Gaussian 09 GINC-KIMIK2024 CBGUSER 000226254 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:13,14,8,9,16,17,20,23,15,10,19,24,12,18,6,22,21,7,11,5,2,1,4,3/E:(1,2)(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,19.3,21.1/rA:50OO1OOCCCCCC3C3C3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s17;s18;s18;s3s19;s4s21;s20s22;s3s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14197.inp" -scrdir="/scratch/" chk=000226254.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226254 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 11 15 11 21 24 22 24 6 7 8 9 7 10 25 11 26 27 28 29 30 31 32 12 33 13 14 34 35 36 37 38 39 16 40 41 17 42 43 18 44 45 19 20 21 46 23 47 22 23 48 49 50 1.3654 1.4208 1.2228 1.3609 1.4423 1.3608 1.4421 1.5006 1.4951 1.4925 1.4919 1.4954 1.4554 1.086 1.4852 1.0867 1.0956 1.0955 1.0958 1.0954 1.0957 1.0953 1.3468 1.0892 1.5034 1.5026 1.095 1.0949 1.0949 1.0939 1.0951 1.0949 1.5222 1.0964 1.0963 1.5334 1.0979 1.098 1.4923 1.0978 1.0978 1.3969 1.4061 1.3797 1.0847 1.3969 1.0874 1.3762 1.3797 1.0842 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 22 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 27 27 28 5 5 5 30 30 31 6 6 12 1 1 2 10 10 13 12 12 12 34 34 35 12 12 12 37 37 38 1 1 1 16 16 40 15 15 15 17 17 42 16 16 16 18 18 44 17 17 19 18 18 21 18 18 23 3 3 19 4 4 21 20 20 22 3 3 3 4 4 49 1 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 15 24 24 8 9 8 9 9 10 25 10 25 25 11 26 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 2 7 7 13 14 14 34 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 20 20 21 46 46 23 47 47 19 22 22 21 23 23 22 48 48 4 49 50 49 50 50 115.795 101.0057 101.0167 119.7092 117.305 117.013 119.4556 113.5015 120.403 117.5158 118.2823 117.5475 113.3038 120.0582 117.2509 118.3445 117.9131 113.2989 113.2886 110.6007 110.3116 107.8315 106.8116 107.77 113.063 110.3953 110.5748 106.9431 107.7452 107.9107 127.7136 115.2953 116.9867 126.5648 111.8595 121.5756 121.1589 123.7919 115.0492 112.377 110.2447 110.2249 107.6777 107.6534 108.5352 112.9461 110.115 110.1602 107.4794 107.5368 108.4537 108.8743 109.4073 109.4858 109.9578 109.9937 109.1076 112.1018 109.3318 109.0996 110.3157 110.4013 105.3612 112.2253 109.789 109.7557 109.5896 109.76 105.5015 119.7683 119.6312 120.6005 117.6511 121.509 120.8398 120.5947 120.3273 119.0779 125.9272 112.3225 121.7503 112.32 125.9326 121.7474 117.656 120.8253 121.5187 113.3351 108.6636 108.6724 108.678 108.6776 108.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 24 24 21 21 21 24 24 22 22 22 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 25 25 5 5 7 7 25 25 5 5 6 6 26 26 6 6 33 33 10 10 10 14 14 14 10 10 10 13 13 13 1 1 1 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 44 44 45 45 17 17 20 20 17 17 19 19 18 18 46 46 18 18 47 47 3 3 19 19 4 4 21 21 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 15 15 15 21 21 24 24 24 22 22 24 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 2 7 16 40 41 19 22 4 49 50 21 23 3 49 50 10 25 10 25 11 26 11 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 12 33 12 33 12 33 1 2 1 2 1 2 13 14 13 14 34 35 36 34 35 36 37 38 39 37 38 39 