Gaussian 09 GINC-KIMIK2063 CBGUSER 000081647 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,14,15,10,11,12,13,4,5,6,7,17,18,19,2,3,8,9,16,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.3,18.3,19.3/rA:48OCCCCCCC3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s1s8s9;s8;s9;s17s18;s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28332.inp" -scrdir="/scratch/" chk=000081647.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081647 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 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 20 16 45 4 5 8 21 6 7 9 22 10 23 24 11 25 26 12 27 28 13 29 30 16 17 16 18 14 31 32 14 33 34 15 35 36 15 37 38 39 40 41 42 19 43 19 44 20 46 47 48 1.3641 0.9693 1.5389 1.5388 1.5178 1.0984 1.5388 1.5388 1.5179 1.0979 1.5278 1.097 1.0952 1.5279 1.098 1.0964 1.5279 1.0971 1.0971 1.5277 1.0972 1.0971 1.394 1.3941 1.395 1.3947 1.5259 1.097 1.096 1.5258 1.097 1.0959 1.5258 1.097 1.0958 1.5259 1.0959 1.097 1.0969 1.0958 1.097 1.0958 1.3948 1.0838 1.3948 1.0869 1.4914 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 10 10 23 2 2 2 11 11 25 3 3 3 12 12 27 3 3 3 13 13 29 2 2 16 3 3 16 4 4 4 14 14 31 5 5 5 14 14 33 6 6 6 15 15 35 7 7 7 15 15 37 10 10 10 11 11 39 12 12 12 13 13 41 1 1 8 8 8 19 9 9 19 17 17 18 19 19 19 46 46 47 1 2 2 2 2 2 2 3 3 3 3 3 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 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 45 5 8 21 8 21 21 7 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 16 17 17 16 18 18 14 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 15 37 38 37 38 38 11 39 40 39 40 40 13 41 42 41 42 42 8 9 9 19 43 43 19 44 44 18 20 20 46 47 48 47 48 48 110.9002 110.9729 111.8244 104.6559 111.8743 108.5624 108.6202 110.9712 111.8235 106.3808 111.8672 106.3723 109.1088 111.4377 110.6224 111.9279 109.4236 105.9154 107.3185 111.4349 109.8998 110.6982 109.2133 109.1187 106.3338 111.4311 110.0191 110.8843 109.2652 108.589 106.5114 111.4377 110.882 110.0187 108.589 109.2671 106.5051 120.7269 119.1542 120.119 120.7737 119.2208 120.0055 111.6557 109.4341 109.677 109.4605 109.6184 106.8758 111.6566 109.413 109.6006 109.4913 109.6181 106.9448 111.6592 109.4371 109.6128 109.4602 109.649 106.9043 111.6562 109.6234 109.4393 109.6412 109.4579 106.9048 111.6867 109.4354 109.631 109.4105 109.6244 106.9345 111.6882 109.4073 109.6438 109.4005 109.6412 106.9416 120.0563 120.0104 119.9333 119.9389 122.6259 117.4111 120.0007 120.6273 119.3719 120.0027 119.996 120.0013 110.0664 110.9173 111.4554 108.852 108.479 106.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 5 5 21 21 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 7 7 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 17 17 2 2 16 16 3 3 18 18 3 3 16 16 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 43 43 9 9 44 44 17 17 17 18 18 18 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 20 8 9 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 16 17 16 17 16 17 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 16 18 16 18 16 18 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 1 9 1 9 19 43 19 43 1 8 1 8 19 44 19 44 11 39 40 11 39 40 11 39 40 10 39 40 10 39 40 10 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 42 18 20 18 20 17 20 17 20 46 47 48 46 47 48 -24.1162 155.8971 -54.721 -176.6922 63.6802 179.5947 57.6235 -62.0041 62.1919 -59.7792 -179.4069 54.7204 -66.485 176.3535 -179.6232 59.1714 -57.9901 -59.771 179.0236 61.8621 -147.4106 32.6085 87.4021 -92.5788 -32.4162 147.6029 -54.7234 -176.0729 66.3611 179.6037 58.2542 -59.3117 60.5737 -60.7758 -178.3417 54.7266 -66.3609 176.0826 -179.6249 59.2876 -58.2689 -60.5759 178.3367 60.7802 -117.3833 62.5988 117.438 -62.5799 0.0196 -179.9983 54.8034 -66.5426 176.5147 177.4652 56.1191 -60.8235 -67.1448 171.5092 54.5666 -54.8091 66.5619 -176.4684 66.7957 -171.8333 -54.8635 -177.3546 -55.9835 60.9862 54.808 -66.542 176.5162 176.5953 55.2454 -61.6964 -67.6075 171.0425 54.1007 -54.8053 -176.509 66.5413 67.6115 -54.0922 -171.0419 -176.5978 61.6985 -55.2512 0.0194 -179.9938 -179.9998 -0.0131 179.9732 1.8057 -0.0078 -178.1753 -0.0061 -179.9929 -179.9881 0.0251 -179.9986 0.1293 -0.0163 -179.8885 -54.6496 66.6546 -176.3576 66.6811 -172.0147 -55.0269 -176.3949 -55.0906 61.8971 54.6511 -66.6676 176.3629 -66.6746 172.0068 55.0372 176.3002 54.9815 -61.988 -54.648 66.6256 -176.387 66.6886 -172.0378 -55.0504 -176.3353 -55.0618 61.9256 54.6457 -66.6318 176.3863 176.3391 55.0616 -61.9203 -66.6901 172.0324 55.0504 0.0166 -179.9912 178.2781 -1.7297 -0.0045 -179.9967 179.8692 -0.123 -82.5487 37.9749 157.0452 97.4435 -142.033 -22.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 13643 LenP2D= 42852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.36D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00429 0.00515 0.00527 0.00567 0.00574 0.00608 0.00678 0.00822 0.00880 0.01469 0.01587 0.01661 0.01851 0.01885 0.01933 0.01961 0.02136 0.02159 0.02162 0.02176 0.02203 0.02550 0.03717 0.03732 0.03740 0.03809 0.03936 0.03969 0.04173 0.04191 0.04806 0.04844 0.04871 0.04891 0.04931 0.04969 0.05144 0.05200 0.05535 0.05562 0.05676 0.05736 0.06075 0.06303 0.06524 0.06589 0.07196 0.07232 0.07986 0.08037 0.08101 0.08117 0.08129 0.08143 0.08154 0.08159 0.08228 0.08246 0.08339 0.08502 0.08544 0.08665 0.12055 0.12070 0.12092 0.12121 0.13251 0.14233 0.15588 0.16000 0.16002 0.16013 0.16033 0.16119 0.16216 0.16675 0.17083 0.17933 0.21187 0.21433 0.22648 0.23555 0.24375 0.24945 0.25037 0.25558 0.27381 0.27449 0.27569 0.27741 0.28276 0.28283 0.29239 0.29312 0.29395 0.29406 0.29623 0.30151 0.30592 0.31487 0.32649 0.33842 0.33878 0.33939 0.33982 0.33999 0.34000 0.34009 0.34012 0.34016 0.34019 0.34021 0.34028 0.34047 0.34059 0.34089 0.34131 0.34142 0.34146 0.34151 0.34158 0.34169 0.34198 0.34224 0.34288 0.34446 0.35174 0.35527 0.36974 0.43114 0.43277 0.46549 0.46846 0.47210 0.48446 0.52935 0.55001 RFO step: Lambda=-3.32236114D-07. 