Gaussian 09 GINC-KIMIK2065 CBGUSER 000278216 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.27919999999983 0 1 AuxInfo=1/0/N:15,14,13,12,10,9,7,11,16,17,6,5,4,8,3,1,2/E:(9,10)(16,17)/rA:41SSOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s6;s4;s5;s7s8;s9;s10s12;s4;s5;s1;s2s16;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24703.inp" -scrdir="/scratch/" chk=000278216.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278216 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 32 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 8 16 8 17 6 37 5 6 9 14 7 10 15 8 18 11 19 20 11 12 21 22 13 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 17 38 39 40 41 1.82 1.8212 1.8416 1.8269 1.4367 0.9805 1.5708 1.5662 1.5455 1.542 1.5505 1.5527 1.5432 1.5351 1.1196 1.5336 1.1091 1.106 1.5148 1.5317 1.1064 1.1088 1.5324 1.1076 1.1057 1.1126 1.1116 1.5332 1.1061 1.1067 1.1061 1.1072 1.0952 1.0929 1.0987 1.0943 1.0951 1.0952 1.5069 1.1087 1.108 1.1085 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 8 8 6 5 5 5 6 6 9 4 4 4 7 7 10 3 3 3 4 4 8 5 5 5 11 11 19 1 1 1 2 2 6 4 4 4 12 12 21 5 5 5 13 13 23 7 7 7 8 8 25 9 9 9 13 13 27 10 10 10 12 12 29 4 4 4 31 31 32 5 5 5 34 34 35 1 1 1 17 17 38 2 2 2 16 16 40 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 37 6 9 14 9 14 14 7 10 15 10 15 15 4 8 18 8 18 18 11 19 20 19 20 20 2 6 11 6 11 11 12 21 22 21 22 22 13 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 38 39 38 39 39 16 40 41 40 41 41 99.3805 101.3165 109.8187 109.1003 110.5883 111.6041 110.6787 106.1435 108.6437 109.5147 110.0897 111.68 109.2845 108.9534 107.264 106.2648 108.1645 108.4038 116.6413 107.9154 109.1757 113.0422 109.3552 109.6605 109.8896 109.1807 105.4319 105.4706 112.7422 109.2169 105.6551 109.6135 113.7292 112.6507 110.4463 108.8983 108.7353 110.7425 105.1028 113.7558 108.9127 109.4814 109.0764 109.6149 105.6819 111.7709 109.2722 109.6215 110.2616 111.0667 104.5955 110.6201 109.6791 110.3169 110.1248 110.1076 105.8876 111.1668 109.6916 110.0849 110.0909 109.7901 105.882 111.2022 112.8331 110.0279 107.6597 107.4462 107.4482 112.1066 111.7936 111.093 107.3243 107.125 107.1224 107.315 109.5709 107.3511 112.8666 112.5658 107.026 108.3531 108.9241 107.4007 112.2006 112.599 107.207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 16 16 16 8 8 8 17 17 17 8 8 8 37 37 37 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 9 9 9 4 4 4 10 10 10 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 7 7 7 10 10 10 3 3 3 4 4 4 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 2 2 2 6 6 6 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 1 1 1 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 16 16 16 8 8 8 17 17 17 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 2 6 11 17 38 39 1 6 11 16 40 41 4 8 18 7 10 15 7 10 15 7 10 15 3 8 18 3 8 18 3 8 18 12 21 22 12 21 22 12 21 22 31 32 33 31 32 33 31 32 33 11 19 20 11 19 20 11 19 20 13 23 24 13 23 24 13 23 24 34 35 36 34 35 36 34 35 36 1 2 11 1 2 11 1 2 11 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 10 29 30 10 29 30 10 29 30 2 40 41 2 40 41 2 40 41 -23.7306 91.0794 -141.4615 42.1441 -80.7318 163.3777 2.799 -116.8137 120.2624 24.8568 -97.4591 146.7446 155.2157 -78.8173 39.4441 -54.0992 -174.2786 66.6791 67.8574 -52.322 -171.3643 -171.0747 68.746 -50.2964 169.2975 48.6551 -74.6015 47.3955 -73.2469 163.4965 -70.3132 169.0444 45.7877 56.0236 -65.7805 179.2874 177.048 55.2439 -59.6883 -66.7847 171.4112 56.4791 -62.4946 58.5955 178.5793 178.7531 -60.1568 59.827 59.6986 -179.2114 -59.2276 60.1494 -62.6205 -177.7708 -179.1806 58.0495 -57.1008 -62.2701 174.96 59.8097 52.8844 -69.0036 175.8915 -67.434 170.678 55.5731 174.5916 52.7036 -62.4014 -56.2698 64.2982 -176.0929 64.8352 -174.5968 -54.9879 -176.9752 -56.4072 63.2017 -40.0037 74.6948 -165.041 79.6248 -165.6767 -45.4126 -157.7714 -43.0729 77.1912 -55.7864 66.5362 -179.3806 66.6858 -170.9915 -56.9084 -178.1347 -55.812 58.2711 -80.1768 158.0687 42.598 164.7298 42.9753 -72.4955 46.7237 -75.0308 169.4984 -57.2092 -178.8768 64.8638 65.5588 -56.1089 -172.3683 -179.4394 58.8929 -57.3664 -54.5868 -176.5801 67.2945 67.2105 -54.7828 -170.9082 -177.5208 60.4859 -55.6395 55.1404 176.9013 -66.9123 176.5451 -61.694 54.4924 -67.0553 54.7056 170.892 -42.8033 77.4911 -161.4476 78.0122 -161.6933 -40.6321 -160.6971 -40.4027 80.6586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 60458 LenC2= 11725 LenP2D= 37562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00277 0.00421 0.00470 0.00540 0.00602 0.00624 0.00681 0.00944 0.01341 0.01550 0.02255 0.02342 0.02778 0.03510 0.04038 0.04139 0.04260 0.04349 0.04593 0.04630 0.04649 0.04766 0.04781 0.04889 0.04930 0.05171 0.05238 0.05313 0.05458 0.05531 0.05559 0.05575 0.05683 0.05710 0.05775 0.05873 0.06622 0.06844 0.06927 0.07702 0.07966 0.07976 0.07985 0.08123 0.08402 0.08430 0.08607 0.08725 0.08991 0.09430 0.09642 0.10190 0.10984 0.11114 0.11191 0.11996 0.12157 0.12432 0.12841 0.13443 0.15223 0.15827 0.15929 0.15983 0.16001 0.16031 0.16076 0.16157 0.16419 0.17652 0.18933 0.19574 0.20448 0.21743 0.23036 0.23444 0.24149 0.24516 0.26006 0.26689 0.26920 0.27313 0.28227 0.28312 0.28445 0.28757 0.28875 0.28938 0.30269 0.30653 0.31490 0.31708 0.32330 0.32482 0.32693 0.32715 0.32752 0.32771 0.32846 0.32856 0.32888 0.32917 0.32993 0.33016 0.33022 0.33045 0.33057 0.33791 0.33860 0.34204 0.34230 0.34333 0.34412 0.34622 0.39624 0.50636 RFO step: Lambda=-4.96087681D-07. 