 119.5948 119.3971 120.4773 120.3126 119.177 121.3728 122.2784 116.3488 118.3433 122.0749 119.5817 118.8572 121.5111 119.6303 118.8307 119.1299 122.0394 117.6147 122.9398 119.4369 120.2967 118.2889 121.4141 120.1659 120.6162 119.176 120.085 119.8918 120.0231 120.1215 119.8459 120.0299 119.8847 120.1124 120.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 13 13 14 14 12 12 12 14 14 14 12 12 13 13 19 19 19 35 35 35 10 10 35 35 16 16 14 14 14 4 4 5 5 7 7 7 12 12 12 29 29 29 7 7 11 11 29 29 1 1 10 10 30 30 6 6 6 31 31 31 32 32 32 11 11 18 18 11 11 17 17 15 15 36 36 15 15 37 37 3 3 7 7 17 17 38 38 18 18 39 39 19 19 25 25 19 19 24 24 23 23 40 40 23 23 41 41 24 24 42 42 25 25 43 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 14 14 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 19 19 19 19 14 14 16 16 16 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 15 30 6 8 2 10 2 10 16 31 32 16 31 32 1 8 1 8 11 12 29 11 12 29 3 23 3 23 1 6 13 33 34 20 21 20 21 1 15 30 1 15 30 1 15 30 2 6 2 6 2 6 17 18 17 18 17 18 8 33 34 8 33 34 8 33 34 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 24 25 24 25 9 21 9 21 9 20 9 20 26 40 26 40 27 41 27 41 28 42 28 42 28 43 28 43 27 44 27 44 26 44 26 51.7525 177.585 -65.7886 -17.0783 162.1872 -5.984 173.9934 173.9366 -6.086 -171.0179 68.9475 -49.9861 9.046 -110.9887 130.0778 -5.4543 175.2248 174.4754 -4.8456 -108.9051 128.4898 10.9666 99.6314 -22.9737 -140.497 5.7837 -174.1496 156.4859 -23.4475 178.4641 -2.2339 8.0741 -113.1294 129.6036 0.5906 -179.3752 -179.3807 0.6535 168.6868 49.2142 -76.6825 -70.0599 170.4675 44.5708 49.4882 -69.9844 164.1189 -8.2285 171.7943 -132.9448 47.0779 107.9983 -71.9789 103.8998 -73.9975 -136.1996 45.9032 -10.07 172.0327 -10.2932 108.7413 -129.617 107.359 -133.6065 -11.9648 -128.1761 -9.1417 112.5 -178.4326 1.4994 -0.48 179.4521 178.2761 -3.8354 0.3878 178.2763 0.3285 -179.8428 -179.6036 0.225 -0.1517 179.4082 -178.0641 1.4959 -18.1119 160.8162 161.8208 -19.2511 179.9489 -0.0864 0.1158 -179.9195 179.964 -0.0006 0.3956 -179.569 -179.9668 0.2441 1.0661 -178.7229 -179.7921 -2.1664 -0.8827 176.743 -0.4391 179.6798 179.3432 -0.5379 0.0736 179.4724 -177.5863 1.8126 -0.3782 -179.819 179.5028 0.0619 0.5604 -179.9982 -178.8373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,24,25,17,18,20,21,16,13,15,23,22,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s17;s18;s9s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450354 0.000000 5.191913 3.972885 0.000000 7.351686 9.516807 7.286310 0.000000 7.126314 9.402331 6.586295 2.195275 0.000000 2.707908 2.314236 5.043518 9.287014 9.152500 0.000000 4.062681 2.645935 2.318626 7.026790 6.962653 3.625202 0.000000 2.658296 4.593736 6.893402 9.933379 9.782678 2.291671 5.604634 0.000000 6.567265 8.809006 6.368974 1.254894 1.255001 8.547336 6.343235 9.207177 0.000000 2.747273 2.420077 2.870984 7.300192 7.079069 2.467839 1.446500 4.267805 6.510893 0.000000 1.827170 3.647766 3.994986 6.427779 6.428396 2.860128 2.456977 3.943550 5.725333 1.535364 0.000000 3.217688 1.232781 3.856592 8.735397 8.595397 1.400100 2.368902 3.647078 7.996109 1.527816 2.557142 0.000000 3.919638 2.832996 6.208591 10.680299 10.584764 1.435876 4.825242 2.405531 9.968119 3.824033 4.257820 2.478076 0.000000 1.726589 3.640186 5.654333 8.913847 8.750589 1.389829 4.333848 1.295195 8.164474 2.981777 2.718863 2.543151 2.268064 0.000000 2.739706 4.896779 4.012296 4.937654 4.938031 4.359611 2.953546 5.246791 4.205953 2.567322 1.519381 3.921878 5.770263 4.090039 0.000000 3.892086 4.278390 7.273061 11.079581 10.958646 2.327222 5.947469 1.480362 10.363642 4.750825 4.803600 3.678881 1.517985 2.208883 6.249970 0.000000 3.768851 5.748179 4.949842 4.121633 4.721676 5.321139 3.666053 6.134748 3.713923 3.643021 2.521127 4.873641 6.658876 5.057595 1.393016 7.129634 0.000000 3.256627 5.536472 3.716558 4.721551 4.122130 5.057332 3.528440 5.861234 3.714073 3.125347 2.521818 4.590866 6.488067 4.732478 1.393180 6.920026 2.415974 0.000000 5.062341 3.464848 1.228229 7.048834 6.728065 4.733210 1.385130 6.721774 6.289971 2.481112 3.561067 3.428121 5.892822 5.448505 3.664120 7.049644 4.380931 3.785259 0.000000 4.902436 6.988606 5.534410 2.727367 3.569775 6.652542 4.680461 7.391597 2.437294 4.812510 3.804880 6.154018 8.016738 6.336743 2.412967 8.456583 1.395015 2.789751 5.086880 0.000000 4.520457 6.815351 4.465413 3.570012 2.728051 6.443326 4.573289 7.166115 2.437735 4.433387 3.805213 5.932415 7.875283 6.080295 2.412974 8.280506 2.789773 1.394842 4.583693 2.415981 0.000000 5.210444 7.452754 5.324377 2.305979 2.306069 7.131380 5.063968 7.841818 1.419692 5.133370 4.305642 6.602414 8.550259 6.771197 2.786261 8.965517 2.416059 2.416012 5.175409 1.394812 1.394926 0.000000 6.382931 4.355969 2.344934 7.231625 7.131849 5.939083 2.432549 8.009920 6.648690 3.797883 4.730492 4.576524 6.998178 6.743732 4.667123 8.251259 5.029131 4.869902 1.485690 5.544725 5.400541 5.716680 0.000000 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8.033309 6.440314 7.216890 7.050713 9.334204 9.300401 7.000153 10.673134 6.951459 7.269996 4.243903 7.175606 7.484458 7.438817 2.758213 2.415915 2.416012 1.394717 1.394833 0.000000 2.905740 2.912904 2.430971 7.458398 6.907228 2.892295 2.083203 4.492379 6.526281 1.097334 2.184297 2.121496 4.202444 3.264404 2.901124 5.025959 4.175635 2.952558 2.552098 5.175467 4.250373 5.205769 4.024445 4.927405 4.751524 6.264732 6.127310 6.773317 0.000000 2.379300 3.693688 4.721869 6.681968 7.016463 2.935385 2.757177 3.992768 6.162405 2.154759 1.098425 2.722494 4.166184 2.890093 2.138866 4.733457 2.566918 3.409716 4.045803 3.960048 4.551706 4.769274 4.996316 6.316949 4.848724 7.338135 6.120007 7.254140 3.072374 0.000000 4.535795 2.890863 6.613403 10.905930 11.008139 2.072350 4.965354 3.121881 10.294669 4.201226 4.590968 2.794044 1.095232 2.979337 6.100715 2.182984 6.808649 6.986629 6.110986 8.196275 8.344555 