Gaussian 09 GINC-KIMIK2124 CBGUSER 000085779 EM64L-G09RevD.01 14-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 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,15,13,11,9,7,5,3,2,4,6,8,10,12,14,1/rA:51OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14462.inp" -scrdir="/scratch/" chk=000085779.chk nprocshared=8 mem=31GB #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 000085779 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 14 51 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 17 43 44 45 46 47 48 49 50 1.4248 0.9724 1.5313 1.5314 1.0971 1.0971 1.5311 1.0965 1.0965 1.5312 1.0971 1.0972 1.5315 1.0971 1.0971 1.5312 1.0965 1.0965 1.5302 1.097 1.0972 1.532 1.0972 1.097 1.5305 1.0966 1.0967 1.5335 1.0971 1.0967 1.5295 1.0967 1.0969 1.5326 1.0975 1.0965 1.5284 1.0969 1.0968 1.5229 1.0958 1.5202 1.0961 1.0963 1.0956 1.0942 1.0953 1.0946 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 1 1 1 12 12 16 13 13 13 17 17 43 14 14 14 45 45 46 15 15 15 48 48 49 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 51 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 12 16 42 16 42 42 17 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 107.5644 113.4666 109.3042 109.1658 108.9852 108.9484 106.752 111.0735 109.677 109.538 109.6108 109.6317 107.2287 113.4406 109.0198 108.9221 109.3229 109.1644 106.754 113.4372 109.4192 109.0548 108.8854 109.071 106.757 111.1128 109.7821 109.4214 109.5295 109.6902 107.2222 113.432 109.1648 108.778 109.3878 109.1093 106.7511 113.4827 109.0892 109.3673 108.7804 109.15 106.7507 111.1904 109.5717 109.4199 109.8485 109.5343 107.1882 113.4057 109.1014 108.473 108.9448 109.929 106.772 111.3472 109.6093 109.5278 109.6669 109.4427 107.1521 112.0497 108.2533 109.5963 109.4715 109.8396 107.5114 111.3206 109.6665 109.484 109.4789 109.6685 107.1281 109.199 108.7855 107.9873 111.1986 109.8278 109.7746 111.5042 109.8676 109.8565 109.2167 109.0764 107.2167 110.9921 111.3095 110.466 108.769 106.6573 108.4972 111.0078 110.2612 110.9888 108.0839 108.3144 108.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 1 1 1 12 12 12 42 42 42 13 13 13 43 43 43 44 44 44 1 1 1 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 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 8 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 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 8 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 16 42 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 1 16 42 1 16 42 1 16 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 178.8162 -59.6577 59.4306 -179.473 -58.155 59.2755 58.6669 179.9849 -62.5846 -57.7607 63.5573 -179.0122 178.9223 -59.0085 57.1272 -59.04 63.0292 179.1649 57.0888 179.158 -64.7064 -178.5394 -56.744 59.6915 60.1039 -178.1008 -61.6653 -57.3429 64.4525 -179.112 -178.7762 -57.4642 59.9513 59.3233 -179.3647 -61.9492 -57.1163 64.1956 -178.3888 -176.9664 60.781 -55.3512 60.9409 -61.3117 -177.444 -55.2063 -177.4589 66.4089 -176.953 -55.5006 60.9176 61.5872 -176.9604 -60.5422 -55.8382 65.6141 -177.9676 177.0666 -61.311 55.9402 -60.8047 60.8177 178.0688 55.6369 177.2593 -65.4896 177.0923 55.4724 -60.4823 55.4674 -66.1525 177.8928 -60.6576 177.7225 61.7678 -178.4662 60.0115 -57.2807 60.0731 -61.4493 -178.7415 -57.4068 -178.9291 63.7787 178.8946 58.0784 -58.9052 -59.398 179.7859 62.8023 57.28 -63.5361 179.4803 178.6454 57.3385 -59.9324 -59.8658 178.8272 61.5564 57.4103 -63.8967 178.8325 -59.3727 -179.4253 58.8667 60.7358 -59.3168 178.9752 178.566 58.5134 -63.1946 178.6348 -60.1316 57.5858 -59.9488 61.2848 179.0022 57.3202 178.5538 -63.7288 -58.6557 -179.9606 59.4378 61.6416 -59.6633 179.7352 -176.6193 62.0757 -58.5258 -60.306 179.9451 60.2147 178.0822 58.3333 -61.3971 61.197 -58.5519 -178.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 306 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 9994 LenP2D= 30741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.04D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00327 0.00338 0.00347 0.00351 0.00352 0.00354 0.00357 0.00361 0.00366 0.00373 0.00387 0.00441 0.00498 0.00562 0.00955 0.03436 0.03439 0.03441 0.03443 0.03448 0.03450 0.03452 0.03465 0.03472 0.03484 0.03547 0.03548 0.04104 0.04468 0.04675 0.04800 0.04801 0.04802 0.04804 0.04804 0.04806 0.04809 0.04812 0.04819 0.04831 0.04882 0.05050 0.05118 0.05537 0.05547 0.05617 0.05650 0.07538 0.08353 0.08399 0.08428 0.08452 0.08459 0.08463 