Gaussian 09 GINC-KIMIK2034 CBGUSER 000175514 EM64L-G09RevD.01 21-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 304.2777999999998 0 1 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49SO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11504.inp" -scrdir="/scratch/" chk=000175514.chk nprocshared=4 mem=7500MB #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 000175514 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 10 19 17 23 5 6 9 24 7 12 25 10 13 15 8 14 26 11 17 20 11 27 28 19 29 30 31 16 32 33 16 22 18 34 35 21 36 37 38 39 18 40 41 42 43 44 45 46 23 47 48 23 49 1.7012 1.725 1.2238 1.2299 1.5614 1.5837 1.5547 1.1008 1.5306 1.5465 1.097 1.547 1.5311 1.5503 1.5399 1.5251 1.1043 1.5255 1.5182 1.5396 1.538 1.0939 1.0963 1.4679 1.0812 1.0976 1.0968 1.5294 1.0981 1.0975 1.5025 1.3423 1.536 1.0944 1.0954 1.5256 1.0964 1.0983 1.0984 1.0874 1.5198 1.0938 1.0921 1.0764 1.0862 1.0931 1.0956 1.0967 1.5076 1.0942 1.0962 1.4801 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 5 5 5 6 6 9 4 4 4 7 7 12 4 4 4 10 10 13 5 5 5 8 8 14 7 7 7 11 11 17 4 4 4 11 11 27 1 1 6 6 19 8 8 8 9 9 30 5 5 5 16 16 32 6 6 16 7 7 7 18 18 34 6 6 6 21 21 36 12 12 12 13 13 38 2 2 8 14 14 14 17 17 40 1 1 10 10 42 8 8 8 44 44 45 15 15 15 23 23 47 13 13 23 3 3 21 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 6 9 24 9 24 24 7 12 25 12 25 25 10 13 15 13 15 15 8 14 26 14 26 26 11 17 20 17 20 20 11 27 28 27 28 28 6 29 19 29 29 9 30 31 30 31 31 16 32 33 32 33 33 16 22 22 18 34 35 34 35 35 21 36 37 36 37 37 13 38 39 38 39 39 8 18 18 17 40 41 40 41 41 42 43 42 43 43 44 45 46 45 46 46 23 47 48 47 48 48 23 49 49 21 22 22 111.47 113.533 104.9202 114.0528 108.0962 103.8971 109.3841 110.99 108.7674 110.7469 109.3928 107.5086 108.3485 109.9903 112.2152 108.6162 109.396 108.214 112.475 119.5089 106.3315 104.2418 108.1744 105.514 107.4942 98.2855 115.7589 116.5712 111.7237 106.6095 114.1603 110.5042 109.5167 107.4896 108.6083 106.2375 114.5864 117.3203 117.733 114.3449 118.6852 110.5117 110.4853 110.6687 109.467 109.6742 105.9284 114.0982 108.3142 110.9642 109.5565 107.8807 105.6942 115.4624 124.1114 120.3251 102.6817 112.7678 111.6202 111.06 111.0661 107.6669 113.4664 110.7384 109.5787 107.1892 108.5377 107.099 110.4828 108.0083 107.8466 110.7931 115.2947 104.01 124.7336 123.9044 111.3454 102.9961 111.0972 111.6265 108.8333 111.0726 110.9307 114.4121 115.0134 126.4446 117.094 111.1399 112.9009 112.4053 110.1829 107.3054 107.4148 106.286 112.1153 111.519 108.6216 108.7465 108.0722 107.6083 121.1809 121.9218 116.8955 121.4645 119.6355 118.8709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 6 6 6 9 9 9 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 4 10 10 10 13 13 13 5 5 5 14 14 14 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 17 17 17 20 20 20 7 7 11 11 20 20 7 7 7 11 11 11 17 17 17 4 4 4 27 27 27 28 28 28 6 6 29 29 5 5 5 32 32 32 33 33 33 6 6 6 22 22 22 6 6 16 16 7 7 7 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 2 2 2 8 8 8 15 15 47 47 48 48 13 13 49 49 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 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 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 7 12 25 7 12 25 7 12 25 10 13 15 10 13 15 10 13 15 11 27 28 11 27 28 11 27 28 8 14 26 8 14 26 8 14 26 16 32 33 16 32 33 16 32 33 1 19 29 1 19 29 1 19 29 16 22 16 22 16 22 21 36 37 21 36 37 21 36 37 11 17 20 11 17 20 11 17 20 18 34 35 18 34 35 18 34 35 9 30 31 9 30 31 9 30 31 2 18 2 18 2 18 44 45 46 44 45 46 44 45 46 8 30 31 8 30 31 8 30 31 42 43 42 43 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 23 49 23 49 17 40 41 17 40 41 17 40 41 23 47 48 23 47 48 23 47 48 14 40 41 14 40 41 3 22 3 22 3 22 3 21 3 21 -176.8786 60.6277 -57.4515 -46.4136 -168.9072 73.0135 66.3636 -56.1301 -174.2093 -151.3947 -32.8047 87.7156 78.4102 -162.9998 -42.4796 -36.5858 82.0042 -157.4755 45.2445 -76.049 167.2533 174.4094 53.1159 -63.5817 -68.1494 170.5571 53.8594 57.6528 -179.659 -60.574 -179.7084 -57.0202 62.0648 -61.3877 61.3005 -179.6146 -25.9005 -148.1975 96.2109 -147.6006 90.1024 -25.4891 92.9394 -29.3575 -144.9491 77.8042 151.8326 -61.7489 -41.6532 32.3752 178.7937 -159.5751 -85.5467 60.8718 -27.5942 148.7488 90.831 -92.8261 -150.4994 25.8435 -172.5182 66.8936 -51.0339 67.1979 -53.3904 -171.3178 -50.9753 -171.5636 70.5089 -65.3012 173.3766 60.3597 163.7828 42.4607 -70.5562 51.8345 -69.4876 177.4954 -170.9425 69.4604 -51.8972 -44.2983 -163.8954 74.7469 69.5569 -50.0403 -171.3979 60.1845 -61.1217 -178.1256 169.2454 47.9392 -69.0647 -67.8456 170.8482 53.8443 155.2518 -26.1837 40.8906 -140.5449 -84.6337 93.9308 -59.2758 62.2879 -179.3707 64.1975 -174.2387 -55.8974 -167.3898 -45.8261 72.5153 -52.2124 69.6953 -174.4874 70.7345 -167.3578 -51.5405 -174.7186 -52.8109 63.0064 -3.9947 147.8149 -148.9342 2.8754 -32.5464 -153.8722 94.283 89.0673 -32.2585 -144.1033 -156.3355 82.3387 -29.5061 62.9794 -177.3604 -59.5937 -113.513 6.1472 123.9139 0.7 -178.7907 176.8745 -2.6161 26.2536 -90.1153 145.4921 147.0317 30.6628 -93.7297 -93.1785 150.4526 26.0601 50.7187 -71.4981 170.0775 173.2913 51.0745 -67.3498 -71.3462 166.437 48.0127 178.9631 -63.0655 59.3408 0.3846 118.3559 -119.2378 159.136 -22.8356 -77.0819 100.9465 39.4553 -142.5162 175.1779 -2.8874 -5.3069 176.