Gaussian 09 GINC-KIMIK2097 CBGUSER 000155225 EM64L-G09RevD.01 31-Aug-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 288.2121999999998 0 1 AuxInfo=1/0/N:11,13,9,15,7,16,5,17,4,18,6,19,8,20,10,21,12,22,14,23,1,2,3/CRV:4.3,6.3,8.3,10.3,12.3,14.3,16.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26904.inp" -scrdir="/scratch/" chk=000155225.chk nprocshared=8 mem=21GB #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 000155225 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 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 16 16 17 17 18 18 19 19 20 20 21 21 22 22 14 47 23 55 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 44 45 16 46 17 48 18 49 19 50 20 51 21 52 22 53 23 54 1.4193 0.9725 1.3508 0.9809 1.2225 1.5309 1.5332 1.0969 1.097 1.5323 1.0969 1.097 1.5307 1.0969 1.0969 1.5311 1.097 1.0972 1.5317 1.0967 1.0968 1.5326 1.0965 1.0964 1.5341 1.0974 1.0978 1.5323 1.0979 1.0976 1.5256 1.0971 1.0974 1.5025 1.0968 1.0972 1.0951 1.0949 1.3414 1.0877 1.4461 1.087 1.3417 1.0878 1.4469 1.0879 1.3418 1.0878 1.4477 1.0878 1.3407 1.0868 1.477 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 23 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 1 1 1 12 12 44 13 13 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 2 2 3 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 47 55 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 16 46 46 17 48 48 18 49 49 19 50 50 20 51 51 21 52 52 22 53 53 23 54 54 3 22 22 107.1105 112.0497 113.3967 109.05 109.2342 109.2328 108.9375 106.7773 113.261 109.3334 108.9924 109.2634 108.9916 106.7943 113.2785 109.1269 109.0729 109.2621 109.0936 106.8025 113.3589 108.95 109.0422 109.4376 109.0581 106.7836 113.462 109.4156 109.099 108.9192 108.9731 106.7536 111.1002 109.7125 109.5209 109.5775 109.5953 107.2532 116.7922 108.6827 108.1658 108.4421 108.1005 106.1597 113.4502 108.9659 109.2916 109.0712 109.2473 106.5856 114.348 109.5087 109.3836 109.1586 108.6653 105.3909 113.3585 109.2441 109.0566 108.2573 110.2871 106.3955 111.5185 108.2697 108.1836 110.1567 110.2102 108.4135 123.5688 116.407 120.0219 123.1445 119.5468 117.3087 122.9975 117.0271 119.9754 123.0088 119.9621 117.0291 123.0111 117.0374 119.9514 123.032 119.9248 117.0433 122.6032 117.2865 120.1103 123.8512 120.3395 115.8092 124.2052 112.9963 122.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 55 55 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 42 42 43 43 13 13 46 46 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 14 23 23 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 44 45 3 22 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 1 44 45 1 44 45 1 44 45 16 46 16 46 16 46 17 48 17 48 18 49 18 49 19 50 19 50 20 51 20 51 21 52 21 52 22 53 22 53 23 54 23 54 2 3 2 3 179.9726 58.6246 -58.6699 -0.035 -179.959 -177.4993 60.4021 -55.9948 60.5548 -61.5438 -177.9407 -55.7987 -177.8973 65.7057 -178.5657 59.4752 -56.8614 -56.7217 -178.6808 64.9825 59.5681 -62.391 -178.7276 176.9491 -60.9405 55.2583 -60.9133 61.1971 177.3959 55.4442 177.5545 -66.2466 179.5594 57.7062 -58.7482 -58.557 179.5898 63.1354 57.8668 -63.9864 179.5592 179.4746 -59.2081 58.2629 57.6362 178.9535 -63.5755 -58.8434 62.4739 179.9448 177.1784 -59.8068 55.038 -60.6921 62.3227 177.1675 55.4158 178.4306 -66.7246 -178.9672 -57.2534 58.8557 59.6364 -178.6498 -62.5407 -57.7992 63.9147 -179.9762 -175.4746 61.6722 -53.3606 61.3865 -61.4666 -176.4995 -53.3002 -176.1533 68.8138 176.911 -62.2772 53.6289 55.256 176.0678 -68.0262 -60.8873 59.9245 175.8305 179.3098 -60.4456 59.1376 -57.6475 62.5971 -177.8197 56.8042 177.0488 -63.368 -117.5522 63.0102 121.0805 -58.3571 5.0511 -174.3865 -179.5073 0.3923 -0.0891 179.8105 179.9995 -0.0139 0.0978 -179.9156 179.9969 -0.004 0.0107 -179.9902 -179.992 -0.009 0.0089 179.9919 179.9958 -0.0142 0.0133 -179.9967 179.9875 -0.0102 -0.0027 179.9995 179.9993 0.0011 -0.003 179.9988 179.9359 0.0106 -0.0659 -179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 330 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 11703 LenP2D= 35902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.11D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00262 0.00303 0.00327 0.00337 0.00345 0.00350 0.00358 0.00375 0.00427 0.00444 0.01070 0.01436 0.01458 0.01471 0.01502 0.01620 0.02016 0.02160 0.02166 0.02171 0.02175 0.02183 0.02244 0.02341 0.02849 0.02858 0.02867 0.02905 0.03442 0.03447 0.03449 0.03454 0.03456 0.03479 0.03502 