1 2 3 0.00183788 0.00000287 0.00000000 0.00000239 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.61147 3.55573 3.69143 3.57746 2.76894 1.88319 3.01306 2.96508 2.95564 2.94391 2.95267 2.95735 2.94388 2.94442 2.10972 2.92407 2.09148 2.09434 2.91002 2.91914 2.08643 2.08850 2.91878 2.09623 2.09712 2.09040 2.08598 2.91742 2.09294 2.09476 2.09333 2.09539 2.08617 2.08820 2.08415 2.08747 2.08616 2.09225 2.89374 2.08053 2.08615 2.08041 2.08677 1.68250 1.71804 1.84460 1.90440 1.93798 1.94324 1.93684 1.84805 1.89156 1.91722 1.92705 1.96253 1.90534 1.89529 1.85469 1.89281 1.95096 1.89436 2.05624 1.85082 1.80875 1.97790 1.92676 1.89674 1.90174 1.89976 1.85686 1.84878 2.03023 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0.48447 -1.62670 2.58944 2.96086 -1.02672 0.95765 -0.88114 -2.98335 1.23144 1.25910 -0.84311 -2.91151 -2.91463 1.26634 -0.80206 3.09235 0.85479 -1.15904 0.95143 -1.28613 2.98323 -1.09803 2.94759 0.93377 0.93398 -1.19285 3.08543 3.05532 0.92849 -1.07642 -1.20521 2.95115 0.94624 -0.96114 1.14726 -3.06030 -3.02866 -0.92026 1.15537 1.17515 -2.99963 -0.92400 1.02704 -1.11184 3.14069 -3.14102 1.00328 -1.02738 -1.12550 3.01880 0.98814 0.88887 -1.23506 3.04554 -1.22032 2.93894 0.93635 3.02173 0.89780 -1.10478 -0.93887 1.17737 -3.03766 1.18621 -2.98073 -0.91258 -3.04901 -0.93276 1.13539 -0.91844 1.12020 -3.08491 1.29111 -2.95344 -0.87536 -2.95551 -0.91688 1.16121 -1.04534 1.05741 3.11923 1.10727 -3.07317 -1.01134 3.12571 -1.05473 1.00710 -1.33021 2.84053 0.80885 2.93454 0.82211 -1.20958 0.91325 -1.19918 3.05232 -1.00213 -3.12235 1.11977 1.14301 -0.97722 -3.01828 -3.12534 1.03762 -1.00345 -0.96082 -3.09164 1.15180 1.16614 -0.96468 -3.00443 -3.09844 1.05392 -0.98583 0.97821 3.09616 -1.14505 3.08715 -1.07808 0.96389 -1.15567 0.96229 3.00426 -0.85986 1.22121 -2.90444 1.23150 -2.97062 -0.81308 -2.88504 -0.80397 1.35357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000027 0.009303 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081929e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 8 16 8 17 6 37 5 6 9 14 7 10 15 8 18 11 19 20 11 12 21 22 13 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 17 38 39 40 41 1.9111 1.8816 1.9534 1.8931 1.4653 0.9965 1.5944 1.5691 1.5641 1.5579 1.5625 1.565 1.5578 1.5581 1.1164 1.5474 1.1068 1.1083 1.5399 1.5447 1.1041 1.1052 1.5446 1.1093 1.1097 1.1062 1.1039 1.5438 1.1075 1.1085 1.1077 1.1088 1.104 1.105 1.1029 1.1046 1.1039 1.1072 1.5313 1.101 1.1039 1.1009 1.1043 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A87 8 8 6 5 5 5 6 6 9 4 4 4 7 7 10 3 3 3 4 4 8 5 5 5 11 11 19 1 1 1 2 2 6 4 4 4 12 12 21 5 5 5 13 13 23 7 7 7 8 8 25 9 9 9 13 13 27 10 10 10 12 12 29 4 4 4 31 31 32 5 5 5 34 34 35 1 1 1 17 17 38 2 2 2 16 16 40 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 37 6 9 14 9 14 14 7 10 15 10 15 15 4 8 18 8 18 18 11 19 20 19 20 20 2 6 11 6 11 11 12 21 22 21 22 22 13 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 38 39 38 39 39 16 40 41 40 41 41 96.4001 98.4365 105.688 109.1142 111.038 111.3396 110.9728 105.8857 108.3786 109.8483 110.4119 112.4449 109.1677 108.5918 106.2661 108.4503 111.7815 108.5388 117.8137 106.0443 103.6337 113.3253 110.3951 108.6753 108.9616 108.8484 106.3905 105.9271 116.3234 108.4516 105.1194 110.3927 110.4343 113.6244 110.2555 107.8813 108.3631 110.8098 105.6123 115.1447 108.6633 108.0715 108.3442 110.1225 106.1122 110.5607 109.9772 111.1544 109.0499 109.1591 106.8461 110.4752 109.2036 110.7379 110.3027 109.5676 106.4777 110.434 109.4415 110.3824 110.6871 109.3514 106.4713 111.8162 111.6887 109.5786 107.7304 108.4361 107.4358 113.664 111.0533 109.5809 107.4216 107.4691 107.3988 107.3836 108.8047 106.3034 112.6685 111.4523 109.9599 108.6267 108.4086 106.3954 111.1888 111.894 110.1401 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 16 16 16 8 8 8 17 17 17 8 8 8 37 37 37 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 9 9 9 4 4 4 10 10 10 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 7 7 7 10 10 10 3 3 3 4 4 4 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 2 2 2 6 6 6 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 1 1 1 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 8 8 16 16 16 8 8 8 17 17 17 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 2 6 11 17 38 39 1 6 11 16 40 41 4 8 18 7 10 15 7 10 15 7 10 15 3 8 18 3 8 18 3 8 18 12 21 22 12 21 22 12 21 22 31 32 33 31 32 33 31 32 33 11 19 20 11 19 20 11 19 20 13 23 24 13 23 24 13 23 24 34 35 36 34 35 36 34 35 36 1 2 11 1 2 11 1 2 11 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 10 29 30 10 29 30 10 29 30 2 40 41 2 40 41 2 40 -26.1937 90.1534 -144.6974 47.2043 -75.0191 166.601 3.4509 -120.2445 120.6595 27.6501 -93.292 148.2709 169.5853 -58.8844 54.8022 -50.4601 -170.9103 70.5946 72.1663 -48.2839 -166.7789 -166.9736 72.5763 -45.9188 177.1752 48.9849 -66.4203 54.5097 -73.6806 170.9142 -62.8878 168.9219 53.5167 53.5049 -68.3611 176.7735 175.0497 53.1837 -61.6817 -69.0854 169.0486 54.1832 -54.9794 65.8331 -175.239 -173.4494 -52.6368 66.291 67.4274 -171.7601 -52.8322 58.795 -63.7415 179.934 -180.0045 57.4589 -58.8656 -64.5502 172.9133 56.5888 50.8997 -70.8029 174.4675 -69.9573 168.34 53.6105 173.1041 51.4014 -63.3281 -53.5182 67.7439 -173.7664 68.2538 -170.4841 -51.9944 -174.4233 -53.1612 65.3285 -52.6235 64.1722 -176.7597 73.9702 -169.2341 -50.166 -169.3184 -52.5227 66.5454 -59.8435 60.6386 178.7576 63.4845 -176.0334 -57.9144 179.1151 -60.4028 57.7162 -76.2456 162.7201 46.3262 168.1175 47.0833 -69.3107 52.3027 -68.7316 174.8745 -57.4265 -178.9104 64.1506 65.4848 -55.9991 -172.938 -179.0785 59.4376 -57.5013 -55.0329 -177.1254 66.0086 66.8421 -55.2503 -172.1164 -177.508 60.3995 -56.4666 56.05 177.4065 -65.6031 176.881 -61.7625 55.228 -66.2166 55.1399 172.1303 -49.2501 69.9636 -166.4101 70.5387 -170.2475 -46.6212 -165.295 -46.0812 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.27919999999983 AuxInfo=1/0/N:15,14,13,12,10,9,7,11,16,17,6,5,4,8,3,1,2/E:(9,10)(16,17)/rA:41SSOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s6;s4;s5;s7s8;s9;s10s12;s4;s5;s1;s2s16;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914123 0.000000 2.896240 3.143292 0.000000 3.546830 4.170314 2.403612 0.000000 4.111160 4.577756 3.780458 1.570847 0.000000 2.798052 2.697022 1.436685 1.566170 2.555489 0.000000 3.367948 4.135711 4.157226 2.549315 1.550543 2.925112 0.000000 1.819996 1.841631 2.407428 2.639240 3.009978 1.535109 2.523800 0.000000 3.335554 4.950117 2.759496 1.545530 2.561970 2.559508 3.092602 