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 94088 LenC2= 17038 LenP2D= 54241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.65D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00256 0.00290 0.00424 0.00471 0.00538 0.00582 0.00631 0.00688 0.01166 0.01213 0.01408 0.01707 0.01967 0.02058 0.02196 0.02497 0.02690 0.02788 0.03161 0.03348 0.03475 0.03555 0.03631 0.03935 0.04099 0.04103 0.04274 0.04386 0.04640 0.04681 0.04713 0.04738 0.04914 0.04972 0.05038 0.05196 0.05261 0.05273 0.05414 0.05559 0.05606 0.05635 0.05698 0.05718 0.05942 0.06050 0.06750 0.06775 0.07232 0.07447 0.07675 0.07801 0.07916 0.08249 0.08391 0.08431 0.08600 0.08645 0.08810 0.09009 0.09585 0.10556 0.11095 0.11174 0.11829 0.11925 0.12323 0.12957 0.13522 0.14505 0.15060 0.15875 0.15987 0.15999 0.16021 0.16091 0.16166 0.16910 0.17475 0.17949 0.18578 0.19292 0.19952 0.20075 0.20365 0.21896 0.22878 0.23473 0.24506 0.24867 0.25002 0.26410 0.26707 0.27072 0.27691 0.27976 0.28110 0.28405 0.28476 0.28609 0.28673 0.28862 0.29075 0.29284 0.29515 0.30100 0.30727 0.31053 0.33005 0.33203 0.33349 0.33699 0.33861 0.33884 0.33908 0.33948 0.33983 0.34032 0.34046 0.34075 0.34109 0.34123 0.34158 0.34193 0.34266 0.34325 0.34359 0.34440 0.34506 0.34546 0.34621 0.35109 0.35265 0.35406 0.35809 0.36225 0.37266 0.54381 0.88334 0.93112 RFO step: Lambda=-3.46040623D-07. 1 2 0.00127807 0.00000099 0.00000087 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 3.66480 3.62961 2.36933 2.39958 2.96057 3.00085 2.94643 2.10199 2.91304 2.95055 2.09883 2.92754 2.90776 2.96424 2.93992 2.93502 2.11002 2.91229 2.91325 2.95372 2.93377 2.08778 2.09256 2.82977 2.07499 2.09445 2.08995 2.95063 2.08943 2.09355 2.84870 2.59406 2.94243 2.08525 2.09025 2.91682 2.08820 2.09402 2.08679 2.09210 2.92363 2.09286 2.08776 2.06666 2.06850 2.08498 2.08772 2.08768 2.89114 2.09535 2.08797 2.78832 2.07415 1.93927 1.98478 1.84959 1.96669 1.85189 1.86063 1.90200 1.93237 1.89967 1.92398 1.90947 1.89608 1.89267 1.90827 1.95568 1.96392 1.85655 1.88729 1.98881 2.10030 1.84399 1.81923 1.84179 1.85051 1.89745 1.76496 1.98723 2.03895 1.94330 1.82782 1.98886 1.92273 1.90804 1.88548 1.89708 1.85686 2.10949 1.90928 2.17810 1.95762 2.00892 1.90980 1.90774 1.93815 1.92225 1.92079 1.86474 1.97449 1.90927 1.91056 1.91059 1.89022 1.86549 2.02294 2.13414 2.12475 1.78968 1.96735 1.93688 1.95862 1.94000 1.87242 1.97384 1.92476 1.88804 1.89875 1.90615 1.86939 1.91456 1.92735 1.90959 1.93771 1.89672 1.87716 2.20428 2.18946 1.88943 1.84577 1.94756 2.00174 1.88071 1.92855 1.85721 1.97746 1.98366 2.06863 2.06785 2.01909 1.95148 1.95978 1.90703 1.87452 1.88880 1.87954 1.97450 1.92706 1.94206 1.87600 1.88650 1.85238 2.16342 2.09951 2.01998 2.11988 2.12592 2.03738 -3.06686 1.09738 -0.98560 -0.82583 -2.94478 1.25543 1.21227 -0.90668 -2.98966 -2.77066 -0.62351 1.46860 1.26181 -2.87423 -0.78212 -0.76803 1.37911 -2.81196 0.85681 -1.26545 2.98319 3.08373 0.96147 -1.07308 -1.17484 2.98609 0.95154 0.95998 3.13936 -1.05382 3.08403 -1.01978 1.07023 -1.11517 1.06422 -3.12897 -0.44653 -2.58135 1.66313 -2.55246 1.59591 -0.44280 1.63861 -0.49620 -2.53491 1.16446 2.58474 -1.12870 -0.94868 0.47160 3.04134 -3.01219 -1.59191 0.97784 -0.46135 2.62508 1.64284 -1.55391 -2.59501 0.49142 -3.01391 1.13886 -0.90029 1.20380 -0.92662 -2.96577 -0.90958 -3.04000 1.20403 -1.08488 3.04254 1.09246 2.87581 0.72004 -1.23003 0.93021 -1.22555 3.10755 -2.96267 1.21086 -0.88985 -0.70552 -2.81518 1.36730 1.23376 -0.87590 -2.97660 1.02332 -1.08302 -3.13604 3.00519 0.89885 -1.15417 -1.17967 2.99717 0.94415 2.68525 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0.00010 0.00004 -0.00018 0.00044 -0.00031 0.00001 0.00040 0.00024 0.00003 -0.00003 -0.00017 0.00001 -0.00008 0.00001 0.00003 0.00023 -0.00017 -0.00010 0.00000 0.00001 -0.00002 0.00003 0.00010 0.00000 -0.00009 -0.00011 0.00000 0.00009 -0.00023 -0.00011 0.00009 0.00003 0.00013 0.00011 -0.00058 -0.00006 -0.00014 0.00014 0.00066 0.00000 -0.00007 -0.00007 0.00013 -0.00021 0.00022 -0.00035 0.00028 -0.00015 0.00024 0.00051 -0.00039 0.00039 0.00007 -0.00054 0.00009 0.00006 0.00008 -0.00003 -0.00007 -0.00014 -0.00043 -0.00020 -0.00004 0.00014 0.00031 0.00028 -0.00001 0.00005 -0.00006 0.00025 -0.00015 -0.00010 -0.00074 -0.00084 -0.00085 -0.00065 -0.00075 -0.00076 -0.00104 -0.00113 -0.00115 -0.00028 0.00010 -0.00017 -0.00021 0.00018 -0.00009 -0.00007 0.00032 0.00005 0.00034 0.00042 0.00042 0.00050 0.00058 0.00058 0.00059 0.00067 0.00067 0.00044 0.00030 0.00027 0.00069 0.00055 0.00053 0.00043 0.00029 0.00026 0.00180 0.00200 0.00184 0.00171 0.00191 0.00175 0.00195 0.00215 0.00199 0.00262 0.00179 0.00211 0.00250 0.00167 0.00199 0.00271 0.00188 0.00220 -0.00033 -0.00004 0.00024 0.00053 -0.00014 0.00015 -0.00018 0.00002 -0.00011 -0.00057 -0.00037 -0.00050 -0.00056 -0.00036 -0.00049 0.00023 0.00062 0.00052 0.00037 0.00077 0.00067 0.00038 0.00077 0.00067 0.00001 0.00008 0.00003 -0.00011 -0.00004 -0.00009 -0.00001 0.00006 0.00001 -0.00042 -0.00037 -0.00027 -0.00106 -0.00101 -0.00091 -0.00070 -0.00065 -0.00055 -0.00106 -0.00128 -0.00069 -0.00092 -0.00100 -0.00122 0.00021 0.00028 0.00019 0.00044 0.00050 0.00042 0.00054 0.00061 0.00052 0.00011 0.00019 -0.00001 -0.00004 0.00004 -0.00016 0.00008 0.00016 -0.00004 0.00105 0.00074 0.00084 0.00053 -0.00178 -0.00153 -0.00141 -0.00186 -0.00161 -0.00149 -0.00201 -0.00176 -0.00164 0.00121 0.00083 0.00132 0.00093 0.00055 0.00104 -0.00082 -0.00034 -0.00052 -0.00004 -0.00077 -0.00110 -0.00133 -0.00077 -0.00109 -0.00132 -0.00073 -0.00105 -0.00128 0.00151 0.00177 0.00158 0.00124 0.00150 0.00131 0.00146 0.00172 0.00152 0.00112 0.00141 0.00177 0.00135 0.00163 0.00200 -0.00198 -0.00205 -0.00241 -0.00248 -0.00186 -0.00194 0.00177 0.00185 0.00131 0.00138 3.66492 3.62856 2.36924 2.39937 2.96060 3.00088 2.94647 2.10192 2.91301 2.95053 2.09875 2.92777 2.90766 2.96401 2.93988 2.93481 2.10994 2.91232 2.91311 2.95349 2.93376 2.08768 2.09248 2.82976 2.07485 2.09433 2.08990 2.95041 2.08935 2.09348 2.84880 2.59391 2.94235 2.08516 2.09018 2.91677 2.08818 2.09395 2.08672 2.09188 2.92358 2.09271 2.08772 2.06658 2.06851 2.08492 2.08765 2.08763 2.89102 2.09535 2.08787 2.78840 2.07413 1.93948 1.98455 1.84961 1.96677 1.85205 1.86041 1.90196 1.93261 1.89975 1.92396 1.90936 1.89593 1.89317 1.90800 1.95571 1.96412 1.85619 1.88721 1.98879 2.10022 1.84407 1.81920 1.84190 