8.877771 7.041770 7.996068 7.210398 9.016930 8.328128 9.165841 4.790364 4.249424 0.000000 4.621395 2.778400 6.147728 11.303314 11.058641 2.085283 5.082240 3.197247 10.524076 4.165862 4.902000 2.756563 1.094858 3.049944 6.376017 2.188150 7.365909 6.944461 5.959755 8.690356 8.335974 9.117965 7.055124 7.815597 7.551523 8.963422 8.734099 9.377655 4.352247 4.955788 1.775724 0.000000 4.527836 4.831009 7.687119 11.831542 11.545890 3.047126 6.629482 2.115209 11.042603 5.393857 5.580063 4.322851 2.168202 2.930275 6.988634 1.095235 7.975165 7.499430 7.610807 9.266193 8.859927 9.659659 8.864443 9.740509 9.304523 10.961012 10.575443 11.341150 5.478073 5.654860 2.956741 2.336987 0.000000 4.586195 4.930174 8.153735 11.603565 11.649671 3.115501 6.630743 2.122629 10.975581 5.523344 5.439014 4.415996 2.169769 2.981664 6.878173 1.094897 7.603731 7.680090 7.816825 8.949567 9.014414 9.582026 8.932600 9.954993 9.111166 11.068966 10.316657 11.233195 5.934558 5.171056 2.333382 2.904098 1.773584 0.000000 4.477234 2.742784 3.212143 7.185535 7.415761 3.840418 1.014559 5.832618 6.660707 2.106558 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74105 1.22732 0.97810 1.00641 1.09198 0.82155 1.78911 1.79928 1.80868 0.21168 0.21015 0.20864 0.58976 0.72043 0.83965 0.21202 0.53742 0.79295 1.13249 0.85917 0.97594 0.84677 1.31817 1.05716 1.01567 0.42175 0.19444 0.35842 1.13244 0.85924 0.96861 0.85096 1.20310 1.14707 1.05911 0.41270 0.40362 0.20922 1.13267 0.85888 0.98564 0.92155 1.18988 1.08136 1.04888 0.35783 0.36648 0.25686 1.13268 0.85888 0.98631 0.92184 1.26469 1.07565 0.97829 0.39781 0.36234 0.21641 1.15916 0.83096 0.83157 0.65240 0.98993 0.97353 1.15514 0.11172 0.01774 0.41741 1.15909 0.83112 0.81894 0.72204 1.05179 1.08900 0.99452 0.25420 0.32255 0.14257 1.15984 0.83023 0.88956 0.77088 0.90910 1.09462 0.89275 -0.03852 0.24358 0.25012 1.15952 0.83050 0.89816 0.58115 1.02048 0.98992 0.96243 0.19290 0.28300 0.04596 1.17425 0.81395 0.72675 0.57993 0.83364 0.84131 0.96570 0.05222 -0.03213 0.18237 1.17429 0.81387 0.70236 0.90072 0.86009 0.85025 0.93282 0.14376 0.10774 0.38225 1.17446 0.81400 0.78541 0.23644 0.88750 0.86923 0.75513 0.11516 0.05471 0.15728 1.17421 0.81418 0.73741 0.59682 0.77042 0.94102 0.97627 0.02457 0.09383 0.24549 1.17431 0.81415 0.78074 0.40671 0.93822 0.83727 0.84400 0.01391 0.19174 0.21804 1.17437 0.81385 0.75962 0.36184 0.86924 0.78690 0.94248 -0.14356 0.12960 -0.37626 1.17425 0.81416 0.73534 0.64802 0.90708 0.79553 0.97226 0.12564 0.08819 0.25619 1.17434 0.81398 0.75242 0.56121 0.90175 0.79414 0.94287 0.11711 0.22744 0.17325 1.17432 0.81394 0.75235 0.55569 0.90582 0.78822 0.94697 0.08263 0.18338 0.10935 1.17445 0.81395 0.79509 0.20128 0.83911 0.82156 0.86748 0.09913 0.13870 0.06343 1.17435 0.81399 0.75486 0.55689 0.91101 0.77363 0.94618 0.13753 0.18874 0.10990 1.17435 0.81397 0.75525 0.56990 0.90088 0.77082 0.95806 0.11784 0.18798 0.13924 1.17428 0.81394 0.77004 0.31584 0.81245 0.84493 0.96791 -0.02056 0.16819 -0.22318 1.17427 0.81381 0.75863 0.41434 0.85083 0.87549 0.92554 0.09517 -0.00598 -0.20102 1.17434 0.81398 0.75506 0.54330 0.82618 0.86251 0.94922 0.14716 0.09671 0.19458 1.17431 0.81397 0.75131 0.53475 0.84679 0.88350 0.91956 0.17139 0.20117 0.07948 1.17438 0.81410 0.75734 0.51200 0.82910 0.87805 0.91754 0.14135 0.17339 0.02993 1.17438 0.81409 0.75581 0.50987 0.83164 0.86130 0.93282 0.13322 0.06669 0.17065 1.17439 0.81412 0.75907 0.50608 0.83728 0.87024 0.91372 0.20043 0.14201 0.01405 0.50447 0.16827 0.51605 0.16042 0.51725 0.22806 0.51511 0.21935 0.51650 0.23503 0.51638 0.23662 0.49718 0.19312 0.51875 0.22890 0.51538 0.21362 0.51038 0.19864 0.50952 0.19616 0.51435 0.20863 0.52271 0.25715 0.51971 0.24046 0.52048 0.24452 0.51965 0.24100 4.0696 3.6233 4.1451 6.8463 -178.4044 -186.5246 -161.3563 -16.7335 -2.6312 2.9450 -2.9760 -11.0961 14.0721 -16.7335 -2.6312 2.9450 162.1450 145.6957 25.4332 -67.4088 212.5925 19.2308 -17.5365 15.4980 -7.2172 0.6151 -9275.1895 -6553.2546 -919.5562 -143.9586 19.7413 -367.3361 -90.7791 -15.5134 6.6240 -3153.7035 -1686.9606 -1205.9001 11.5725 -23.8609 -3.6817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,24,25,17,18,20,21,16,13,15,23,22,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s17;s18;s9s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.553753 0.000000 4.863157 4.450680 0.000000 7.344350 9.685118 7.247908 0.000000 7.207727 9.576875 6.266818 2.280963 0.000000 2.829513 2.313333 5.061175 9.428222 9.328990 0.000000 4.181315 2.688930 2.329749 7.350738 7.084036 3.705934 0.000000 2.752392 4.619877 6.688202 10.026755 9.957457 2.318186 5.711627 0.000000 6.604110 8.973323 6.177283 1.291881 1.290624 8.704518 6.563029 9.343790 0.000000 2.826254 2.465977 2.800468 7.515197 7.234664 2.501358 1.460538 4.307298 6.692620 0.000000 1.937606 3.613409 3.752854 6.505900 6.522486 2.928692 2.529542 4.077872 5.808116 1.559329 0.000000 3.293713 1.268397 4.030189 8.901156 8.752946 1.384473 2.432957 3.650982 8.153056 1.549445 2.550655 0.000000 4.097754 2.852889 6.351916 10.864962 10.819867 1.495181 4.955885 2.467003 10.177388 3.911828 4.383437 2.523794 0.000000 1.809176 3.680900 5.476416 9.000788 8.903525 1.435335 4.436789 1.303834 8.285037 3.021884 2.823918 2.554873 2.366565 0.000000 2.778629 4.897690 3.680089 5.030055 5.031299 4.424544 3.043587 5.355308 4.294192 2.618247 1.514773 3.941951 5.891537 4.165698 0.000000 4.027257 4.322735 7.216737 11.228675 11.163318 2.372430 6.073515 1.503765 10.542681 4.812644 4.953145 3.711212 1.566766 2.263066 6.379694 0.000000 3.698279 5.796924 4.877651 4.178791 4.801295 5.378943 4.002198 6.173072 3.776980 3.795761 2.526898 4.945784 6.761559 5.076770 1.419929 7.223492 0.000000 3.406009 5.582563 3.066220 4.808050 4.186795 5.183271 3.421791 6.056258 3.783953 3.140090 2.565622 4.639239 6.677220 4.890791 1.420134 7.114016 2.450512 0.000000 5.014373 3.759937 1.273144 7.284995 6.659283 4.815043 1.397813 