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 20 19 20 19 20 21 46 21 46 23 47 23 47 3 22 3 22 22 48 22 48 4 23 4 23 20 48 20 48 -0.0135 179.9835 -179.9973 59.8109 -59.7144 -179.9658 -0.0271 0.0381 -120.8826 120.9644 0.0157 179.9555 -0.0339 120.8787 -120.9573 1.2555 146.6258 -142.9645 2.4058 -142.1545 2.1473 1.1641 145.4659 41.6143 -79.5804 161.2893 -27.4487 -148.6435 92.2263 -172.8937 65.9115 -53.2187 -27.0876 92.663 -147.995 42.0114 161.7619 -78.896 -173.4626 -53.7121 65.63 139.0684 -3.5261 -2.8686 -145.4631 86.4224 -94.3661 156.2301 -24.5585 -60.2958 118.9157 85.6898 -94.3129 155.8423 -24.1605 -59.9211 120.0761 179.9936 0.0138 0.7936 -179.1862 0.0727 -120.05 120.1509 -179.9458 59.9315 -59.8676 -0.0038 -120.1637 120.2612 -179.9847 59.8554 -59.7197 -179.3764 -56.721 58.0231 -59.5253 63.1301 177.8742 60.6548 -176.6898 -61.9457 -177.9885 -55.8518 59.6807 59.9156 -177.9478 -62.4153 -56.1293 66.0074 -178.4601 -89.9982 89.9969 147.7519 -32.253 32.3302 -147.6747 -179.9921 0.0927 0.0129 -179.9023 -179.9967 -0.1189 -0.0016 179.8762 179.9178 -0.0155 -0.1664 179.9002 -0.0073 179.9897 -179.8866 0.1104 0.0079 -179.9348 179.9496 0.0068 -179.9297 0.0733 0.0049 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 14062 LenP2D= 43107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00085 0.00117 0.00154 0.00184 0.00196 0.00336 0.00387 0.00615 0.00720 0.00786 0.01436 0.01674 0.01991 0.02073 0.02082 0.02132 0.02192 0.02214 0.02230 0.02256 0.02263 0.02336 0.02347 0.02402 0.02636 0.02696 0.03010 0.03740 0.04031 0.04269 0.04665 0.04784 0.04875 0.05378 0.05479 0.05644 0.05717 0.05803 0.05971 0.06008 0.06909 0.07022 0.07221 0.07333 0.07795 0.08129 0.09079 0.09216 0.09467 0.10045 0.11199 0.11640 0.11876 0.12040 0.12127 0.12843 0.13724 0.14867 0.15515 0.15858 0.15944 0.15978 0.16002 0.16004 0.16008 0.16015 0.16024 0.16062 0.16075 0.16131 0.16146 0.16226 0.16466 0.16592 0.18511 0.19062 0.21605 0.21732 0.21985 0.22335 0.22684 0.22737 0.23474 0.23938 0.24273 0.24532 0.24766 0.24864 0.25178 0.25353 0.28104 0.28320 0.29306 0.30145 0.30836 0.31932 0.32167 0.32449 0.33121 0.33245 0.33482 0.33895 0.33910 0.33926 0.33948 0.34002 0.34017 0.34044 0.34082 0.34124 0.34145 0.34173 0.34195 0.34221 0.34226 0.34245 0.34262 0.34289 0.34347 0.34511 0.34737 0.34946 0.35136 0.35262 0.35442 0.35469 0.35836 0.36414 0.37634 0.38284 0.38646 0.39497 0.41926 0.43178 0.44315 0.46421 0.48117 0.49418 0.49576 0.50016 0.52957 0.58806 0.91121 RFO step: Lambda=-9.72836641D-09. 1 2 0.00144573 0.00000083 0.00000347 0.00000344 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 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 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 2.65520 2.81683 2.37988 2.68324 2.81065 2.68503 2.80916 2.90486 2.95227 2.88887 2.88656 2.96811 2.80653 2.07178 2.79755 2.06648 2.08568 2.09093 2.08972 2.08318 2.09086 2.09167 2.58371 2.07911 2.87225 2.86910 2.08621 2.09497 2.09507 2.08134 2.09443 2.09430 2.88943 2.09136 2.09065 2.93826 2.09005 2.08960 2.87732 2.09265 2.09471 2.69922 2.67952 2.63586 2.06776 2.68934 2.07096 2.66699 2.63728 2.06527 2.09133 2.08045 2.02144 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0.00037 0.00034 