1.85048 1.89746 1.76451 1.98737 2.03881 1.94345 1.82807 1.98879 1.92262 1.90804 1.88551 1.89719 1.85690 2.10931 1.90972 2.17779 1.95763 2.00931 1.91004 1.90777 1.93812 1.92207 1.92080 1.86466 1.97450 1.90930 1.91080 1.91041 1.89012 1.86549 2.02294 2.13412 2.12478 1.78978 1.96735 1.93679 1.95851 1.94000 1.87251 1.97360 1.92466 1.88813 1.89878 1.90628 1.86950 1.91398 1.92729 1.90945 1.93785 1.89738 1.87715 2.20421 2.18939 1.88957 1.84556 1.94778 2.00139 1.88099 1.92841 1.85745 1.97797 1.98327 2.06902 2.06793 2.01855 1.95157 1.95984 1.90711 1.87448 1.88873 1.87939 1.97407 1.92685 1.94201 1.87614 1.88681 1.85266 2.16341 2.09956 2.01992 2.12013 2.12578 2.03728 -3.06760 1.09654 -0.98645 -0.82648 -2.94552 1.25467 1.21123 -0.90781 -2.99081 -2.77094 -0.62341 1.46843 1.26160 -2.87405 -0.78221 -0.76810 1.37943 -2.81192 0.85715 -1.26503 2.98361 3.08423 0.96205 -1.07249 -1.17425 2.98676 0.95222 0.96042 3.13966 -1.05355 3.08472 -1.01922 1.07075 -1.11474 1.06451 -3.12870 -0.44473 -2.57935 1.66498 -2.55075 1.59781 -0.44104 1.64056 -0.49406 -2.53292 1.16708 2.58653 -1.12659 -0.94618 0.47327 3.04333 -3.00947 -1.59002 0.98004 -0.46168 2.62504 1.64308 -1.55339 -2.59515 0.49157 -3.01409 1.13888 -0.90040 1.20322 -0.92700 -2.96627 -0.91014 -3.04036 1.20355 -1.08465 3.04316 1.09299 2.87619 0.72081 -1.22936 0.93059 -1.22479 3.10823 -2.96266 1.21094 -0.88981 -0.70563 -2.81522 1.36722 1.23375 -0.87584 -2.97660 1.02290 -1.08339 -3.13630 3.00413 0.89783 -1.15508 -1.18037 2.99652 0.94361 2.68420 -0.46376 0.62913 -2.51883 -1.52983 1.60540 -1.07805 1.03052 3.11460 1.07477 -3.09984 -1.01576 -2.98948 -0.88092 1.20317 -0.94497 1.15259 -3.07935 1.19763 -2.98799 -0.93675 -3.07742 -0.97985 1.07139 -0.12005 2.47802 -2.67531 -0.07725 -0.59040 -2.73131 1.48910 1.54360 -0.59731 -2.66009 -2.71178 1.43049 -0.63228 1.11294 -3.03561 -0.97397 -1.97409 0.16054 2.22218 -0.02310 -3.13748 3.06045 -0.05394 0.40426 -1.63633 2.53330 2.51992 0.47934 -1.63422 -1.66633 2.57627 0.46271 0.89031 -1.21263 3.01813 3.03496 0.93201 -1.12040 -1.21308 2.96716 0.91474 -3.10833 -1.02316 0.99961 0.03956 2.12473 -2.13568 2.74749 -0.39528 -1.40413 1.73629 0.58900 -2.55377 3.09979 -0.04062 -0.06788 3.07489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000019 0.007235 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.054181e-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 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 10 19 17 23 5 6 9 24 7 12 25 10 13 15 8 14 26 11 17 20 11 27 28 19 29 30 31 16 32 33 16 22 18 34 35 21 36 37 38 39 18 40 41 42 43 44 45 46 23 47 48 23 49 1.9393 1.9207 1.2538 1.2698 1.5667 1.588 1.5592 1.1123 1.5415 1.5614 1.1107 1.5492 1.5387 1.5686 1.5557 1.5531 1.1166 1.5411 1.5416 1.563 1.5525 1.1048 1.1073 1.4974 1.098 1.1083 1.106 1.5614 1.1057 1.1079 1.5075 1.3727 1.5571 1.1035 1.1061 1.5435 1.105 1.1081 1.1043 1.1071 1.5471 1.1075 1.1048 1.0936 1.0946 1.1033 1.1048 1.1048 1.5299 1.1088 1.1049 1.4755 1.0976 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 5 5 5 6 6 9 4 4 4 7 7 12 4 4 4 10 10 13 5 5 5 8 8 14 7 7 7 11 11 17 4 4 4 11 11 27 1 1 6 6 19 8 8 8 9 9 30 5 5 5 16 16 32 6 6 16 7 7 7 18 18 34 6 6 6 21 21 36 12 12 12 13 13 38 2 2 8 14 14 14 17 17 40 1 1 10 10 42 8 8 8 44 44 45 15 15 15 23 23 47 13 13 23 3 3 21 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 6 9 24 9 24 24 7 12 25 12 25 25 10 13 15 13 15 15 8 14 26 14 26 26 11 17 20 17 20 20 11 27 28 27 28 28 6 29 19 29 29 9 30 31 30 31 31 16 32 33 32 33 33 16 22 22 18 34 35 34 35 35 21 36 37 36 37 37 13 38 39 38 39 39 8 18 18 17 40 41 40 41 41 42 43 42 43 43 44 45 46 45 46 46 23 47 48 47 48 48 23 49 49 21 22 22 111.1117 113.7198 105.9736 112.6832 106.1056 106.6065 108.9768 110.7169 108.8429 110.2361 109.4048 108.6372 108.442 109.3357 112.0525 112.5244 106.3723 108.1336 113.9505 120.3384 105.6529 104.2342 105.5269 106.0263 108.7161 101.1248 113.86 116.823 111.343 104.7261 113.9532 110.164 109.3224 108.0302 108.6949 106.3903 120.8649 109.3938 124.796 112.1633 115.1024 109.4234 109.3055 111.0481 110.1367 110.0529 106.842 113.1298 109.3931 109.4673 109.4686 108.3019 106.8849 115.9057 122.277 121.7393 102.5411 112.7211 110.9751 112.2207 111.1536 107.2818 113.0926 110.2808 108.1764 108.7902 109.2142 107.1082 109.696 110.4289 109.4115 111.0228 108.674 107.5531 126.2959 125.4466 108.2565 105.755 111.5869 114.6912 107.7568 110.498 106.4102 113.3 113.6553 118.5237 118.4791 115.6851 111.8115 112.2871 109.2649 107.4018 108.2201 107.6894 113.1305 110.4121 111.2716 107.4866 108.0886 106.1333 123.9546 120.293 115.7361 121.4599 121.8065 116.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 6 6 6 9 9 9 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 4 10 10 10 13 13 13 5 5 5 14 14 14 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 17 17 17 20 20 20 7 7 11 11 20 20 7 7 7 11 11 11 17 17 17 4 4 4 27 27 27 28 28 28 6 6 29 29 5 5 5 32 32 32 33 33 33 6 6 6 22 22 22 6 6 16 16 7 7 7 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 2 2 2 8 8 8 15 15 47 47 48 48 13 13 49 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 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 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 7 12 25 7 12 25 7 12 25 10 13 15 10 13 15 10 13 15 11 27 28 11 27 28 11 27 28 8 14 26 8 14 26 8 14 26 16 32 33 16 32 33 16 32 33 1 19 29 1 19 29 1 19 29 16 22 16 22 16 22 21 36 37 21 36 37 21 36 37 11 17 20 11 17 20 11 17 20 18 34 35 18 34 35 18 34 35 9 30 31 9 30 31 9 30 31 2 18 2 18 2 18 44 45 46 44 45 46 44 45 46 8 30 31 8 30 31 8 30 31 42 43 42 43 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 23 49 23 49 17 40 41 17 40 41 17 40 41 23 47 48 23 47 48 23 47 48 14 40 41 14 40 41 3 22 3 22 3 22 3 21 3 -175.7183 62.8751 -56.4709 -47.3166 -168.7232 71.9308 69.4577 -51.9489 -171.2949 -158.7469 -35.7244 84.1445 