6.722119 6.367574 2.476437 3.520854 3.578309 6.058597 5.457989 3.597081 7.123694 4.613509 3.423314 0.000000 4.843253 7.080198 5.469556 2.772273 3.650586 6.734736 5.010342 7.438925 2.493722 4.985430 3.832011 6.257701 8.142042 6.371527 2.460865 8.560426 1.407374 2.839567 5.325520 0.000000 4.618068 6.902748 3.923400 3.653957 2.780140 6.575869 4.554021 7.338756 2.497915 4.499379 3.853756 6.014203 8.069593 6.220230 2.454551 8.465281 2.828379 1.407353 4.324597 2.469183 0.000000 5.198162 7.536643 5.047522 2.381568 2.381669 7.222153 5.216708 7.927643 1.485288 5.244058 4.322921 6.684759 8.693964 6.835518 2.808906 9.088602 2.420241 2.427035 5.180072 1.411099 1.411515 0.000000 6.439985 4.559802 2.431801 7.685835 7.125300 6.046048 2.463339 8.089378 6.867763 3.821470 4.798280 4.711802 7.172316 6.827545 4.737253 8.376013 5.488923 4.575969 1.500700 6.020848 5.193897 5.869853 0.000000 7.481421 5.642331 2.867488 8.354467 7.485635 7.125695 3.723341 9.120665 7.456811 4.943712 5.990779 5.825198 8.209556 7.889161 5.834143 9.384327 6.644199 5.390620 2.497805 7.018473 5.834775 6.632237 1.418817 0.000000 6.994118 4.759825 3.704226 7.758796 7.581703 6.451882 2.922631 8.576308 7.146401 4.381858 5.167686 5.091675 7.496720 7.316647 5.120291 8.798011 5.563841 5.265600 2.566410 6.089917 5.815515 6.190211 1.420105 2.451574 0.000000 8.811253 6.667985 4.270021 9.045542 8.255880 8.349566 4.898694 10.421587 8.250723 6.218400 7.228523 7.007568 9.363509 9.187824 7.021790 10.617228 7.677178 6.624739 3.803881 7.945325 6.924877 7.578209 2.453078 1.409531 2.827986 0.000000 8.403154 5.943546 4.871743 8.496580 8.340732 7.785499 4.323630 9.951402 7.969405 5.783898 6.564271 6.413855 8.748771 8.703752 6.441614 10.105971 6.764335 6.523278 3.850205 7.137917 6.907609 7.193384 2.454206 2.826746 1.411399 2.449283 0.000000 9.220867 6.798631 5.101177 9.116487 8.661119 8.641247 5.141950 10.797605 8.492026 6.573615 7.476876 7.262011 9.606078 9.551279 7.286617 10.945361 7.733748 7.120252 4.334441 8.003025 7.406836 7.834913 2.834825 2.447512 2.448738 1.415402 1.414432 0.000000 2.861635 3.103721 2.302946 7.699969 7.098690 2.877281 2.079923 4.388865 6.737420 1.109930 2.181188 2.183085 4.248503 3.181697 2.947136 4.964968 4.309510 2.988767 2.503700 5.351957 4.347601 5.340867 3.982549 4.854200 4.849867 6.221400 6.219668 6.804910 0.000000 2.476446 3.566768 4.622817 6.759084 7.116344 2.970789 2.934411 4.137457 6.248779 2.198968 1.104172 2.677763 4.252352 2.989390 2.153823 4.892602 2.586740 3.459461 4.144138 3.992097 4.606815 4.793238 5.236848 6.545327 5.324182 7.680657 6.672850 7.738535 3.086783 0.000000 4.669959 2.945913 6.911497 11.066478 11.224286 2.138640 5.211338 3.148956 10.483257 4.343082 4.703049 2.896706 1.103783 3.046763 6.208364 2.243578 6.897378 7.158355 6.433468 8.302789 8.520659 9.002596 7.413106 8.540421 7.530550 9.604782 8.722903 9.687709 4.902270 4.315572 0.000000 4.833111 2.775797 6.318827 11.503931 11.305460 2.134856 5.100289 3.300069 10.744897 4.209099 5.002931 2.771588 1.101568 3.173743 6.482314 2.253294 7.464568 7.122685 6.053740 8.820760 8.529385 9.267227 7.086598 7.996294 7.486541 9.112416 8.672178 9.417489 4.403559 4.998531 1.787810 0.000000 4.623119 4.863706 7.502123 11.928530 11.685551 3.060070 6.631469 2.132666 11.162610 5.369571 5.673048 4.306332 2.231112 2.950564 7.058380 1.104854 8.019313 7.626061 7.541981 9.319707 8.978756 9.724052 8.812919 9.700409 9.360556 10.951641 10.654962 11.388384 5.320059 5.768033 3.057885 2.437529 0.000000 4.734300 5.030572 8.199484 11.797930 11.898267 3.211028 6.889688 2.132628 11.201531 5.670700 5.656910 4.522981 2.231840 3.056091 7.073430 1.102402 7.763787 7.927618 8.025502 9.110223 9.249148 9.757103 9.233289 10.303026 9.540156 11.501370 10.826732 11.741317 5.939721 5.419496 2.428636 2.960569 1.784282 0.000000 4.804457 2.285682 3.205680 7.954804 7.877142 3.828900 1.025644 6.003028 7.276586 2.114449 3.119529 2.481588 4.876717 4.785438 3.781618 6.164471 4.526122 4.352740 2.087667 5.580313 5.437700 5.951344 2.624020 3.951999 2.649740 4.934377 3.971753 4.944157 2.910129 3.190700 4.940365 4.980298 6.780318 6.890828 0.000000 3.868809 5.696205 5.598708 4.835621 5.771369 5.257930 4.300157 6.019347 4.657781 4.053373 2.717665 4.919203 6.515242 5.001387 2.180402 6.989753 1.095889 3.443171 5.157043 2.166981 3.924252 3.415393 5.973215 7.238401 5.847202 8.218832 7.025581 8.129918 4.766579 2.311958 6.490732 7.305305 7.887094 7.396359 4.612565 0.000000 3.390894 5.301713 2.382208 5.772196 4.836528 4.913349 3.277091 5.834452 4.658012 2.893110 2.793704 4.363171 6.375858 4.687256 2.186335 6.812224 3.445588 1.093492 3.073764 3.932696 2.162603 3.416470 4.368373 5.026313 5.303057 6.353635 6.574737 7.029184 2.375030 3.844950 6.988394 6.685693 7.186989 7.723689 4.290657 4.352499 0.000000 5.700164 7.876753 6.491130 2.425746 3.971200 7.555297 5.891728 8.194070 2.689795 5.924600 4.718608 7.107645 8.907658 7.182604 3.462134 9.311752 2.192795 3.932015 6.256543 1.092806 3.449027 2.169778 6.819753 7.831953 6.715580 8.650146 7.653496 8.574527 6.376597 4.688495 8.971937 9.639990 10.129224 9.773093 6.351302 2.525778 5.025042 0.000000 5.364496 7.592396 4.074584 3.979230 2.439099 7.305247 5.196834 8.036107 2.697280 5.194895 4.749165 6.726763 8.790959 6.947291 3.453884 9.159015 3.920783 2.186820 4.704999 3.449206 1.092707 2.170596 5.491193 5.877550 6.267025 6.933884 7.265403 7.567916 4.852352 5.590489 9.323010 9.167406 9.574782 10.000945 6.125758 5.016659 2.511787 4.334352 0.000000 7.360123 5.880913 2.521713 8.527056 7.396432 7.137386 4.011443 8.994790 7.511696 4.998353 6.086451 5.931534 8.236203 7.804151 5.922845 9.301705 6.885103 5.272130 2.658551 7.243728 5.718201 6.699407 2.164243 1.094808 3.433569 2.189529 3.921233 3.449025 4.664145 6.790483 8.700086 7.976080 9.512940 10.282411 4.436018 7.578131 4.723137 8.138841 5.608332 0.000000 6.499122 4.342032 4.043687 7.455749 7.561514 5.949568 