0.00031 0.00031 0.00028 0.00016 0.00012 0.00003 0.00004 0.00008 0.00009 -0.00029 -0.00030 -0.00030 -0.00030 -0.00031 -0.00030 -0.00041 -0.00041 -0.00040 -0.00041 -0.00041 -0.00040 0.00038 0.00044 0.00040 0.00041 0.00047 0.00043 0.00041 0.00048 0.00044 0.00064 0.00059 0.00060 0.00061 0.00056 0.00057 0.00063 0.00058 0.00059 0.00025 0.00017 0.00028 0.00020 0.00028 0.00021 0.00004 0.00003 0.00012 0.00011 0.00008 0.00006 0.00000 -0.00002 0.00032 -0.00015 0.00032 -0.00014 -0.00009 -0.00007 -0.00007 -0.00005 0.00005 -0.00033 0.00044 0.00006 -0.00039 -0.00041 0.00006 0.00005 2.65525 2.81684 2.37987 2.68321 2.81066 2.68500 2.80918 2.90485 2.95219 2.88889 2.88659 2.96819 2.80654 2.07178 2.79756 2.06648 2.08568 2.09092 2.08972 2.08318 2.09085 2.09167 2.58370 2.07911 2.87225 2.86911 2.08621 2.09497 2.09508 2.08134 2.09443 2.09430 2.88944 2.09137 2.09065 2.93825 2.09005 2.08960 2.87735 2.09266 2.09471 2.69920 2.67952 2.63587 2.06776 2.68932 2.07096 2.66699 2.63730 2.06527 2.09127 2.08051 2.02145 1.83330 1.83180 2.09052 2.05530 2.01649 2.08768 1.98229 2.16365 1.97152 2.09668 1.94456 2.02526 2.13909 2.01780 2.06282 2.04121 1.98871 1.96915 1.92547 1.92223 1.88203 1.87795 1.88428 1.95211 1.91528 1.93226 1.89545 1.88517 1.88173 2.21265 2.02414 2.04640 2.13511 1.92705 2.22095 2.10563 2.17743 2.00013 1.95517 1.93734 1.93807 1.88603 1.88499 1.85846 1.98012 1.93024 1.92693 1.88400 1.87918 1.85846 1.86518 1.89630 1.89876 1.95817 1.96028 1.88362 1.94372 1.91068 1.91157 1.91584 1.91487 1.86550 1.96165 1.90270 1.89870 1.91569 1.92007 1.86224 2.09011 2.10443 2.08826 2.05248 2.11691 2.11379 2.13372 2.07754 2.07192 2.22481 1.92542 2.13232 1.92722 2.23382 2.12141 2.03814 2.12515 2.11987 1.87833 1.90180 1.90208 1.90345 1.90260 1.97327 0.00078 3.13098 -3.08592 1.08085 -0.96560 3.04443 -0.13522 0.21704 -1.84468 2.27791 0.13720 -3.04533 -0.21754 1.84312 -2.27806 0.06568 2.67225 -2.46993 0.13664 -2.49747 0.07082 -0.02965 2.53864 0.67106 -1.43511 2.76973 -0.54454 -2.65071 1.55413 -3.05280 1.12421 -0.95412 -0.61983 1.48494 -2.72320 0.61133 2.71611 -1.49203 3.09147 -1.08694 0.98810 2.31628 -0.16389 -0.13782 -2.61800 2.66028 -0.48130 -2.35559 0.78602 0.06847 -3.07310 2.42440 -0.72928 -2.65173 0.47777 -0.15248 2.97702 -3.13161 0.00953 0.00996 -3.13208 0.00068 -2.10940 2.10994 -3.14051 1.03260 -1.03124 0.01759 -2.10217 2.12866 -3.12443 1.03900 -1.01336 -3.12758 -1.00572 1.03438 -1.05087 1.07099 3.11109 1.07469 -3.08664 -1.04654 -3.13761 -1.00963 1.01485 1.02672 -3.12848 -1.10401 -1.01830 1.10968 3.13416 -1.42311 1.68853 2.73949 -0.43206 0.69545 -2.47610 3.10306 -0.04378 -0.00887 3.12749 -3.10773 0.03516 0.00394 -3.13635 3.10608 0.00664 -0.03029 -3.12972 0.00352 -3.13159 -3.13938 0.00870 -0.00128 -3.10502 3.10464 0.00090 -3.10253 0.03259 -0.00595 3.12917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005706 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.556650e-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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 11 15 11 21 24 22 24 6 7 8 9 7 10 25 11 26 27 28 29 30 31 32 12 33 13 14 34 35 36 37 38 39 16 40 41 17 42 43 18 44 45 19 20 21 46 23 47 22 23 48 49 50 1.4051 1.4906 1.2594 