72.2964 -164.6812 -44.8122 -44.0051 79.0174 -161.1137 49.0916 -72.5049 170.9242 176.6848 55.0882 -61.4827 -67.3132 171.0903 54.5194 55.0027 179.8721 -60.3795 176.7017 -58.4289 61.3195 -63.8943 60.9751 -179.2765 -25.5842 -147.9002 95.2906 -146.2454 91.4387 -25.3705 93.8855 -28.4304 -145.2396 66.7186 148.0948 -64.6698 -54.3555 27.0207 174.2561 -172.5857 -91.2095 56.026 -26.4336 150.406 94.1279 -89.0325 -148.6834 28.1562 -172.6842 65.2518 -51.583 68.9725 -53.0915 -169.9262 -52.1152 -174.1792 68.986 -62.159 174.3247 62.5935 164.7719 41.2555 -70.4757 53.2972 -70.2191 178.0497 -169.7484 69.3769 -50.9844 -40.4233 -161.298 78.3407 70.6893 -50.1854 -170.5467 58.632 -62.0523 -179.6817 172.1845 51.5002 -66.1291 -67.5903 171.7254 54.096 153.8536 -26.4979 36.0861 -144.2653 -87.5958 92.0528 -61.7801 59.0284 178.4427 61.5547 -177.6368 -58.2225 -171.3159 -50.5074 68.9069 -54.1494 66.0277 -176.4331 68.6212 -171.2016 -53.6625 -176.3278 -56.1507 61.3885 -6.9383 141.9375 -153.3325 -4.4566 -33.7254 -156.405 85.3997 88.5484 -34.1312 -152.3265 -155.2584 82.062 -36.1333 63.6977 -173.9754 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 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3.758239 2.542476 5.939637 6.025075 5.112680 3.862901 4.956713 4.633292 7.663603 7.077773 4.773466 4.034082 8.425285 8.601614 1.788862 1.784018 0.000000 4.480698 9.299637 2.878524 4.410957 5.333073 2.931731 6.709701 6.940284 4.824464 2.826123 6.370368 5.741764 3.416810 7.948189 2.192195 4.892484 8.477129 9.040866 2.792505 6.841965 1.108812 3.115452 2.142339 4.999057 5.095288 7.086617 4.515669 4.697212 3.068804 6.896795 6.832540 6.167077 6.671746 8.353646 7.869816 2.470210 3.095574 5.435737 5.181589 9.675805 9.797965 2.801023 2.965897 5.866443 7.540064 7.338080 0.000000 5.904873 9.165790 2.610858 4.802907 5.337358 3.555537 6.669862 6.791936 5.086511 4.095662 6.515173 5.899716 3.918358 7.699678 2.200154 5.396531 8.309982 8.811040 4.414750 6.311230 1.104904 3.402244 2.147368 5.668294 4.746895 7.300111 4.449417 5.256350 4.278035 7.263956 6.901118 6.066512 6.949462 8.199212 7.382549 2.551595 2.483893 5.892146 5.975450 9.600881 9.404317 4.299572 4.717784 5.231785 6.856220 6.784251 1.769503 0.000000 5.033647 9.480804 2.623906 4.646683 4.517106 3.550832 6.003715 7.044835 5.990031 4.354831 7.173378 3.789794 2.146877 6.694120 3.924456 2.740496 8.331442 8.174584 4.237058 7.166982 3.537186 1.097593 2.188227 5.007240 4.361908 6.345916 6.017638 6.409219 5.347088 7.513305 8.071559 3.695482 4.678330 6.588187 6.562404 5.003364 4.021261 2.392721 3.546860 8.659505 8.884065 3.387555 5.141160 6.382240 7.407400 8.107354 4.066046 4.263751 0.000000 0.4376421 0.1495829 0.1401372 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 94088 LenC2= 16946 LenP2D= 53794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.86D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1324.33303443990 -1324.39147671192 -0.058442272018 -1324.70257676905 -0.311100057128 -1324.73220100659 -0.029624237539 -1324.82271953285 -0.090518526261 -1324.82691068917 -0.004191156324 -1324.82751159858 -0.000600909408 -1324.82765853925 -0.000146940668 -1324.82767308092 -0.000014541670 -1324.82766544903 0.000007631889 -1324.82766572431 -0.000000275286 -1324.82766611231 -0.000000387992 -1324.82766649784 -0.000000385529 -1324.82766660205 -0.000000104214 -1324.82766660689 -0.000000004844 -1324.82766660738 -0.000000000483 -1324.82766660739 -0.000000000017 -1324.82766660740 -0.000000000005 -1324.82766661 18 1.320936160962e+03 -7.599207128442e+03 2.705015005114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 983040000 MDV= 92535463 LenX= 92535463 LenY= 92450922 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62280386e-01 -1.34203129e-03 -2.75878406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032727589 -0.003804105 -0.148415648 -0.036731730 -0.033723960 0.006451757 0.047383928 0.026071652 0.024682222 -0.003242957 0.002220475 0.001822631 0.002479025 -0.002989897 -0.004783131 -0.004951809 -0.003385580 0.009241707 0.016842344 0.006262325 0.007574816 0.003862028 0.000647337 -0.012496799 0.003595372 0.005210660 0.003636805 -0.026507064 0.013120720 0.084819602 -0.001770973 -0.006819832 0.000874353 -0.008638319 0.006424838 0.005031794 -0.028102510 -0.003896494 -0.022321676 0.001041069 0.012304926 -0.007479444 -0.002799931 -0.006847397 -0.001921644 0.000825960 0.017272486 -0.002870275 0.006699794 0.008716111 0.003389697 0.011944719 0.005653123 0.005271840 0.072279438 -0.022338920 0.025949437 -0.001061203 0.002705139 0.003815922 -0.008348144 0.002340583 0.003104029 0.010074961 -0.005185030 0.019459845 -0.025567019 -0.008040525 -0.022944116 0.003289461 -0.000170615 -0.009603331 0.000767311 0.002219276 0.008155285 -0.000916978 -0.006377585 -0.004494527 0.002827970 0.001182041 0.007223923 0.003210798 -0.006366843 -0.001659705 -0.001156778 -0.009135143 0.005232051 -0.003014520 0.000036021 -0.006889706 -0.002177359 -0.004616386 0.004136786 -0.000747467 0.005228214 0.002503775 -0.005954213 -0.001688043 -0.004608933 0.003064121 0.005013299 -0.003496136 0.001735930 0.003743546 0.005182731 -0.004646969 -0.005584834 0.000989412 -0.004727989 0.003940847 0.001894396 0.005644172 0.004675411 0.000703392 0.002990951 -0.011108669 -0.001133343 -0.006517396 0.000481671 -0.005103015 -0.010234371 0.000947538 -0.000316215 0.000149976 0.009788768 0.012179569 0.004543128 -0.006521011 0.002971715 0.006701905 0.000553831 0.000935592 -0.001797260 0.006504562 0.000716623 -0.002906803 -0.005140579 0.001307474 0.004713056 -0.005328498 -0.001959968 0.005133873 -0.000450374 0.005451129 0.003446057 0.006254920 -0.002212696 0.148415648 0.018535647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.88470145912 -1324.88472408881 -0.000022629687 -1324.88472387416 0.000000214648 -1324.88472426094 -0.000000386782 -1324.88472434848 -0.000000087540 -1324.88472435997 -0.000000011486 -1324.88472436142 -0.000000001447 -1324.88472436150 -0.000000000081 -1324.88472436151 -0.000000000013 -1324.88472436156 -0.000000000052 -1324.88472436 10 1.319034468213e+03 -7.503851658377e+03 2.658370399482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 983040000 MDV= 92535463 LenX= 92535463 LenY= 92450922 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082630 -18.761185 -18.748098 -9.989289 -9.984571 -9.961658 -9.947860 -9.947077 -9.941522 -9.923111 -9.919890 -9.919534 -9.916777 -9.914778 -9.912147 -9.911715 -9.911409 -9.909603 -9.909379 -9.908668 -9.906278 -9.903095 -9.902217 -7.682814 -5.707322 -5.701256 -5.691209 -0.956325 -0.940176 -0.819114 -0.796625 -0.774613 -0.738658 -0.733117 -0.709420 -0.686783 -0.668708 -0.656324 -0.625075 -0.603634 -0.592480 -0.582931 -0.572220 -0.565947 -0.543433 -0.527262 -0.511989 -0.496904 -0.468050 -0.463893 -0.450397 -0.441681 -0.436754 -0.431796 -0.422581 -0.413381 -0.404952 -0.400757 -0.399875 -0.392216 -0.386607 -0.376599 -0.371811 -0.364628 -0.364030 -0.355594 -0.353627 -0.349383 -0.345510 -0.344019 -0.329563 -0.327796 -0.326269 -0.322193 -0.314025 -0.311378 -0.308042 -0.303547 -0.298701 -0.293958 -0.291630 -0.278119 -0.276080 -0.267259 -0.260605 -0.238726 -0.199439 -0.198402 -0.195334 -0.096332 -0.069337 -0.040110 -0.018150 0.009310 0.053796 0.064015 0.066592 0.072505 0.077392 0.081250 0.087637 0.092182 0.096552 0.098923 0.104033 0.112048 0.115426 0.117358 0.122220 0.123069 0.126260 0.131820 0.135830 0.137032 0.143582 0.146144 0.149898 0.154229 0.159023 0.160973 0.167217 0.171536 0.177160 0.177285 0.182342 0.187775 0.192188 0.194215 0.196350 0.201754 0.207717 0.210807 0.219117 0.224055 0.229455 0.234379 0.238779 0.240103 0.243919 0.255474 0.260804 0.268501 0.277021 0.283804 0.290003 0.293413 0.297843 0.305312 0.310670 0.313953 0.316343 0.319786 0.330583 0.332991 0.342882 0.351148 0.352685 0.357392 0.364911 0.365557 0.370136 0.378539 0.386462 0.392895 0.397479 0.405890 0.409049 0.415501 0.418760 0.424612 0.438345 0.446234 0.454526 0.460973 0.465020 0.467934 0.472895 0.479387 0.484426 0.492675 0.495328 0.506033 0.510379 0.517902 0.526746 0.535840 0.541169 0.552922 0.559468 0.573580 0.575279 0.580163 0.590730 0.603141 0.616012 0.624429 0.638429 0.645038 0.658786 0.677035 0.681408 0.694613 0.724475 0.732244 0.745343 0.765045 0.784386 0.813792 0.818213 0.839423 0.844883 0.851812 0.865191 0.871524 0.873655 0.885344 0.888079 0.902204 0.924079 0.937093 0.951098 0.960050 0.967470 0.979394 0.990203 1.000229 1.010520 1.022007 1.043916 1.052092 1.061303 1.077276 1.085729 1.087365 1.102370 1.114599 1.126639 1.129565 1.141444 1.158711 1.166620 1.178821 1.192257 1.207553 1.211263 1.220255 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74112 1.22723 0.97911 1.00789 1.08177 0.91750 1.79355 1.81220 1.78731 0.21221 0.20940 0.21352 0.62727 0.86733 0.54532 0.53618 0.99366 0.39032 1.13254 0.85913 0.97912 0.85438 1.19040 1.17936 0.99852 0.30505 0.32744 0.35146 1.13255 0.85913 0.97694 0.86876 1.01944 1.16003 1.17990 0.27306 0.37357 0.38784 1.17436 0.81393 0.71586 0.64278 0.83227 0.86217 0.90709 0.00971 0.02563 0.10793 1.17431 0.81390 0.71776 0.60409 0.86489 0.85871 0.89329 0.03132 0.07660 0.13100 1.17436 0.81372 0.71698 0.61582 0.87077 0.84961 0.85858 -0.02341 -0.14267 -0.14709 1.17434 0.81394 0.71670 0.63782 0.86878 0.85875 0.88671 0.06168 0.05652 0.11734 1.17433 0.81385 0.71968 0.54539 0.86435 0.88128 0.84720 -0.07974 -0.01553 -0.07387 1.17426 0.81410 0.71661 0.67804 0.86437 0.89365 0.90723 0.10905 0.20643 0.18639 1.17443 0.81392 0.72379 0.75119 0.88585 0.92917 0.76078 0.05973 0.24015 0.20499 1.17428 0.81412 0.71925 0.67755 0.85857 0.87913 0.92395 0.10565 0.11681 0.26112 1.17431 0.81416 0.72273 0.65275 0.85751 0.90109 0.89215 0.08182 0.20792 0.15352 1.17452 0.81373 0.76113 0.42599 0.84347 0.85009 0.83472 -0.01654 -0.13197 -0.04717 1.17427 0.81417 0.71924 0.65291 0.84290 0.89166 0.92776 0.07943 0.14509 0.27447 1.17428 0.81411 0.71899 0.68911 0.87551 0.93091 0.85226 0.12888 0.27361 0.09764 1.17422 0.81409 0.71840 0.71954 0.87028 0.92393 0.89481 0.13954 0.22057 0.16531 1.17474 0.81366 0.79392 0.39485 0.89404 0.86755 0.65928 0.09441 0.07927 0.18910 1.17427 0.81415 0.72300 0.64769 0.89292 0.86299 0.91984 0.12843 0.11975 0.22589 1.17434 0.81415 0.73349 0.74045 0.87613 0.98293 0.77616 0.07993 0.29600 0.16812 1.17423 0.81423 0.72082 0.73230 0.92904 0.92749 0.85296 0.24906 0.24817 0.14796 1.17424 0.81410 0.72173 0.67405 0.87082 0.89134 0.92540 0.10006 0.14567 0.22844 1.17437 0.81392 0.74558 0.62098 0.86969 0.89956 0.85641 0.15739 0.22911 0.22029 1.17464 0.81388 0.79237 0.35103 0.79436 0.83232 0.83313 0.07926 0.06876 0.10036 0.51372 0.26764 0.51788 0.22838 0.51496 0.26414 0.51953 0.24531 0.51650 0.26275 0.51379 0.19520 0.51302 0.26951 0.51245 0.25812 0.51583 0.26569 0.51595 0.26303 0.51572 0.25220 0.51486 0.26612 0.51597 0.25880 0.51309 0.25230 0.51393 0.25619 0.50621 0.24288 0.50562 0.24509 0.50721 0.24452 0.50809 0.19218 0.50978 0.21222 0.51298 0.25630 0.51227 0.25721 0.50917 0.24812 0.50859 0.25078 0.50783 0.23959 0.51072 0.22537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.057107 -0.177407 -0.231239 -0.091707 -0.165876 0.413327 -0.192573 0.323065 -0.550136 -0.543989 -0.530435 -0.457959 0.492029 -0.521909 -0.555291 -0.640689 0.039195 -0.508928 -0.641721 -0.796256 -0.545853 -0.587300 0.159886 0.218639 0.253734 0.220903 0.235164 0.220752 0.291005 0.217467 0.229425 0.218477 0.221011 0.232077 0.219025 0.225226 0.234608 0.229879 0.250915 0.249291 0.248273 0.299732 0.278004 0.230711 0.230519 0.242713 0.240623 0.252579 0.263906 0.00000 -4.47178248e-01 1.96286750e-01 -5.91854756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1366 0.4989 -0.1504 