1 2 3 0.00159440 0.00000167 0.00000000 0.00000129 0.00000057 0.00000057 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 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 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0.00020 0.00023 0.00009 0.00006 0.00009 -0.00005 0.00017 0.00020 0.00006 0.00020 0.00030 0.00032 0.00013 0.00022 0.00025 0.00007 0.00016 0.00019 0.00027 0.00015 0.00019 0.00042 0.00030 0.00033 0.00042 0.00030 0.00033 0.00014 -0.00003 0.00011 -0.00006 0.00000 0.00018 -0.00018 -0.00001 -0.00128 -0.00115 -0.00129 -0.00146 -0.00133 -0.00147 2.68112 1.86918 2.92970 2.95377 2.89344 2.11548 2.94547 2.93916 2.88461 2.09112 2.92357 2.09197 2.09580 2.92286 2.09517 2.09267 2.92294 2.09201 2.09774 2.92374 2.09698 2.09235 2.69477 2.67270 2.68021 2.67623 2.92482 2.09814 2.09242 2.92407 2.09884 2.09228 2.92431 2.09743 2.09350 2.92470 2.09352 2.09750 2.09714 2.09235 2.09813 2.09325 2.67651 2.07072 2.67260 2.07359 2.87245 2.09376 2.08849 2.08702 1.92176 1.91055 2.00283 1.83468 1.93816 1.86893 1.90132 1.92029 1.94326 1.87206 1.96729 1.87736 1.87940 1.94144 1.92026 1.90745 1.92988 1.89520 1.86784 1.95009 1.88280 1.92965 1.91346 1.92957 1.85520 1.94635 1.90990 1.90487 1.92695 1.91053 1.86327 1.94344 1.91464 1.91229 1.90182 1.92688 1.86300 2.09072 2.13849 2.05306 2.11148 2.12101 2.05042 1.94549 1.90868 1.91709 1.90661 1.92247 1.86154 1.94265 1.91022 1.91794 1.90464 1.92457 1.86197 1.94456 1.90350 1.92020 1.90435 1.92501 1.86427 1.94429 1.91990 1.90549 1.92445 1.90399 1.86380 1.94094 1.90470 1.92375 1.90354 1.92461 1.86451 1.93814 1.90464 1.92511 1.90461 1.92496 1.86471 2.11678 2.03131 2.13500 2.13020 2.08038 2.07261 2.13527 2.07229 2.07561 2.06234 2.10765 2.11307 1.94479 1.94743 1.94501 1.86954 1.87134 1.88185 0.11993 -3.03640 -0.99220 -3.13687 1.10024 3.09844 0.95378 -1.09230 1.01008 -1.13459 3.10251 0.98596 -1.11841 -3.14021 -3.06800 1.11082 -0.91098 -0.99421 -3.09858 1.16281 -2.76633 0.42214 1.33876 -1.75596 -0.71543 2.47303 -0.97396 -3.11103 1.13902 3.11517 0.97810 -1.05504 1.06315 -1.07392 -3.10707 0.97705 -1.12966 3.11374 -3.12580 1.05067 -0.98911 -1.05674 3.11974 1.07995 -1.91010 1.20582 2.20535 -0.96193 0.13748 -3.02979 0.99314 -1.11692 3.12893 3.13227 1.02221 -1.01512 -1.10655 3.06657 1.02924 -0.97066 1.13614 -3.10779 1.11572 -3.06066 -1.02141 -3.12772 -1.02092 1.01833 0.97363 -1.12958 3.11420 3.10088 0.99767 -1.04174 -1.13604 3.04394 1.00453 -0.98228 -3.12174 1.12162 1.13194 -1.00752 -3.04735 -3.11054 1.03319 -1.00664 0.03325 -3.09272 3.13024 0.00427 3.09062 -0.05212 -0.00506 3.13539 -0.00518 3.12150 -3.12210 0.00459 -3.13005 0.01563 -0.01328 3.13241 -0.95916 1.14153 -3.09922 1.15210 -3.03039 -0.98795 -3.09186 -0.99116 1.05127 0.94646 -1.15492 3.08601 -1.16362 3.01819 0.97593 3.07976 0.97838 -1.06387 -0.96063 1.13960 -3.10015 1.14208 -3.04087 -0.99744 -3.09843 -0.99820 1.04523 0.96523 -1.13502 3.10484 3.10207 1.00182 -1.04150 -1.13955 3.04339 1.00006 -0.00307 3.12118 3.13967 -0.01927 0.01261 -3.11158 -3.13308 0.02592 -1.45071 0.63819 2.74293 1.67302 -2.52126 -0.41652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000025 0.008391 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.528373e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 20 16 45 4 5 8 21 6 7 9 22 10 23 24 11 25 26 12 27 28 13 29 30 16 17 16 18 14 31 32 14 33 34 15 35 36 15 37 38 39 40 41 42 19 43 19 44 20 46 47 48 1.4184 0.9892 1.5503 1.563 1.5312 1.1196 1.5586 1.5554 1.5266 1.1066 1.5471 1.107 1.1091 1.5468 1.1087 1.1074 1.5467 1.1071 1.1101 1.5472 1.1097 1.1072 1.4262 1.4142 1.4183 1.4162 1.5478 1.1103 1.1073 1.5474 1.1107 1.1072 1.5475 1.1099 1.1079 1.5477 1.1079 1.11 1.1098 1.1073 1.1103 1.1077 1.4164 1.0958 1.4142 1.0974 1.52 1.108 1.1052 1.1044 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 10 10 23 2 2 2 11 11 25 3 3 3 12 12 27 3 3 3 13 13 29 2 2 16 3 3 16 4 4 4 14 14 31 5 5 5 14 14 33 6 6 6 15 15 35 7 7 7 15 15 37 10 10 10 11 11 39 12 12 12 13 13 41 1 1 8 8 8 19 9 9 19 17 17 18 19 19 19 46 46 47 1 2 2 2 2 2 2 3 3 3 3 3 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 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 45 5 8 21 8 21 21 7 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 16 17 17 16 18 18 14 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 15 37 38 37 38 38 11 39 40 39 40 40 13 41 42 41 42 42 8 9 9 19 43 43 19 44 44 18 20 20 46 47 48 47 48 48 110.1107 109.4874 114.7575 105.1116 111.043 107.0603 108.9459 110.0299 111.3271 107.2754 112.7028 107.5873 107.6702 111.2244 110.0192 109.2886 110.5873 108.5871 107.022 111.727 107.8883 110.5486 109.6322 110.5564 106.3026 111.516 109.4282 109.1396 110.4104 109.4702 106.7517 111.3696 109.6932 109.5604 108.9664 110.4016 106.7357 119.7781 122.5266 117.6408 120.9997 121.499 117.4849 111.4595 109.3524 109.845 109.2473 110.1479 106.6653 111.3075 109.4388 109.89 109.1313 110.27 106.6866 111.4156 109.0624 110.0165 109.1175 110.2889 106.8177 111.3954 109.9978 109.1828 110.2632 109.0955 106.7853 111.2193 109.126 110.224 109.0656 110.2674 106.8237 111.0532 109.1212 110.2998 109.1222 110.2947 106.8424 121.2926 116.3954 122.3058 122.0602 119.1788 118.761 122.3572 118.7114 118.9311 118.1464 120.7624 121.0838 111.4296 111.5754 111.4369 107.1128 107.2206 107.8327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 5 5 21 21 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 7 7 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 17 17 2 2 16 16 3 3 18 18 3 3 16 16 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 43 43 9 9 44 44 17 17 17 18 18 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 18 18 18 18 19 19 19 19 19 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 8 9 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 16 17 16 17 16 17 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 16 18 16 18 16 18 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 1 9 1 9 19 