3.266702 0.000000 5.225309 6.102805 4.946538 2.560089 1.552708 3.931717 2.530871 4.445589 2.941223 0.000000 2.724280 2.749347 3.763688 3.043396 2.572452 2.553927 1.533582 1.514760 3.772710 3.920508 0.000000 4.676000 6.386982 4.225173 2.560849 3.010211 3.938238 3.710777 4.636964 1.531662 2.528966 4.809468 0.000000 5.094090 6.656609 5.116910 2.998069 2.583854 4.419169 3.118889 4.850518 2.520038 1.532434 4.530537 1.533167 0.000000 4.906468 5.099550 2.909773 1.542009 2.574696 2.484685 3.922816 3.907344 2.508028 3.131362 4.398913 3.068032 3.696226 0.000000 5.129582 4.705986 4.441261 2.576811 1.543170 3.099503 2.517912 3.613083 3.931692 2.492885 3.039434 4.381534 3.893681 2.970199 0.000000 1.821223 2.709592 3.109062 4.737807 5.564700 3.560142 4.990868 2.776642 4.655183 6.811910 4.016934 6.114413 6.751889 5.811833 6.343593 0.000000 2.687242 1.826869 3.702160 5.236051 5.845123 3.823306 5.202211 2.837155 5.549973 7.261788 3.893274 7.037365 7.487352 6.262286 6.293526 1.506915 0.000000 3.743679 2.698578 2.081620 2.187487 2.894311 1.119576 3.458024 2.176939 3.494714 4.318751 2.950116 4.730529 5.098781 2.569158 2.845632 4.247466 4.169195 0.000000 3.026966 4.584082 4.259140 2.798174 2.184997 3.300834 1.109106 2.831905 2.737100 2.743935 2.176998 3.253267 2.735968 4.265418 3.481536 4.811969 5.301177 4.091846 0.000000 4.300494 4.894438 5.240376 3.514085 2.186660 3.953576 1.106038 3.471776 4.062444 2.739705 2.165585 4.409037 3.465071 4.745532 2.749784 5.924108 6.009620 4.332494 1.762462 0.000000 2.539499 4.668380 3.009731 2.192615 2.856357 2.768662 2.786486 2.919427 1.106428 3.352161 3.354459 2.158430 2.793381 3.476447 4.314103 4.070151 5.038884 3.836814 2.136258 3.756066 0.000000 3.509453 5.104152 2.385014 2.174441 3.519230 2.781415 4.074904 3.649011 1.108801 3.960094 4.497552 2.185956 3.490388 2.700171 4.737596 4.458431 5.495000 3.696560 3.724382 5.098644 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2.598124 2.544502 1.547350 1.539918 3.879811 3.954164 0.000000 4.731884 6.534098 4.377616 2.601715 3.050413 3.976746 3.809648 4.697159 1.544740 2.536548 4.913841 0.000000 5.064079 6.813559 5.258157 3.044035 2.624669 4.449794 3.192946 4.888389 2.537338 1.544552 4.609990 1.543835 0.000000 5.060838 5.203961 2.885552 1.557853 2.603252 2.495390 3.958141 3.950827 2.531730 3.211048 4.407145 3.137929 3.790818 0.000000 5.280070 4.988777 4.513421 2.620262 1.557836 3.187297 2.533835 3.748674 3.982805 2.498339 3.087831 4.408629 3.925032 2.977903 0.000000 1.881610 2.789370 3.324991 4.798631 5.632241 3.656079 5.024978 2.827450 4.680335 6.829667 4.109927 6.123388 6.724213 5.904262 6.523979 0.000000 2.758085 1.893109 3.847523 5.341676 5.973809 3.945079 5.276414 2.912872 5.625710 7.356270 4.000909 7.109599 7.537787 6.388473 6.547950 1.531302 0.000000 3.858227 2.770591 2.105608 2.162542 2.808247 1.116414 3.299655 2.119945 3.509936 4.278538 2.752741 4.755547 5.080951 2.606341 2.820650 4.384891 4.322317 0.000000 2.938645 4.662582 4.418820 2.854218 2.207167 3.295028 1.106763 2.796184 2.877127 2.770029 2.175351 3.401957 2.832677 4.344192 3.503390 4.768140 5.287749 3.958213 0.000000 4.292113 5.043058 5.342209 3.542040 2.186005 3.949181 1.108277 3.490997 4.163219 2.755578 2.174998 4.513250 3.555366 4.767484 2.720811 5.965758 6.092486 4.151870 1.773542 0.000000 2.584250 4.782798 3.160106 2.204766 2.914528 2.773122 2.921976 2.965901 1.104090 3.369312 3.503012 2.163296 2.801732 3.493819 4.397270 4.035180 5.068237 3.818337 2.306557 3.903779 0.000000 3.695382 5.210471 2.533110 2.174675 3.546260 2.804825 4.168911 3.718048 1.105187 3.964831 4.604305 2.195610 3.504935 2.684405 4.771015 4.528895 5.590358 3.747698 3.866742 5.192010 1.759899 0.000000 6.058031 6.853398 5.318258 2.904382 2.188758 4.356283 3.498579 5.170822 3.390194 1.109280 4.765073 2.814483 2.166703 2.940327 2.632875 7.531345 8.043706 4.522517 3.825080 3.705527 4.069217 4.227192 0.000000 5.773690 6.769667 5.957009 3.544305 2.181310 4.740987 2.703868 5.024022 3.957938 1.109746 4.168025 3.502658 2.190102 4.208626 2.726664 7.470963 7.886247 4.955391 3.002016 2.442521 4.190693 5.010414 1.773499 0.000000 3.778756 2.916061 4.197789 3.458961 2.854530 2.845240 2.188041 2.169560 4.582675 4.281256 1.106193 5.582517 5.227838 4.518450 2.739315 4.810275 4.417404 2.594521 3.093278 2.513438 4.403259 5.270952 4.931374 4.406175 0.000000 2.836972 3.124412 4.658417 4.080851 3.556389 3.497941 2.201272 2.169239 4.663481 4.747956 1.103854 5.655449 5.256465 5.478536 4.064638 4.114534 3.887799 3.758037 2.514999 2.512720 4.073198 5.381395 5.657364 4.810738 1.774795 0.000000 4.982283 7.158163 4.955913 3.546080 4.059322 4.754612 4.582584 5.334475 2.176773 3.502015 5.645447 1.107535 2.190121 4.108762 5.479586 6.322014 7.476215 5.644058 3.954995 5.275053 2.461635 2.521916 3.825538 4.351314 6.428705 6.262816 0.000000 5.609747 7.080775 4.639525 2.899479 3.453132 4.356444 4.536753 5.350425 2.197192 2.826704 5.612351 1.108500 2.181402 2.843380 4.546013 6.853326 7.793272 4.980210 4.323443 5.203028 3.090383 2.533679 2.651787 3.839205 6.132677 6.462909 1.775349 0.000000 6.124242 7.914271 6.277085 4.048211 3.563878 5.512907 4.170497 5.992413 3.506098 2.179841 5.645188 2.195179 1.107744 4.554426 4.672803 7.791227 8.637681 6.093767 3.818892 4.347711 3.815729 4.360731 2.462580 2.523659 6.214552 6.255918 2.552289 2.499420 0.000000 4.582639 6.652858 5.472223 3.459315 2.937269 4.618143 2.922472 4.701820 2.819297 2.192746 4.322349 2.178859 1.108835 4.528642 4.343519 6.360623 7.194808 5.345989 2.251493 3.219620 2.630648 3.825311 3.091095 2.513422 5.091554 4.760455 2.490684 3.091958 1.775710 0.000000 5.826801 6.226310 3.924778 2.218983 2.828959 3.485619 4.328212 4.834295 2.853666 2.868642 5.080252 2.873545 3.412729 1.103955 3.187768 6.835780 7.395312 3.611043 4.658909 4.987882 3.894948 3.123546 2.281528 3.860136 5.204438 6.133079 3.865428 2.280808 3.951601 4.343050 0.000000 5.544599 5.062558 3.184871 2.218192 2.914736 2.681503 4.246712 4.117665 3.510348 3.730665 4.474938 4.175418 