1.2504 -186.4468 -146.1906 -149.1444 -24.1210 -4.5607 -10.3957 -25.8529 14.4033 11.4496 -24.1210 -4.5607 -10.3957 -19.6369 49.5619 69.5914 -17.4984 16.2214 -45.6574 -54.9478 23.0582 21.0866 -36.3967 -9194.0787 -1795.8080 -1689.7529 -613.8561 -133.9842 108.8842 -178.4910 158.1617 -174.4248 -1650.5739 -1633.2964 -616.6667 -164.2549 19.0491 39.4816 0 -1324.8847244 2.812E-9 3.54E-5 -19.2209663,10.7084983,8.5124679,-17.9333618,-3.3907795,-7.7289269 C01 [X(C20H26O2S1)] -0.4471782 0.1962867 -0.0591855 @ 0.000142459 0.000002656 0.000102739 0.000030169 0.000039248 -0.000004261 -0.000072680 -0.000016232 -0.000023129 -0.000024325 0.000040179 -0.000020084 -0.000002677 -0.000022458 0.000032329 0.000025517 0.000014282 -0.000008431 -0.000042136 0.000003358 -0.000018323 -0.000017889 0.000021753 0.000084519 0.000000748 -0.000042120 -0.000010138 0.000072654 -0.000115996 0.000064170 -0.000007339 0.000001133 -0.000015799 -0.000009226 -0.000001038 0.000015369 -0.000045168 0.000029831 0.000106967 0.000005213 -0.000019654 0.000029573 -0.000011806 0.000021989 -0.000029769 0.000025246 -0.000002552 -0.000091573 0.000040362 0.000010222 -0.000039542 -0.000019324 0.000010122 -0.000044221 -0.000166210 0.000056881 -0.000105639 0.000003399 0.000003122 -0.000032443 0.000037032 0.000007790 0.000011124 -0.000008607 -0.000034888 -0.000013348 0.000037810 -0.000020399 0.000025777 -0.000012201 0.000007634 0.000023415 -0.000007175 -0.000001709 -0.000005236 -0.000002082 0.000006092 0.000006025 0.000006429 0.000003920 -0.000019517 -0.000009854 0.000022924 0.000004042 -0.000016043 0.000037251 -0.000011537 0.000010432 0.000011196 0.000022184 -0.000000751 0.000013636 -0.000013484 0.000022938 -0.000018199 0.000002575 0.000025487 0.000017203 0.000009333 -0.000004463 -0.000014864 0.000017481 0.000000453 -0.000003880 -0.000000913 -0.000014629 -0.000006052 -0.000014477 0.000008840 -0.000009936 -0.000012179 -0.000015608 -0.000014251 0.000006216 -0.000039693 0.000037311 0.000023124 -0.000000659 0.000017172 0.000030187 0.000023188 0.000010430 0.000017136 0.000031533 -0.000045373 0.000000617 0.000009331 -0.000001476 -0.000048484 -0.000011941 0.000003918 -0.000000159 0.000009086 -0.000014377 0.000006395 0.000004658 0.000012012 0.000000486 -0.000009501 -0.000017864 -0.000037344 -0.000011391 -0.000026835 -0.000020966 0.000010396 -0.000013111 -0.000000786 304.2777999999998 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49SO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000175514 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49SO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26204.inp" -scrdir="/scratch/" chk=000175514-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 000175514 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000115 0.067006 0.024550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.481251e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.5621003011 290 668 290 89 89 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49SO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.175184 0.000000 6.098770 10.572499 0.000000 3.512685 5.316318 5.721240 0.000000 4.723451 4.970209 5.940643 1.566666 0.000000 3.040322 6.841179 4.288433 1.587983 2.601597 0.000000 5.656773 3.577410 7.458629 2.530094 1.541514 3.949125 0.000000 6.261125 2.497397 8.078860 2.999345 2.596859 4.453473 1.555741 0.000000 4.335249 4.590631 6.606162 1.559183 2.617390 2.619613 2.933434 2.525179 0.000000 1.939328 7.602139 4.837348 2.545217 3.909147 1.549186 5.057423 5.424020 3.181563 0.000000 5.402333 3.089041 8.012438 2.608973 3.058699 4.020016 2.516753 1.541119 1.552484 4.597587 0.000000 4.654425 6.109570 5.808329 2.573507 1.561362 3.097721 2.545414 3.960756 3.975040 4.287047 4.444922 0.000000 3.442785 7.649301 3.659628 2.550968 2.807774 1.538722 4.311972 5.228496 3.935710 2.567874 5.138408 2.509392 0.000000 7.044267 3.690895 8.292262 4.000428 2.684618 5.276634 1.553145 2.453743 4.417996 6.500700 3.814811 3.178227 5.351913 0.000000 4.350019 7.223890 3.723409 2.617764 3.366071 1.568609 4.655051 4.817689 2.989000 2.496092 4.451616 4.146848 2.516072 5.868075 0.000000 3.623188 7.352139 4.917142 2.803652 2.605984 2.582042 3.865224 5.114896 4.361905 3.457501 5.214998 1.561408 1.507470 4.716623 3.837540 0.000000 7.448172 1.253797 9.531639 4.401801 3.828736 5.918744 2.392167 1.541628 3.950530 6.834484 2.625983 4.924672 6.581486 2.475118 6.355284 6.235094 0.000000 7.914301 2.493088 9.667641 4.908965 3.897187 6.359950 2.426306 2.502907 4.911799 7.434367 3.839041 4.587727 6.674398 1.557067 6.910605 6.069327 1.547116 0.000000 1.920705 9.059047 4.565392 3.920694 5.120350 2.699996 6.366661 6.873943 4.679000 1.497449 6.079241 5.152081 3.062244 7.740302 3.457496 3.947551 8.266167 8.768464 0.000000 7.154431 3.219744 7.815693 3.692829 3.176699 4.810010 2.613557 1.563041 3.087911 5.952793 2.563500 4.620440 5.578614 3.078261 4.674466 5.757312 2.458610 3.236811 7.389918 0.000000 4.838175 8.758117 2.445582 4.000212 4.655500 2.596579 6.061372 6.334688 4.497407 3.086489 5.986873 5.099471 2.939768 7.181719 1.543514 4.442563 7.865508 8.332435 3.389015 6.100640 0.000000 4.375057 8.803456 2.400945 3.800390 3.916767 2.551068 5.453185 6.332181 5.041715 3.398271 6.320129 3.531086 1.372720 6.334528 2.852350 2.516742 7.708933 7.737329 3.461796 6.435051 2.559061 0.000000 5.033522 9.400561 1.269804 4.461658 4.783592 3.019661 6.305300 6.908766 5.367951 3.669588 6.780786 4.763774 2.514777 7.248402 2.564838 3.899847 8.377560 8.579502 3.635570 6.757347 1.529925 1.475516 0.000000 2.892559 5.453952 6.355701 1.112326 2.156582 2.176916 2.794757 3.427009 2.158622 2.595868 2.875673 2.689295 2.906530 4.256913 3.517598 2.746845 4.608293 5.062320 3.834924 4.456667 4.760128 4.263559 5.101905 0.000000 5.424648 5.306447 5.464688 2.193618 1.110655 2.795704 