1.4199 1.4873 1.4209 1.4865 1.5372 1.5623 1.5287 1.5275 1.5707 1.4852 1.0963 1.4804 1.0935 1.1037 1.1065 1.1058 1.1024 1.1064 1.1069 1.3672 1.1002 1.5199 1.5183 1.104 1.1086 1.1087 1.1014 1.1083 1.1083 1.529 1.1067 1.1063 1.5549 1.106 1.1058 1.5226 1.1074 1.1085 1.4284 1.4179 1.3948 1.0942 1.4231 1.0959 1.4113 1.3956 1.0929 1.1067 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 21 22 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 27 27 28 5 5 5 30 30 31 6 6 12 1 1 2 10 10 13 12 12 12 34 34 35 12 12 12 37 37 38 1 1 1 16 16 40 15 15 15 17 17 42 16 16 16 18 18 44 17 17 19 18 18 21 18 18 23 3 3 19 4 4 21 20 20 22 3 3 3 4 4 49 1 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 15 24 24 8 9 8 9 9 10 25 10 25 25 11 26 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 2 7 7 13 14 14 34 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 20 20 21 46 46 23 47 47 19 22 22 21 23 23 22 48 48 4 49 50 49 50 50 115.82 105.0298 104.9436 119.7781 117.755 115.5373 119.6172 113.5799 123.9661 112.9583 120.1312 111.4155 116.04 122.559 115.6063 118.1949 116.9522 113.9468 112.8245 110.3223 110.1356 107.8323 107.5984 107.9606 111.8465 109.7375 110.7122 108.5986 108.0143 107.815 126.7755 115.9736 117.2509 122.3334 110.4146 127.2483 120.6437 124.757 114.5993 112.0233 111.0012 111.0432 108.0615 108.002 106.4821 113.4516 110.5957 110.4047 107.9452 107.669 106.482 106.869 108.6483 108.7915 112.1932 112.3152 107.9245 111.3638 109.4754 109.5257 109.7679 109.7162 106.886 112.3964 109.0162 108.7858 109.7622 110.0097 106.6994 119.7519 120.5776 119.6485 117.5979 121.2893 121.1121 122.253 119.0358 118.7112 127.4741 110.3153 122.1733 110.4187 127.9907 121.5481 116.7767 121.7607 121.4615 107.6123 108.967 108.982 109.0623 109.0113 113.0623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 24 24 21 21 21 24 24 22 22 22 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 25 25 5 5 7 7 25 25 5 5 6 6 26 26 6 6 33 33 10 10 10 14 14 14 10 10 10 13 13 13 1 1 1 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 44 44 45 45 17 17 20 20 17 17 19 19 18 18 46 46 18 18 47 47 3 3 19 19 4 4 21 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 15 15 15 21 21 24 24 24 22 22 24 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 2 7 16 40 41 19 22 4 49 50 21 23 3 49 50 10 25 10 25 11 26 11 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 12 33 12 33 12 33 1 2 1 2 1 2 13 14 13 14 34 35 36 34 35 36 37 38 39 37 38 39 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 20 19 20 19 20 21 46 21 46 23 47 23 47 3 22 3 22 22 48 22 48 4 23 4 23 20 48 20 0.0416 179.3909 -176.8216 61.9185 -55.3354 174.3735 -7.8306 12.5716 -105.5558 130.6466 7.9484 -174.4204 -12.6012 105.4647 -130.6573 3.7664 153.1077 -141.5105 7.8308 -143.089 4.055 -1.6842 145.4597 38.4725 -82.2028 158.7173 -31.1734 -151.8487 89.0714 -174.8944 64.4303 -54.6496 -35.5645 85.0264 -156.0815 34.9711 155.562 -85.5459 177.0809 -62.3282 56.5639 132.7187 -9.395 -7.8935 -150.0072 152.3935 -27.6025 -134.9917 45.0123 3.899 -176.097 138.8884 -41.8024 -151.9508 27.3585 -8.7457 170.5636 -179.4298 0.544 0.5661 -179.4601 0.0558 -120.8428 120.9077 -179.9205 59.1809 -59.0686 1.0313 -120.4219 121.9865 -178.9935 59.5533 -58.0383 -179.2185 -57.6488 59.2428 -60.2338 61.3359 178.2274 61.5514 -176.8789 -59.9873 -179.8085 -57.8815 58.1121 58.792 -179.281 -63.2874 -58.3807 63.5463 179.5399 -81.5526 96.7358 156.9452 -24.7663 39.8298 -141.8817 177.7898 -2.51 -0.5147 179.1855 -178.0645 2.0114 0.2257 -179.6984 177.9468 0.389 -1.7539 -179.3117 0.2065 -179.4225 -179.8692 0.5018 -0.0759 -177.8854 177.8575 0.0481 -177.7392 1.891 -0.3443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:13,14,8,9,16,17,20,23,15,10,19,24,12,18,6,22,21,7,11,5,2,1,4,3/E:(1,2)(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,19.3,21.1/rA:50OO1OOCCCCCC3C3C3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s17;s18;s18;s3s19;s4s21;s20s22;s3s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312709 0.000000 7.829896 9.675555 0.000000 8.615445 10.554217 2.409866 0.000000 3.248804 3.350237 10.250673 11.307943 0.000000 3.700107 2.890551 11.262575 12.214274 1.500562 0.000000 2.362250 2.367031 10.002778 10.818786 1.495060 1.495411 0.000000 4.208729 4.742345 10.647582 11.630073 1.492528 2.588290 2.547515 0.000000 3.432069 3.545931 9.659970 10.996193 1.491904 2.555653 2.579663 2.495861 0.000000 4.877057 4.068681 12.498896 13.318509 2.565185 1.455361 2.533124 2.977200 3.811119 0.000000 1.365389 1.222759 9.117704 9.955501 2.581749 2.559498 1.485208 3.824682 2.972759 3.772968 0.000000 6.135151 5.224259 13.636542 14.542602 3.445441 2.515909 3.789972 3.580223 4.492740 1.346763 5.019940 0.000000 7.328278 6.460578 14.866363 15.636977 4.782321 3.877210 4.976938 4.649196 5.934644 2.483808 6.247791 1.503419 0.000000 6.708731 5.705076 13.915758 15.043613 3.746880 3.074272 4.499426 3.942873 4.344151 2.514455 5.596045 1.502576 2.535925 0.000000 1.420755 2.728294 7.038117 7.828047 4.536150 4.884174 3.673873 5.578049 4.432075 6.114456 2.360322 7.366398 8.583731 7.870591 0.000000 2.394795 4.224756 5.642816 6.337701 5.466910 6.078948 4.744061 6.244868 5.305954 7.267507 3.662547 8.523294 9.705326 9.041559 1.522247 0.000000 3.767313 5.175704 4.937355 5.596563 6.862760 7.386801 6.124876 7.726202 6.557110 8.615157 4.889100 9.869489 11.074809 10.338489 2.534740 1.533364 0.000000 4.906496 6.573935 3.669061 4.104861 7.912249 8.585264 7.252146 8.591502 7.605005 9.776875 6.150533 11.032708 12.205590 11.520779 3.863159 2.511837 1.492327 0.000000 5.632917 7.357371 2.441161 3.574125 8.352035 9.191868 7.918982 8.955730 7.847863 10.445903 6.889288 11.638353 12.874134 11.989580 4.688301 3.336922 2.499672 1.396895 0.000000 5.622490 7.320429 4.104976 3.669034 8.712325 9.313687 7.906240 9.305204 8.598957 10.389206 6.866855 11.688452 12.755159 12.320215 4.666529 3.341776 2.505786 1.406073 2.434757 0.000000 6.826925 8.663040 1.360918 2.273334 9.484865 10.391053 9.076841 9.956689 9.017185 11.601035 8.128491 12.794178 13.991185 13.173734 5.964750 4.532404 3.749151 2.375685 1.379732 2.752995 0.000000 7.347470 9.230386 2.273450 1.360818 10.147933 10.987936 9.596519 10.565822 9.852557 12.110727 8.671726 13.351905 14.463027 13.863664 6.502705 5.029669 4.245239 2.752989 2.407436 2.375732 1.376155 0.000000 6.847907 8.659925 3.574169 2.441081 9.823998 10.522185 9.091449 