2.639993 8.041076 6.952485 4.015780 4.602762 4.641107 6.984867 6.795283 4.638360 8.278305 4.925172 5.067297 2.812481 5.568901 5.694675 5.907852 2.191721 3.450084 1.096107 3.923352 2.168374 3.435746 4.703711 4.566505 6.907733 7.102196 8.943276 8.936837 2.180638 5.042847 5.259771 6.125269 6.318622 4.342890 0.000000 9.646419 7.564618 4.926838 9.718156 8.748912 9.214389 5.855069 11.247008 8.883207 7.106883 8.150889 7.898949 10.207157 10.034018 7.907501 11.433467 8.605318 7.377234 4.671038 8.802213 7.595767 8.312189 3.444357 2.173712 3.923215 1.095233 3.442088 2.180407 6.991827 8.669160 10.504282 9.890137 11.695224 12.352550 5.946600 9.205799 7.028076 9.518299 7.466800 2.526052 5.018487 0.000000 8.975868 6.408026 5.833286 8.785925 8.882314 8.294053 4.987261 10.465410 8.406686 6.423198 7.082049 6.948806 9.191997 9.237403 6.972338 10.582210 7.112073 7.210799 4.737627 7.467444 7.561901 7.674228 3.445597 3.921945 2.174942 3.442279 1.095284 2.179648 6.989484 7.032962 9.040221 9.165445 11.201675 11.221366 4.490248 7.238491 7.377188 7.851149 8.000712 5.016352 2.491026 4.347831 0.000000 10.303392 7.768461 6.172598 9.834249 9.418037 9.680006 6.214225 11.859889 9.277320 7.653272 8.539025 8.296936 10.599826 10.619304 8.321514 11.970176 8.694152 8.155202 5.429890 8.893786 8.363515 8.723763 3.930381 3.440189 3.440741 2.181632 2.179558 1.095556 7.898001 8.759698 10.638661 10.385298 12.413756 12.746986 5.960967 9.063927 8.089413 9.395225 8.489219 4.357935 4.337409 2.513038 2.510375 0.000000 0.1677974 0.1234515 0.0779806 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= 298 298 298 299 299 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 16962 LenP2D= 51656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.88D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 298 298 301 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1649.19879481556 -1648.37752673805 0.821268077510 -1647.19206200672 1.185464731330 -1649.54586566791 -2.353803661197 -1649.74898723872 -0.203121570807 -1649.78908640327 -0.040099164551 -1649.80600698131 -0.016920578040 -1649.82065648789 -0.014649506575 -1649.82349631021 -0.002839822320 -1649.82367679643 -0.000180486221 -1649.82378176519 -0.000104968764 -1649.82379520697 -0.000013441777 -1649.82380042715 -0.000005220184 -1649.82390476821 -0.000104341059 -1649.82391574891 -0.000010980698 -1649.82390899905 0.000006749855 -1649.82391711777 -0.000008118714 -1649.82391735561 -0.000000237846 -1649.82391741072 -0.000000055107 -1649.82391741450 -0.000000003777 -1649.82391741474 -0.000000000240 -1649.82391741472 0.000000000017 -1649.82391741472 -0.000000000001 -1649.82391741 23 1.645107114606e+03 -9.249273676087e+03 3.262848769507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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. 1.60110685e+00 1.42550442e+00 1.63081289e+00 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 16 8 8 8 8 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 1 1 1 -0.012909363 -0.049546309 -0.017698028 0.009561001 0.035828903 0.006455382 0.011969710 -0.020735032 -0.056787290 -0.021294052 -0.006973781 0.046560277 -0.011396627 -0.008053038 -0.048749044 -0.020363347 0.019080963 0.000297803 -0.008284112 -0.010000724 -0.005388854 0.008619301 -0.010452938 0.001746533 -0.005074468 -0.002233570 -0.001147590 -0.006199664 0.009019451 0.006079953 -0.013310868 0.010473061 0.011841739 0.009209174 -0.041011070 -0.010527223 0.017171345 0.033579557 0.006802900 0.000570377 -0.008850162 0.001786902 0.026509148 0.011858827 -0.000749789 0.017549748 -0.006870822 -0.002176590 -0.004006367 -0.001366318 0.006183360 -0.004725610 -0.002233388 -0.009558371 -0.005950121 0.016181786 0.037503835 -0.002190103 0.000541157 0.019396143 0.003114834 0.000009110 -0.018868903 0.024278009 0.011029914 0.002491982 0.026831271 -0.024131905 -0.002099488 -0.009540784 0.018118592 -0.015265714 -0.012738710 0.004177540 0.024857956 -0.003782240 0.008145123 -0.007837787 -0.004355843 -0.001309791 0.013374285 -0.008625601 0.008502969 0.006014022 -0.005652725 -0.000511447 -0.006734289 -0.000544856 0.001964942 0.005623533 0.002241399 0.006063679 0.004158054 0.001183555 0.005791354 -0.001798588 0.005743388 -0.002324626 -0.003406674 0.004373617 -0.003908408 0.003274568 -0.000162258 0.006210294 0.002033049 0.003166189 0.001015247 0.004796939 0.003683833 0.001733962 -0.003344348 -0.006908194 -0.003200041 0.000049636 -0.006635046 -0.002824136 -0.001296018 0.004264160 -0.004522233 -0.004569842 0.003458485 -0.006693533 0.001437701 -0.002224935 0.004688417 -0.003476231 -0.002295734 -0.000397917 0.006060196 -0.004326915 0.004136340 0.002653914 0.056787290 0.014352199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1649.86353441360 -1649.86355613914 -0.000021725543 -1649.86355488162 0.000001257520 -1649.86355848951 -0.000003607882 -1649.86370680457 -0.000148315060 -1649.86371427198 -0.000007467410 -1649.86370317833 0.000011093644 -1649.86371403237 -0.000010854041 -1649.86371482591 -0.000000793543 -1649.86371489299 -0.000000067073 -1649.86371489347 -0.000000000477 -1649.86371489361 -0.000000000146 -1649.86371489359 0.000000000025 -1649.86371489 13 1.642987014310e+03 -9.148873848993e+03 3.214272959665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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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0.001924 0.049290 0.050500 0.054470 0.071433 0.074879 0.080426 0.086774 0.089852 0.090583 0.093511 0.101489 0.103734 0.116645 0.120829 0.125716 0.127710 0.132373 0.138126 0.142881 0.144532 0.147306 0.151095 0.158162 0.162100 0.162438 0.181122 0.185728 0.187683 0.193653 0.196070 0.204978 0.207228 0.216112 0.219833 0.227376 0.231490 0.235792 0.243684 0.254816 0.260002 0.263352 0.265288 0.269784 0.271549 0.274908 0.277770 0.284231 0.292368 0.298478 0.301015 0.307124 0.310476 0.318334 0.320855 0.327615 0.331098 0.332779 0.338062 