43 19 43 1 8 1 8 19 44 19 44 11 39 40 11 39 40 11 39 40 10 39 40 10 39 40 10 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 42 18 20 18 20 17 20 17 20 46 47 48 46 47 7.1187 -173.7692 -56.8608 -179.7476 63.0197 177.5034 54.6166 -62.6161 57.8419 -65.0449 177.7224 56.4844 -64.0907 -179.9397 -175.7734 63.6515 -52.1975 -56.9605 -177.5356 66.6154 -158.4947 24.2536 76.6829 -100.5689 -40.9892 141.7591 -55.79 -178.2389 65.279 178.5247 56.0758 -60.4064 60.9654 -61.4835 -177.9656 55.9547 -64.7582 178.3859 -179.1458 60.1413 -56.7146 -60.6055 178.6815 61.8256 -109.5528 68.9403 126.2589 -55.248 7.7671 -173.7398 56.9062 -63.9894 179.2732 179.4658 58.5703 -58.1672 -63.3897 175.7147 58.9772 -55.5857 65.1244 -178.036 63.9661 -175.3239 -58.4842 -179.1571 -58.447 58.3926 55.7929 -64.72 178.4288 177.6759 57.163 -59.6883 -65.083 174.4041 57.5528 -56.2479 -178.8241 64.3043 64.8906 -57.6857 -174.5572 -178.1931 59.2307 -57.6409 1.9034 -177.1555 179.2879 0.2289 177.0336 -3.034 -0.2738 179.6586 -0.2804 178.8219 -178.832 0.2702 -179.3041 0.9195 -0.7601 179.4635 -54.9614 65.4048 -177.5803 65.9955 -173.6383 -56.6233 -177.1539 -56.7877 60.2273 54.2166 -66.1853 176.8104 -66.6741 172.924 55.9197 176.4475 56.0456 -60.9587 -55.0516 65.2775 -177.6439 65.429 -174.2419 -57.1634 -177.5309 -57.2018 59.8768 55.2882 -65.0403 177.8835 177.7117 57.3832 -59.693 -65.3153 174.3562 57.28 -0.1839 178.8322 179.8834 -1.1005 0.7221 -178.2908 -179.502 1.4852 -83.0464 36.6317 157.2322 95.9406 -144.3813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,10,11,12,13,4,5,6,7,17,18,19,2,3,8,9,16,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.3,18.3,19.3/rA:48OCCCCCCC3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s1s8s9;s8;s9;s17s18;s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855432 0.000000 2.856467 5.063995 0.000000 4.249893 1.538883 6.246640 0.000000 3.465074 1.538761 5.723569 2.535955 0.000000 3.931739 6.026318 1.538818 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7.157541 2.598221 8.946584 9.078275 7.659857 6.368126 2.503033 3.094590 4.074501 4.228630 9.648066 10.745958 8.317263 8.729438 0.000000 5.651517 8.030071 3.527264 9.443250 7.984712 2.189258 3.989921 6.917571 4.730028 10.561939 9.280457 1.107853 3.514717 10.529865 2.193411 5.680484 7.284618 5.307690 6.600554 7.509668 8.162159 3.794383 9.695331 9.597647 8.115761 7.094438 2.532862 2.506270 4.217435 5.040064 10.649574 11.536324 9.323910 9.463703 1.780687 0.000000 5.913725 8.301584 3.522990 9.459645 9.020654 3.989324 2.189450 7.071304 4.746382 10.677964 10.298359 3.514541 1.107866 11.240450 2.193249 5.830252 7.346189 5.217335 6.549234 7.360271 8.126930 3.790553 9.217616 9.864698 9.408797 8.429698 5.037142 4.223775 2.499298 2.530041 10.512003 11.517104 10.118900 10.905500 3.840643 4.360056 0.000000 4.730199 7.431462 2.832701 8.737286 7.993399 3.392274 2.180485 6.400532 4.236828 9.800359 9.150705 2.829365 1.109957 10.226339 2.179746 5.027189 6.995897 5.151052 6.486885 7.592528 7.130434 2.592315 8.630524 9.247995 8.510657 7.290094 4.218746 4.074455 3.091230 2.508356 9.553117 10.730568 8.863020 9.697899 2.655886 3.840509 1.780338 0.000000 6.061638 3.431036 8.305650 2.837894 2.840198 8.861887 9.522843 4.683576 7.049255 2.180131 2.178941 10.211341 10.787761 1.109785 11.215733 5.824551 5.094975 7.277286 6.442473 7.230782 4.002606 8.195130 3.840329 2.639519 2.664309 3.842763 8.201801 9.138104 9.816542 9.383331 3.093474 2.498599 3.091340 2.494374 10.125462 10.726447 11.652316 10.727938 0.000000 6.345710 4.006255 8.930137 3.517831 3.515633 9.618894 10.117921 5.495733 7.816169 2.192410 2.192559 10.841229 11.283390 1.107259 11.828117 6.455231 6.210522 8.285190 7.607201 8.557986 4.097056 8.613031 4.363840 3.824855 3.845623 4.362690 8.971777 10.063760 10.571466 9.866929 2.500858 2.536278 2.495026 2.543055 10.587269 11.433330 12.143588 11.056043 1.780155 0.000000 6.197020 8.466317 3.419466 9.705961 8.860653 2.835638 2.833743 7.123716 4.638731 10.999944 10.264631 2.180175 2.180345 11.306223 1.110297 5.921485 7.226626 4.869772 6.245654 6.911223 8.566448 4.035729 9.679081 9.881551 9.009050 8.168665 3.845212 2.666952 2.654583 3.841849 11.050194 11.871428 10.292914 10.681129 3.092542 2.503584 2.504536 3.092569 11.525771 12.278126 0.000000 6.429110 9.064069 4.008437 10.421863 9.375439 3.517842 3.518215 7.892762 5.481295 11.573074 10.644085 2.193457 2.193549 11.815458 1.107729 6.542348 8.274314 6.084292 7.497311 8.369281 8.977737 4.162070 10.434588 10.741865 9.685515 8.562325 4.361811 3.849496 3.839181 4.362548 11.483282 12.519891 10.509586 11.017984 2.503214 2.537562 2.536084 2.503712 12.161768 12.701769 1.781159 0.000000 4.641603 2.792498 5.463100 2.628572 3.678384 6.189852 6.242586 2.170705 3.936653 4.122391 4.863185 7.704983 7.746828 4.783620 8.274396 3.426692 1.095827 3.419038 2.168124 2.743074 3.723097 5.894292 2.643335 2.141114 3.339072 4.283470 6.009788 6.070222 6.140138 6.103242 4.793640 4.507052 5.482833 5.618607 8.034837 8.320018 8.388563 8.074976 4.604198 5.856665 8.267116 9.358387 0.000000 4.576066 5.461657 2.761978 6.306617 6.149282 3.130112 2.923181 3.931987 2.168669 7.793050 7.669376 4.407249 4.264149 8.295488 4.520488 3.417734 3.421996 1.097367 2.169253 2.751239 5.928002 3.812253 6.192937 6.242456 6.048496 5.913834 3.663320 2.543529 2.286229 3.358230 8.098205 8.466287 7.985092 8.261811 5.159379 4.986634 4.772074 5.031356 8.321533 9.371328 4.193510 5.619935 4.323164 0.000000 0.989174 2.408197 3.817661 3.857194 2.801621 4.771434 4.967469 2.519519 3.245091 4.504617 3.652191 5.759862 5.919351 4.724366 6.568756 1.988747 3.918218 4.407344 4.702945 6.203195 1.872252 3.239882 4.194632 4.588597 3.713125 2.356025 4.424598 5.507305 5.693867 4.782694 4.264425 5.561105 3.312925 4.363617 5.415382 6.573408 6.811964 5.589731 5.382501 5.482046 7.184708 7.372297 4.645445 5.368473 0.000000 6.246375 5.536060 5.617124 5.534121 6.534598 6.270065 5.710041 4.332505 4.401144 