10.290653 9.694597 11.573929 8.137496 12.861622 13.904569 13.493982 5.980288 4.572424 3.794542 2.434719 2.828147 1.396933 2.407354 1.379677 0.000000 8.849862 10.777241 1.442276 1.442078 11.340981 12.347756 11.023599 11.652592 10.860674 13.521588 10.177154 14.687945 15.855109 15.053080 8.082998 6.617936 5.902751 4.482500 3.521105 4.482507 2.163721 2.163660 3.520983 0.000000 3.997071 2.604894 11.477957 12.535639 2.221911 1.086018 2.217628 3.494581 2.711432 2.132619 2.725225 2.900785 4.309329 3.117251 4.957211 6.288813 7.456829 8.753206 9.347155 9.562392 10.612280 11.275023 10.825018 12.627939 0.000000 2.684597 3.106918 10.150990 10.750439 2.214476 2.222295 1.086683 2.695512 3.481542 2.713656 2.159502 4.003247 4.935148 4.976648 4.030437 4.911114 6.345828 7.359246 8.108871 7.840326 9.178636 9.560546 8.970106 11.062703 3.107181 0.000000 4.499231 5.035809 11.126526 11.905544 2.172776 2.806365 2.681873 1.095590 3.459840 2.747808 4.096144 3.398841 4.190392 4.128460 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6.972770 6.634000 8.447541 5.258463 4.434117 6.475348 7.126351 6.059274 4.536882 6.127434 4.891111 6.940962 8.913784 9.006481 9.630984 6.750942 8.486312 7.792171 0.000000 2.123270 2.642826 7.756190 8.371891 5.357619 5.070309 4.057532 6.559686 5.595164 6.067507 2.690021 6.713883 7.955900 6.640707 1.106323 2.201468 2.839030 4.252261 5.268467 4.899229 6.531455 6.963729 6.289391 8.784986 4.870572 4.362916 6.684105 7.483266 6.723111 4.969274 6.615460 5.765352 6.572526 8.224788 8.000726 8.850848 5.909469 7.642396 6.659675 1.789517 0.000000 2.638297 4.658983 5.221922 6.295415 6.080731 6.345587 4.841814 6.702262 6.516438 7.214852 3.987380 8.201705 9.231787 8.642952 2.165364 1.106006 2.191819 2.800370 3.076894 3.888207 4.255133 5.036777 4.923525 6.335035 6.638024 4.575315 6.642436 7.790436 6.462120 6.340223 7.619668 6.248482 7.260753 9.129816 9.364493 10.235326 8.096531 9.683843 8.776535 2.544641 3.104574 0.000000 2.652298 4.613559 5.933989 6.342388 6.306435 6.134643 4.830065 7.070589 6.949968 6.792428 3.967038 7.549214 8.485538 7.881338 2.165833 1.105770 2.190978 2.796262 3.713931 3.283094 4.712414 5.014694 4.440553 6.768805 6.348897 4.525934 6.863912 8.132623 7.100471 6.662263 8.025486 6.959378 6.931034 8.482381 8.425555 9.526935 7.425003 8.970935 7.807477 3.104485 2.538274 1.776642 0.000000 4.129756 5.176168 5.893992 6.234283 7.762644 7.583249 6.416641 8.801874 7.989718 8.479963 5.132781 9.111477 10.222613 9.070508 2.766354 2.183107 1.107384 2.164455 3.434051 2.668652 4.561669 4.820067 4.080663 6.809433 7.462248 6.470811 8.830129 9.806266 8.796321 7.406310 9.050647 7.960739 8.856237 10.419681 10.128650 11.184575 8.403955 10.101262 8.936791 3.140366 2.603617 3.098645 2.539091 0.000000 4.119011 5.216492 5.174275 6.184925 7.578829 7.753630 6.423817 8.506685 7.614513 8.820471 5.147378 9.657854 10.848656 9.739048 2.765008 2.180907 1.108472 2.168434 2.730340 3.384830 4.085577 4.841541 4.600650 6.376411 7.709040 6.503244 8.656680 9.522409 8.287254 7.117451 8.691822 7.346068 9.114672 10.951432 10.920879 11.792561 9.002498 10.738972 9.794378 2.587830 3.158452 2.535331 3.096802 1.777768 0.000000 5.431402 7.110134 2.830671 