0.338849 0.345339 0.348499 0.354818 0.358277 0.359992 0.362626 0.369644 0.371547 0.376322 0.384988 0.388125 0.391194 0.398341 0.398571 0.401146 0.406224 0.409651 0.415690 0.419037 0.426120 0.433939 0.445302 0.446370 0.452089 0.456710 0.462003 0.472348 0.478079 0.483580 0.500214 0.507894 0.515061 0.522297 0.529243 0.535218 0.549288 0.555922 0.563019 0.577959 0.581165 0.590236 0.594363 0.595531 0.602969 0.610547 0.621080 0.627801 0.635196 0.646168 0.649416 0.654910 0.658357 0.668965 0.677781 0.687607 0.696740 0.705325 0.721615 0.734627 0.736643 0.763803 0.765441 0.782102 0.786917 0.799777 0.818549 0.832017 0.842771 0.851025 0.860920 0.875265 0.884136 0.890987 0.899058 0.901022 0.905881 0.912884 0.929817 0.935134 0.936568 0.947786 0.954922 0.967727 0.988014 1.001051 1.022126 1.033605 1.035145 1.046217 1.055920 1.057066 1.079459 1.103010 1.132104 1.143321 1.157390 1.165804 1.181695 1.189729 1.224240 1.253827 1.288978 1.299360 1.311204 1.347350 1.362901 1.368910 1.384519 1.469935 1.474365 1.496650 1.540825 1.552228 1.664976 1.725886 1.739966 5.111411 5.129189 5.231150 7.443316 22.259550 22.299494 22.404253 22.439213 22.481246 22.494385 22.507233 22.537495 22.546621 22.579603 22.580795 22.586338 22.618419 22.647976 22.653686 22.666671 22.700424 22.752156 22.759287 31.340338 31.455684 31.500580 31.534586 41.446352 41.517650 41.551121 41.564212 191.700954 121.095881 29.116752 29.116869 29.117430 29.117295 22.046822 22.044277 22.044683 22.046852 15.956365 15.956814 15.955757 15.956785 15.956754 15.954540 15.957981 15.954849 15.957359 15.953945 15.954389 15.953877 15.953560 15.953519 15.954679 15.956064 15.955813 15.955648 15.954573 18.392954 17.452877 17.460364 17.473630 2.498108 2.322570 2.432939 2.819974 2.035420 2.091846 2.122324 1.578601 1.539543 1.699679 1.787241 1.705462 1.636666 1.733460 1.673005 1.847892 1.932282 1.766269 1.888520 1.624923 1.529510 1.666304 1.495508 1.464286 1.576947 1.501816 1.986370 1.488976 1.314027 1.218819 1.704416 1.513819 1.527800 1.732879 1.713828 1.827069 1.518307 1.469423 1.458841 1.386696 1.343930 1.563115 1.428830 1.413949 1.218410 2.079633 1.654492 1.488433 1.238216 1.767156 1.248323 1.584174 1.508761 1.274051 1.489461 1.501840 1.757333 1.425413 2.240413 1.508790 1.473903 2.122660 2.242495 1.928439 1.299159 1.320297 2.543730 1.916578 2.166990 2.149800 2.082407 2.430217 1.722645 2.052873 1.526462 2.008793 1.388543 1.974224 2.087835 1.909651 2.345918 2.222336 1.517100 1.976191 1.391857 1.583116 1.604354 1.507043 1.892526 1.768553 1.390327 1.631675 1.790457 1.369817 1.422438 1.350354 1.535328 1.480614 1.569164 1.589477 1.914770 1.824513 1.452110 1.833768 2.067533 1.909962 1.786447 1.734571 1.578463 1.586329 1.441808 1.425915 1.380751 1.378818 1.394815 1.730914 1.442077 1.444062 1.524118 1.494672 1.998599 1.468862 1.398341 1.503928 1.902099 1.732132 1.509162 1.436898 1.805728 1.923225 1.522571 1.756955 1.699270 1.414990 1.453180 1.957550 1.997285 2.033854 1.543219 2.018449 2.106374 1.648762 1.749526 1.817077 1.926099 2.118024 2.013752 1.845880 1.934641 1.944194 1.967468 1.926423 1.799179 2.054069 2.026074 1.967822 1.938514 2.069651 2.373373 2.364109 2.275108 2.045707 2.132126 2.064455 1.839464 2.112273 1.805368 2.370292 2.705084 2.703403 2.438315 2.207057 2.244827 2.184890 2.555919 2.055136 2.237696 2.177569 2.601179 2.331780 2.281614 2.111573 2.920244 2.382715 3.260552 2.358126 2.250835 2.080721 2.123125 2.209007 2.267599 2.278413 2.552306 2.560680 2.431547 2.378932 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O 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 H H H 0.413834 -0.179983 -0.246077 -0.200038 -0.194883 -0.139560 -0.385822 -0.002167 0.035986 -0.137993 -0.868150 0.150672 -0.374232 -0.219087 0.681914 -0.516660 -0.458512 -0.312679 0.185810 -0.367062 -0.388303 0.376160 0.298919 -0.363042 -0.376222 -0.227176 -0.250451 -0.231396 0.327262 0.323531 0.254688 0.265534 0.248467 0.247000 0.309704 0.252351 0.271001 0.290982 0.294318 0.277027 0.220145 0.239837 0.234999 0.239353 0.00000 -14.21342 -14.08413 -14.04657 -14.01855 -10.04165 -10.02053 -10.02025 -9.98709 -9.98457 -9.98180 -9.96866 -9.95926 -9.95540 -9.94492 -9.94363 -9.94187 -9.93622 -9.93600 -9.93003 -9.92627 -9.92545 -9.92286 -9.92179 -7.73120 -5.75458 -5.74970 -5.74010 -1.11194 -0.99563 -0.96581 -0.95664 -0.94126 -0.87128 -0.84295 -0.82768 -0.79711 -0.78829 -0.74980 -0.72209 -0.71319 -0.70621 -0.69393 -0.69048 -0.65973 -0.62523 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0.81402 0.75188 0.56023 0.83293 0.85584 0.92136 0.18565 0.17679 0.08696 1.17441 0.81414 0.75607 0.52896 0.82884 0.85029 0.92627 0.16231 0.14320 0.03948 1.17441 0.81413 0.75560 0.52377 0.82417 0.83984 0.94085 0.12431 0.09656 0.13975 1.17444 0.81415 0.75945 0.52638 0.82904 0.85074 0.91441 0.19476 0.18071 -0.02107 0.49777 0.19001 0.51226 0.17692 0.51214 0.23085 0.51074 0.22587 0.51149 0.24007 0.51237 0.23955 0.48517 0.18011 0.51456 0.24122 0.50826 0.19553 0.50640 0.20573 0.50599 0.20118 0.51002 0.21690 0.51655 0.25354 0.51507 0.24967 0.51531 0.25233 0.51509 0.24963 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 S O O O O 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 H H H 0.335108 -0.243445 -0.293320 -0.207607 -0.201727 -0.168617 -0.417646 -0.020206 0.028018 -0.104714 -0.738661 0.127814 -0.346376 -0.145914 0.619168 -0.501166 -0.411624 -0.325940 0.198783 -0.361744 -0.381710 0.375598 0.262227 -0.337572 -0.360041 -0.223978 -0.233401 -0.223019 0.312224 0.310822 0.257009 0.263398 0.248434 0.248086 0.334727 0.244229 0.296208 0.287871 0.292821 0.273073 0.229908 0.235257 0.232360 0.235282 0.00000 1.78877037e+00 1.86164630e+00 1.39492611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5466 4.7318 3.5455 7.4587 -173.6031 -183.8977 -162.2590 -20.2638 0.1830 -3.2367 -0.3498 -10.6444 10.9943 -20.2638 0.1830 -3.2367 190.1792 172.6020 17.2151 -58.4998 224.3789 22.3133 -23.4261 