7.049016 7.863088 7.641729 7.190676 7.867549 7.715647 4.851931 3.043029 3.136571 2.183748 1.108001 6.220056 6.449495 5.125233 5.165063 6.213039 6.854680 6.554742 5.733527 5.103144 5.613255 7.564055 7.313428 8.373716 8.604162 8.299269 8.222574 7.498307 7.867207 7.688043 8.928106 7.349387 8.802693 3.101202 3.269175 6.643047 0.000000 6.271081 5.190367 5.946071 5.172527 5.824086 6.299116 6.443595 4.136093 4.615509 6.626794 7.147139 7.783072 7.901674 7.150680 8.174621 4.871231 2.749042 3.406496 2.183435 1.105196 6.108666 6.748836 5.097054 4.518799 5.237076 6.184672 6.303202 5.736430 5.913487 6.547031 7.344929 6.898223 7.849123 7.723050 8.428379 8.206011 8.400347 8.541111 6.764071 8.229272 7.826835 9.277410 2.555506 3.708920 6.594697 1.780389 0.000000 6.249953 5.999521 5.120802 6.328513 6.669650 5.339917 5.343198 4.637226 4.105177 7.854322 8.132606 6.688434 6.693091 8.389633 6.869722 4.866609 3.443570 2.699544 2.181104 1.104408 6.766973 6.097848 6.184187 5.882075 6.223567 6.769442 5.593173 4.588276 4.603577 5.597154 8.424635 8.267318 8.707529 8.703391 7.482371 7.076715 7.087256 7.485514 8.133178 9.491546 6.369012 7.948338 3.767037 2.464890 6.812069 1.780992 1.785710 0.000000 0.6316445 0.1604143 0.1397502 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= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 13586 LenP2D= 42574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -814.438106983062 -814.581055171843 -0.142948188781 -814.917697603737 -0.336642431894 -814.921023560935 -0.003325957198 -814.930216245390 -0.009192684454 -814.931270550501 -0.001054305111 -814.931301702354 -0.000031151853 -814.931305454769 -0.000003752415 -814.931030781796 0.000274672973 -814.931038046518 -0.000007264721 -814.931036769682 0.000001276836 -814.931038369632 -0.000001599950 -814.931038402379 -0.000000032747 -814.931038402803 -0.000000000424 -814.931038402905 -0.000000000102 -814.931038402954 -0.000000000049 -814.931038403 16 8.118505116669e+02 -5.069297226864e+03 1.854889996580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40336561e-01 1.13899923e-02 -2.21673474e-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 8 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 1 1 0.020048049 0.032431968 0.007544019 0.002492045 -0.009569046 0.003340117 -0.003053605 0.000977030 0.000276461 -0.007493793 0.002076647 0.000958875 -0.001642779 0.002373621 -0.000493866 0.000986370 0.001235143 -0.003062573 0.000898445 0.000091978 0.002837537 -0.028523841 -0.002589255 0.003326612 0.026913207 0.013279494 0.003080873 -0.001903322 0.001038543 0.003694806 -0.001467133 0.001808769 -0.003754663 0.001605549 0.000241364 -0.002700948 0.001533542 -0.000804977 0.002971007 -0.003988736 0.002055277 0.000695348 0.004406319 0.002338637 0.000142619 -0.001985257 -0.024714355 -0.006424964 0.006925897 -0.002980731 -0.004397001 -0.003890018 -0.000856713 0.001300762 0.003775302 -0.011486591 -0.004591493 0.000339661 -0.007135983 -0.004066842 0.000019499 0.009416816 0.004877670 -0.003842166 0.005814122 0.001030326 0.004634087 -0.002626606 0.004019867 0.002919769 -0.006466204 -0.005496473 0.000952946 -0.006171848 -0.002737810 0.006871291 0.003905205 -0.004632273 -0.005417592 0.001319255 -0.004316842 0.000005578 -0.008255084 -0.000365675 -0.000001810 -0.007904126 -0.002026384 -0.005077891 -0.000001440 0.004758998 0.000177619 0.006671280 0.005220362 -0.004809647 -0.004061574 0.004180115 0.000683686 0.006960001 0.004585331 -0.002248382 0.003531336 -0.006437245 -0.001447010 0.007915702 0.000949024 0.003714624 0.000298954 -0.007123842 0.004228881 -0.001728125 0.006600264 -0.001453066 0.007845851 0.001537703 -0.001933244 -0.006230319 -0.004999641 -0.007105152 0.003078871 0.000187435 0.002367621 -0.007871653 -0.001321968 0.007479503 0.003214442 0.000147960 -0.007421980 -0.000443567 0.001219735 0.005655920 -0.001420352 -0.000841200 -0.013705280 0.008560587 -0.002206499 -0.000990231 -0.007749840 0.005045250 -0.005559172 -0.004275476 -0.001708340 0.005325698 -0.003137030 -0.000822532 0.032431968 0.006728492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.945917547578 -814.946950433520 -0.001032885942 -814.946947277734 0.000003155786 -814.946955741796 -0.000008464062 -814.947434831657 -0.000479089861 -814.947440668937 -0.000005837280 -814.947438340859 0.000002328077 -814.947441301257 -0.000002960397 -814.947441364176 -0.000000062920 -814.947441364916 -0.000000000739 -814.947441365059 -0.000000000143 -814.947441365071 -0.000000000013 -814.947441365 12 8.104997295135e+02 -5.026230785654e+03 1.834171838041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.779981 -9.948493 -9.913313 -9.903548 -9.898489 -9.895987 -9.893573 -9.893179 -9.892729 -9.892472 -9.891057 -9.889313 -9.886722 -9.885819 -9.883218 -9.878771 -9.878602 -9.878115 -9.877159 -9.876718 -0.956417 -0.774430 -0.755537 -0.737704 -0.697909 -0.691007 -0.669132 -0.655591 -0.653120 -0.631116 -0.607475 -0.570526 -0.549310 -0.541883 -0.531076 -0.518286 -0.503916 -0.493315 -0.475788 -0.474212 -0.431789 -0.420227 -0.410759 -0.394052 -0.392243 -0.386743 -0.383439 -0.376305 -0.374790 -0.367111 -0.364261 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1.17431 0.81424 0.72279 0.62823 0.86488 0.89172 0.89537 0.07981 0.17572 0.15372 1.17431 0.81424 0.72255 0.62809 0.87615 0.89884 0.87657 0.10985 0.17926 0.12132 1.17431 0.81428 0.72339 0.62051 0.88563 0.89255 0.87353 0.13769 0.14768 0.11865 1.17431 0.81428 0.72364 0.62238 0.88601 0.90714 0.85677 0.14605 0.18607 0.06657 1.17442 0.81371 0.76078 0.44170 0.96683 0.74025 0.82934 0.17297 0.06646 0.22239 1.17434 0.81388 0.74390 0.60775 0.93088 0.91264 0.78313 0.16400 0.19003 0.26307 1.17435 0.81387 0.74645 0.58114 0.92789 0.91590 0.78017 0.23564 0.18008 0.25794 1.17437 0.81396 0.75048 0.39905 0.91745 0.89418 0.77525 -0.27275 -0.11695 0.20165 1.17420 0.81430 0.72259 0.73519 0.93212 0.87663 0.92085 0.25851 0.17055 0.23511 0.51517 0.32534 0.51404 