0.08466 0.08468 0.08468 0.08476 0.08478 0.08479 0.08487 0.12200 0.12247 0.12278 0.12285 0.12299 0.12301 0.12304 0.12304 0.12307 0.12308 0.12308 0.12321 0.12355 0.15661 0.15796 0.16000 0.16002 0.16015 0.16020 0.16174 0.16857 0.19146 0.21114 0.21768 0.21905 0.21908 0.21910 0.21910 0.21910 0.21911 0.21925 0.21958 0.21974 0.23798 0.24938 0.28790 0.29098 0.29256 0.29288 0.29291 0.29308 0.29309 0.29327 0.29360 0.29377 0.29440 0.29516 0.29659 0.29795 0.30798 0.33351 0.33945 0.33994 0.33998 0.33999 0.33999 0.34004 0.34007 0.34009 0.34011 0.34015 0.34020 0.34022 0.34030 0.34033 0.34045 0.34047 0.34053 0.34061 0.34067 0.34073 0.34074 0.34076 0.34091 0.34100 0.34112 0.34200 0.34255 0.34278 0.34285 0.34329 0.34410 0.34978 0.37590 0.52573 RFO step: Lambda=-3.71199240D-07. 1 2 3 0.00131382 0.00000278 0.00000000 0.00000202 0.00000029 0.00000029 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 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2.09591 2.92139 2.09822 2.09839 2.90899 2.10604 2.91797 2.09637 2.09623 2.08830 2.09007 2.09291 2.09109 2.08948 2.09105 1.89950 1.97967 1.90663 1.90658 1.90658 1.90658 1.85357 1.97894 1.90669 1.90648 1.90683 1.90703 1.85370 1.97851 1.90702 1.90673 1.90701 1.90663 1.85380 1.97934 1.90666 1.90691 1.90650 1.90662 1.85360 1.98007 1.90724 1.90642 1.90539 1.90677 1.85371 1.97907 1.90639 1.90671 1.90694 1.90689 1.85366 1.97482 1.90651 1.90619 1.91207 1.90616 1.85418 1.97909 1.90667 1.90704 1.90656 1.90672 1.85356 1.97231 1.90560 1.91923 1.90743 1.89525 1.86067 1.97936 1.90637 1.90677 1.90678 1.90674 1.85361 1.97814 1.91522 1.91744 1.88444 1.89469 1.87056 1.97872 1.90838 1.90800 1.90551 1.90555 1.85351 1.84397 1.93176 1.90354 1.97239 1.90156 1.90874 1.97257 1.90478 1.90463 1.91186 1.91203 1.85420 1.92321 1.93695 1.94500 1.89244 1.88745 1.87695 1.93684 1.94751 1.93660 1.88135 1.87746 1.88126 -3.11495 -0.97410 1.12656 -3.14124 -1.01009 1.01069 1.01065 -3.14138 -1.12060 -1.01000 1.12116 -3.14125 -3.14073 -1.00939 1.01183 -1.00941 1.12192 -3.14004 1.01121 -3.14064 -1.11942 -3.14013 -1.00915 1.01174 1.01198 -3.14022 -1.11934 -1.00919 1.12180 -3.14050 3.14110 -1.01162 1.00945 1.00976 3.14023 -1.12190 -1.01140 1.11907 3.14013 3.14073 1.00957 -1.01112 1.00966 -1.12150 3.14099 -1.01098 3.14104 1.12035 3.13494 -1.01330 1.00780 1.00344 3.13839 -1.12370 -1.01679 1.11816 3.13925 -3.13847 -1.00757 1.01334 -1.00761 1.12329 -3.13898 1.01349 -3.13880 -1.11788 3.13359 1.00695 -1.02877 1.00175 -1.12488 3.12258 -1.02243 3.13411 1.09839 3.14072 1.00958 -1.01108 1.00977 -1.12138 3.14115 -1.01091 3.14113 1.12047 3.09892 0.99089 -1.06145 -1.05866 3.11649 1.06416 0.96463 -1.14341 3.08744 -3.13898 1.01367 -1.00868 -1.00806 -3.13860 1.12224 1.01281 -1.11773 -3.14007 -1.10708 3.06142 0.93594 1.01826 -1.09643 3.06128 3.04060 0.92591 -1.19956 -3.14098 -1.00908 1.01021 -1.00884 1.12305 -3.14084 1.01053 -3.14076 -1.12147 -1.02837 -3.12480 1.06702 1.03582 -1.06060 3.13122 -3.12593 1.06083 -1.03053 -1.04476 3.13988 1.04161 3.11051 1.01196 -1.08631 1.08309 -1.01546 -3.11373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000019 0.006136 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138810e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 14 51 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 17 43 44 45 46 47 48 49 50 1.4835 0.9909 1.5453 1.5452 1.1104 1.1103 1.5452 1.1104 1.1104 1.5452 1.1104 1.1104 1.5453 1.1104 1.1103 1.5452 1.1101 1.1105 1.5453 1.1103 1.1104 1.5447 1.1109 1.1103 1.5454 1.1105 1.1103 1.5436 1.111 1.1063 1.5452 1.1104 1.1105 1.5371 1.1087 1.1092 1.5459 1.1104 1.1105 1.5395 1.1146 1.5441 1.1094 1.1093 1.105 1.1061 1.1074 1.1066 1.1057 1.1065 -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 = 0.0001|-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 = 0.0001|-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 14 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 1 1 1 12 12 16 13 13 13 17 17 43 14 14 14 45 45 46 15 15 15 48 48 49 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 51 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 12 16 42 16 42 42 17 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 108.8211 113.4174 109.2453 109.2413 109.246 109.2453 106.1918 113.4121 109.2378 109.2352 109.2504 109.2626 106.1891 113.3574 109.2646 109.2552 109.2662 109.245 106.2034 113.4075 109.2533 109.2501 109.2411 109.2437 106.192 113.4768 109.2835 109.2206 109.167 109.2447 106.1906 113.3826 109.2446 109.2424 109.2701 109.2531 106.1967 113.1538 109.2276 109.2233 109.5445 109.2287 106.2278 113.4194 109.25 109.2573 109.2462 109.2385 106.1744 112.9828 109.1824 109.9865 109.2856 108.5922 106.6096 113.4123 109.2359 109.2506 109.2671 109.2413 106.1795 113.3693 109.7405 109.8707 107.9763 108.5216 107.1564 113.3851 109.3425 109.3279 109.1736 109.1859 106.1726 105.6458 110.6822 109.0858 112.9995 108.9525 109.3578 113.0188 109.1313 109.1291 109.549 109.5663 106.2176 110.1828 110.9427 111.4345 108.4338 108.1799 107.553 110.9693 111.5922 110.9463 107.8019 107.5623 107.