4.619021 1.105028 2.700246 6.255183 6.487329 2.308421 4.860830 4.953960 4.362797 3.677924 3.383523 4.569421 4.315051 5.576487 5.183476 3.875376 5.368663 5.330463 1.784045 0.000000 5.182656 5.364308 2.553878 2.189693 3.556606 2.766076 4.761230 4.286106 2.697849 4.143706 5.055923 3.428849 4.433844 1.102886 4.036269 5.748213 6.349034 3.012261 5.003061 5.671654 3.674123 2.379417 3.887477 5.195562 5.245527 6.085343 4.203298 3.059122 5.176803 5.137663 1.790296 1.779829 0.000000 5.136995 4.229095 4.169274 2.869536 2.242431 2.867909 2.890230 3.370647 4.376942 3.501089 2.852213 5.104793 4.818631 3.194188 1.104643 6.129800 5.940820 2.180904 3.923476 3.194875 4.728190 5.018386 3.656860 3.775059 2.214274 3.838783 6.153012 5.262395 5.657734 5.153572 3.700339 2.653674 4.116326 0.000000 6.109330 5.781423 4.855453 2.941573 2.209334 3.726886 3.504177 4.598137 4.271225 2.680988 4.135490 4.491253 4.120646 2.718304 1.103946 7.276801 7.365111 3.296084 4.363076 3.698164 4.909495 4.952174 2.335666 3.013156 3.782096 5.145444 5.597121 4.356492 4.707044 4.775825 2.667164 2.313019 3.790818 1.780212 0.000000 5.821076 5.574283 5.507977 3.571518 2.192889 4.112744 2.696199 4.369716 4.786767 2.764167 3.348497 5.047785 4.247149 4.043291 1.107170 7.183592 7.123424 3.759930 3.698634 2.412406 5.063885 5.679354 3.006348 2.525315 2.914714 4.127589 6.077948 5.258291 4.872325 4.536561 4.120031 3.779797 5.117532 1.783353 1.781989 0.000000 3.469300 2.604112 0.996544 3.305070 4.548772 1.982362 4.793001 2.632244 3.856399 5.862292 4.059342 5.353726 6.165115 3.690256 5.012006 3.058874 3.276819 2.288437 5.015488 5.824598 3.982701 3.496688 6.154224 6.703465 4.283165 4.763551 5.918671 5.631008 7.207104 6.314393 4.772546 3.759739 3.364653 4.467098 5.411799 5.965332 0.000000 2.467412 3.096925 2.698890 4.577433 5.678342 3.452248 5.367793 3.109668 4.416309 6.847138 4.577871 5.894103 6.715704 5.457713 6.558886 1.100970 2.203752 4.196496 5.150325 6.397121 3.976251 4.025757 7.418380 7.616663 5.209624 4.814768 6.085887 6.491630 7.764913 6.509342 6.412828 5.835128 5.117865 6.164308 7.173609 7.350943 2.417749 0.000000 2.434211 3.780175 4.310999 5.699933 6.494862 4.685011 5.773233 3.798222 5.362001 7.583522 4.939783 6.705794 7.310865 6.849576 7.486334 1.103944 2.190908 5.466852 5.357724 6.663879 4.594821 5.181212 8.341552 8.194829 5.718686 4.773165 6.743564 7.502209 8.335918 6.835824 7.729660 7.278428 6.655264 7.151206 8.261407 8.096906 4.088702 1.805718 0.000000 3.036780 2.472279 4.796540 5.980151 6.381879 4.672337 5.442790 3.382929 6.239163 7.728741 4.121733 7.648255 7.905627 7.158330 6.952475 2.185300 1.100907 5.032875 5.412607 6.117286 5.552674 6.337931 8.512305 8.130724 4.558442 3.710604 7.987259 8.422215 8.990197 7.432337 8.119338 7.257797 7.226940 6.373246 7.865085 7.381130 4.302518 3.111326 2.467572 0.000000 3.758626 2.446105 4.247837 6.078447 6.839939 4.604846 6.271592 3.813814 6.394919 8.254699 4.971517 7.916095 8.458518 6.949695 7.315396 2.196679 1.104271 4.865008 6.329447 7.105084 5.931547 6.214032 8.865802 8.835120 5.260393 4.919797 8.274632 8.520382 9.559286 8.181893 8.003602 6.975006 6.787363 6.619191 8.060367 7.948223 3.489517 2.501321 2.675629 1.807922 0.000000 0.7023069 0.2886516 0.2753268 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 12561 NPrTT= 60458 LenC2= 11676 LenP2D= 37252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.21D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 229 229 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1417.79047744078 -1417.87189924959 -0.081421808808 -1418.19338862217 -0.321489372573 -1418.19954262670 -0.006154004536 -1418.20776847250 -0.008225845795 -1418.20793116154 -0.000162689043 -1418.20795675792 -0.000025596378 -1418.20795730055 -0.000000542635 -1418.20831819397 -0.000360893421 -1418.20831949212 -0.000001298149 -1418.20831947835 0.000000013770 -1418.20831953653 -0.000000058182 -1418.20831953877 -0.000000002238 -1418.20831953900 -0.000000000229 -1418.20831953904 -0.000000000036 -1418.20831953905 -0.000000000009 -1418.20831954 16 1.413580897367e+03 -6.771073780635e+03 2.223429894241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67569249e-01 -9.14639867e-02 1.70061204e-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 16 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011430042 0.015845631 -0.043983270 0.016835927 -0.027324117 0.034332949 -0.000202996 0.021767699 0.009168718 0.005647912 -0.004549409 0.003981423 -0.004754014 -0.005055942 -0.000471919 -0.014066581 -0.000218136 0.004948851 -0.003313840 0.002387694 -0.006495978 -0.006447367 -0.006869960 0.004234557 0.004552278 0.008531200 -0.003704669 -0.002992293 -0.001225624 0.001711369 -0.006095337 -0.020963397 -0.007439446 -0.002521680 0.005458293 -0.001489869 -0.006769017 0.001119778 -0.005332197 -0.001167989 0.005677723 0.000831638 0.001276376 0.000278133 0.001225541 0.009960208 0.024214535 0.003572198 0.026623086 -0.004558093 -0.006237620 -0.000952033 -0.002163416 -0.006949441 0.002015878 -0.001681936 0.000920367 -0.000948125 -0.001768231 0.000961862 -0.001799438 0.001251175 0.001229825 -0.000910691 -0.002765448 -0.000365112 -0.000658956 0.000737092 0.000686732 0.000775720 -0.002978633 -0.000627412 -0.000411893 0.004490273 -0.000022139 0.000884609 0.004247897 0.003866124 0.000456493 0.000695159 -0.000881075 -0.001499490 -0.000317395 0.000061669 -0.001552163 -0.000341144 -0.000337053 0.000834125 0.000609828 -0.000640439 -0.005270682 0.000272482 0.001069271 0.001401362 -0.005242763 0.004829640 0.002192365 0.003027017 0.000247553 0.005332276 -0.002027585 0.003885964 -0.004062283 0.001079861 0.003440408 -0.002511598 -0.005690377 -0.004609812 0.007405966 -0.003383658 0.004963866 0.000532732 -0.004145535 -0.000877659 -0.000871217 -0.003374262 0.000424091 -0.003232871 0.003657422 0.000219266 -0.002284718 0.001296173 -0.000348774 0.043983270 0.008263305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.22750545037 -1418.22755462815 -0.000049177783 -1418.22755418237 