0.03537 0.03884 0.04184 0.04774 0.04796 0.04799 0.04800 0.04801 0.04804 0.04812 0.04816 0.04875 0.05446 0.05458 0.05748 0.05995 0.08273 0.08368 0.08416 0.08424 0.08433 0.08442 0.08447 0.08452 0.08454 0.09288 0.11421 0.12190 0.12219 0.12234 0.12269 0.12278 0.12283 0.12288 0.12303 0.12310 0.12866 0.13524 0.13877 0.15760 0.15994 0.16000 0.16000 0.16000 0.16001 0.16007 0.16033 0.16526 0.20809 0.21141 0.21844 0.21903 0.21908 0.21909 0.21911 0.21914 0.21923 0.21929 0.21961 0.21976 0.21996 0.22000 0.22000 0.22010 0.22037 0.22937 0.23193 0.23668 0.25349 0.28880 0.29128 0.29189 0.29245 0.29267 0.29331 0.29355 0.29458 0.29762 0.30162 0.31917 0.33338 0.33922 0.33935 0.33944 0.33963 0.33975 0.33992 0.33995 0.34004 0.34016 0.34019 0.34020 0.34028 0.34031 0.34033 0.34043 0.34046 0.34068 0.34075 0.34108 0.34239 0.34281 0.34437 0.35060 0.35069 0.35072 0.35076 0.35097 0.35151 0.35173 0.35970 0.37455 0.38634 0.38760 0.42456 0.45887 0.51278 0.52848 0.56560 0.56834 0.56943 0.58101 0.87240 RFO step: Lambda=-6.64598026D-09. 1 2 3 0.00125658 0.00000109 0.00000000 0.00000087 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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1.97599 1.90686 1.90752 1.90830 1.90701 1.85420 1.97755 1.90809 1.90745 1.90609 1.90632 1.85429 1.97534 1.90726 1.90778 1.90849 1.90660 1.85448 1.96896 1.90417 1.90446 1.91348 1.91346 1.85585 1.96520 1.91503 1.91081 1.90515 1.90626 1.85829 1.96788 1.92001 1.92006 1.89368 1.89406 1.86501 1.97121 1.88132 1.91347 1.91152 1.92100 1.86172 1.86868 1.93291 1.93283 1.91991 1.92024 1.88955 2.18572 2.02873 2.06865 2.16624 2.07314 2.04381 2.17121 2.04298 2.06899 2.16108 2.07293 2.04917 2.17335 2.04523 2.06461 2.15005 2.07694 2.05619 2.17547 2.06097 2.04675 2.11106 2.12883 2.04330 2.11585 1.93891 2.22843 -3.14020 1.04981 -1.04668 0.00033 -3.14128 3.11782 0.98762 -1.03385 0.98690 -1.14330 3.11841 -1.03475 3.11824 1.09677 3.12153 0.99090 -1.03073 -1.03024 3.12231 1.10069 0.99117 -1.13947 3.12209 3.11141 -1.04062 0.98144 -1.04094 1.09022 3.11227 0.98071 3.11187 -1.14926 3.12922 0.99895 -1.02386 -1.02329 3.12962 1.10682 0.99898 -1.13129 3.12909 3.10703 -1.04492 0.97784 0.97668 3.10791 -1.15252 -1.04589 1.08534 3.10810 3.13302 -1.01908 1.00175 -1.01878 1.11231 3.13314 1.00228 3.13336 -1.12899 3.11262 -1.04491 0.98856 0.98208 3.10773 -1.14199 -1.04071 1.08494 3.11841 3.13765 1.02131 -1.02868 1.01181 -1.10452 3.12867 -1.01934 -3.13567 1.09752 -3.13009 -1.01603 1.00405 1.02185 3.13591 -1.12719 -1.00344 1.11062 3.13070 -3.14019 -1.03871 1.04143 -1.00895 1.09253 -3.11052 1.01143 3.11291 -1.09014 -2.13690 0.99043 2.04944 -1.10641 0.00795 3.13529 3.12928 -0.01242 0.00224 -3.13946 3.13267 -0.00885 -0.00882 3.13285 3.13939 -0.00210 -0.00227 3.13942 3.13988 -0.00244 -0.00181 3.13905 3.13986 -0.00146 -0.00100 3.14087 3.14113 -0.00089 -0.00074 3.14043 3.14127 -0.00041 0.00010 -3.14158 -3.14152 0.00006 0.00016 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.006331 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.427968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 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 16 16 17 17 18 18 19 19 20 20 21 21 22 22 14 47 23 55 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 44 45 16 46 17 48 18 49 19 50 20 51 21 52 22 53 23 54 1.4745 0.9904 1.4131 0.995 1.2606 1.5453 1.5454 1.1101 1.1102 1.5455 1.1102 1.1103 1.5452 1.1103 1.1103 1.5453 1.11 1.1101 1.5456 1.1099 1.1099 1.5451 1.1103 1.1101 1.5454 1.1105 1.1105 1.5553 1.1081 1.1096 1.5306 1.1074 1.1074 1.5075 1.1118 1.1075 1.1126 1.1126 1.3728 1.1027 1.45 1.1008 1.3834 1.1013 1.4415 1.1005 1.3858 1.1012 1.4415 1.1 1.3784 1.1004 1.4664 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 23 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 1 1 1 12 12 44 13 13 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 2 2 3 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 47 55 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 16 46 46 17 48 48 18 49 49 19 50 50 20 51 51 21 52 52 22 53 53 23 54 54 3 22 22 109.4407 108.2745 113.3166 109.2998 109.2406 109.2481 109.269 106.2213 113.3327 109.2825 109.2246 109.217 109.3093 106.229 113.2915 109.2703 109.23 109.2657 109.3008 106.2399 113.2171 109.2549 109.2935 109.3368 109.2629 106.2375 113.3053 109.3248 109.2881 109.2115 109.2254 106.2425 113.1772 109.2775 109.3087 109.3494 109.24 106.2535 112.8105 109.1011 109.1189 109.6341 109.6338 106.3328 