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 51 51 51 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 1 1 1 12 12 12 42 42 42 13 13 13 43 43 43 44 44 1 1 1 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 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 8 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 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 8 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 16 42 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 1 16 42 1 16 42 1 16 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -178.8384 -56.193 64.1735 -179.9827 -57.8671 57.8879 57.8983 -179.9861 -64.2311 -57.8675 64.248 -179.9969 -179.9162 -57.7982 58.0 -57.7976 64.3204 -179.8814 57.9709 -179.9111 -64.1129 -179.9681 -57.8564 57.9191 57.9233 -179.965 -64.1895 -57.854 64.2577 -179.9668 179.9066 -58.0075 57.7667 57.7895 179.8754 -64.3504 -58.0038 64.082 179.8562 179.9242 57.7985 -57.9735 57.8057 -64.32 179.908 -57.9595 179.9149 64.1428 179.5889 -58.1016 57.6874 57.4383 179.7478 -64.4631 -58.2846 64.025 179.814 -179.7971 -57.6731 58.0834 -57.6857 64.4384 -179.8051 58.1065 -179.7694 -64.0129 179.6285 57.7991 -58.8534 57.4959 -64.3336 179.014 -58.4731 179.6975 63.045 179.9209 57.7851 -57.9659 57.7947 -64.341 179.908 -57.9493 179.915 64.164 177.5876 56.7735 -60.803 -60.6411 178.5448 60.9683 55.2858 -65.5283 176.8952 -179.9067 58.0186 -57.8268 -57.7884 -179.8631 64.2915 57.9749 -64.0998 -179.9452 -63.5422 175.3047 53.5359 58.2626 -62.8904 175.3408 174.0962 52.9432 -68.8256 -179.9119 -57.758 57.9135 -57.7432 64.4107 -179.9178 57.9292 -179.9169 -64.2454 -58.8186 -178.9118 61.2756 59.4368 -60.6564 179.531 -179.0228 60.8841 -58.9286 -59.878 179.8704 59.6411 178.2024 57.9507 -62.2786 62.0515 -58.2002 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,11,9,7,5,3,2,4,6,8,10,12,14,1/rA:51OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5624233 0.0561290 0.0557097 -9.87379 -9.87360 -9.87348 -9.87342 -9.87280 -9.87263 -9.87248 -9.87243 -9.87220 -9.87186 -9.86900 -9.86865 -0.93781 -0.73302 -0.72637 -0.71564 -0.70109 -0.68339 -0.66196 -0.63829 -0.61082 -0.58085 -0.55109 -0.52622 -0.51327 -0.51065 -0.50750 -0.50137 -0.50018 -0.46255 -0.42981 -0.42148 -0.40808 -0.39178 -0.39053 -0.38731 -0.37824 -0.37126 -0.36982 -0.35691 -0.35237 -0.34988 -0.33910 -0.32961 -0.32637 -0.32389 -0.31436 -0.30703 -0.29966 -0.29656 -0.28911 -0.28414 -0.27837 -0.27746 -0.27296 -0.27201 -0.26976 -0.26958 -0.26667 -0.26613 -0.26299 -0.25347 -0.23448 -0.20864 0.05251 0.09122 0.09387 0.09469 0.09568 0.09737 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0.27670 -0.21118 0.15376 0.02543 -0.01644 0.01972 0.02326 -0.02718 -0.02133 -0.66526 0.00007 0.00157 -0.00265 0.00275 -0.00297 0.00341 0.00567 0.00962 -0.00340 0.00035 0.00068 0.00131 -0.00191 -0.00137 0.00111 0.00312 -0.02690 0.00076 0.00034 0.00136 -0.00030 0.00002 0.00003 0.00003 0.00002 0.00008 0.00005 0.00001 0.00027 0.00003 0.00005 0.00007 0.00000 0.00001 0.00832 -0.00449 -0.01036 -0.01450 -0.01529 0.01258 -0.00732 0.00144 0.01120 0.02209 -0.03588 -0.05294 0.03244 0.02663 0.00520 0.00012 0.01356 -0.09946 0.00756 0.01672 -0.02370 -0.03706 0.02699 -0.00564 0.00089 -0.03156 0.01167 -0.01968 -0.04922 -0.01423 0.04718 -0.00516 0.03357 0.00638 0.01861 0.02037 -0.00618 0.00104 0.01849 0.00656 0.01687 -0.01576 0.01618 0.04174 -0.01312 0.00396 -0.01755 0.00964 0.02286 0.07177 -0.02784 0.01487 1.15628 -0.08084 -0.05741 -0.16831 -0.09645 -0.08717 0.03322 0.11016 0.12693 0.08213 0.19244 0.06707 0.01726 -0.40260 -0.83179 -0.09075 -0.11342 -0.18056 -0.19549 -0.26099 -0.24825 -0.06062 -0.35531 0.10910 0.00377 -0.01252 0.19303 -0.24213 -0.12776 -0.23830 0.03558 -0.02064 -0.05396 0.21324 0.12961 -0.01685 -0.27571 -0.12523 0.14637 -0.10763 -0.30555 -0.00392 0.07684 0.00097 0.01715 -0.09360 0.04076 -0.25364 -0.01312 -0.06951 0.03325 