0.000000445783 -1418.22755519081 -0.000001008446 -1418.22755523172 -0.000000040907 -1418.22755523821 -0.000000006489 -1418.22755523885 -0.000000000636 -1418.22755523893 -0.000000000085 -1418.22755523890 0.000000000031 -1418.22755524 9 1.412654095609e+03 -6.702039144504e+03 2.189402053462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.09243 -0.28957 -0.18609 0.52039 -0.07425 0.02094 -0.10314 0.35021 -0.00358 0.14353 0.30616 0.21251 -0.17768 0.15099 -0.10683 -0.00774 0.19625 -0.07668 -0.11571 -0.36592 0.15353 -0.22907 -0.37917 0.37371 0.35420 -1.02237 -0.89915 0.03584 0.28909 0.06917 -0.66958 0.20819 0.69606 -0.21869 0.92922 0.09942 -0.54239 -0.08523 -0.33707 -0.79392 -0.37567 -0.00819 -0.47010 -0.07810 0.18737 -0.13682 -0.35420 -0.97336 -0.35701 1.46941 0.04778 -0.37270 -0.33971 0.05371 -1.53526 0.99858 0.23187 -0.41893 -0.11132 -0.41277 0.28910 0.12663 -0.29993 -0.17509 -0.04888 0.15926 0.15078 -0.35719 0.09874 0.20840 -0.19159 -0.07269 0.02821 -0.08395 0.04531 0.21265 0.08155 0.01969 -0.05611 -0.16235 -0.01932 -0.09671 0.04865 0.07131 -0.07794 0.02585 -0.02544 0.02517 0.00311 -0.01739 0.01146 0.03166 0.00054 -0.00663 -0.01203 -0.01227 -0.03112 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22732 0.97826 1.00759 1.07421 0.85802 1.79595 1.80247 1.79628 0.21153 0.21051 0.21211 0.66472 0.74832 0.66164 0.53743 0.67090 0.56213 0.74107 1.22731 0.97842 1.00762 1.06985 0.86529 1.78841 1.80501 1.80106 0.21300 0.21051 0.21105 0.56430 0.77578 0.72657 0.33227 0.79863 0.66940 1.13235 0.85942 0.94246 0.93407 1.07329 1.08587 1.27907 0.28445 0.37254 0.47434 1.17441 0.81383 0.71765 0.58376 0.82956 0.85938 0.86463 -0.07548 -0.03957 -0.06356 1.17441 0.81393 0.71787 0.54589 0.85723 0.84614 0.84800 -0.05584 -0.05190 -0.07070 1.17449 0.81385 0.73262 0.60283 0.87089 0.77597 0.87751 0.02059 0.04410 0.11742 1.17429 0.81410 0.71940 0.66539 0.85398 0.91504 0.88862 0.08180 0.23735 0.15480 1.17469 0.81374 0.69819 0.89532 0.79177 0.85546 0.80492 0.18730 0.27020 0.17498 1.17427 0.81411 0.71835 0.66409 0.87867 0.88467 0.90344 0.08356 0.17576 0.18608 1.17431 0.81411 0.72083 0.66399 0.86659 0.89156 0.89325 0.13951 0.14776 0.15673 1.17429 0.81412 0.72059 0.64397 0.87724 0.86300 0.92103 0.05235 0.11823 0.21664 1.17429 0.81422 0.72083 0.63799 0.87306 0.88075 0.90236 0.10601 0.13470 0.17571 1.17429 0.81423 0.72172 0.63149 0.91232 0.85795 0.88603 0.18821 0.06433 0.16452 1.17423 0.81420 0.72118 0.73923 0.91169 0.92717 0.87235 0.22056 0.25672 0.17485 1.17425 0.81421 0.72132 0.73809 0.91720 0.88963 0.90001 0.25274 0.19873 0.20352 1.17436 0.81420 0.72102 0.75292 0.81920 0.89565 0.92152 0.15661 0.13863 0.22141 1.17437 0.81421 0.72248 0.74431 0.87129 0.86270 0.89668 0.15560 0.16646 0.21085 0.51487 0.26903 0.51516 0.25494 0.51408 0.27930 0.51464 0.26224 0.51269 0.25616 0.51493 0.29023 0.51418 0.29441 0.51295 0.25486 0.51085 0.24208 0.51499 0.28527 0.51577 0.28549 0.51493 0.28777 0.51547 0.28371 0.51370 0.27384 0.51424 0.26970 0.50905 0.23951 0.51465 0.27341 0.51294 0.25554 0.51093 0.27569 0.48115 0.18496 0.50794 0.21284 0.50751 0.22946 0.50966 0.21313 0.50749 0.23202 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 S S O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.239556 0.214441 -0.437856 0.335382 0.374969 -0.030274 -0.504786 -0.666561 -0.482997 -0.468655 -0.401466 -0.419930 -0.415115 -0.812173 -0.809699 -0.615503 -0.618945 0.216104 0.229895 0.206618 0.223114 0.231152 0.194839 0.191407 0.232187 0.247066 0.199734 0.198745 0.197305 0.200819 0.212455 0.216061 0.251433 0.211940 0.231521 0.213386 0.333890 0.279219 0.263032 0.277206 0.260484 0.00000 4.30673616e-01 -2.26803156e-01 -1.27663618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0947 -0.5765 -0.3245 1.2790 -107.1463 -122.2274 -122.4956 6.3814 -1.2142 -0.4535 10.1435 -4.9376 -5.2059 6.3814 -1.2142 -0.4535 -27.6174 25.0334 27.4231 -34.0740 38.1353 0.3652 -31.1383 8.1418 0.7370 0.5638 -3761.9514 -1218.7649 -1089.9100 108.9367 -34.1461 33.3014 58.4798 24.6941 45.5484 -890.2668 -852.1813 -379.8047 26.7969 -0.6317 16.7283 0 -1418.2275552 4.852E-9 4.362E-5 7.5414302,-3.6709983,-3.8704319,4.7443987,-0.9027344,-0.3371908 C01 [X(C14H24O1S2)] 0.4306736 -0.2268032 -0.1276636 @ 0.000088561 -0.000002962 0.000079227 0.000131673 0.000021867 0.000011972 -0.000138134 -0.000086432 -0.000016428 -0.000044319 0.000008427 -0.000042118 0.000010899 0.000021501 0.000033027 0.000083243 0.000154820 0.000062840 0.000032302 0.000084473 -0.000007332 -0.000075663 -0.000055327 -0.000191978 -0.000009523 -0.000024226 -0.000019180 -0.000008574 0.000054252 -0.000003325 -0.000045755 -0.000009374 0.000052191 -0.000001919 -0.000010036 0.000004406 0.000008863 0.000004044 0.000020305 -0.000042929 -0.000040740 -0.000042198 0.000092052 0.000011846 0.000000913 -0.000101945 -0.000047985 0.000037687 -0.000077156 -0.000070670 -0.000042849 -0.000019799 -0.000016056 0.000021135 -0.000004919 0.000003898 0.000018399 0.000013363 -0.000028942 0.000014451 -0.000028937 0.000004929 -0.000000450 -0.000006420 -0.000004280 0.000002386 0.000018945 0.000023865 -0.000004648 -0.000007766 -0.000006333 -0.000004155 -0.000010937 0.000012028 0.000027595 0.000013017 -0.000002597 -0.000042576 -0.000009647 -0.000004448 -0.000007664 0.000005358 -0.000005435 0.000018215 -0.000005123 -0.000000521 0.000015277 -0.000002145 -0.000003830 0.000005273 -0.000013049 -0.000001482 0.000011590 -0.000010484 -0.000034234 -0.000001145 0.000007187 -0.000007193 0.000014941 0.000000030 -0.000006340 -0.000015436 0.000017413 0.000045755 0.000038393 -0.000016664 -0.000019819 0.000004416 0.000075428 -0.000023459 0.000026025 0.000030425 0.000009797 -0.000046958 0.000023135 0.000030623 -0.000050253 0.000009751 0.000006607 0.000001207 0.000020162 0.000013986 0.000016821 248.27919999999983 AuxInfo=1/0/N:15,14,13,12,10,9,7,11,16,17,6,5,4,8,3,1,2/E:(9,10)(16,17)/rA:41SSOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s6;s4;s5;s7s8;s9;s10s12;s4;s5;s1;s2s16;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278216 