2.178869 2.875795 2.954224 4.283453 3.510988 2.186270 2.952081 2.965591 3.032568 3.126224 4.161895 4.222566 5.462789 2.863058 4.248800 3.749311 4.393692 3.074116 0.000000 5.265015 3.655707 7.983362 2.703573 2.133496 4.195205 1.116575 2.144080 3.175090 5.040866 2.632373 2.732802 4.556655 2.148617 5.181269 3.880579 2.641128 2.687172 6.292570 3.529773 6.573172 5.822495 6.791610 2.501105 3.065579 0.000000 5.058569 4.914130 6.263507 2.199824 2.973980 2.828025 3.413080 2.810016 1.104803 3.567567 2.166231 4.423979 4.146023 4.733097 2.580235 4.830162 4.286533 5.262558 5.015113 2.764181 4.072598 5.028351 5.097313 3.081268 2.887981 3.938099 0.000000 3.910798 5.238805 6.860856 2.190845 3.555472 2.866701 3.910846 3.480129 1.107333 2.849597 2.176797 4.740857 4.325549 5.430853 3.271300 4.845874 4.776771 5.836629 4.287786 4.089386 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5.353268 6.327610 7.332500 2.394282 2.672529 4.963954 5.526011 5.602859 4.698555 0.000000 2.828359 7.371220 5.613430 2.867437 3.062135 2.794520 4.100915 5.293293 4.360817 3.208192 5.157518 2.193779 2.137015 5.098205 4.279710 1.107093 6.348580 6.286153 3.626520 6.169275 4.940701 3.259289 4.558543 2.390058 3.826923 3.822933 5.032197 4.649760 4.144870 5.006056 6.203578 3.063516 2.368209 4.888363 5.571212 4.998241 4.590365 1.783956 0.000000 8.041129 2.803402 10.339060 5.378603 4.459637 6.873613 2.976290 3.237703 5.465311 7.822150 4.326793 4.922427 7.135258 2.218083 7.611638 6.347110 2.159913 1.107495 9.103885 4.233883 9.033458 8.271236 9.226199 5.306648 4.982478 2.816546 5.984945 6.285098 7.988398 4.136208 4.914649 5.169352 4.356116 2.431331 3.083344 7.809595 7.129101 6.990111 6.414585 0.000000 8.962139 2.837197 10.294068 5.838675 4.744061 7.231078 3.369866 3.268491 5.765585 8.381470 4.679024 5.428622 7.512161 2.254376 7.631108 6.954687 2.193446 1.104794 9.727183 3.576927 9.023265 8.482440 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3.758239 2.542476 5.939638 6.025075 5.112680 3.862902 4.956714 4.633294 7.663605 7.077774 4.773466 4.034082 8.425286 8.601614 1.788862 1.784018 0.000000 4.480697 9.299637 2.878524 4.410957 5.333072 2.931730 6.709700 6.940283 4.824464 2.826123 6.370367 5.741764 3.416809 7.948188 2.192195 4.892484 8.477128 9.040865 2.792505 6.841964 1.108812 3.115451 2.142338 4.999056 5.095288 7.086617 4.515669 4.697212 3.068804 6.896794 6.832540 6.167077 6.671745 8.353646 7.869816 2.470210 3.095574 5.435737 5.181589 9.675805 9.797964 2.801022 2.965896 5.866443 7.540064 7.338080 0.000000 5.904872 9.165790 2.610859 4.802907 5.337359 3.555537 6.669862 6.791936 5.086511 4.095662 6.515172 5.899716 3.918358 7.699679 2.200154 5.396532 8.309981 8.811040 4.414751 6.311229 1.104904 3.402244 2.147368 5.668294 4.746895 7.300111 4.449417 5.256351 4.278035 7.263955 6.901118 6.066512 6.949462 8.199212 7.382549 2.551595 2.483893 5.892147 5.975451 9.600881 9.404317 4.299572 4.717784 5.231785 6.856219 6.784251 1.769503 0.000000 5.033647 9.480803 2.623906 4.646683 4.517105 3.550831 6.003714 7.044835 5.990030 4.354831 7.173377 3.789793 2.146877 6.694120 3.924455 2.740496 8.331441 8.174583 4.237058 7.166982 3.537185 1.097593 2.188227 5.007239 4.361907 6.345915 6.017637 6.409219 5.347088 7.513304 8.071558 3.695482 4.678330 6.588186 6.562403 5.003363 4.021260 2.392721 3.546860 8.659505 8.884064 3.387555 5.141160 6.382240 7.407399 8.107354 4.066045 4.263751 0.000000 C20H26O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49SO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4376421 0.1495829 0.1401372 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= 18915 NPrTT= 94088 LenC2= 16946 LenP2D= 53794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.86D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1324.42327619797 -1324.41637712236 0.006899075604 -1324.72594821054 -0.309571088177 -1324.71886985304 0.007078357500 -1324.86280377859 -0.143933925550 -1324.88158651310 -0.018782734505 -1324.88368143698 -0.002094923881 -1324.88436297312 -0.000681536141 -1324.88441478462 -0.000051811502 -1324.88463230401 -0.000217519390 -1324.88463030205 0.000002001959 -1324.88463360090 -0.000003298851 -1324.88463361642 -0.000000015522 -1324.88463370835 -0.000000091924 -1324.88463372389 -0.000000015540 -1324.88463372414 -0.000000000251 -1324.88463372424 -0.000000000096 -1324.88463372427 -0.000000000037 -1324.88463372 18 1.319034828007e+03 -7.503851842012e+03 2.658370279979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565366. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 3.50D+02 1.10D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.26D+02 2.53D+00. 147 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.95D-01 4.12D-02. 147 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.43D-04 7.35D-04. 80 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.10D-08 7.04D-06. 7 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 8.93D-13 9.73D-08. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 9.81D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 678 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.388 -19.569 203.294 -9.214 3.923 199.309 430.108 -84.873 400.825 -27.223 37.204 371.