0.24573 -0.13338 -0.07744 0.13096 -0.12666 0.12012 -0.26913 -0.09473 0.01595 -0.05282 -0.11631 0.25840 0.01839 -0.12424 -0.15999 0.08315 -0.15963 0.12853 0.20949 0.01612 -0.17874 0.08286 0.12501 -0.24651 -0.33061 0.14138 -0.27165 0.27446 0.24823 0.11006 -0.22018 -0.01311 -0.09674 -0.28552 -0.21279 -0.31243 -0.35522 0.02512 -0.04224 -0.03563 -0.03879 -0.10207 -0.03553 -0.03286 0.25650 0.00035 -0.03009 0.14344 0.16568 -0.33475 -0.02030 0.23675 0.25950 -0.60880 -1.53883 -0.84861 0.67110 -0.09722 0.46714 0.23018 -0.17479 0.25646 -0.18471 0.07438 -0.18258 -0.13849 0.13846 -0.07497 -0.09885 -0.05708 0.01950 0.01437 0.32285 -0.03366 0.16323 0.12123 0.10605 0.09957 -0.11377 -0.02837 -0.06132 0.09008 -0.05612 -0.00510 -0.03280 0.01989 -0.05267 -0.09662 -0.22423 -0.04303 -0.27249 0.15130 0.11487 0.13655 -0.26617 0.04619 -0.18353 -0.17073 0.13875 0.08502 0.07522 -0.02651 -0.01399 0.00009 0.00583 -0.01003 0.01448 0.02265 0.02025 0.00858 -0.01901 0.02168 0.02096 -0.01773 -0.00714 -0.00220 0.01733 -0.03250 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 50 H 1S 2S 51 H 1S 2S 1 1.3359 0.4912 -1.1408 1.8241 -94.3366 -111.6851 -110.2738 -0.0642 -9.0037 0.4486 11.0952 -6.2533 -4.8419 -0.0642 -9.0037 0.4486 327.9281 -6.9475 0.2668 21.6350 -14.4535 -65.9579 -0.1971 0.7980 -1.5324 13.1749 -22660.1385 -431.7281 -243.7215 -590.4872 -502.0595 -86.4176 -20.2460 12.5980 1.0038 -4111.2884 -4183.8719 -113.1857 55.7631 -13.4042 1.0167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,11,9,7,5,3,2,4,6,8,10,12,14,1/rA:51OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5089173 0.0545692 0.0542022 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= 209 212 212 213 214 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 9899 LenP2D= 30415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.07D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 207 210 211 212 212 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -703.768107524244 -703.949661634292 -0.181554110048 -704.321785422422 -0.372123788130 -704.325875739791 -0.004090317370 -704.331469458136 -0.005593718345 -704.331484714130 -0.000015255994 -704.331489057599 -0.000004343469 -704.331856196414 -0.000367138814 -704.331856364073 -0.000000167659 -704.331856360335 0.000000003738 -704.331856374051 -0.000000013716 -704.331856374316 -0.000000000266 -704.331856374367 -0.000000000050 -704.331856374359 0.000000000008 -704.331856374 14 7.013831827146e+02 -3.860193347867e+03 1.342365878446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477217. IVT= 191916 IEndB= 191916 NGot= 4160749568 MDV= 3756098192 LenX= 3756098192 LenY= 3756041107 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25587773e-01 1.93248140e-01 -4.48817687e-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 50 51 8 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 1 1 1 1 1 1 -0.016414390 -0.019935782 0.021777836 0.003074076 0.004726995 0.002193302 0.000230828 -0.007342293 -0.003771671 -0.002937759 -0.005071872 -0.001027677 -0.002989662 0.005286056 0.001370537 0.000258863 0.007181762 0.002866551 0.003856289 -0.005229896 -0.000948964 0.004358391 -0.002538616 -0.003758860 0.003241205 0.009534530 0.003143197 -0.002897016 0.000566131 0.001579238 0.000655085 -0.011163930 -0.003657912 -0.004492971 -0.012344721 0.000828906 0.000147639 0.010804541 0.003482699 0.000514348 0.025284491 -0.003344335 -0.001091760 -0.005448285 -0.002446692 0.004454072 0.003667704 -0.002695408 -0.006604409 0.001836685 0.001346373 -0.000597362 -0.002994917 -0.007704999 -0.000411461 -0.007356908 0.003665579 -0.000016376 0.003038287 0.007653560 -0.000075271 0.007535962 -0.003663633 0.000637308 0.007312214 -0.003756146 0.000353955 0.003107981 0.007686981 0.000946542 -0.003246543 -0.007552720 0.000193589 -0.007260365 0.003941519 -0.000248029 -0.007354341 0.003461524 0.000488934 -0.003033738 -0.007753660 -0.000453609 0.007140247 -0.004068216 -0.000545392 0.003475908 0.007565936 -0.001211931 0.008122558 -0.003447064 -0.000462487 0.002543827 0.007789335 -0.000677137 -0.003275856 -0.007451734 0.000064368 -0.007051386 0.003932625 -0.000531632 -0.002878823 -0.008330795 0.003536787 -0.005535857 0.002480770 -0.000462430 0.006856542 -0.003925718 0.000556563 0.003045615 0.007187308 0.003285823 0.002461604 0.006856805 0.001937800 0.005683048 -0.004242140 0.000397945 -0.006844217 0.003815964 -0.000828947 -0.003070956 -0.007364162 -0.002002636 0.002303603 -0.013877455 