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.27919999999983 0 1 AuxInfo=1/0/N:15,14,13,12,10,9,7,11,16,17,6,5,4,8,3,1,2/E:(9,10)(16,17)/rA:41SSOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s6;s4;s5;s7s8;s9;s10s12;s4;s5;s1;s2s16;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25323.inp" -scrdir="/scratch/" chk=000278216-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 000278216 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 32 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000117 0.108287 0.026656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.604123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.7554070074 234 528 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.27919999999983 AuxInfo=1/0/N:15,14,13,12,10,9,7,11,16,17,6,5,4,8,3,1,2/E:(9,10)(16,17)/rA:41SSOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s6;s4;s5;s7s8;s9;s10s12;s4;s5;s1;s2s16;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084974 0.000000 3.264064 3.160849 0.000000 3.659558 4.296839 2.462549 0.000000 4.172241 4.759646 3.861602 1.594443 0.000000 2.953126 2.798457 1.465262 1.569054 2.577324 0.000000 3.370910 4.275870 4.271347 2.583673 1.562487 2.923471 0.000000 1.911107 1.953421 2.503811 2.677897 3.063649 1.558122 2.537580 0.000000 3.441120 5.077066 2.903337 1.564057 2.603654 2.581659 3.192770 3.325218 0.000000 5.223446 6.280918 5.047283 2.594586 1.564963 3.960729 2.548761 4.485917 2.955000 0.000000 2.808307 2.878117 3.849812 3.072381 2.598124 2.544502 1.547350 1.539918 3.879811 3.954164 0.000000 4.731885 6.534098 4.377617 2.601715 3.050413 3.976746 3.809648 4.697159 1.544741 2.536548 4.913841 0.000000 5.064079 6.813559 5.258157 3.044035 2.624669 4.449795 3.192946 4.888390 2.537338 1.544553 4.609990 1.543834 0.000000 5.060838 5.203961 2.885552 1.557852 2.603252 2.495389 3.958141 3.950828 2.531730 3.211048 4.407145 3.137929 3.790818 0.000000 5.280070 4.988777 4.513421 2.620262 1.557836 3.187296 2.533835 3.748674 3.982805 2.498339 3.087831 4.408629 3.925033 2.977902 0.000000 1.881610 2.789370 3.324992 4.798632 5.632242 3.656080 5.024978 2.827450 4.680335 6.829668 4.109927 6.123388 6.724214 5.904263 6.523979 0.000000 2.758085 1.893109 3.847524 5.341676 5.973809 3.945080 5.276414 2.912871 5.625710 7.356270 4.000908 7.109599 7.537787 6.388473 6.547950 1.531302 0.000000 3.858227 2.770591 2.105608 2.162541 2.808246 1.116413 3.299655 2.119946 3.509936 4.278538 2.752741 4.755547 5.080951 2.606341 2.820650 4.384891 4.322317 0.000000 2.938644 4.662582 4.418820 2.854218 2.207167 3.295028 1.106763 2.796184 2.877127 2.770030 2.175350 3.401956 2.832677 4.344191 3.503390 4.768139 5.287749 3.958213 0.000000 4.292114 5.043058 5.342210 3.542039 2.186005 3.949181 1.108277 3.490997 4.163219 2.755578 2.174998 4.513249 3.555366 4.767484 2.720810 5.965758 6.092486 4.151870 1.773542 0.000000 2.584251 4.782799 3.160107 2.204767 2.914529 2.773123 2.921976 2.965902 1.104090 3.369312 3.503012 2.163296 2.801731 3.493820 4.397270 4.035181 5.068237 3.818337 2.306557 3.903779 0.000000 3.695382 5.210471 2.533110 2.174676 3.546260 2.804826 4.168910 3.718048 1.105186 3.964831 4.604305 2.195610 3.504935 2.684404 4.771015 4.528896 5.590358 3.747698 3.866742 5.192009 1.759899 0.000000 6.058031 6.853399 5.318259 2.904381 2.188758 4.356283 3.498579 5.170822 3.390195 1.109279 4.765073 2.814483 2.166704 2.940327 2.632876 7.531346 8.043706 4.522517 3.825080 3.705527 4.069218 4.227192 0.000000 5.773690 6.769667 5.957010 3.544305 2.181310 4.740987 2.703868 5.024022 3.957939 1.109747 4.168025 3.502658 2.190103 4.208625 2.726664 7.470963 7.886247 4.955390 3.002017 2.442520 4.190694 5.010414 1.773499 0.000000 3.778756 2.916061 4.197789 3.458961 2.854530 2.845240 2.188042 2.169560 4.582675 4.281257 1.106194 5.582517 5.227839 4.518450 2.739315 4.810275 4.417404 2.594521 3.093279 2.513438 4.403259 5.270952 4.931375 4.406175 0.000000 2.836972 3.124412 4.658417 4.080851 3.556389 3.497941 2.201272 2.169238 4.663481 4.747956 1.103854 5.655448 5.256465 5.478535 4.064637 4.114534 3.887799 3.758037 2.514999 2.512720 4.073198 5.381395 5.657364 4.810738 1.774795 0.000000 4.982283 7.158164 4.955913 3.546080 4.059322 4.754612 4.582584 5.334475 2.176774 3.502015 5.645447 1.107535 2.190121 4.108762 5.479586 6.322014 7.476215 5.644057 3.954995 5.275053 2.461634 2.521916 3.825538 4.351315 6.428706 6.262815 0.000000 5.609747 7.080775 4.639525 2.899479 3.453131 4.356444 4.536752 5.350425 2.197192 2.826704 5.612350 1.108500 2.181402 2.843379 4.546012 6.853327 7.793272 4.980209 4.323443 5.203028 3.090383 2.533679 2.651786 3.839205 6.132677 6.462909 1.775349 0.000000 6.124242 7.914271 6.277085 4.048210 3.563877 5.512907 4.170497 5.992413 3.506098 2.179841 5.645187 2.195178 1.107744 4.554426 4.672803 7.791227 8.637681 6.093766 3.818892 4.347710 3.815729 4.360731 2.462580 2.523659 6.214551 6.255917 2.552289 2.499420 0.000000 4.582639 6.652858 5.472223 3.459315 2.937270 4.618143 2.922472 4.701820 2.819297 2.192746 4.322349 2.178858 1.108835 4.528642 4.343519 6.360623 7.194808 5.345989 2.251493 3.219620 2.630647 3.825311 3.091095 2.513423 5.091555 4.760455 2.490683 3.091958 1.775710 0.000000 5.826801 6.226310 3.924778 2.218982 2.828959 3.485619 4.328212 4.834295 2.853666 2.868642 5.080252 2.873545 3.412730 1.103955 3.187768 6.835780 7.395312 3.611042 4.658909 4.987881 3.894948 3.123546 2.281529 3.860137 5.204438 6.133079 3.865428 2.280808 3.951601 4.343050 0.000000 5.544600 5.062558 3.184871 2.218192 2.914736 2.681502 4.246712 4.117665 3.510349 3.730664 4.474938 4.175418 4.619022 1.105028 2.700246 6.255184 6.487329 2.308421 4.860830 4.953959 4.362798 3.677924 3.383524 4.569421 4.315050 5.576487 5.183477 3.875376 5.368663 5.330463 1.784046 0.000000 5.182656 5.364308 2.553878 2.189693 3.556605 2.766076 4.761230 4.286106 2.697849 4.143706 5.055923 3.428849 4.433845 1.102887 4.036269 5.748214 6.349034 3.012260 5.003060 5.671654 3.674123 2.379417 3.887477 5.195563 5.245527 6.085342 4.203298 3.059122 