0.23068 0.51396 0.27042 0.51408 0.30027 0.51216 0.27605 0.51563 0.26063 0.51505 0.26934 0.51454 0.29119 0.51531 0.29602 0.51484 0.27217 0.51348 0.29485 0.51485 0.28260 0.51353 0.29941 0.51455 0.27993 0.51340 0.29215 0.51508 0.28862 0.51515 0.28905 0.51351 0.29241 0.51321 0.29347 0.51518 0.28348 0.51345 0.30105 0.51540 0.28820 0.51835 0.24285 0.51731 0.24516 0.48439 0.16336 0.50806 0.26137 0.51064 0.26804 0.51130 0.26615 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 O 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 H H -0.423054 -0.185336 -0.209871 -0.445596 -0.440817 -0.443122 -0.445084 0.395233 0.436490 -0.413748 -0.399167 -0.400791 -0.401157 -0.388230 -0.383225 -0.188856 -0.583622 -0.613433 0.463314 -0.840053 0.159489 0.255284 0.215612 0.185658 0.211796 0.223736 0.215616 0.194264 0.188677 0.212994 0.191667 0.202552 0.187065 0.205515 0.194444 0.196294 0.195799 0.194077 0.193322 0.201343 0.185499 0.196400 0.238801 0.237531 0.352246 0.230569 0.221317 0.222558 0.00000 -7.81770433e-01 -4.73494251e-02 2.06226371e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9871 -0.1204 0.0524 1.9914 -114.0889 -118.6900 -125.0509 -3.2228 -0.9307 1.4083 5.1877 0.5866 -5.7743 -3.2228 -0.9307 1.4083 -17.9809 -6.3786 -1.6021 -6.7955 -0.6140 -1.5286 -3.4380 5.8397 0.1976 -1.5262 -8455.5707 -1870.4723 -646.5097 -5.8847 1.6510 -12.5232 67.4244 2.8888 49.5625 -1700.8030 -1523.1541 -430.1469 27.6638 -5.9622 -3.6565 0 -814.9474414 9.747E-9 5.63E-5 3.8569298,0.4361027,-4.2930325,-2.3960769,-0.6919407,1.0470511 C01 [X(C19H28O1)] -0.7817704 -0.0473494 0.0206226 @ -0.000082111 0.000252156 0.000096952 0.000047445 0.000029293 0.000083630 -0.000110732 -0.000026713 -0.000006540 -0.000004669 0.000016063 -0.000048596 -0.000057953 0.000037418 -0.000037822 0.000000743 0.000000081 0.000014147 0.000006978 -0.000016972 0.000018285 0.000132660 0.000239464 -0.000045879 -0.000005158 -0.000027439 -0.000032306 0.000036100 -0.000010430 -0.000032557 0.000066362 -0.000024198 0.000011599 0.000005661 0.000003707 -0.000003694 -0.000027780 -0.000007710 -0.000003984 -0.000043911 -0.000007979 0.000002626 0.000006718 0.000001987 -0.000006902 -0.000050553 -0.000387341 -0.000051379 -0.000060952 -0.000128226 0.000031741 0.000161721 0.000002923 0.000011973 -0.000114491 0.000093461 0.000021917 0.000002551 -0.000016212 0.000030644 0.000021555 -0.000053837 -0.000016016 0.000046107 0.000003293 0.000008631 -0.000023280 0.000009694 -0.000001205 -0.000011130 0.000005630 0.000015747 0.000007356 0.000001211 0.000009526 -0.000028328 -0.000012127 0.000001729 0.000014305 0.000004356 0.000009361 0.000011582 0.000025226 -0.000001437 -0.000003512 0.000033295 0.000008036 0.000008076 0.000001408 -0.000006126 -0.000023967 -0.000005632 -0.000008468 0.000009760 0.000002487 -0.000001101 -0.000016684 -0.000014210 -0.000015622 0.000005191 -0.000000092 0.000012369 0.000012247 -0.000015166 -0.000001083 -0.000007228 0.000007461 0.000018584 -0.000009271 0.000009018 -0.000011047 -0.000002294 -0.000010192 -0.000005105 0.000010552 0.000017278 0.000009454 0.000021480 -0.000016073 0.000002897 0.000005273 0.000019422 0.000007608 -0.000016433 -0.000011279 0.000007673 0.000064147 -0.000015301 -0.000016364 -0.000055378 -0.000008263 0.000002128 0.000036153 -0.000006868 -0.000037521 0.000014174 0.000018206 -0.000021736 0.000020307 -0.000003706 -0.000006445 -0.000019392 -0.000008574 -0.000018318 244.20269999999988 AuxInfo=1/0/N:20,14,15,10,11,12,13,4,5,6,7,17,18,19,2,3,8,9,16,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.3,18.3,19.3/rA:48OCCCCCCC3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s1s8s9;s8;s9;s17s18;s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000081647 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,14,15,10,11,12,13,4,5,6,7,17,18,19,2,3,8,9,16,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.3,18.3,19.3/rA:48OCCCCCCC3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s1s8s9;s8;s9;s17s18;s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29167.inp" -scrdir="/scratch/" chk=000081647-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 000081647 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 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000458 0.000081 0.108991 0.025045 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.893877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.6118096108 256 592 256 75 75 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 48 48 48 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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,10,11,12,13,4,5,6,7,17,18,19,2,3,8,9,16,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.3,18.3,19.3/rA:48OCCCCCCC3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s1s8s9;s8;s9;s17s18;s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926066 0.000000 2.835390 5.118196 0.000000 4.408574 1.550304 6.426614 0.000000 3.346241 1.562951 5.616073 2.542227 0.000000 3.810611 5.991869 1.558612 7.347918 6.149778 0.000000 4.040792 6.206476 1.555392 7.361444 6.939501 2.551310 0.000000 2.479402 1.531218 3.888621 2.595440 2.550706 4.782378 4.913078 0.000000 2.410846 3.880364 1.526570 5.067234 4.534247 2.547621 2.565634 2.491584 0.000000 5.273338 2.556113 7.640010 1.547135 2.975558 8.546204 8.632081 3.948642 6.387504 0.000000 4.431898 2.573983 6.976936 2.986404 1.546820 7.542181 8.281921 3.926093 5.978538 2.554157 0.000000 4.810252 7.316517 2.567112 8.728341 7.429608 1.546749 2.984949 6.191720 3.920743 9.854184 8.726254 0.000000 4.990753 7.490759 2.562611 8.737589 8.092887 2.982686 1.547228 6.291321 3.930952 9.926126 9.370027 2.551634 0.000000 5.516130 3.007307 7.981993 2.557637 2.554682 8.660729 9.170562 4.452909 6.807648 1.547813 1.547352 9.938904 10.383499 0.000000 5.597923 8.107668 3.005000 9.430503 8.466902 2.556394 2.556628 6.876992 4.430795 10.632339 9.791375 1.547502 1.547680 10.906937 0.000000 1.418388 2.558900 2.563662 