0.001785301 0.003366327 0.007184310 0.001195579 0.007282324 -0.003404446 -0.002372406 0.001770718 0.005847006 0.001820868 0.006415850 -0.003656218 0.008196569 -0.002480063 -0.003600609 -0.001215638 -0.002767798 -0.006745296 -0.008219386 0.001670501 0.001195296 -0.000663200 -0.006600317 0.003327793 0.012234572 -0.011194531 0.000015579 0.025284491 0.005927188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.341944475642 -704.342192763927 -0.000248288285 -704.342190357517 0.000002406410 -704.342728479739 -0.000538122222 -704.342728637455 -0.000000157716 -704.342728671045 -0.000000033591 -704.342728703140 -0.000000032095 -704.342728705268 -0.000000002127 -704.342728705355 -0.000000000087 -704.342728705335 0.000000000020 -704.342728705 10 7.003332342206e+02 -3.830166997750e+03 1.328012751877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477217. IVT= 191916 IEndB= 191916 NGot= 4160749568 MDV= 3756098192 LenX= 3756098192 LenY= 3756041107 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.748608 -9.944691 -9.885928 -9.883238 -9.882709 -9.880293 -9.880137 -9.879977 -9.879738 -9.879468 -9.879199 -9.878807 -9.878460 -9.877957 -9.877756 -9.875367 -9.875185 -0.914319 -0.726587 -0.720365 -0.710409 -0.696357 -0.678777 -0.658300 -0.635030 -0.608678 -0.579686 -0.550322 -0.524763 -0.509665 -0.506935 -0.504686 -0.499740 -0.498850 -0.452284 -0.423683 -0.415283 -0.402573 -0.387606 -0.386462 -0.382697 -0.374700 -0.367330 -0.366859 -0.355522 -0.350561 -0.346568 -0.337649 -0.328098 -0.325951 -0.322355 -0.311171 -0.305164 -0.297878 -0.296492 -0.288586 -0.284186 -0.277366 -0.275916 -0.272351 -0.271128 -0.268754 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.13228 0.85953 0.94113 0.90832 1.15131 1.08063 1.23565 0.36714 0.30455 0.46060 1.17427 0.81418 0.72488 0.60308 0.86798 0.88885 0.91560 0.04812 0.15339 0.20732 1.17427 0.81419 0.72511 0.60289 0.86816 0.88897 0.91618 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-0.01287 0.00038 0.00507 -0.00869 -0.01334 0.02008 0.00804 -0.01056 -0.01595 0.01892 0.02172 -0.01803 -0.00751 0.00755 0.02150 -0.03864 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.13238 0.85947 0.94494 0.92529 1.13946 1.09067 1.19894 0.37751 0.33784 0.45716 1.17431 0.81421 0.72344 0.61881 0.85945 0.88281 0.90851 0.04977 0.15334 0.20137 1.17431 0.81421 0.72342 0.61886 0.85958 0.88248 0.90864 0.04994 0.15310 0.20162 1.17431 0.81421 0.72343 0.61875 0.85974 0.88237 0.90860 0.05020 0.15288 0.20153 1.17431 0.81421 0.72345 0.61879 0.85948 0.88269 0.90859 0.04976 0.15318 0.20132 1.17431 0.81421 0.72351 0.61885 0.85904 0.88344 0.90848 0.04963 0.15386 0.20157 1.17431 0.81421 0.72352 0.61856 0.85954 0.88257 0.90865 0.04975 0.15292 0.20081 1.17431 0.81421 0.72338 0.61929 0.86043 0.88168 0.90879 0.05071 0.15058 0.19919 1.17431 0.81421 0.72357 0.61835 0.85937 0.88258 0.90871 0.04894 0.15296 0.19882 1.17429 0.81422 0.72310 0.61992 0.85236 0.89432 0.91121 0.03753 0.15844 0.18637 1.17431 0.81422 0.72387 0.61759 0.85973 0.88253 0.90864 0.04681 0.15158 0.19357 1.17430 0.81417 0.72681 0.61340 0.85866 0.88348 0.91919 0.03614 0.14829 0.21185 1.17432 0.81423 0.72488 0.61164 0.85873 0.88192 0.90835 0.03975 0.14819 0.19125 1.17450 0.81411 0.74427 0.54050 0.90148 0.77797 0.84215 0.07023 0.06828 0.10028 1.17431 0.81428 0.72449 0.60689 0.85297 0.88443 0.91107 0.04830 0.14934 0.19073 1.17426 0.81430 0.72673 0.68433 0.88165 0.90138 0.92610 0.16409 0.19859 0.24682 1.17427 0.81436 0.72500 0.68399 0.88433 0.90056 0.91341 0.16987 0.20199 0.22913 0.51394 0.29351 0.51392 0.29206 0.51390 0.29269 0.51397 0.29335 0.51400 0.29425 0.51390 0.29235 0.51391 0.29329 0.51393 0.29257 0.51379 0.28959 0.51396 0.29481 0.51392 0.29367 0.51388 0.29321 0.51410 0.30038 0.51379 0.29094 0.51378 0.29488 0.51382 0.29430 0.51387 0.30908 0.51144 0.25259 0.51368 0.29734 0.51365 0.29710 0.51091 0.28056 0.51278 0.29990 0.51355 0.29891 0.51352 0.29912 0.51705 0.30251 0.51417 0.29117 0.51421 0.29113 0.50789 0.26088 0.50863 0.27712 0.51070 0.28421 0.51097 0.27949 0.51147 0.27389 0.51097 0.27942 0.49162 0.17255 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 50 51 O 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 H H H H H H -0.463660 -0.386012 -0.386145 -0.386025 -0.385768 -0.386885 -0.384844 -0.382563 -0.381828 -0.371762 -0.372838 -0.386288 -0.353259 -0.033762 -0.356803 -0.718243 -0.696892 0.192546 0.194019 0.193418 0.192682 0.191744 0.193743 0.192791 0.193496 0.196626 0.191226 