112.5986 109.7226 109.4806 109.1569 109.2214 106.4723 112.7485 110.0083 110.0119 108.5007 108.521 106.8598 112.9386 107.7918 109.6343 109.5243 110.0641 106.6704 107.064 110.7486 110.7446 110.0042 110.0223 108.2618 125.2344 116.2366 118.5241 124.1152 118.7829 117.1019 124.403 117.0527 118.5443 123.8205 118.7709 117.4086 124.5241 117.1819 118.294 123.1895 119.0008 117.8096 124.6438 118.0834 117.2727 120.9539 121.9754 117.0708 121.2298 111.0859 127.6843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 55 55 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 42 42 43 43 13 13 46 46 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 14 23 23 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 44 45 3 22 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 1 44 45 1 44 45 1 44 45 16 46 16 46 16 46 17 48 17 48 18 49 18 49 19 50 19 50 20 51 20 51 21 52 21 52 22 53 22 53 23 54 23 54 2 3 2 -179.9202 60.1496 -59.9703 0.0188 -179.9825 178.6107 56.5598 -59.2619 56.5181 -65.5328 178.6455 -59.3131 178.636 62.8143 178.8217 56.7452 -59.0859 -59.0569 178.8665 63.0355 56.7612 -65.3153 178.8536 178.225 -59.6691 56.186 -59.6876 62.4184 178.2734 56.1448 178.2507 -65.8942 179.263 57.207 -58.69 -58.6579 179.2861 63.3891 57.2101 -64.8459 179.2571 177.9991 -59.8896 56.0056 55.9389 178.0502 -66.0546 -59.9448 62.1666 178.0618 179.489 -58.4105 57.3761 -58.3919 63.7086 179.4953 57.407 179.5074 -64.7059 178.3251 -59.8843 56.624 56.254 178.0446 -65.4472 -59.643 62.1476 178.6559 179.7664 58.5102 -58.9488 57.9663 -63.2899 179.2512 -58.4109 -179.6671 62.8739 -179.3545 -58.2271 57.5175 58.5348 179.6622 -64.5932 -57.5063 63.6211 179.3657 -179.9261 -59.5203 59.6624 -57.8167 62.5892 -178.2281 57.9455 178.3513 -62.466 -122.4096 56.7699 117.4509 -63.3696 0.4795 179.6591 179.2882 -0.7198 0.1258 -179.8822 179.4856 -0.5108 -0.5064 179.4971 179.8719 -0.1227 -0.1317 179.8737 179.9006 -0.1412 -0.1048 179.8535 179.8994 -0.0848 -0.0584 179.9574 179.9724 -0.0508 -0.0432 179.9335 179.9818 -0.024 0.0049 -180.0009 -179.996 0.0026 0.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:11,13,9,15,7,16,5,17,4,18,6,19,8,20,10,21,12,22,14,23,1,2,3/CRV:4.3,6.3,8.3,10.3,12.3,14.3,16.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9732230 0.0244117 0.0240428 -9.91662 -9.91358 -9.91078 -9.90834 -9.90780 -9.90737 -9.90539 -9.90466 -9.89737 -9.89112 -9.88724 -9.88549 -9.88421 -9.88290 -9.88260 -9.88254 -9.88252 -9.88202 -1.02716 -0.93953 -0.93907 -0.76709 -0.75173 -0.73984 -0.73121 -0.71856 -0.70306 -0.68551 -0.66567 -0.64114 -0.61754 -0.60129 -0.57101 -0.54913 -0.53107 -0.52166 -0.51874 -0.51412 -0.51292 -0.50479 -0.49981 -0.46109 -0.45605 -0.43942 -0.43377 -0.42994 -0.42321 -0.41262 -0.40449 -0.39921 -0.39329 -0.38880 -0.38138 -0.37803 -0.37230 -0.36227 -0.35925 -0.35015 -0.34738 -0.34048 -0.33314 -0.32906 -0.32333 -0.32203 -0.31629 -0.31286 -0.30921 -0.30299 -0.29516 -0.29108 -0.28877 -0.28549 -0.28131 -0.27772 -0.27535 -0.27288 -0.27002 -0.26790 -0.25803 -0.23926 -0.22121 -0.20943 -0.18653 -0.10046 -0.04356 0.00880 0.03391 0.04538 0.04829 0.05206 0.08225 0.08599 0.08865 0.09133 0.09184 0.10246 0.10787 0.11298 0.11535 0.11981 0.12625 0.12873 0.13355 0.14101 0.14712 0.14945 0.15247 0.15383 0.15663 0.16247 0.16446 0.16662 0.16903 0.17808 0.18627 0.18656 0.19123 0.19272 0.19464 0.19808 0.20067 0.20212 0.20343 0.20581 0.21322 0.21643 0.22450 0.23256 0.23599 0.23904 0.24091 0.24941 0.25196 0.25659 0.26350 0.26960 0.27015 0.27635 0.28131 0.28607 0.29108 0.29560 0.29614 0.29795 0.30075 0.30187 0.30465 0.30566 0.30690 0.31153 0.31566 0.32608 0.32764 0.33310 0.33683 0.34384 0.35043 0.35804 0.36247 0.36913 0.37156 0.37872 0.38438 0.38583 0.38758 0.39387 0.40374 0.41177 0.41855 0.42083 0.43154 0.43503 0.43713 0.43988 0.44315 0.45339 0.46079 0.46661 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -3.8305 -2.0628 -2.5542 5.0449 -168.3896 -147.4602 -141.1272 19.4861 4.6418 -6.7938 -16.0639 4.8655 11.1984 19.4861 4.6418 -6.7938 -249.4396 2.4882 0.0493 94.8732 -165.2156 -417.3197 27.4827 -7.9369 2.3951 18.5718 -47454.3360 -1279.5985 -427.9256 3891.8824 1564.5103 259.6213 -9.8747 -43.6099 -12.2170 -9521.0020 -9392.7822 -295.2696 -658.9212 70.4556 -54.8337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:11,13,9,15,7,16,5,17,4,18,6,19,8,20,10,21,12,22,14,23,1,2,3/CRV:4.3,6.3,8.3,10.3,12.3,14.3,16.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1112352 0.0234771 0.0232195 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= 230 233 233 233 233 MxSgAt= 55 MxSgA2= 54. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 11585 LenP2D= 35509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.16D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 55 MxSgA2= 54. 1 Closed 1 0 1 -1005.00193737763 -1005.21288459035 -0.210947212719 -1005.43497114839 -0.222086558036 -1002.28317399486 3.151797153530 -1005.13641172140 -2.853237726545 -1005.56139610977 -0.424984388372 -1005.58233587805 -0.020939768272 -1005.59291121046 -0.010575332414 -1005.59389275169 -0.000981541225 -1005.59396583767 -0.000073085988 -1005.59397492905 -0.000009091380 -1005.59411818071 -0.000143251659 -1005.59411801694 0.000000163776 -1005.59411833997 -0.000000323029 -1005.59411837550 -0.000000035535 -1005.59411838722 -0.000000011723 -1005.59411838790 -0.000000000678 -1005.59411838791 -0.000000000008 -1005.59411838791 -0.000000000002 -1005.59411839 19 1.001793912057e+03 -5.382518662445e+03 1.854892862267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 2818572288 MDV= 1878006910 LenX= 1878006910 LenY= 1877920033 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50701651e+00 -8.11553761e-01 -1.00488371e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008366008 0.023897960 0.023541545 0.014993130 0.011792794 -0.032862494 0.021032218 -0.005451353 0.056394282 -0.001505384 -0.000963047 -0.001936312 0.000179587 0.000522090 0.002560743 0.000583554 0.002137590 0.000518682 -0.003666366 -0.002294466 -0.003234969 -0.004718467 0.003166743 0.002219238 0.001824566 0.003770048 0.004932537 -0.005787818 -0.005325194 -0.005544342 -0.001187571 0.000131673 -0.000215741 0.001311893 0.006041657 0.007585248 0.004305635 -0.000783299 0.000577081 0.017179751 -0.011822054 -0.010796274 -0.024170792 -0.009078602 0.001733405 0.019695821 0.006817958 -0.001660372 -0.027193575 -0.009543589 0.006659696 0.031648149 0.011034478 -0.005270922 -0.031652407 -0.011368320 0.006366199 0.032798155 0.012051411 -0.008089317 -0.025144577 -0.009644946 0.008124743 0.029754809 0.014516667 -0.023608679 -0.046315376 -0.010944962 -0.017540225 0.001704159 0.008200796 0.000326373 0.000119974 -0.000842833 0.008272909 0.000219899 0.000981984 -0.008197976 -0.002130754 -0.008247101 -0.000485268 -0.002128534 -0.008078325 -0.000030586 0.000176408 0.000521551 -0.008598101 0.002804328 0.007674816 0.000160533 -0.000419415 -0.000723166 0.008049080 0.002883053 0.008123945 0.000405428 0.000056511 -0.000542000 0.008629239 -0.002408825 -0.007942410 -0.000193714 0.000733739 0.000486483 -0.008250780 0.000939437 0.000588950 -0.008858858 -0.001318058 -0.008983386 -0.000582304 0.002116742 0.006401743 -0.000189122 -0.000882155 -0.000503636 0.007592252 -0.000259165 0.007546305 -0.001978309 -0.001464693 -0.002269192 0.007368937 -0.004427994 -0.008607263 0.001100133 0.001738938 0.001139793 -0.006614292 0.006134676 -0.001460917 -0.013595378 0.004535322 -0.014426428 -0.001164750 0.001219961 -0.000887664 0.009070645 -0.016321870 -0.000091535 -0.002726699 -0.000602829 0.001517303 -0.008494431 0.001108366 -0.001415768 0.008188184 -0.000966971 0.001361836 -0.007780809 0.001112847 -0.001422223 0.008164801 -0.001045637 0.001356069 -0.007781911 0.002934493 -0.000850509 0.008262411 -0.000714906 0.001206843 -0.006616557 0.008954025 0.001524703 0.006095168 0.056394282 0.011163130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1005.61518210114 -1005.61522971824 -0.000047617097 -1005.61522950241 0.000000215833 -1005.61522984502 -0.000000342612 -1005.61522990491 -0.000000059890 -1005.61522990987 -0.000000004964 -1005.61522990996 -0.000000000088 -1005.61522990995 0.000000000010 -1005.61522991001 -0.000000000057 -1005.61522991 9 1.000312983122e+03 -5.340998451001e+03 1.835028939521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 2818572288 MDV= 1878006910 LenX= 1878006910 LenY= 1877920033 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795104 -18.753256 -18.748032 -10.021846 -9.939265 -9.924997 -9.924954 -9.923693 -9.920089 -9.918709 -9.918233 -9.916215 -9.913471 -9.907860 -9.900070 -9.894700 -9.891293 -9.891039 -9.889428 -9.888033 -9.887883 -9.887759 -9.886231 -0.996515 -0.917474 -0.915919 -0.763105 -0.748626 -0.735730 -0.728011 -0.715927 -0.700685 -0.682995 -0.663110 -0.640178 -0.614625 -0.595561 -0.568453 -0.544930 -0.529236 -0.520396 -0.516552 -0.513347 -0.511373 -0.505326 -0.494121 -0.457034 -0.446699 -0.436864 -0.431460 -0.427165 -0.421134 -0.410343 -0.400410 -0.390748 -0.388841 -0.379773 -0.378914 -0.376209 -0.370753 -0.361104 -0.357614 -0.349622 -0.345265 -0.339329 -0.332263 -0.327981 -0.323929 -0.321207 -0.318278 -0.316329 -0.309216 -0.303134 -0.298387 -0.292673 -0.288628 -0.286641 -0.282195 -0.279927 -0.276288 -0.274036 -0.272418 -0.260145 -0.257585 -0.240169 -0.220077 -0.212470 -0.187356 -0.113136 -0.053465 -0.001547 0.026603 0.040063 0.043232 0.053281 0.077713 0.081654 0.082993 0.086472 0.088651 0.093207 0.103449 0.106649 0.111113 0.111374 0.119247 0.122836 0.126476 0.133041 0.139663 0.142152 0.144959 0.146231 0.147124 0.154440 0.157724 0.159586 0.161854 0.164573 0.170161 0.178708 0.179959 0.184389 0.186277 0.189315 0.192843 0.195122 0.196395 0.197510 0.202523 0.209675 0.219795 0.221973 0.229673 0.232677 0.235094 0.240929 0.242559 0.256137 0.256430 0.260157 0.263737 0.271141 0.273982 0.277502 0.281581 0.290093 0.291218 0.296666 0.299501 0.301266 0.301922 0.304834 0.306029 0.306979 0.309965 0.320388 0.323161 0.330091 0.338378 0.339444 0.347476 0.351028 0.353455 0.362592 0.367540 0.375228 0.377877 0.382273 0.384158 0.385204 0.397625 0.405584 0.408867 0.412292 0.422183 0.426205 0.428521 0.431317 0.433273 0.443133 0.448886 0.454884 0.458621 0.462246 0.471446 0.483841 0.488389 0.490615 0.502543 0.506025 0.508895 0.516479 0.524122 0.533847 0.541275 0.549352 0.551794 0.567142 0.586390 0.588060 0.607909 0.609743 0.644753 0.656059 0.659651 0.661883 0.669863 0.716081 0.755037 0.765635 0.773933 0.783254 0.794418 0.805953 0.824729 0.834920 0.843733 0.856077 0.858592 0.874397 0.884866 0.896947 0.910530 0.921761 0.926950 0.938304 0.949612 0.958041 0.964225 0.970529 0.972845 0.984380 0.991704 0.996675 1.003032 1.010048 1.011194 1.022755 1.031848 1.035095 1.064531 1.099680 1.112305 1.130268 1.134070 1.141237 1.161661 1.169083 1.170706 1.174503 1.178895 1.194287 1.207373 1.222124 1.252602 1.267034 1.286189 1.307587 1.329405 1.334779 1.348140 1.353794 1.367999 1.373899 1.406032 1.479427 1.558478 1.569224 1.658669 1.717394 22.303471 22.411730 22.442611 22.470984 22.485648 22.521639 22.541468 22.561048 22.586312 22.611919 22.635171 22.653827 22.668954 22.678044 22.682764 22.689342 22.691084 22.724647 22.745789 22.754641 41.467102 41.487378 41.549275 29.116444 29.119240 29.117613 15.957944 15.960311 15.955252 15.955261 15.955383 15.955973 15.955063 15.955098 15.955352 15.954593 15.957220 15.958272 15.958067 15.958089 15.958410 15.958117 15.958303 15.958483 15.957506 15.957275 2.502510 2.549816 2.845571 1.523854 1.476604 1.383551 1.405300 1.445608 1.470429 1.492686 1.529506 1.527604 1.586614 1.633598 1.596522 1.663973 1.465617 1.182363 1.064654 1.199749 1.281941 1.290409 1.497995 1.269266 1.635012 0.927819 0.961874 1.199049 1.176539 1.085398 1.710242 1.411452 1.212035 1.535364 1.274099 1.203185 1.168502 1.142544 1.538930 1.213004 1.239380 1.434889 1.262081 1.461590 1.362776 1.115829 1.564934 1.231474 1.142049 1.366037 1.357942 1.141188 1.203799 1.158276 1.064764 1.184739 1.041915 1.003932 1.878825 2.161432 1.762531 1.302797 2.435086 2.169941 1.334223 1.532485 1.677274 1.666371 1.274364 1.419682 1.670411 1.560951 0.946150 1.031574 1.059007 0.976500 1.110275 1.102887 1.117360 1.082406 1.100492 1.162490 1.197284 1.064331 1.202065 1.222610 1.283949 1.241122 1.319223 1.209663 1.333427 1.448393 1.551069 1.138595 1.255324 1.968706 1.398820 1.158810 1.401318 1.241905 1.141426 1.419529 1.175371 1.108182 1.134730 1.437580 1.299405 1.721646 1.463322 1.465104 1.525908 1.558066 1.333413 1.432071 1.676851 1.267091 1.468220 1.505698 1.376191 1.386608 1.328356 1.274800 1.399955 1.465980 1.526971 1.272623 1.058404 1.309233 1.106129 1.319278 1.018889 1.356699 1.213131 1.679730 1.536232 1.403095 1.604267 1.587584 1.615672 1.673498 1.600332 1.752444 1.559173 1.686639 1.800660 1.672497 1.915880 1.785279 1.705022 2.052356 1.608301 1.637348 2.042085 1.753567 2.055547 1.978214 1.610556 2.064275 2.178603 1.933458 2.137267 1.802021 1.967376 1.841158 2.338139 1.970866 2.672510 1.643961 2.650922 2.495430 2.258226 1.945478 1.901589 2.053611 1.253736 2.680895 2.315727 1.821152 2.429426 2.297141 1.995312 2.681260 2.457608 2.589460 2.975186 2.273570 2.459406 2.590829 2.637720 2.647942 2.229127 2.805679 2.994385 2.637970 2.527358 2.904675 2.888525 3.065420 2.931509 3.073485 3.052101 3.010236 2.929547 3.088128 3.062205 3.057121 2.456763 3.003920 2.946778 2.861473 2.982345 3.027605 2.730176 2.781804 