25.6970 4.0557 -14.6946 -9274.7054 -7151.9703 -929.1018 -204.1167 -0.4088 -470.2772 -74.6905 -84.5766 -49.9044 -3251.0038 -1745.1287 -1256.4495 -94.3381 -43.8712 -23.8459 0 -1649.8637149 8.013E-9 3.399E-5 -0.2601002,-7.9138856,8.1739858,-15.0656257,0.1360208,-2.4064094 C01 [X(C19H16N4O4S1)] 1.7887704 1.8616463 1.3949261 @ -0.000015948 -0.000032272 -0.000012083 -0.000000190 -0.000053147 -0.000021370 0.000003814 -0.000007941 -0.000029611 0.000036912 0.000043069 -0.000053201 0.000051694 0.000001932 0.000075485 -0.000041397 -0.000163854 -0.000002462 -0.000002440 0.000042554 -0.000079783 -0.000000733 -0.000041000 -0.000029282 -0.000142915 -0.000073552 -0.000038385 -0.000026003 0.000049556 -0.000040354 -0.000018260 -0.000012755 0.000028104 -0.000020997 0.000095833 0.000035287 0.000062686 0.000008782 -0.000005459 0.000010285 0.000113927 0.000039573 0.000007727 -0.000000835 0.000000567 0.000003244 0.000052205 0.000015276 0.000016302 0.000000610 0.000009294 0.000011047 0.000008043 -0.000005402 0.000043417 -0.000051198 0.000077012 -0.000026745 -0.000004272 -0.000026935 -0.000023515 -0.000016829 0.000019258 0.000069885 0.000035148 0.000009505 -0.000027708 0.000045375 -0.000001969 0.000025487 -0.000026717 0.000008816 0.000017323 -0.000017757 -0.000024976 -0.000005214 0.000005837 -0.000003985 -0.000007463 0.000005725 0.000007213 -0.000000098 0.000002432 0.000002055 -0.000012854 -0.000009497 0.000009361 0.000005876 -0.000003525 0.000004487 -0.000000342 -0.000004086 0.000005119 -0.000004117 0.000006087 0.000010383 0.000006336 -0.000000771 0.000003200 0.000006380 -0.000004235 0.000004103 -0.000000415 -0.000014466 0.000011509 -0.000005233 -0.000001464 0.000000858 0.000001258 0.000003159 -0.000000902 0.000007176 0.000001395 0.000007911 0.000005067 0.000006287 -0.000007394 -0.000003316 0.000005594 -0.000002789 -0.000003106 0.000003099 0.000008156 -0.000000492 0.000001426 -0.000002722 -0.000000627 -0.000000116 0.000000255 -0.000001788 0.000002216 -0.000003725 380.29269999999974 AuxInfo=1/0/N:28,26,27,24,25,17,18,20,21,16,13,15,23,22,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s17;s18;s9s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178428 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H16N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.29269999999974 0 1 AuxInfo=1/0/N:28,26,27,24,25,17,18,20,21,16,13,15,23,22,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s17;s18;s9s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8161.inp" -scrdir="/scratch/" chk=000178428-Freq.chk nprocshared=4 mem=7GB #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 000178428 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 32 16 16 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 (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| 0.000165 0.000047 0.108806 0.026139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.024187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2641.7501645345 320 748 320 103 103 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 44 44 44 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 0 380.29269999999974 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1.937606 3.613409 3.752854 6.505899 6.522485 2.928692 2.529541 4.077872 5.808115 1.559329 0.000000 3.293713 1.268397 4.030189 8.901156 8.752946 1.384473 2.432956 3.650983 8.153055 1.549445 2.550655 0.000000 4.097754 2.852889 6.351915 10.864962 10.819867 1.495181 4.955884 2.467003 10.177388 3.911829 4.383437 2.523794 0.000000 1.809176 3.680900 5.476416 9.000788 8.903525 1.435335 4.436789 1.303835 8.285036 3.021884 2.823918 2.554873 2.366566 0.000000 2.778629 4.897689 3.680089 5.030055 5.031300 4.424543 3.043587 5.355308 4.294192 2.618247 1.514772 3.941950 5.891537 4.165697 0.000000 4.027257 4.322734 7.216737 11.228674 11.163318 2.372430 6.073514 1.503765 10.542680 4.812644 4.953144 3.711212 1.566766 2.263066 6.379693 0.000000 3.698280 5.796924 4.877652 4.178790 4.801295 5.378943 4.002199 6.173072 3.776979 3.795761 2.526899 4.945784 6.761559 5.076771 1.419929 7.223492 0.000000 3.406009 5.582562 3.066221 4.808050 4.186795 5.183270 3.421791 6.056258 3.783953 3.140090 2.565622 4.639239 6.677219 4.890790 1.420135 7.114015 2.450512 0.000000 5.014373 3.759937 1.273143 7.284995 6.659283 4.815043 1.397813 6.722119 6.367574 2.476437 3.520854 3.578309 6.058597 5.457989 3.597082 7.123693 4.613510 3.423314 0.000000 4.843253 7.080198 5.469556 2.772273 3.650586 6.734736 5.010342 7.438925 2.493723 4.985430 3.832011 6.257700 8.142042 6.371526 2.460865 8.560425 1.407373 2.839567 5.325521 0.000000 4.618068 6.902749 3.923401 3.653957 2.780139 6.575869 4.554021 7.338757 2.497914 4.499379 3.853757 6.014203 8.069594 6.220230 2.454552 8.465281 2.828379 1.407354 4.324597 2.469184 0.000000 5.198162 7.536644 5.047522 2.381568 2.381669 7.222153 5.216708 7.927644 1.485287 5.244058 4.322921 6.684759 8.693965 6.835518 2.808906 9.088602 2.420241 2.427035 5.180073 1.411100 1.411515 0.000000 6.439985 4.559802 2.431801 7.685834 7.125300 6.046048 2.463340 8.089378 6.867763 3.821469 4.798280 4.711802 7.172316 6.827546 4.737253 8.376013 5.488923 4.575969 1.500701 6.020848 5.193897 5.869853 0.000000 7.481421 5.642331 2.867488 8.354467 7.485635 7.125695 3.723342 9.120665 7.456811 4.943712 5.990778 5.825198 8.209555 7.889161 5.834142 9.384326 6.644199 5.390620 2.497804 7.018473 5.834775 6.632237 1.418817 0.000000 6.994118 4.759825 3.704226 7.758796 7.581702 6.451882 2.922632 8.576308 7.146401 4.381858 5.167686 5.091676 7.496720 7.316647 5.120291 8.798011 5.563841 5.265601 2.566410 6.089916 5.815515 6.190211 1.420105 2.451574 0.000000 8.811253 6.667985 4.270021 9.045542 8.255880 8.349566 4.898695 10.421588 8.250723 6.218401 7.228523 7.007569 9.363509 9.187825 7.021790 10.617228 7.677179 6.624739 3.803881 7.945325 6.924878 7.578210 2.453078 1.409531 2.827987 0.000000 8.403153 5.943546 4.871742 