3.886157 3.266894 3.569589 3.710111 1.426231 1.418332 5.086079 4.636831 4.878762 4.980027 5.479687 5.562981 0.000000 3.744646 2.583283 4.367292 2.998569 3.510895 5.132360 5.182490 1.414218 2.840854 4.523387 4.882435 6.633635 6.671755 5.122357 7.195385 2.430151 0.000000 3.699745 4.364517 2.568137 5.238806 5.096939 3.214681 3.124170 2.834640 1.416232 6.710090 6.603644 4.645787 4.583816 7.214395 4.979896 2.423109 2.428181 0.000000 4.245950 3.890965 3.880224 4.403891 4.711370 4.509606 4.463000 2.476459 2.479816 5.935518 6.170366 5.996615 5.961901 6.513193 6.392299 2.828450 1.416426 1.414200 0.000000 5.765724 5.134881 5.121194 5.317865 5.923391 5.577791 5.456046 3.865644 3.870723 6.844106 7.326569 7.013522 6.918384 7.466431 7.267603 4.348271 2.553255 2.555394 1.520012 0.000000 2.631770 1.119564 5.150399 2.135846 2.173237 6.180616 6.156302 2.170537 4.119527 2.712877 2.757653 7.362143 7.338504 3.291682 8.088216 2.729578 3.402374 4.850536 4.597261 5.921071 0.000000 2.286548 4.999073 1.106576 6.404076 5.427986 2.162902 2.164228 4.027222 2.140195 7.454929 6.641376 2.781343 2.777885 7.746364 3.342821 2.602485 4.818855 3.445816 4.618675 5.979902 4.823022 0.000000 4.664544 2.191803 6.462206 1.107026 3.510520 7.543158 7.185138 2.819213 5.098446 2.196277 4.002483 8.904933 8.601726 3.521069 9.435489 4.045730 3.024352 5.172034 4.310629 5.127269 2.496993 6.487169 0.000000 5.012721 2.183897 6.745122 1.109070 2.794888 7.510975 7.711120 2.869343 5.298013 2.171986 3.366019 8.969691 9.136396 2.812329 9.711425 4.274504 2.825651 5.224298 4.186223 4.872409 3.066393 6.870194 1.781677 0.000000 4.071255 2.176379 5.935579 2.785927 1.108722 6.294565 7.273049 2.799270 4.751097 3.366940 2.185023 7.663032 8.483276 2.829403 8.734593 3.682020 3.342674 5.047238 4.482216 5.507917 3.081719 5.929007 3.791492 2.579319 0.000000 2.762620 2.210030 5.000573 3.512463 1.107415 5.396143 6.424979 2.749234 4.148426 3.992371 2.195898 6.577005 7.441610 3.518838 7.708240 2.961612 3.855897 4.921762 4.835468 6.160626 2.557090 4.718972 4.368080 3.804687 1.773402 0.000000 3.555745 5.590386 2.191513 6.998931 5.487430 1.107061 3.510675 4.540759 2.759636 8.103356 6.839630 2.193707 3.987686 8.038023 3.518300 3.425858 5.005682 3.510729 4.601436 5.743363 5.844194 2.498056 7.351627 7.121388 5.589073 4.649897 0.000000 4.564963 6.365471 2.190012 7.596063 6.569408 1.110095 2.825254 5.023582 2.790777 8.899627 8.041476 2.183891 3.394974 9.051918 2.838969 4.005901 5.065162 2.932777 4.191018 5.008516 6.704106 3.082068 7.752556 7.619827 6.549033 5.925201 1.779414 0.000000 4.775045 6.587987 2.194098 7.623019 7.352211 2.828143 1.109734 5.165964 2.820077 8.998110 8.775633 3.391658 2.177505 9.571199 2.829793 4.148071 5.131937 2.843388 4.152962 4.880339 6.692572 3.087470 7.404765 7.838265 7.539726 6.919024 3.835689 2.648995 0.000000 3.969862 5.979441 2.190523 7.025649 6.912785 3.512620 1.107235 4.775367 2.790285 8.260047 8.173275 3.992431 2.194148 8.953829 3.518808 3.674916 5.094354 3.368871 4.523569 5.539533 5.803823 2.504326 6.714361 7.479387 7.343032 6.512287 4.353018 3.831565 1.779080 0.000000 5.123770 2.826684 7.644708 2.182854 3.391952 8.665545 8.569330 4.239189 6.519485 1.110297 2.840641 9.873536 9.786065 2.182086 10.594600 5.170273 5.024908 7.012416 6.398398 7.423819 2.516945 7.327617 2.519743 3.089525 4.055580 4.237929 8.274513 9.126035 9.043535 8.105033 0.000000 6.299234 3.514944 8.551750 2.186956 3.979898 9.480654 9.468495 4.770749 7.235581 1.107267 3.514651 10.826647 10.813616 2.191441 11.555243 6.001090 5.106379 7.410720 6.493034 7.212549 3.725823 8.429468 2.523259 2.498780 4.190296 5.037445 9.070584 9.764031 9.765038 9.051491 1.778745 0.000000 4.218006 2.854979 6.960094 3.414752 2.183987 7.636777 8.211070 4.228905 6.111300 2.844760 1.110685 8.700237 9.204899 2.180463 9.718663 4.718836 5.376414 6.917349 6.638291 7.902208 2.579730 6.466704 4.261511 4.066027 3.099526 2.519915 6.986292 8.259586 8.823445 8.024528 2.681051 3.852674 0.000000 5.069996 3.531865 7.516136 3.985137 2.187209 7.886547 8.912336 4.731398 6.604689 3.515387 1.107202 9.018550 9.925153 2.192550 10.201990 5.337450 5.633387 7.236525 6.846652 7.969899 3.779564 7.170278 5.042973 4.179805 2.511876 2.524786 7.066962 8.389248 9.405560 8.910375 3.853668 4.357383 1.779250 0.000000 4.533308 7.250334 2.838781 8.729408 7.294137 2.178486 3.397752 6.300418 4.228733 9.726242 8.464002 1.109938 2.830611 9.757447 2.179861 4.924619 6.959730 5.210028 6.521624 7.684185 7.157542 2.598221 8.946584 9.078276 7.659857 6.368126 2.503033 3.094591 4.074501 4.228630 9.648066 10.745958 8.317263 8.729438 0.000000 5.651516 8.030071 3.527264 9.443250 7.984712 2.189258 3.989920 6.917571 4.730028 10.561939 9.280456 1.107853 3.514718 10.529865 2.193411 5.680484 7.284617 5.307690 6.600554 7.509668 8.162160 3.794383 9.695331 9.597648 8.115761 7.094438 2.532861 2.506270 4.217434 5.040064 10.649574 11.536323 9.323910 9.463702 1.780686 0.000000 5.913725 8.301584 3.522990 9.459645 9.020654 3.989324 2.189450 7.071305 4.746383 10.677964 10.298359 3.514541 1.107866 11.240451 2.193249 5.830253 7.346188 5.217336 6.549234 7.360272 8.126930 3.790553 9.217617 9.864699 9.408798 8.429698 5.037142 4.223776 2.499299 2.530041 10.512004 11.517105 10.118900 10.905500 3.840643 4.360056 0.000000 4.730199 7.431462 2.832702 8.737286 7.993400 3.392274 2.180484 6.400532 4.236828 9.800358 9.150704 2.829365 1.109957 10.226339 2.179745 5.027190 6.995896 5.151052 6.486884 7.592528 7.130435 2.592315 8.630525 9.247995 8.510658 7.290094 4.218745 4.074455 3.091229 2.508357 9.553117 10.730567 8.863020 9.697899 2.655885 3.840509 1.780338 0.000000 6.061638 3.431036 8.305649 2.837894 2.840197 8.861886 9.522843 4.683575 7.049254 2.180131 2.178941 10.211340 10.787761 1.109785 11.215733 5.824551 5.094975 7.277286 6.442473 7.230781 4.002606 8.195130 3.840328 2.639518 2.664309 3.842764 8.201801 9.138104 9.816541 9.383330 3.093475 2.498599 3.091340 2.494374 