0.192407 0.192903 0.185523 0.195277 0.191345 0.191881 0.177049 0.235965 0.188976 0.189257 0.208537 0.187319 0.187542 0.187358 0.180441 0.194657 0.194652 0.231224 0.214257 0.205091 0.209547 0.214647 0.209608 0.335828 0.00000 5.72961591e-01 1.63579455e-01 -4.45947180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4563 0.4158 -1.1335 1.8917 -91.9029 -111.4849 -111.0875 -0.1214 -8.7186 0.0646 12.9222 -6.6598 -6.2624 -0.1214 -8.7186 0.0646 342.0489 -8.3618 -2.3378 24.6063 -19.7104 -60.0584 0.1134 0.6335 -0.8145 9.1884 -22944.7637 -428.9905 -254.9701 -578.5598 -446.5376 -107.4862 -20.5236 7.9252 4.4151 -4211.1239 -4331.6593 -114.2954 13.6304 -0.8255 -3.0022 0 -704.3427287 3.892E-9 4.655E-5 9.6073731,-4.9514288,-4.6559443,-0.0902692,-6.4820913,0.0480299 C01 [X(C16H34O1)] 0.5729616 0.1635795 -0.4459472 @ 0.000029837 -0.000144390 -0.000096966 -0.000033481 -0.000073867 -0.000024229 -0.000002543 0.000132757 0.000058931 0.000026264 0.000079309 0.000032730 0.000030047 -0.000081835 -0.000025815 0.000023381 -0.000142009 -0.000064561 -0.000026750 0.000062834 0.000040446 -0.000038026 0.000066277 0.000021306 0.000016018 -0.000153830 -0.000049040 0.000013968 -0.000033227 -0.000012004 0.000018068 0.000168794 0.000078157 0.000130526 0.000120608 0.000008214 -0.000037552 -0.000138497 -0.000062211 -0.000036499 0.000011741 0.000046089 0.000023248 0.000103658 0.000037632 -0.000142141 0.000015240 -0.000098738 0.000024321 -0.000037359 -0.000021997 -0.000000997 0.000016792 0.000000855 0.000003792 0.000011718 0.000008021 -0.000000201 -0.000024052 -0.000024803 0.000000893 -0.000028745 -0.000006298 0.000000952 -0.000019320 -0.000015532 -0.000000434 -0.000009091 -0.000002152 0.000009863 0.000019803 0.000000519 -0.000013522 0.000008240 0.000006771 -0.000015304 0.000032880 0.000007603 0.000009734 0.000016371 0.000024691 0.000005066 -0.000024415 -0.000025802 -0.000002031 0.000009043 0.000003372 0.000000015 0.000010490 0.000000425 0.000003741 -0.000030523 0.000002183 -0.000004675 0.000048291 0.000013898 -0.000001883 0.000024543 0.000000690 -0.000002379 -0.000017746 -0.000002372 -0.000014511 0.000003463 0.000016923 -0.000007184 -0.000040818 -0.000025532 0.000010796 -0.000019527 -0.000015601 0.000003063 -0.000030775 -0.000024878 -0.000037706 -0.000024280 -0.000008092 0.000003310 0.000038799 0.000014543 -0.000000752 0.000033012 0.000010141 -0.000029465 0.000022574 0.000033785 -0.000011479 -0.000025704 -0.000009518 -0.000007831 -0.000016644 -0.000020022 0.000028524 -0.000000729 0.000029255 0.000039127 -0.000017225 0.000015378 0.000068802 -0.000026034 0.000025176 -0.000006219 0.000012039 -0.000003339 -0.000018504 0.000021026 0.000001413 -0.000018463 0.000008185 0.000007546 -0.000012824 0.000062156 0.000092810 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,11,9,7,5,3,2,4,6,8,10,12,14,1/rA:51OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000085779 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H34O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,15,13,11,9,7,5,3,2,4,6,8,10,12,14,1/rA:51OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11157.inp" -scrdir="/scratch/" chk=000085779-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 000085779 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000159 0.000045 0.013226 0.002842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.4782963432 238 544 238 69 69 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 51 51 51 1.00e+00 60 F C16H34O 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 0 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,11,9,7,5,3,2,4,6,8,10,12,14,1/rA:51OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5089180 0.0545692 0.0542022 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= 14535 NPrTT= 70584 LenC2= 9899 LenP2D= 30415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.07D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 207 210 211 212 212 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -703.815987337670 -703.978428179247 -0.162440841577 -704.328923302066 -0.350495122820 -704.335368521146 -0.006445219079 -704.342189798259 -0.006821277114 -704.342208920803 -0.000019122544 -704.342213920741 -0.000004999938 -704.342731961094 -0.000518040352 -704.342732531977 -0.000000570883 -704.342732505421 0.000000026557 -704.342732553557 -0.000000048137 -704.342732554472 -0.000000000915 -704.342732554545 -0.000000000073 -704.342732554583 -0.000000000038 -704.342732555 14 7.003332114642e+02 -3.830167000040e+03 1.328012759678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191848 IEndB= 191848 NGot= 402653184 MDV= 402534859 LenX= 402534859 LenY= 402477774 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652432 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= 560000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.47D+02 3.11D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 4.14D+00 2.54D-01. 