2.701982 3.038427 2.793301 2.580910 2.476080 2.607511 2.710072 2.560450 2.564375 2.572216 2.604759 2.576971 2.562656 2.557217 2.621681 2.715718 2.790241 2.807921 2.768509 2.772416 2.754977 2.746461 2.799037 2.851184 2.769838 2.736295 2.763495 2.762481 2.796563 2.836670 2.878324 4.863934 4.524945 5.176872 57.407198 57.406195 57.405034 57.408405 57.407370 57.411277 57.402100 57.410956 57.411502 57.408211 57.402772 57.395012 57.383937 57.381684 57.383580 57.375939 57.371520 57.395173 57.392368 57.388363 105.854897 105.852094 105.842275 1.000312983122D+03 PT5378.600S 2017-08-31T22:09:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452499 -0.435915 -0.266079 -0.385514 -0.384494 -0.382934 -0.387940 -0.375796 -0.371177 -0.377579 -0.380468 -0.365281 -0.470972 -0.342348 -0.162428 -0.241616 -0.197302 -0.228180 -0.195465 -0.216530 -0.137653 -0.330608 0.153251 0.194939 0.194597 0.194264 0.193890 0.192543 0.192847 0.196910 0.194804 0.195220 0.195105 0.191917 0.196253 0.189198 0.189073 0.214297 0.198542 0.213773 0.213768 0.207484 0.211439 0.187058 0.186999 0.224710 0.340432 0.231157 0.224674 0.228232 0.227932 0.230226 0.257718 0.252328 0.373198 0.00000 -2.13012915e+00 -8.82876015e-01 -1.03976418e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4142 -2.2440 -2.6428 6.4292 -186.2247 -148.8088 -141.6246 12.1929 5.8910 -5.5753 -27.3386 10.0772 17.2614 12.1929 5.8910 -5.5753 -597.2194 5.8371 -5.8621 63.1351 -176.9007 -410.0392 19.8569 -7.0647 0.7359 25.5552 -52239.8341 -1094.2187 -451.5866 2495.2092 2079.7193 220.9750 -33.1771 -88.0552 -40.1000 -9906.2036 -9861.9035 -270.1824 -611.1626 73.6117 -49.0073 0 -1005.6152299 5.98E-9 5.183E-6 -20.3256131,7.4921861,12.833427,9.0651239,4.3797943,-4.1450854 C01 [X(C20H32O3)] -2.1301292 -0.882876 -1.0397642 @ -0.000019260 -0.000000567 -0.000004454 -0.000002793 -0.000000822 0.000011403 -0.000006094 -0.000002016 -0.000020083 0.000005941 -0.000001481 0.000001033 -0.000002215 0.000002152 -0.000001930 -0.000006467 0.000000526 -0.000000304 0.000005127 0.000001150 0.000000963 0.000007143 -0.000004310 -0.000004656 0.000004160 -0.000003027 -0.000003973 0.000006228 0.000006055 0.000008649 -0.000014064 -0.000001303 -0.000000299 -0.000010494 -0.000012125 -0.000019217 0.000006878 0.000003385 -0.000001309 0.000016614 -0.000005228 -0.000002487 0.000004506 -0.000002764 0.000004366 -0.000004280 -0.000007488 -0.000003149 0.000007033 0.000000536 0.000004211 -0.000006970 -0.000002263 -0.000001311 0.000005277 0.000000163 0.000003504 -0.000002156 0.000000514 0.000000582 0.000001871 -0.000000969 -0.000009180 -0.000003074 -0.000002479 0.000021069 0.000012444 0.000003436 0.000014271 -0.000001019 -0.000002376 0.000000554 -0.000000707 -0.000001204 -0.000003891 0.000002413 0.000000518 -0.000000628 -0.000001473 0.000002336 0.000000549 -0.000000379 0.000003047 -0.000002050 0.000001821 0.000001836 0.000001004 -0.000003112 -0.000002018 0.000002184 0.000000566 -0.000003400 -0.000004533 -0.000003770 -0.000003552 0.000000595 -0.000000203 -0.000000913 -0.000002364 -0.000000039 0.000004076 -0.000001736 0.000000257 0.000003135 0.000000184 0.000001451 -0.000000954 -0.000000807 0.000000330 0.000000637 -0.000001819 0.000000343 -0.000000690 0.000001309 0.000002726 -0.000002509 -0.000003814 -0.000001490 0.000000364 0.000006044 0.000002904 0.000002329 0.000003108 0.000003173 -0.000000160 -0.000005239 -0.000002028 0.000002922 -0.000002595 -0.000000869 0.000004123 0.000006557 -0.000000764 0.000008173 0.000002455 -0.000002318 0.000002296 -0.000004708 0.000003103 0.000002856 0.000004838 -0.000000337 0.000004356 0.000000213 -0.000000506 -0.000000959 -0.000003280 0.000000394 0.000002692 0.000001609 -0.000000401 -0.000000889 -0.000001119 -0.000000881 0.000001925 0.000003429 -0.000000920 -0.000000778 0.000002736 -0.000004151 0.000001507 0.000000331 0.000000532 0.000000200 0.000003183 288.2121999999998 AuxInfo=1/0/N:11,13,9,15,7,16,5,17,4,18,6,19,8,20,10,21,12,22,14,23,1,2,3/CRV:4.3,6.3,8.3,10.3,12.3,14.3,16.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000155225 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:11,13,9,15,7,16,5,17,4,18,6,19,8,20,10,21,12,22,14,23,1,2,3/CRV:4.3,6.3,8.3,10.3,12.3,14.3,16.