10.125462 10.726446 11.652317 10.727938 0.000000 6.345710 4.006255 8.930136 3.517831 3.515633 9.618894 10.117920 5.495732 7.816168 2.192410 2.192559 10.841229 11.283390 1.107259 11.828117 6.455231 6.210522 8.285190 7.607201 8.557986 4.097055 8.613030 4.363839 3.824854 3.845623 4.362690 8.971778 10.063759 10.571465 9.866928 2.500858 2.536278 2.495025 2.543055 10.587269 11.433329 12.143588 11.056043 1.780156 0.000000 6.197020 8.466317 3.419466 9.705961 8.860654 2.835639 2.833743 7.123716 4.638731 10.999944 10.264631 2.180176 2.180345 11.306223 1.110297 5.921486 7.226626 4.869773 6.245653 6.911224 8.566448 4.035729 9.679081 9.881552 9.009051 8.168665 3.845212 2.666953 2.654583 3.841849 11.050194 11.871428 10.292914 10.681129 3.092542 2.503585 2.504536 3.092568 11.525771 12.278126 0.000000 6.429110 9.064070 4.008438 10.421863 9.375440 3.517843 3.518215 7.892763 5.481295 11.573074 10.644085 2.193457 2.193550 11.815458 1.107729 6.542349 8.274314 6.084292 7.497312 8.369282 8.977738 4.162070 10.434589 10.741866 9.685515 8.562325 4.361811 3.849497 3.839182 4.362549 11.483282 12.519891 10.509586 11.017985 2.503214 2.537562 2.536084 2.503712 12.161768 12.701769 1.781159 0.000000 4.641603 2.792498 5.463100 2.628572 3.678384 6.189852 6.242586 2.170705 3.936653 4.122390 4.863185 7.704983 7.746829 4.783620 8.274397 3.426692 1.095828 3.419038 2.168124 2.743074 3.723097 5.894292 2.643335 2.141115 3.339072 4.283470 6.009788 6.070222 6.140138 6.103242 4.793641 4.507052 5.482834 5.618608 8.034837 8.320018 8.388563 8.074976 4.604197 5.856665 8.267117 9.358388 0.000000 4.576065 5.461657 2.761978 6.306617 6.149282 3.130112 2.923182 3.931987 2.168669 7.793049 7.669376 4.407248 4.264149 8.295488 4.520488 3.417735 3.421996 1.097367 2.169253 2.751239 5.928002 3.812253 6.192937 6.242456 6.048496 5.913834 3.663320 2.543529 2.286229 3.358230 8.098205 8.466286 7.985092 8.261811 5.159379 4.986634 4.772075 5.031356 8.321532 9.371327 4.193511 5.619936 4.323164 0.000000 0.989174 2.408198 3.817660 3.857194 2.801622 4.771434 4.967468 2.519519 3.245091 4.504617 3.652191 5.759861 5.919351 4.724367 6.568756 1.988746 3.918218 4.407345 4.702945 6.203196 1.872253 3.239881 4.194632 4.588598 3.713126 2.356026 4.424598 5.507305 5.693867 4.782693 4.264425 5.561105 3.312925 4.363617 5.415382 6.573408 6.811964 5.589731 5.382501 5.482046 7.184708 7.372298 4.645446 5.368473 0.000000 6.246374 5.536060 5.617124 5.534122 6.534599 6.270065 5.710041 4.332505 4.401144 7.049016 7.863088 7.641729 7.190676 7.867549 7.715647 4.851932 3.043030 3.136570 2.183748 1.108002 6.220056 6.449495 5.125234 5.165064 6.213040 6.854681 6.554743 5.733527 5.103144 5.613255 7.564056 7.313428 8.373716 8.604163 8.299269 8.222574 7.498307 7.867206 7.688043 8.928106 7.349387 8.802694 3.101203 3.269174 6.643048 0.000000 6.271081 5.190367 5.946071 5.172527 5.824086 6.299116 6.443595 4.136093 4.615509 6.626794 7.147139 7.783072 7.901674 7.150679 8.174621 4.871232 2.749042 3.406496 2.183435 1.105196 6.108666 6.748836 5.097054 4.518799 5.237075 6.184672 6.303203 5.736430 5.913487 6.547031 7.344929 6.898222 7.849123 7.723050 8.428380 8.206011 8.400348 8.541111 6.764070 8.229272 7.826835 9.277411 2.555506 3.708920 6.594698 1.780390 0.000000 6.249953 5.999522 5.120802 6.328514 6.669650 5.339917 5.343198 4.637226 4.105177 7.854323 8.132606 6.688433 6.693091 8.389633 6.869722 4.866610 3.443571 2.699544 2.181104 1.104409 6.766973 6.097848 6.184188 5.882076 6.223568 6.769442 5.593174 4.588276 4.603577 5.597154 8.424636 8.267318 8.707530 8.703391 7.482371 7.076715 7.087256 7.485514 8.133178 9.491546 6.369012 7.948338 3.767037 2.464889 6.812069 1.780993 1.785711 0.000000 C19H28O 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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,10,11,12,13,4,5,6,7,17,18,19,2,3,8,9,16,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.3,18.3,19.3/rA:48OCCCCCCC3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s1s8s9;s8;s9;s17s18;s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6316446 0.1604144 0.1397502 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= 15576 NPrTT= 77532 LenC2= 13586 LenP2D= 42574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -814.494808816581 -814.618888489483 -0.124079672902 -814.929959015439 -0.311070525956 -814.934254967975 -0.004295952536 -814.945889032257 -0.011634064282 -814.947051982246 -0.001162949989 -814.947095709319 -0.000043727074 -814.947102874172 -0.000007164853 -814.947399750338 -0.000296876166 -814.947406948179 -0.000007197842 -814.947404726803 0.000002221377 -814.947407631649 -0.000002904847 -814.947407700883 -0.000000069233 -814.947407701583 -0.000000000700 -814.947407701709 -0.000000000126 -814.947407701751 -0.000000000042 -814.947407702 16 8.104998740868e+02 -5.026231041097e+03 1.834171949698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.12D+02 9.76D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 8.67D+01 2.46D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.07D-01 4.72D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.98D-05 6.76D-04. 64 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.77D-09 9.08D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.35D-13 6.55D-08. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.17D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.494 0.031 206.516 2.217 -3.675 150.989 384.758 1.274 387.035 5.526 -27.568 253.