153 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 8.03D-03 7.93D-03. 150 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 9.25D-07 1.03D-04. 52 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.85D-11 5.44D-07. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.84D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 664 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.527 -0.490 155.177 0.717 0.591 146.195 268.789 2.201 261.787 1.621 -4.689 260.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.900S 2017-06-14T03:44:04.000+02:00 -18.74861 -9.94469 -9.88593 -9.88324 -9.88271 -9.88029 -9.88014 -9.87998 -9.87974 -9.87947 -9.87920 -9.87881 -9.87846 -9.87796 -9.87776 -9.87537 -9.87519 -0.91432 -0.72659 -0.72037 -0.71041 -0.69636 -0.67878 -0.65830 -0.63503 -0.60868 -0.57969 -0.55032 -0.52476 -0.50967 -0.50694 -0.50469 -0.49974 -0.49885 -0.45228 -0.42368 -0.41528 -0.40257 -0.38761 -0.38646 -0.38270 -0.37470 -0.36733 -0.36686 -0.35552 -0.35056 -0.34657 -0.33765 -0.32810 -0.32595 -0.32235 -0.31117 -0.30516 -0.29788 -0.29649 -0.28859 -0.28419 -0.27737 -0.27592 -0.27235 -0.27113 -0.26875 -0.26805 -0.26588 -0.26483 -0.26369 -0.25851 -0.24026 -0.20946 0.04819 0.08902 0.09119 0.09193 0.09295 0.09536 0.10144 0.10592 0.11326 0.11911 0.12064 0.13284 0.13643 0.13863 0.14186 0.14729 0.15139 0.15374 0.15917 0.16053 0.16344 0.16451 0.17071 0.17107 0.17934 0.18280 0.18521 0.18620 0.18904 0.19155 0.19438 0.19903 0.19952 0.20399 0.20570 0.20770 0.21229 0.21375 0.21613 0.22763 0.22888 0.23374 0.23814 0.24253 0.24581 0.25115 0.25679 0.26019 0.26748 0.27760 0.28122 0.28306 0.28703 0.29101 0.30857 0.31240 0.31334 0.31481 0.31673 0.31795 0.32773 0.32996 0.33477 0.34802 0.35525 0.36115 0.36670 0.37020 0.38092 0.38593 0.39552 0.39670 0.39959 0.40735 0.42228 0.43245 0.43511 0.45236 0.46669 0.47188 0.47801 0.48300 0.49353 0.50420 0.51505 0.51969 0.52368 0.52774 0.53982 0.54410 0.56143 0.56479 0.56862 0.57080 0.60274 0.66757 0.67215 0.70113 0.76870 0.79177 0.83983 0.84731 0.85523 0.87154 0.89646 0.90072 0.92038 0.94647 0.95479 0.96571 0.96942 0.97422 0.98652 0.99268 0.99749 1.00394 1.01483 1.01763 1.02556 1.03436 1.04141 1.04542 1.06358 1.07435 1.08654 1.09256 1.10042 1.11104 1.12137 1.13343 1.15172 1.16076 1.16507 1.17635 1.17852 1.18122 1.18415 1.19097 1.19221 1.19466 1.20992 1.23504 1.24879 1.28807 1.30043 1.35622 1.37021 1.41568 1.47207 1.53212 1.58615 1.66751 22.47682 22.50851 22.54618 22.57091 22.59083 22.60972 22.62633 22.63495 22.64816 22.66283 22.67615 22.68865 22.69803 22.70029 22.70168 22.70352 41.49987 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 50 51 O 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 H H H H H H -0.463657 -0.386012 -0.386145 -0.386025 -0.385768 -0.386885 -0.384844 -0.382563 -0.381828 -0.371760 -0.372838 -0.386298 -0.353258 -0.033761 -0.356807 -0.718246 -0.696887 0.192546 0.194019 0.193417 0.192682 0.191744 0.193743 0.192791 0.193497 0.196625 0.191226 0.192407 0.192902 0.185523 0.195277 0.191344 0.191882 0.177049 0.235966 0.188976 0.189257 0.208539 0.187321 0.187542 0.187357 0.180440 0.194657 0.194652 0.231224 0.214257 0.205092 0.209546 0.214646 0.209607 0.335827 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 O C C C C C C C C C C C C C C C C -0.127830 0.000553 -0.000046 -0.000539 0.000519 0.000967 0.000465 -0.001763 0.001398 0.041255 0.005395 0.009562 0.021640 0.146679 0.032503 -0.067672 -0.063088 0.00000 5.73102086e-01 -1.60511097e-01 4.46883752e-01 2.42527460e+02 -4.89885571e-01 1.55176710e+02 7.17214382e-01 5.90827974e-01 1.46194925e+02 -0.0019 -0.0004 0.0007 4.9928 9.4765 17.3394 23.1769 25.2969 37.5295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5551 25.2848 37.0773 37.7451 56.2971 62.2571 64.1499 89.2410 93.4869 103.4633 116.6388 122.9185 133.9599 140.7845 149.3776 158.0321 161.8312 164.3800 223.8247 226.3472 235.2219 254.3659 296.4684 299.7444 350.4718 367.6613 417.5998 426.3045 464.4085 474.5398 500.9759 510.8763 720.6685 721.3833 