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7421.400S 2017-09-21T11:55:13.000+02:00 -88.08262 -18.76119 -18.74810 -9.98930 -9.98457 -9.96166 -9.94786 -9.94708 -9.94151 -9.92311 -9.91989 -9.91954 -9.91678 -9.91478 -9.91215 -9.91172 -9.91139 -9.90959 -9.90938 -9.90866 -9.90628 -9.90310 -9.90222 -7.68281 -5.70732 -5.70125 -5.69120 -0.95633 -0.94018 -0.81911 -0.79663 -0.77461 -0.73866 -0.73312 -0.70942 -0.68679 -0.66871 -0.65633 -0.62508 -0.60364 -0.59248 -0.58293 -0.57222 -0.56595 -0.54344 -0.52726 -0.51199 -0.49691 -0.46805 -0.46390 -0.45040 -0.44168 -0.43675 -0.43179 -0.42258 -0.41338 -0.40495 -0.40076 -0.39988 -0.39222 -0.38661 -0.37660 -0.37181 -0.36463 -0.36403 -0.35560 -0.35363 -0.34938 -0.34551 -0.34402 -0.32956 -0.32780 -0.32627 -0.32220 -0.31403 -0.31138 -0.30804 -0.30355 -0.29870 -0.29396 -0.29163 -0.27812 -0.27608 -0.26726 -0.26060 -0.23872 -0.19943 -0.19840 -0.19534 -0.09633 -0.06934 -0.04011 -0.01815 0.00931 0.05379 0.06401 0.06660 0.07251 0.07740 0.08125 0.08763 0.09218 0.09655 0.09893 0.10403 0.11205 0.11543 0.11736 0.12222 0.12307 0.12626 0.13182 0.13583 0.13703 0.14358 0.14614 0.14989 0.15423 0.15903 0.16097 0.16721 0.17153 0.17716 0.17728 0.18234 0.18777 0.19219 0.19421 0.19634 0.20175 0.20771 0.21081 0.21912 0.22406 0.22945 0.23438 0.23878 0.24009 0.24392 0.25548 0.26080 0.26851 0.27701 0.28380 0.29002 0.29340 0.29784 0.30531 0.31067 0.31397 0.31634 0.31978 0.33058 0.33300 0.34287 0.35114 0.35269 0.35740 0.36490 0.36554 0.37013 0.37855 0.38646 0.39289 0.39747 0.40590 0.40906 0.41550 0.41877 0.42461 0.43834 0.44622 0.45453 0.46097 0.46503 0.46795 0.47291 0.47939 0.48442 0.49267 0.49533 0.50604 0.51038 0.51791 0.52675 0.53586 0.54117 0.55290 0.55946 0.57358 0.57533 0.58016 0.59074 0.60315 0.61601 0.62443 0.63846 0.64503 0.65881 0.67702 0.68141 0.69462 0.72447 0.73225 0.74537 0.76506 0.78440 0.81379 0.81821 0.83941 0.84488 0.85179 0.86519 0.87152 0.87364 0.88533 0.88806 0.90219 0.92409 0.93709 0.95110 0.96005 0.96747 0.97940 0.99021 1.00023 1.01052 1.02202 1.04392 1.05210 1.06132 1.07728 1.08573 1.08736 1.10236 1.11459 1.12664 1.12956 1.14145 1.15872 1.16663 1.17884 1.19225 1.20755 1.21126 1.22026 1.22976 1.24136 1.26448 1.27323 1.29822 1.33544 1.35465 1.35984 1.39572 1.43643 1.45527 1.47999 1.51457 1.58321 1.65541 1.70842 1.71780 5.13981 5.14692 5.18929 7.36962 22.37209 22.44844 22.49793 22.54552 22.55713 22.57580 22.58855 22.59330 22.61254 22.62455 22.64347 22.66468 22.67544 22.67826 22.68594 22.70966 22.73146 22.74388 22.74738 22.76695 41.54895 41.56209 191.59435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.057111 -0.177427 -0.231240 -0.091643 -0.165497 0.413637 -0.192882 0.323015 -0.550183 -0.544084 -0.530289 -0.458166 0.491935 -0.521891 -0.555871 -0.640455 0.039246 -0.508900 -0.641789 -0.796260 -0.545801 -0.587220 0.159832 0.218590 0.253711 0.220982 0.235194 0.220788 0.291036 0.217439 0.229397 0.218500 0.221043 0.232080 0.219041 0.225278 0.234658 0.229854 0.250810 0.249302 0.248267 0.299733 0.278005 0.230705 0.230521 0.242727 0.240628 0.252600 0.263934 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 S O O C C C C C C C C C C C C C C C C C C C C 0.057111 -0.177427 -0.231240 0.126947 0.088214 0.413637 0.028100 0.323015 -0.094201 -0.253048 -0.083453 -0.018623 0.491935 -0.070770 -0.095934 -0.159791 0.039246 -0.011331 -0.064051 -0.092308 -0.052573 -0.323286 0.159832 0.00000 -4.51897638e-01 -9.74548032e-02 1.68086343e-01 2.66387710e+02 -1.95687196e+01 2.03293879e+02 -9.21434277e+00 3.92325948e+00 1.99309494e+02 -19.8700 -4.5797 -0.0015 -0.0001 0.0010 9.2797 30.5473 42.3756 47.2607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3885 42.2141 47.0928 64.6574 86.7685 125.0381 135.4815 148.2099 159.0228 178.3327 183.9932 194.2433 217.7127 231.8519 268.3808 272.9033 277.0048 302.8606 318.3232 334.4876 355.9546 369.1389 388.0015 412.3838 431.5608 441.6568 467.6747 493.2493 510.8898 534.5058 538.1838 563.5298 571.9524 575.5558 585.7079 616.2182 630.6684 659.0344 696.8317 699.5830 728.8019 769.9965 805.7428 818.5542 826.2898 844.4167 858.6350 873.2753 883.3147 901.4254 913.8457 923.4976 939.5946 953.7234 965.9518 979.0071 985.8779 1004.8151 1010.9212 1013.4747 1028.7947 1041.1749 1046.4167 1057.3601 1072.7822 1077.0262 1087.0883 1091.3199 1107.8550 1120.2009 1128.6623 1135.4241 1154.1893 1157.2307 1169.4375 1179.4842 1191.3576 1197.4778 1201.8634 1218.3611 1236.8248 1238.8462 1250.0473 1256.5111 1261.1128 1273.1654 1283.7063 1290.8440 1292.1038 1298.1080 1309.9080 1319.1985 1320.6062 1329.7210 1336.3183 1339.0546 1345.9124 1348.7158 1366.0400 1368.7606 1383.6757 1426.6188 1441.0602 1446.7757 1461.2550 1463.1210 1468.2873 1470.0046 1475.5926 1477.6609 1491.7859 1497.9262 1581.3573 1624.9899 1655.4768 2901.0829 2944.0438 2963.7357 2976.1581 2979.4922 2980.4729 2984.2031 2986.7556 2986.8942 2991.2585 2999.2309 3005.8712 3038.6363 3039.2642 3046.2572 3055.3035 3057.7395 3058.3532 3062.7553 3072.9248 3079.3700 3087.6226 3096.6900 3102.5674 3123.8987 3207.6564 6.7783 4.6918 6.2958 5.5366 3.1968 4.2949 5.3213 2.3763 2.8915 3.0824 3.0934 2.6884 2.4410 2.1005 2.7582 2.4452 2.5164 3.0270 2.8921 2.8911 3.6232 3.0696 2.6953 3.6300 3.6519 3.5617 3.6672 4.2839 2.7668 2.5818 2.1842 3.5175 3.4031 4.0460 6.4317 4.3560 4.3606 4.1339 2.7553 3.3672 2.8636 2.0685 1.8745 1.9669 1.9854 2.0077 2.3150 1.6813 2.2275 1.1142 1.5924 1.8700 1.8760 2.2434 1.7473 2.0341 2.0830 2.0617 1.9087 1.7352 1.9998 2.8819 1.9928 2.3330 2.1277 1.4851 2.3030 2.2117 1.8332 2.2546 2.4390 1.5403 1.9839 1.5710 1.7407 2.2888 1.4827 1.6023 1.5801 1.4140 2.0122 1.7419 1.4339 1.7618 1.4113 1.8824 1.3985 1.3958 1.3188 1.3873 1.3549 1.4536 1.5075 1.5418 1.4807 1.3579 1.5068 1.4920 1.6130 1.4532 1.1849 1.0797 1.0890 1.1356 1.0732 1.0873 1.0799 1.0759 1.0842 1.0999 1.0791 1.0588 10.0205 7.5979 12.0532 1.0804 1.0814 1.0848 1.0604 1.0631 1.0625 1.0624 1.0616 1.0418 1.0581 1.0602 1.0657 1.0998 1.0993 1.0986 1.0986 1.0978 1.0981 1.1012 1.1017 1.0992 1.0987 1.0567 1.0853 1.0914 1.1170 0.0037 0.0049 0.0082 0.0136 0.0142 0.0396 0.0575 0.0308 0.0431 0.0578 0.0617 0.0598 0.0682 0.0665 0.1171 0.1073 0.1138 0.1636 0.1727 0.1906 0.2705 0.2464 0.2391 0.3637 0.4007 0.4093 0.4726 0.6141 0.4255 0.4346 0.3727 0.6581 0.6559 0.7897 1.3000 0.9745 1.0219 1.0579 0.7883 0.9709 0.8962 0.7226 0.7170 0.7765 0.7986 0.8435 1.0056 0.7554 1.0240 0.5334 0.7835 0.9397 0.9758 1.2023 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