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6651S 2017-06-13T08:01:51.000+02:00 -18.77999 -9.94849 -9.91331 -9.90354 -9.89849 -9.89598 -9.89357 -9.89317 -9.89273 -9.89246 -9.89105 -9.88931 -9.88672 -9.88582 -9.88321 -9.87877 -9.87860 -9.87812 -9.87717 -9.87672 -0.95642 -0.77443 -0.75553 -0.73770 -0.69791 -0.69101 -0.66913 -0.65559 -0.65313 -0.63111 -0.60747 -0.57052 -0.54931 -0.54188 -0.53108 -0.51829 -0.50392 -0.49332 -0.47579 -0.47421 -0.43178 -0.42022 -0.41076 -0.39405 -0.39224 -0.38674 -0.38344 -0.37631 -0.37480 -0.36711 -0.36426 -0.34770 -0.34406 -0.34293 -0.33357 -0.33213 -0.32545 -0.31901 -0.31716 -0.31198 -0.30893 -0.29920 -0.29553 -0.28898 -0.28479 -0.27648 -0.27450 -0.27039 -0.26340 -0.25976 -0.25562 -0.24673 -0.24461 -0.20195 -0.17704 -0.02492 -0.01166 0.03156 0.08690 0.08808 0.09633 0.09889 0.10264 0.10689 0.10867 0.11112 0.11463 0.11792 0.12047 0.13035 0.13569 0.13850 0.14017 0.14463 0.15317 0.15812 0.16284 0.16760 0.16899 0.17486 0.18031 0.18057 0.18760 0.18857 0.19409 0.19664 0.19877 0.20207 0.20593 0.20691 0.20889 0.21385 0.21777 0.22144 0.22374 0.22579 0.23139 0.23424 0.23585 0.24163 0.24538 0.25057 0.25749 0.26093 0.28020 0.28193 0.29146 0.29575 0.30117 0.30756 0.30912 0.31474 0.31983 0.32708 0.32834 0.33179 0.34048 0.34777 0.35247 0.35928 0.36911 0.37318 0.37637 0.38371 0.38733 0.39001 0.39819 0.40012 0.41937 0.42048 0.42463 0.43253 0.44225 0.45092 0.45623 0.46125 0.46877 0.47586 0.48131 0.48688 0.48930 0.49455 0.50773 0.51290 0.52107 0.52304 0.54845 0.55154 0.57666 0.58655 0.59418 0.60070 0.60631 0.64689 0.65461 0.66059 0.68397 0.69647 0.70937 0.71643 0.72104 0.73987 0.76616 0.77412 0.79585 0.83521 0.86054 0.86542 0.88432 0.90715 0.91504 0.92983 0.94634 0.96143 0.96445 0.97220 0.97495 0.98158 0.99487 1.00588 1.02722 1.03119 1.04286 1.05853 1.07384 1.08158 1.09900 1.10590 1.11286 1.11924 1.12440 1.12893 1.13276 1.16458 1.17112 1.17639 1.18624 1.19864 1.21102 1.21402 1.22580 1.23521 1.23897 1.26038 1.27030 1.28545 1.30723 1.35841 1.37386 1.40631 1.42227 1.45536 1.48206 1.49291 1.54428 1.75092 22.35558 22.51290 22.52435 22.57441 22.60193 22.61310 22.61761 22.64176 22.64751 22.66853 22.67182 22.68468 22.68808 22.69810 22.70797 22.73158 22.74317 22.76017 22.83789 41.54130 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 O 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 H H -0.423040 -0.185227 -0.209801 -0.445434 -0.440893 -0.443219 -0.445142 0.395277 0.436401 -0.413748 -0.399180 -0.400808 -0.401185 -0.388260 -0.383182 -0.189122 -0.583456 -0.613283 0.463298 -0.840012 0.159470 0.255281 0.215586 0.185612 0.211811 0.223723 0.215640 0.194313 0.188714 0.213007 0.191651 0.202537 0.187074 0.205524 0.194463 0.196306 0.195812 0.194093 0.193309 0.201342 0.185492 0.196373 0.238753 0.237512 0.352230 0.230543 0.221306 0.222541 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 O C C C C C C C C C C C C C C C C C C C -0.070811 -0.025756 0.045480 -0.044236 -0.005359 -0.033266 -0.043421 0.395277 0.436401 -0.019561 -0.006582 -0.010040 -0.011280 0.006391 -0.001317 -0.189122 -0.344703 -0.375772 0.463298 -0.165622 0.00000 7.81629103e-01 4.94190239e-02 1.68810903e-02 2.62493855e+02 3.13187244e-02 2.06515676e+02 2.21692460e+00 -3.67462400e+00 1.50988770e+02 -10.7033 -7.3010 -0.0004 0.0004 0.0007 5.7356 16.9980 19.2727 31.2488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6946 17.6195 31.0934 54.0073 66.3346 92.9493 102.3934 134.7427 178.3788 196.8376 210.4090 224.4973 225.7144 249.3229 265.0440 287.7551 325.1373 331.4781 332.5012 356.2210 391.2440 422.8474 429.5390 434.9464 444.4550 458.5716 484.0987 488.2139 570.2587 578.3955 590.3338 639.7412 681.1587 764.3855 772.2579 780.3951 783.7818 786.5893 798.2255 840.6928 848.8279 864.4880 877.1387 882.9506 890.5530 892.0951 902.3141 919.9008 922.7219 942.5652 955.3492 991.1351 1013.6480 1033.4111 1046.3898 1047.3145 1048.6455 1054.1897 1056.8436 1071.0363 1072.0580 1109.5254 1112.5558 1117.2862 1132.8231 1143.9779 1168.3399 1180.3287 1183.1399 1210.8373 1227.2120 1235.7179 1256.3460 1258.6428 1261.0389 1262.8214 1269.7160 1281.3821 1300.8416 1306.7422 1316.0051 1317.3779 1322.6217 1333.0867 1334.7601 1335.0852 1339.9169 1340.7846 1344.7910 1346.6692 1357.8611 1360.2413 1389.5941 1397.4393 1429.2201 1455.0582 1459.1313 1460.0907 1460.9971 1462.9474 1463.3488 1464.8696 1468.7047 1469.4139 1472.8645 1475.6228 1478.0060 1481.2279 1606.6788 1618.4138 2854.2237 2960.7083 2961.4127 2962.3473 2962.4289 2964.2074 2965.0949 2966.9875 2967.0186 2968.5124 2970.1283 2975.3929 3008.0117 3021.6278 3022.8770 3024.7672 3027.7695 3031.0941 3031.6499 3032.3186 3035.5432 3043.7771 3044.5665 3047.3941 3077.0516 3115.0732 3132.3330 3570.8607 1.2872 1.9496 3.0055 4.0335 3.4242 3.4732 3.3120 4.3146 2.8821 2.7443 3.7359 2.0232 1.7927 3.7720 3.4545 2.9790 1.5977 1.4642 1.7080 2.7537 4.7121 2.6432 3.0090 3.0935 2.6876 4.3019 1.6729 1.7345 3.2574 3.3503 4.3974 3.9427 3.2302 4.4101 3.7225 2.4215 1.5096 1.4778 2.9995 2.3521 1.8994 1.5262 1.6672 1.6855 1.7960 1.4688 1.3722 1.9081 1.8653 2.5928 3.2211 1.6626 2.9541 1.8418 1.5366 1.8142 1.7589 1.4620 1.2567 1.2234 1.3649 2.3578 2.4983 2.6557 2.1142 2.6240 1.5001 1.4864 1.5567 1.5581 1.4263 1.4180 1.3039 1.2867 1.3004 1.4018 1.3565 1.2747 1.6012 1.2975 1.6246 1.4910 1.6216 1.3333 1.3323 1.3656 1.4671 1.4764 1.4805 1.4833 1.5326 1.7207 3.5023 1.2323 2.7820 1.9228 1.2064 1.1109 1.1233 1.0926 1.0888 1.1619 1.0842 1.0852 1.0527 1.1049 1.1084 1.1892 6.3479 6.3376 1.0804 1.0639 1.0608 1.0623 1.0635 1.0610 1.0629 1.0645 1.0629 1.0388 1.0611 1.0616 1.0840 1.0976 1.0946 1.0965 1.0949 1.1007 1.1010 1.1025 1.1024 1.1034 1.1013 1.0952 1.0993 1.0908 1.0904 1.0650 0.0002 0.0004 0.0017 0.0069 0.0089 0.0177 0.0205 0.0462 0.0540 0.0626 0.0974 0.0601 0.0538 0.1381 0.1430 0.1453 0.0995 0.0948 0.1113 0.2059 0.4250 0.2785 0.3271 0.3448 0.3128 0.5330 0.2310 0.2436 0.6241 0.6604 0.9029 0.9507 0.8830 1.5182 1.3080 0.8689 0.5464 0.5387 1.1260 0.9794 0.8063 0.6720 0.7557 0.7742 0.8392 0.6887 0.6583 0.9513 0.9357 1.3572 1.7321 0.9623 1.7883 1.1589 0.9913 1.1724 1.1396 0.9573 0.8270 0.8268 0.9242 1.7102 1.8220 1.9532 1.5985 2.0233 1.2065 1.2201 1.2839 1.3459 1.2656 1.2757 1.2125 1.2010 1.2184 1.3171 1.2885 1.2331 1.5964 1.3054 1.6577 1.5246 1.6713 1.3960 1.3985 1.4341 1.5519 1.5638 1.5775 1.5849 1.6649 1.8758 3.9845 1.4179 3.3482 2.3985 1.5133 1.3954 1.4127 1.3777 1.3737 1.4690 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