723.5634 728.5124 738.6702 756.3711 782.7216 807.7338 828.9370 865.7482 888.8038 906.5468 917.4909 952.4172 975.8565 984.5309 989.4120 1000.2023 1016.1590 1024.1678 1029.3995 1038.4943 1052.4876 1065.9329 1072.7841 1076.6590 1080.9935 1081.7566 1083.4927 1084.8085 1111.8925 1127.9401 1134.3850 1179.6183 1194.7903 1200.9710 1214.6876 1224.6038 1234.2644 1246.4883 1251.5713 1266.1093 1268.6663 1278.7632 1280.5627 1283.8775 1287.2611 1290.3085 1292.3610 1294.8263 1298.4564 1299.0248 1308.0315 1320.4930 1332.9582 1346.2090 1355.2882 1356.6281 1358.7974 1360.6871 1361.6128 1383.2396 1385.8095 1390.6339 1445.2722 1459.1422 1459.2633 1461.7286 1461.9498 1464.4276 1464.9905 1468.1682 1468.9680 1470.2973 1472.3894 1476.4959 1476.9911 1480.8250 1484.4454 1487.1383 1488.6845 2923.2104 2947.8127 2948.2150 2948.7745 2949.5478 2950.4430 2951.1434 2952.9667 2956.0807 2959.1849 2961.6810 2964.5350 2968.2742 2970.0909 2971.6085 2973.9273 2981.0150 2982.6623 2985.4040 2989.4318 2994.8243 3001.8593 3010.4462 3019.0664 3024.1496 3029.4816 3036.8054 3042.7515 3054.6006 3061.5826 3067.9858 3070.1650 3082.9761 3556.8001 3.9432 4.0862 2.4462 2.7680 3.7476 1.6622 3.1447 1.6026 3.1551 3.4856 1.6353 2.9271 3.7777 1.7257 2.3557 1.9580 3.1647 2.0796 1.8608 1.1376 1.4635 3.6204 1.2241 2.3290 3.4580 2.9399 3.2435 2.7882 2.4502 3.1652 2.7991 2.9902 1.0571 1.0627 1.0734 1.0950 1.1342 1.1958 1.3435 1.7739 1.3964 1.2602 1.8949 1.3657 1.6782 1.2535 5.6159 3.5630 1.3399 4.5908 1.2969 3.0816 3.3886 1.1089 3.0983 2.5353 2.6486 1.7329 2.1239 2.2111 2.1094 2.2868 2.4637 3.1749 1.6976 1.9258 1.6499 1.2680 1.4760 1.3022 1.3722 1.2915 1.3147 1.2596 1.2926 1.0136 1.1938 1.0469 1.1731 1.1485 1.1560 1.0957 1.1250 1.1105 1.3031 1.3089 1.3612 1.4214 1.5424 1.6820 1.6610 1.6099 1.6168 1.3794 1.4940 1.2188 1.0867 1.0752 1.0750 1.0731 1.0718 1.0628 1.0761 1.0818 1.0544 1.0671 1.0844 1.0720 1.0562 1.0900 1.0938 1.0964 1.0945 1.0837 1.0588 1.0586 1.0589 1.0589 1.0594 1.0595 1.0598 1.0603 1.0621 1.0615 1.0589 1.0583 1.0423 1.0369 1.0547 1.0959 1.0963 1.0971 1.0985 1.1002 1.1020 1.1031 1.1024 1.1000 1.1049 1.1048 1.1044 1.1019 1.0983 1.1006 1.0993 1.0997 1.0661 0.0007 0.0015 0.0020 0.0023 0.0070 0.0038 0.0076 0.0075 0.0162 0.0220 0.0131 0.0261 0.0399 0.0202 0.0310 0.0288 0.0488 0.0331 0.0549 0.0343 0.0477 0.1380 0.0634 0.1233 0.2503 0.2341 0.3333 0.2985 0.3114 0.4199 0.4139 0.4598 0.3235 0.3258 0.3311 0.3424 0.3646 0.4031 0.4849 0.6819 0.5653 0.5565 0.8820 0.6613 0.8323 0.6699 3.1509 2.0348 0.7728 2.7059 0.7890 1.9045 2.1156 0.7046 2.0221 1.6972 1.7959 1.1835 1.4623 1.5245 1.4590 1.5856 1.7946 2.3799 1.2871 1.5789 1.3877 1.0775 1.2831 1.1506 1.2317 1.1823 1.2134 1.1897 1.2258 0.9765 1.1534 1.0167 1.1453 1.1266 1.1376 1.0823 1.1175 1.1041 1.3136 1.3447 1.4250 1.5177 1.6692 1.8238 1.8069 1.7561 1.7661 1.5550 1.6905 1.3887 1.3374 1.3488 1.3487 1.3509 1.3497 1.3429 1.3607 1.3739 1.3405 1.3591 1.3851 1.3769 1.3575 1.4083 1.4201 1.4286 1.4291 5.4560 5.4206 5.4215 5.4250 5.4280 5.4336 5.4369 5.4451 5.4587 5.4798 5.4856 5.4830 5.4937 5.4172 5.3950 5.4960 5.7378 5.7462 5.7610 5.7841 5.8141 5.8507 5.8901 5.9204 5.9270 5.9744 6.0030 6.0245 6.0574 6.0656 6.1038 6.1048 6.1583 7.9464 0.1580 0.1368 0.3683 0.5437 0.2387 0.0992 0.6304 0.1860 0.9380 0.3270 0.2709 0.6874 0.1213 0.2561 0.8257 0.1784 0.1724 0.3182 0.4929 0.0007 0.3921 0.5647 121.6723 25.9379 4.7736 0.8692 5.4836 2.2515 5.7636 1.1614 1.0550 0.2149 22.5987 0.2392 6.5888 0.4439 1.3034 2.1463 2.3217 12.7592 2.0496 0.2814 5.0514 9.0006 6.6937 0.3946 1.3366 0.1553 7.1792 2.8026 4.4348 5.2097 5.0628 1.5435 0.6857 10.5586 2.2228 42.4943 0.5664 4.0092 0.8843 0.3272 30.0124 5.4232 1.7674 0.0455 2.0368 28.7885 2.4933 1.3432 6.5575 3.2467 6.8542 3.2460 1.5605 0.1677 2.7465 0.5095 0.3025 0.3585 0.5721 0.9076 0.2093 0.1777 2.7945 6.2191 2.0067 0.8940 1.2457 0.1066 0.6460 0.1154 0.3833 33.1233 3.9269 11.2343 2.8279 0.0010 0.0125 0.0027 0.0457 0.0331 0.0455 0.1022 9.8803 7.2352 1.2176 4.3815 9.0857 1.2168 2.0409 8.2378 43.3864 54.7135 1.8103 0.0042 0.8069 0.0440 1.7677 0.0193 0.3066 4.7911 4.1928 2.5339 198.2032 199.6357 32.1391 35.5297 69.6108 0.7758 1.6935 2.2842 2.3577 2.0801 2.0245 3.7022 4.8248 13.6303 6.8724 0.1181 301.9789 113.9285 55.4642 99.2185 56.1858 46.5326 4.3405 8 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 1 1 1 1 1 1 0.04 -0.01 0.08 0.00 0.00 -0.17 0.00 -0.01 -0.15 0.00 -0.01 -0.14 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