5.176803 5.137663 1.790295 1.779830 0.000000 5.136995 4.229095 4.169274 2.869536 2.242431 2.867908 2.890230 3.370647 4.376942 3.501089 2.852213 5.104793 4.818631 3.194187 1.104643 6.129800 5.940820 2.180904 3.923476 3.194875 4.728191 5.018385 3.656861 3.775058 2.214274 3.838783 6.153012 5.262395 5.657733 5.153572 3.700339 2.653673 4.116326 0.000000 6.109331 5.781423 4.855453 2.941572 2.209334 3.726885 3.504177 4.598137 4.271226 2.680988 4.135490 4.491253 4.120646 2.718304 1.103947 7.276802 7.365111 3.296083 4.363076 3.698164 4.909495 4.952173 2.335667 3.013156 3.782097 5.145444 5.597121 4.356492 4.707044 4.775825 2.667164 2.313019 3.790818 1.780211 0.000000 5.821077 5.574283 5.507978 3.571518 2.192890 4.112744 2.696199 4.369716 4.786768 2.764167 3.348497 5.047786 4.247150 4.043291 1.107171 7.183593 7.123424 3.759930 3.698634 2.412405 5.063886 5.679354 3.006349 2.525315 2.914714 4.127589 6.077948 5.258291 4.872325 4.536562 4.120032 3.779797 5.117532 1.783353 1.781990 0.000000 3.469300 2.604112 0.996543 3.305071 4.548772 1.982362 4.793001 2.632244 3.856398 5.862292 4.059342 5.353726 6.165115 3.690256 5.012005 3.058874 3.276819 2.288438 5.015487 5.824598 3.982701 3.496687 6.154225 6.703465 4.283165 4.763551 5.918671 5.631007 7.207104 6.314393 4.772546 3.759739 3.364653 4.467098 5.411799 5.965332 0.000000 2.467412 3.096925 2.698890 4.577434 5.678341 3.452248 5.367793 3.109668 4.416308 6.847138 4.577871 5.894103 6.715703 5.457713 6.558885 1.100970 2.203752 4.196495 5.150324 6.397121 3.976251 4.025757 7.418380 7.616662 5.209624 4.814768 6.085887 6.491630 7.764912 6.509342 6.412828 5.835128 5.117865 6.164307 7.173608 7.350942 2.417749 0.000000 2.434211 3.780174 4.311000 5.699934 6.494862 4.685012 5.773233 3.798222 5.362001 7.583522 4.939782 6.705794 7.310865 6.849576 7.486334 1.103944 2.190908 5.466852 5.357724 6.663879 4.594821 5.181213 8.341553 8.194829 5.718685 4.773165 6.743564 7.502209 8.335918 6.835824 7.729660 7.278428 6.655264 7.151205 8.261406 8.096906 4.088701 1.805718 0.000000 3.036780 2.472278 4.796540 5.980151 6.381878 4.672337 5.442790 3.382928 6.239163 7.728741 4.121733 7.648255 7.905627 7.158329 6.952474 2.185299 1.100906 5.032875 5.412606 6.117286 5.552674 6.337931 8.512305 8.130723 4.558442 3.710604 7.987258 8.422215 8.990197 7.432337 8.119338 7.257797 7.226940 6.373246 7.865085 7.381129 4.302517 3.111326 2.467572 0.000000 3.758625 2.446105 4.247837 6.078447 6.839939 4.604846 6.271592 3.813813 6.394919 8.254699 4.971516 7.916094 8.458518 6.949695 7.315395 2.196679 1.104271 4.865008 6.329446 7.105084 5.931548 6.214031 8.865802 8.835120 5.260393 4.919797 8.274632 8.520382 9.559286 8.181893 8.003601 6.975005 6.787362 6.619191 8.060366 7.948223 3.489517 2.501320 2.675628 1.807922 0.000000 C14H24OS2 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 0 248.27919999999983 AuxInfo=1/0/N:15,14,13,12,10,9,7,11,16,17,6,5,4,8,3,1,2/E:(9,10)(16,17)/rA:41SSOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s2s6;s4;s5;s7s8;s9;s10s12;s4;s5;s1;s2s16;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7023069 0.2886516 0.2753267 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= 12561 NPrTT= 60458 LenC2= 11676 LenP2D= 37252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.21D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 229 229 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1417.82101971225 -1417.88895764634 -0.067937934090 -1418.20953974361 -0.320582097270 -1418.21699695519 -0.007457211580 -1418.22707882990 -0.010081874708 -1418.22728740101 -0.000208571105 -1418.22731475375 -0.000027352748 -1418.22731642641 -0.000001672659 -1418.22753045119 -0.000214024777 -1418.22753148143 -0.000001030235 -1418.22753128158 0.000000199843 -1418.22753164442 -0.000000362837 -1418.22753165426 -0.000000009844 -1418.22753165477 -0.000000000510 -1418.22753165486 -0.000000000085 -1418.22753165486 -0.000000000001 -1418.22753165 16 1.412654025525e+03 -6.702039164914e+03 2.189402200727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502012. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.26D+02 4.17D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.61D+01 8.36D-01. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.11D-01 3.92D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.53D-05 5.32D-04. 60 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.58D-09 5.17D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.78D-13 4.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.679 5.325 169.105 -4.718 2.630 152.031 340.893 11.335 313.928 -15.216 17.224 276.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3939.100S 2018-03-25T17:15:54.000+02:00 -88.08401 -88.07895 -18.75164 -9.96864 -9.95078 -9.93959 -9.93686 -9.90839 -9.90755 -9.90132 -9.89069 -9.88308 -9.88093 -9.87830 -9.87731 -9.86806 -9.86802 -7.68464 -7.67991 -5.70793 -5.70336 -5.70336 -5.69898 -5.69391 -5.68846 -0.92413 -0.78313 -0.76185 -0.72022 -0.69324 -0.68382 -0.66689 -0.64359 -0.61352 -0.60168 -0.59147 -0.55541 -0.54027 -0.51580 -0.51460 -0.49024 -0.44841 -0.44039 -0.42902 -0.41688 -0.41255 -0.40936 -0.39772 -0.38678 -0.37665 -0.36326 -0.35806 -0.35498 -0.35034 -0.34777 -0.33661 -0.32897 -0.32047 -0.31365 -0.31043 -0.30720 -0.30049 -0.29024 -0.28743 -0.28190 -0.27953 -0.27200 -0.26474 -0.24706 -0.24136 -0.23877 -0.21492 -0.20107 -0.18894 -0.03459 0.00003 0.01339 0.02731 0.05751 0.08317 0.08432 0.09913 0.10544 0.10796 0.11339 0.11596 0.12013 0.12512 0.12926 0.13588 0.13960 0.14323 0.14723 0.15036 0.15343 0.16467 0.16879 0.17074 0.18064 0.18507 0.18904 0.19091 0.20284 0.20455 0.20646 0.21371 0.21454 0.21720 0.22209 0.22376 0.23659 0.23972 0.24316 0.25072 0.25911 0.26346 0.27153 0.28048 0.28729 0.29442 0.29585 0.30735 0.31268 0.32208 0.32302 0.32810 0.34076 0.35095 0.36003 0.36719 0.37766 0.39496 0.39892 0.40200 0.40761 0.42513 0.42899 0.43621 0.44845 0.45755 0.46280 0.47129 0.48110 0.49338 0.49583 0.51250 0.51535 0.52882 0.54133 0.55433 0.56533 0.57951 0.59533 0.61315 0.61613 