8.496579 8.340732 7.785499 4.323630 9.951402 7.969405 5.783898 6.564270 6.413855 8.748771 8.703752 6.441614 10.105970 6.764335 6.523278 3.850205 7.137917 6.907609 7.193384 2.454205 2.826746 1.411398 2.449283 0.000000 9.220867 6.798631 5.101177 9.116487 8.661119 8.641247 5.141950 10.797606 8.492027 6.573615 7.476876 7.262011 9.606078 9.551279 7.286617 10.945361 7.733748 7.120252 4.334441 8.003026 7.406836 7.834913 2.834825 2.447512 2.448738 1.415401 1.414432 0.000000 2.861635 3.103720 2.302945 7.699969 7.098689 2.877281 2.079922 4.388866 6.737420 1.109930 2.181188 2.183085 4.248503 3.181697 2.947135 4.964968 4.309510 2.988766 2.503700 5.351957 4.347601 5.340867 3.982549 4.854199 4.849866 6.221400 6.219667 6.804910 0.000000 2.476446 3.566769 4.622817 6.759083 7.116344 2.970789 2.934411 4.137457 6.248778 2.198968 1.104171 2.677763 4.252353 2.989390 2.153822 4.892602 2.586741 3.459460 4.144138 3.992096 4.606815 4.793238 5.236848 6.545327 5.324182 7.680657 6.672849 7.738535 3.086782 0.000000 4.669959 2.945913 6.911496 11.066478 11.224286 2.138641 5.211338 3.148955 10.483257 4.343082 4.703049 2.896706 1.103782 3.046763 6.208364 2.243578 6.897379 7.158355 6.433468 8.302789 8.520660 9.002596 7.413106 8.540421 7.530550 9.604783 8.722903 9.687709 4.902270 4.315572 0.000000 4.833111 2.775796 6.318826 11.503931 11.305460 2.134857 5.100289 3.300070 10.744896 4.209099 5.002930 2.771588 1.101568 3.173744 6.482313 2.253294 7.464568 7.122685 6.053739 8.820759 8.529386 9.267227 7.086598 7.996293 7.486541 9.112416 8.672177 9.417488 4.403559 4.998531 1.787809 0.000000 4.623120 4.863706 7.502123 11.928530 11.685551 3.060070 6.631469 2.132667 11.162611 5.369571 5.673048 4.306332 2.231112 2.950565 7.058380 1.104855 8.019314 7.626061 7.541982 9.319707 8.978757 9.724052 8.812920 9.700409 9.360556 10.951642 10.654962 11.388385 5.320060 5.768033 3.057884 2.437530 0.000000 4.734300 5.030572 8.199483 11.797929 11.898267 3.211029 6.889687 2.132627 11.201530 5.670700 5.656910 4.522981 2.231840 3.056091 7.073429 1.102402 7.763787 7.927618 8.025502 9.110223 9.249148 9.757103 9.233290 10.303026 9.540156 11.501371 10.826732 11.741317 5.939722 5.419496 2.428636 2.960570 1.784282 0.000000 4.804457 2.285682 3.205680 7.954804 7.877142 3.828900 1.025645 6.003029 7.276586 2.114449 3.119529 2.481589 4.876718 4.785439 3.781618 6.164471 4.526123 4.352740 2.087668 5.580313 5.437701 5.951344 2.624020 3.951998 2.649739 4.934377 3.971752 4.944156 2.910129 3.190700 4.940366 4.980298 6.780319 6.890829 0.000000 3.868810 5.696205 5.598709 4.835620 5.771368 5.257930 4.300157 6.019347 4.657781 4.053373 2.717665 4.919203 6.515243 5.001387 2.180402 6.989753 1.095889 3.443172 5.157043 2.166980 3.924252 3.415393 5.973215 7.238401 5.847202 8.218833 7.025581 8.129918 4.766579 2.311958 6.490733 7.305305 7.887095 7.396359 4.612565 0.000000 3.390893 5.301713 2.382208 5.772196 4.836528 4.913348 3.277091 5.834453 4.658012 2.893109 2.793704 4.363171 6.375858 4.687255 2.186335 6.812223 3.445588 1.093491 3.073765 3.932695 2.162603 3.416470 4.368373 5.026313 5.303057 6.353635 6.574737 7.029185 2.375030 3.844950 6.988394 6.685693 7.186989 7.723689 4.290657 4.352499 0.000000 5.700164 7.876753 6.491131 2.425745 3.971199 7.555297 5.891728 8.194070 2.689794 5.924600 4.718608 7.107645 8.907658 7.182604 3.462134 9.311751 2.192794 3.932015 6.256544 1.092805 3.449027 2.169778 6.819753 7.831953 6.715580 8.650146 7.653496 8.574527 6.376597 4.688495 8.971937 9.639990 10.129224 9.773093 6.351303 2.525777 5.025041 0.000000 5.364495 7.592396 4.074585 3.979230 2.439099 7.305247 5.196833 8.036107 2.697280 5.194895 4.749165 6.726763 8.790959 6.947291 3.453885 9.159015 3.920782 2.186820 4.704999 3.449206 1.092707 2.170595 5.491192 5.877550 6.267025 6.933884 7.265403 7.567916 4.852352 5.590488 9.323009 9.167405 9.574783 10.000945 6.125757 5.016659 2.511787 4.334351 0.000000 7.360123 5.880912 2.521713 8.527056 7.396432 7.137385 4.011443 8.994790 7.511696 4.998353 6.086450 5.931533 8.236203 7.804151 5.922845 9.301704 6.885103 5.272130 2.658551 7.243728 5.718201 6.699407 2.164243 1.094808 3.433569 2.189530 3.921233 3.449026 4.664144 6.790483 8.700086 7.976079 9.512940 10.282410 4.436018 7.578131 4.723137 8.138841 5.608332 0.000000 6.499122 4.342032 4.043687 7.455748 7.561514 5.949568 2.639994 8.041077 6.952485 4.015780 4.602762 4.641107 6.984867 6.795284 4.638361 8.278305 4.925172 5.067297 2.812482 5.568901 5.694676 5.907852 2.191721 3.450085 1.096107 3.923353 2.168373 3.435746 4.703711 4.566505 6.907733 7.102196 8.943277 8.936837 2.180637 5.042847 5.259772 6.125269 6.318622 4.342890 0.000000 9.646419 7.564618 4.926838 9.718156 8.748913 9.214389 5.855069 11.247008 8.883208 7.106883 8.150888 7.898949 10.207157 10.034018 7.907501 11.433467 8.605318 7.377235 4.671038 8.802214 7.595768 8.312189 3.444357 2.173713 3.923216 1.095233 3.442088 2.180407 6.991827 8.669160 10.504282 9.890136 11.695224 12.352550 5.946600 9.205799 7.028077 9.518299 7.466801 2.526052 5.018487 0.000000 8.975869 6.408026 5.833286 8.785926 8.882315 8.294054 4.987262 10.465410 8.406687 6.423198 7.082048 6.948806 9.191997 9.237403 6.972339 10.582210 7.112074 7.210800 4.737628 7.467445 7.561902 7.674229 3.445598 3.921946 2.174942 3.442279 1.095285 2.179649 6.989484 7.032962 9.040222 9.165444 11.201676 11.221366 4.490248 7.238491 7.377188 7.851150 8.000713 5.016352 2.491026 4.347832 0.000000 10.303392 7.768461 6.172598 9.834249 9.418038 9.680006 6.214226 11.859890 9.277321 7.653272 8.539025 8.296936 10.599827 10.619304 8.321514 11.970176 8.694153 8.155203 5.429890 8.893786 8.363515 8.723763 3.930381 3.440189 3.440741 2.181632 2.179559 1.095556 7.898001 8.759699 10.638662 10.385298 12.413756 12.746986 5.960967 9.063927 8.089413 9.395225 8.489219 4.357936 4.337410 2.513038 2.510376 0.000000 C19H16N4O4S 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 