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13883.inp" -scrdir="/scratch/" chk=000155225-Freq.chk nprocshared=12 mem=21GB #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 000155225 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000076 0.000019 0.076873 0.023337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.0413347307 294 680 294 88 88 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 55 55 55 1.00e+00 60 F C20H32O3 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 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:11,13,9,15,7,16,5,17,4,18,6,19,8,20,10,21,12,22,14,23,1,2,3/CRV:4.3,6.3,8.3,10.3,12.3,14.3,16.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1112353 0.0234771 0.0232195 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= 20503 NPrTT= 102054 LenC2= 11585 LenP2D= 35509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.16D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 226 227 227 227 227 MxSgAt= 55 MxSgA2= 54. 1 Closed 1 0 1 -1005.06271989117 -1005.25616554035 -0.193445649184 -1005.42860430205 -0.172438761699 -1002.32506263710 3.103541664949 -1005.15762380693 -2.832561169828 -1005.55262903384 -0.395005226913 -1005.58607118481 -0.033442150967 -1005.61159925448 -0.025528069667 -1005.61430908164 -0.002709827159 -1005.61484243094 -0.000533349306 -1005.61488426846 -0.000041837521 -1005.61489305454 -0.000008786073 -1005.61520487587 -0.000311821334 -1005.61520472915 0.000000146718 -1005.61520504350 -0.000000314345 -1005.61520506358 -0.000000020080 -1005.61520507671 -0.000000013135 -1005.61520507831 -0.000000001599 -1005.61520507839 -0.000000000075 -1005.61520507842 -0.000000000027 -1005.61520508 20 1.000313006726e+03 -5.340998408466e+03 1.835028861932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953403091. IVT= 283756 IEndB= 283756 NGot= 2818572288 MDV= 1878005238 LenX= 1878005238 LenY= 1877918361 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953135636. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.50D+03 5.75D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.04D+03 5.31D+00. 165 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.55D+00 2.35D-01. 164 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.77D-03 3.13D-03. 73 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.63D-07 2.40D-05. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.25D-11 3.12D-07. 1 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.90D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 738 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 651.101 94.549 173.361 26.018 3.381 190.114 1288.482 282.315 317.091 136.920 35.869 374.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3554.100S 2017-08-31T22:14:12.000+02:00 -18.79510 -18.75326 -18.74803 -10.02185 -9.93926 -9.92500 -9.92496 -9.92370 -9.92009 -9.91871 -9.91824 -9.91622 -9.91347 -9.90786 -9.90007 -9.89470 -9.89129 -9.89104 -9.88943 -9.88803 -9.88788 -9.88776 -9.88623 -0.99651 -0.91747 -0.91592 -0.76311 -0.74863 -0.73573 -0.72801 -0.71593 -0.70068 -0.68300 -0.66311 -0.64018 -0.61463 -0.59556 -0.56845 -0.54493 -0.52924 -0.52040 -0.51655 -0.51335 -0.51137 -0.50533 -0.49412 -0.45704 -0.44670 -0.43686 -0.43146 -0.42717 -0.42114 -0.41034 -0.40041 -0.39075 -0.38884 -0.37977 -0.37891 -0.37621 -0.37075 -0.36110 -0.35762 -0.34962 -0.34527 -0.33933 -0.33226 -0.32798 -0.32393 -0.32121 -0.31828 -0.31633 -0.30922 -0.30313 -0.29839 -0.29267 -0.28863 -0.28664 -0.28220 -0.27992 -0.27629 -0.27404 -0.27242 -0.26014 -0.25758 -0.24017 -0.22008 -0.21247 -0.18736 -0.11314 -0.05347 -0.00155 0.02659 0.04006 0.04322 0.05328 0.07771 0.08166 0.08299 0.08648 0.08865 0.09321 0.10345 0.10664 0.11111 0.11137 0.11924 0.12284 0.12648 0.13304 0.13966 0.14215 0.14496 0.14623 0.14712 0.15444 0.15773 0.15959 0.16186 0.16457 0.17016 0.17871 0.17996 0.18439 0.18628 0.18932 0.19285 0.19512 0.19639 0.19751 0.20252 0.20967 0.21980 0.22198 0.22967 0.23268 0.23509 0.24093 0.24256 0.25611 0.25642 0.26015 0.26373 0.27114 0.27397 0.27748 0.28156 0.29008 0.29120 0.29664 0.29948 0.30124 0.30192 0.30483 0.30603 0.30697 0.30996 0.32039 0.32314 0.33009 0.33836 0.33943 0.34747 0.35101 0.35345 0.36258 0.36754 0.37522 0.37787 0.38226 0.38415 0.38519 0.39761 0.40559 0.40886 0.41229 0.42219 0.42621 0.42852 0.43132 0.43327 0.44313 0.44889 0.45489 0.45863 0.46225 0.47145 0.48384 0.48839 0.49061 0.50254 0.50606 0.50890 0.51649 0.52413 0.53385 0.54128 0.54936 0.55179 0.56714 0.58639 0.58806 0.60791 0.60975 0.64475 0.65606 0.65965 0.66188 0.66986 0.71609 0.75504 0.76564 0.77393 0.78324 0.79442 0.80595 0.82473 0.83493 0.84374 0.85608 0.85859 0.87440 0.88486 0.89695 0.91053 0.92176 0.92695 0.93831 0.94961 0.95804 