0.62712 0.63684 0.65195 0.68172 0.70073 0.72076 0.74382 0.75608 0.77598 0.80481 0.82858 0.84334 0.84713 0.88971 0.90256 0.91786 0.93376 0.94949 0.96007 0.97070 0.98079 0.98852 1.00723 1.02016 1.03629 1.05364 1.06450 1.06855 1.07617 1.10081 1.10480 1.13121 1.13198 1.14792 1.15222 1.17270 1.17337 1.18518 1.19688 1.21279 1.23088 1.24002 1.24772 1.26252 1.30450 1.31403 1.35657 1.38342 1.40057 1.43431 1.48743 1.50004 1.51159 1.79357 5.13632 5.17979 5.18493 5.22106 5.25684 5.29887 7.47560 7.48282 22.44790 22.49395 22.54989 22.59549 22.60382 22.62122 22.65420 22.66545 22.67758 22.69066 22.70468 22.71650 22.74024 22.76299 41.56458 191.72302 191.73012 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 S S O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.239318 0.214282 -0.437859 0.334775 0.374628 -0.030192 -0.504364 -0.665578 -0.483336 -0.468718 -0.401808 -0.419907 -0.415011 -0.811917 -0.809667 -0.615409 -0.618965 0.216007 0.229855 0.206541 0.223261 0.231217 0.194918 0.191431 0.232213 0.247089 0.199737 0.198781 0.197276 0.200811 0.212458 0.216046 0.251399 0.211971 0.231555 0.213383 0.333878 0.279187 0.263022 0.277202 0.260486 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 S S O C C C C C C C C C C C C C C 0.239318 0.214282 -0.103982 0.334775 0.374628 0.185815 -0.067968 -0.665578 -0.028858 -0.082369 0.077495 -0.021388 -0.016923 -0.132014 -0.152758 -0.073200 -0.081277 0.00000 -4.30595529e-01 1.44661299e-01 -2.16466119e-01 2.17679089e+02 5.32539365e+00 1.69104550e+02 -4.71802466e+00 2.62975137e+00 1.52031241e+02 -22.7557 -10.9979 -6.2342 0.0016 0.0019 0.0026 41.9416 69.9535 109.1990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7880 69.6359 109.1632 144.1710 168.1200 179.2075 195.3818 203.8557 210.8310 222.6931 243.9361 258.5311 290.6983 303.1780 309.2722 332.1007 361.8498 369.8068 377.5119 388.5423 412.0369 437.1159 440.4546 465.3722 478.4871 502.9850 507.2600 544.7251 572.3867 599.1693 626.9294 644.9463 655.8064 743.0003 766.2489 794.1302 834.5691 851.8563 853.4392 871.8199 905.1248 915.7302 938.3268 945.0359 950.9426 959.0236 993.5116 1002.3504 1003.7130 1011.0693 1019.5625 1037.3348 1061.1466 1086.7045 1101.5003 1108.9479 1112.8555 1129.9713 1137.7559 1147.3386 1165.0351 1178.3716 1200.6022 1202.5533 1222.7993 1251.8136 1255.6770 1269.4984 1276.2798 1287.4576 1297.3775 1315.5174 1327.3550 1334.6440 1336.2935 1339.6519 1342.8788 1350.1713 1360.5612 1385.9533 1397.3803 1435.2106 1443.2719 1457.0386 1461.8282 1463.4996 1465.9805 1469.1291 1477.7846 1483.5179 1485.4796 1489.5946 1503.0476 2902.5582 2959.0485 2971.1454 2973.8540 2975.2336 2978.1950 2989.6157 3006.0270 3007.5319 3010.5106 3022.9955 3025.0581 3032.8245 3033.3227 3036.9005 3060.0352 3066.6728 3069.4819 3075.9147 3079.2265 3096.8078 3099.4605 3118.7895 3457.2384 3.7286 4.0121 4.7565 2.2736 2.7854 4.1104 3.2535 2.1995 2.8069 1.6388 2.1430 1.9358 2.6464 3.0760 3.0041 1.9797 2.7249 3.2942 2.2186 4.3660 2.8305 2.7767 3.3479 1.2424 2.3136 2.6500 3.2875 3.0074 2.1598 4.5001 6.3489 3.8613 3.3062 3.6167 2.4769 1.6344 2.3168 2.2053 1.5572 1.6473 1.8463 2.0317 1.8147 1.8568 1.6065 1.8310 2.2888 1.7444 2.3360 2.2073 1.8378 2.8722 1.6575 1.7169 1.1419 1.7088 2.7188 2.2487 2.1762 1.4389 1.9496 1.8866 1.4782 2.1817 1.4968 1.2718 1.5537 1.4633 1.2905 1.1995 1.5856 1.3008 1.2933 1.4021 1.3760 1.3882 1.4841 1.4649 1.3592 1.1908 1.1985 1.0837 1.0968 1.0744 1.0767 1.0815 1.0734 1.0735 1.0641 1.0602 1.0723 1.0762 1.0595 1.0812 1.0590 1.0605 1.0408 1.0624 1.0586 1.0372 1.0664 1.0657 1.0976 1.0558 1.0943 1.0973 1.0606 1.1000 1.0983 1.1007 1.1007 1.0982 1.0979 1.0988 1.1072 1.1073 1.0645 0.0037 0.0115 0.0334 0.0278 0.0464 0.0778 0.0732 0.0539 0.0735 0.0479 0.0751 0.0762 0.1318 0.1666 0.1693 0.1286 0.2102 0.2654 0.1863 0.3883 0.2831 0.3126 0.3827 0.1585 0.3121 0.3950 0.4984 0.5258 0.4169 0.9519 1.4702 0.9463 0.8378 1.1764 0.8568 0.6073 0.9507 0.9429 0.6683 0.7377 0.8912 1.0038 0.9414 0.9770 0.8560 0.9922 1.3311 1.0326 1.3866 1.3294 1.1256 1.8209 1.0996 1.1946 0.8163 1.2382 1.9838 1.6917 1.6598 1.1160 1.5591 1.5434 1.2554 1.8589 1.3186 1.1742 1.4433 1.3894 1.2385 1.1715 1.5724 1.3264 1.3426 1.4715 1.4477 1.4679 1.5768 1.5734 1.4824 1.3477 1.3788 1.3152 1.3461 1.3439 1.3556 1.3648 1.3592 1.3652 1.3692 1.3748 1.3941 1.4070 1.4102 5.3669 5.4631 5.5160 5.4232 5.5407 5.5323 5.4621 5.6773 5.6792 5.8608 5.6845 5.8998 5.9468 5.7495 5.9770 6.0592 6.0988 6.1098 6.1217 6.1332 6.2087 6.2668 6.3459 7.4967 4.7198 2.4386 1.0699 1.8140 3.1776 0.3108 0.6998 0.5656 3.0530 0.8185 2.1413 1.4474 0.7234 4.0393 2.8815 0.1611 1.6017 1.5544 0.9553 1.4829 1.0625 0.6576 7.2418 108.8819 21.2480 4.0005 3.9507 3.0380 15.5566 9.1946 5.6083 1.3405 9.4334 7.8407 8.9036 1.9391 3.6797 3.6035 5.7984 2.7970 12.2536 12.0367 12.5345 1.3743 15.2645 2.6384 23.8622 7.7901 5.5372 22.0996 2.7240 4.2986 0.9224 6.4820 5.9890 2.2943 1.6604 6.5513 10.5194 0.9581 4.0723 9.2349 2.0201 1.9090 2.4063 4.0806 2.4637 22.1605 3.1357 12.7296 2.9750 1.8046 1.4527 5.1572 2.8883 5.3464 2.2864 1.4132 15.7695 14.9505 35.0750 11.2467 6.9922 5.8708 14.4397 19.8254 6.2613 3.5425 14.4828 18.9951 4.9564 9.1876 2.1269 25.0927 29.0379 15.9264 29.2764 47.4464 47.3215 32.4879 14.1976 7.9648 36.6987 14.0231 68.5212 32.8761 42.8057 74.6919 36.1270 11.2247 52.6091 63.7716 8.3322 21.4181 0.4616 16.0423 9.5146 16 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.08 0.11 0.03 0.00 0.06 0.05 -0.06 0.02 0.03 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.03 -0.01 -0.04 0.00 0.00 -0.04 0.04 0.05 0.00 -0.01 0.01 0.05 -0.01 -0.02 -0.07 0.00 0.06 0.04 -0.02 0.05 0.05 -0.01 0.04 0.01 -0.01 -0.06 0.02 -0.03 -0.19 0.08 -0.12 -0.04 0.16 -0.23 0.01 -0.03 0.04 0.01 -0.05 0.02 -0.03 -0.05 -0.02 0.05 0.00 -0.01 0.06 -0.01 -0.01 0.00 0.07 -0.01 -0.01 0.06 -0.01 -0.03 -0.06 -0.03 -0.03 -0.11 0.01 0.08 0.04 -0.03 0.05 0.04 -0.02 0.05 0.08 0.00 0.06 0.04 -0.02 0.04 0.02 -0.02 0.03 0.01 -0.01 0.05 0.01 0.00 -0.07 -0.01 -0.03 -0.06 0.05 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