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,24,25,17,18,20,21,16,13,15,23,22,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s17;s18;s9s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1677974 0.1234515 0.0779806 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= 20910 NPrTT= 107588 LenC2= 16962 LenP2D= 51656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.88D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 298 298 300 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1649.24029961794 -1648.23540926637 1.004890351574 -1647.21434231198 1.021066954384 -1649.49579001010 -2.281447698120 -1649.74776227759 -0.251972267484 -1649.59499343052 0.152768847069 -1649.77410759127 -0.179114160755 -1649.86000825555 -0.085900664277 -1649.86071984150 -0.000711585948 -1649.86348043010 -0.002760588597 -1649.86360595115 -0.000125521051 -1649.86361140685 -0.000005455704 -1649.86369083108 -0.000079424231 -1649.86369859354 -0.000007762457 -1649.86368866943 0.000009924110 -1649.86369884169 -0.000010172263 -1649.86370041771 -0.000001576019 -1649.86370048992 -0.000000072208 -1649.86370049319 -0.000000003267 -1649.86370049339 -0.000000000207 -1649.86370049342 -0.000000000028 -1649.86370049349 -0.000000000073 -1649.86370049 22 1.642987067615e+03 -9.148874066544e+03 3.214273133901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 939524096 MDV= 939313255 LenX= 939313255 LenY= 939210414 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523332 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= 690000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 7.59D+02 1.32D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 6.44D+02 6.86D+00. 132 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.24D+00 9.79D-02. 132 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.49D-03 2.65D-03. 120 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 3.90D-07 4.28D-05. 27 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 3.51D-11 9.04D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 9.71D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 678 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.893 -7.398 256.598 3.020 2.325 211.552 618.257 -31.001 452.951 17.294 3.684 546.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7990.600S 2017-09-13T20:34:32.000+02:00 -88.13034 -18.80294 -18.80269 -18.77699 -18.75327 -14.21341 -14.08413 -14.04657 -14.01854 -10.04165 -10.02052 -10.02025 -9.98709 -9.98457 -9.98180 -9.96866 -9.95925 -9.95540 -9.94492 -9.94362 -9.94187 -9.93622 -9.93600 -9.93004 -9.92627 -9.92546 -9.92286 -9.92179 -7.73120 -5.75457 -5.74970 -5.74010 -1.11194 -0.99563 -0.96581 -0.95664 -0.94126 -0.87128 -0.84295 -0.82767 -0.79711 -0.78829 -0.74980 -0.72209 -0.71319 -0.70621 -0.69393 -0.69048 -0.65973 -0.62523 -0.60298 -0.59136 -0.58899 -0.57869 -0.56262 -0.55095 -0.54232 -0.51973 -0.50189 -0.49879 -0.48235 -0.47529 -0.47087 -0.46937 -0.45898 -0.45127 -0.44418 -0.42902 -0.42625 -0.42407 -0.41818 -0.40987 -0.40954 -0.40012 -0.39838 -0.39436 -0.39096 -0.38643 -0.37534 -0.37398 -0.36811 -0.36283 -0.35672 -0.34977 -0.33939 -0.33554 -0.32865 -0.32535 -0.32400 -0.31699 -0.27225 -0.26377 -0.26162 -0.25924 -0.25890 -0.25429 -0.24642 -0.24342 -0.24072 -0.23881 -0.23646 -0.22579 -0.22337 -0.14246 -0.08919 -0.08669 -0.07123 -0.06757 -0.05537 -0.03937 -0.02458 -0.00652 0.00193 0.04929 0.05051 0.05447 0.07143 0.07488 0.08043 0.08678 0.08985 0.09059 0.09351 0.10149 0.10374 0.11665 0.12083 0.12572 0.12771 0.13237 0.13813 0.14289 0.14453 0.14731 0.15110 0.15817 0.16210 0.16244 0.18112 0.18575 0.18769 0.19366 0.19608 0.20498 0.20724 0.21612 0.21984 0.22738 0.23153 0.23580 0.24369 0.25483 0.26001 0.26337 0.26529 0.26979 0.27155 0.27492 0.27779 0.28424 0.29237 0.29847 0.30102 0.30714 0.31048 0.31834 0.32086 0.32762 0.33110 0.33278 0.33807 0.33885 0.34535 0.34850 0.35482 0.35829 0.36001 0.36263 0.36964 0.37155 0.37633 0.38500 0.38814 0.39119 0.39834 0.39857 0.40114 0.40622 0.40965 0.41569 0.41904 0.42612 0.43394 0.44530 0.44636 0.45209 0.45670 0.46201 0.47235 0.47809 0.48359 0.50022 0.50790 0.51506 0.52229 0.52924 0.53522 0.54928 0.55593 0.56301 0.57796 0.58116 0.59023 0.59436 0.59553 0.60297 0.61055 0.62108 0.62780 0.63519 0.64617 0.64943 0.65492 0.65836 0.66897 0.67778 0.68762 0.69674 0.70533 0.72161 0.73463 0.73666 0.76382 0.76545 0.78211 0.78692 0.79980 0.81856 0.83202 0.84280 0.85103 0.86092 0.87527 0.88414 0.89099 0.89906 0.90102 0.90589 0.91289 0.92982 0.93513 0.93656 0.94779 0.95493 0.96774 0.98801 1.00106 1.02213 1.03360 1.03514 1.04622 1.05593 1.05707 1.07946 1.10302 1.13211 1.14333 1.15740 1.16581 1.18171 1.18974 1.22426 1.25384 1.28900 1.29936 1.31121 1.34738 1.36292 1.36891 1.38455 1.46994 1.47437 1.49666 1.54083 1.55223 1.66496 1.72589 1.73997 5.11142 5.12919 5.23116 7.44332 22.25955 22.29950 22.40425 22.43921 22.48125 22.49439 22.50724 22.53749 22.54663 22.57960 22.58080 22.58634 22.61842 22.64798 22.65369 22.66667 22.70043 22.75216 22.75929 31.34034 31.45568 31.50058 31.53459 41.44635 41.51765 41.55112 41.56421 191.70096 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 S O O O O 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 H H H 0.335108 -0.243461 -0.293367 -0.207608 -0.201728 -0.168672 -0.417737 -0.020212 0.028019 -0.104824 -0.738776 0.127942 -0.346378 -0.145907 0.619476 -0.501148 -0.411583 -0.326226 0.198998 -0.361755 -0.381647 0.375546 0.262172 -0.337595 -0.359989 -0.223974 -0.233407 -0.223011 0.312234 0.310843 0.257009 0.263397 0.248432 0.248081 0.334736 0.244223 0.296252 0.287864 0.292793 0.273078 0.229901 0.235259 0.232363 0.235280 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 28 S O O O O N N N N C C C C C C C C C C C C C C C C C C C 0.335108 -0.243461 -0.293367 -0.207608 -0.201728 -0.168672 -0.083001 -0.020212 0.028019 0.207411 -0.427932 0.127942 0.174028 -0.145907 0.619476 -0.004635 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