0.96422 0.97053 0.97284 0.98438 0.99170 0.99668 1.00303 1.01005 1.01119 1.02276 1.03185 1.03509 1.06453 1.09968 1.11230 1.13027 1.13407 1.14124 1.16166 1.16908 1.17070 1.17450 1.17889 1.19429 1.20738 1.22213 1.25260 1.26703 1.28618 1.30757 1.32940 1.33478 1.34812 1.35374 1.36795 1.37384 1.40603 1.47943 1.55848 1.56922 1.65867 1.71739 22.30347 22.41173 22.44261 22.47098 22.48565 22.52164 22.54147 22.56105 22.58631 22.61192 22.63517 22.65383 22.66895 22.67804 22.68276 22.68934 22.69109 22.72464 22.74578 22.75464 41.46711 41.48737 41.54928 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 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452484 -0.435916 -0.266080 -0.385505 -0.384421 -0.382844 -0.387961 -0.375758 -0.371168 -0.377506 -0.380475 -0.365230 -0.470994 -0.342353 -0.162443 -0.241573 -0.197306 -0.228183 -0.195468 -0.216533 -0.137671 -0.330590 0.153248 0.194919 0.194584 0.194244 0.193865 0.192506 0.192818 0.196907 0.194805 0.195192 0.195086 0.191917 0.196255 0.189172 0.189038 0.214304 0.198547 0.213746 0.213746 0.207493 0.211436 0.187047 0.186989 0.224715 0.340432 0.231132 0.224677 0.228233 0.227932 0.230225 0.257729 0.252328 0.373196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.112052 -0.062720 -0.266080 0.003998 0.003688 0.002480 0.003751 0.014520 0.017003 0.000703 0.032376 0.062261 -0.052065 0.031682 0.062272 -0.010441 0.027372 0.000050 0.032464 0.013692 0.120058 -0.078262 0.153248 0.00000 2.12858272e+00 9.69996932e-01 -9.62572223e-01 6.51100595e+02 9.45487993e+01 1.73361278e+02 2.60179249e+01 3.38145906e+00 1.90114216e+02 -17.0576 -2.5991 -0.0020 0.0003 0.0015 2.1701 7.4857 10.5018 18.7553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5634 7.6129 18.3052 25.6857 29.3612 36.6893 47.9363 53.0007 55.2219 80.1827 87.5260 89.3261 101.8447 109.0448 120.4218 126.2275 134.6666 138.9353 147.9265 150.5884 164.9510 197.9570 219.3283 220.0715 242.7632 263.0762 275.4133 297.9974 312.5699 332.9336 353.2234 390.7156 401.2739 433.0342 457.7255 464.8413 499.4913 504.0871 561.7756 570.7684 574.0053 621.9019 687.4713 717.7957 721.8251 731.0805 748.9881 774.8956 801.7652 820.8797 847.3282 862.0744 888.9049 912.3754 915.7282 919.4108 922.7714 954.6248 958.0771 966.5442 973.1036 988.9465 996.6038 997.5957 1012.9160 1026.8141 1027.8236 1035.2861 1041.9628 1052.2792 1060.2800 1075.0339 1080.1778 1081.4756 1093.8316 1116.6507 1148.1032 1157.1850 1174.8651 1186.1709 1191.3263 1201.3347 1204.1688 1214.4312 1216.2685 1231.2320 1238.6896 1245.0415 1257.6156 1262.2053 1266.3981 1274.9932 1277.0618 1278.6152 1282.6570 1284.7704 1286.9677 1289.4360 1292.3591 1295.0491 1296.3259 1303.0665 1307.0709 1320.8438 1332.4010 1344.1723 1352.9932 1355.4669 1359.4739 1372.0159 1413.4981 1454.1929 1459.4316 1459.8502 1462.8305 1464.3171 1467.7817 1471.0238 1476.8389 1482.0990 1486.5612 1490.3385 1568.1731 1589.5841 1630.0361 1633.4040 1652.0311 2924.8152 2946.5940 2948.7193 2949.1126 2951.1263 2952.0052 2954.0060 2959.6900 2964.6925 2970.1387 2971.9094 2982.3395 2986.1198 2990.5270 2991.0969 2998.3844 3008.7481 3015.8314 3027.0227 3037.9813 3046.4304 3057.6975 3071.3029 3079.9811 3082.6532 3089.2895 3093.5391 3099.3223 3106.9176 3156.5439 3527.6057 3564.4048 1.9840 5.5521 4.5126 4.0259 5.2866 4.8536 3.2031 2.2362 4.1230 2.7486 3.0669 2.3724 5.2585 2.6091 2.6038 2.0028 3.9228 2.6801 2.0725 2.0655 3.6551 4.1122 4.3839 3.5988 2.5066 3.2377 1.0858 3.2967 4.2864 2.9064 3.0162 3.1075 3.7298 3.2560 3.8178 3.6718 3.0769 3.4043 3.5170 3.2300 1.2040 4.2993 3.8183 1.0601 1.0730 1.0959 1.1242 1.1658 1.3020 1.3501 1.5826 1.3512 1.8019 1.5177 1.3705 1.4949 5.8943 1.1591 6.4131 1.3532 4.7361 3.5770 1.7162 1.7069 1.4197 2.0067 1.1606 2.5285 2.0999 2.2332 2.4167 2.3405 2.0931 2.1749 3.5901 2.1354 1.3823 1.8816 1.8936 1.4393 1.3626 1.8617 1.5281 1.3263 1.4470 1.3502 1.3403 1.3253 1.3484 1.3690 1.4118 1.0345 1.1996 1.4102 1.2306 1.3614 1.1424 1.2801 1.1342 1.1270 1.2724 1.2905 1.4240 1.5330 1.4811 1.4919 1.6410 1.6548 1.6348 1.8620 1.4416 1.0919 1.0744 1.0748 1.0630 1.0809 1.0751 1.0935 1.0955 1.0965 1.0988 1.0968 5.4491 5.0983 5.9919 6.4590 5.7074 1.0544 1.0624 1.0588 1.0587 1.0589 1.0592 1.0595 1.0594 1.0587 1.0603 1.1065 1.0962 1.0973 1.0591 1.0991 1.1011 1.0998 1.1012 1.1046 1.1047 1.1040 1.1048 1.0920 1.0914 1.0919 1.0915 1.0902 1.0880 1.0880 1.0918 1.0640 1.0664 0.0001 0.0002 0.0009 0.0016 0.0027 0.0038 0.0043 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