4.496916 8.742779 9.151369 7.639310 9.295964 8.938849 10.087866 6.684063 11.078655 12.113329 11.452876 4.545503 3.368985 2.779724 2.204761 1.094211 3.460759 2.172586 3.449090 3.978313 4.211348 9.372067 7.409806 9.303687 10.368502 8.862303 8.712767 10.027284 8.465622 10.116912 11.996150 12.213431 13.120885 10.841240 12.487372 11.549184 4.470995 5.275778 2.886682 4.006262 3.795812 2.584126 0.000000 5.710602 7.173564 5.276467 4.684293 9.411155 9.084391 7.924593 10.279678 9.916241 9.689237 6.881848 10.212748 11.072037 10.285590 4.690002 3.576986 2.747424 2.172551 3.448838 1.095905 3.871862 3.393984 2.173659 5.681604 9.103362 7.701989 10.074944 11.325288 10.315192 9.443374 10.985231 9.929936 9.925792 11.185685 10.786057 12.105607 9.816682 11.364313 9.961668 5.329580 4.559949 4.256409 3.234837 2.431424 3.683123 4.363511 0.000000 7.770747 9.509068 4.498500 2.846967 11.437610 11.191285 9.949957 12.106424 12.047013 11.671117 9.061886 12.226744 12.922483 12.453931 6.900903 5.540890 4.757597 3.481450 3.977084 2.203882 3.445532 2.175819 1.092891 4.222545 11.346888 9.540376 11.779216 13.187183 12.051430 11.689572 13.133804 11.968549 11.745476 12.903665 12.579542 13.997596 12.087737 13.550887 12.093237 7.500500 6.960613 5.852282 5.136910 4.781685 5.542459 5.071097 2.525086 0.000000 9.037964 11.150464 2.122944 2.123477 12.245649 12.536016 11.035798 12.446213 12.819486 13.080218 10.431744 13.999849 14.663512 14.621564 8.499435 7.006796 6.612491 5.210092 4.222875 5.190866 2.941604 2.940738 4.225444 1.106682 12.983632 10.427958 12.109775 13.538049 12.018844 12.784432 13.893783 12.384575 12.836505 14.333213 14.583945 15.754577 14.265890 15.711663 14.551666 8.799328 9.135057 6.508316 6.949131 7.367225 6.950479 4.698382 6.200805 4.711392 0.000000 9.865111 11.788933 2.118827 2.118515 13.224527 13.529006 12.019424 13.562070 13.635219 14.205807 11.233771 15.114502 15.891588 15.602792 9.087129 7.643860 6.897679 5.468759 4.440132 5.448705 3.118415 3.117856 4.443212 1.100926 13.862342 11.539112 13.336272 14.657815 13.110302 13.490822 14.723723 13.164489 14.067319 15.647920 15.810246 16.973692 15.148711 16.691421 15.522515 9.246943 9.648062 7.255365 7.748595 7.564111 7.056325 4.888867 6.469512 4.903373 1.841558 0.000000 0.4732924 0.0583409 0.0566610 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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 13925 LenP2D= 42192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1076.59743723270 -1076.66726899496 -0.069831762266 -1076.98281026780 -0.315541272833 -1075.83837755080 1.144432716994 -1077.00122748128 -1.162849930473 -1077.12132838910 -0.120100907828 -1077.12291067710 -0.001582287999 -1077.12309249687 -0.000181819762 -1077.12313873769 -0.000046240824 -1077.12297703802 0.000161699669 -1077.12297714461 -0.000000106594 -1077.12297788906 -0.000000744443 -1077.12297820535 -0.000000316288 -1077.12297826740 -0.000000062058 -1077.12297827150 -0.000000004099 -1077.12297827187 -0.000000000367 -1077.12297827189 -0.000000000022 -1077.12297827196 -0.000000000064 -1077.12297827 18 1.073914643113e+03 -6.330342934853e+03 2.270074523663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 983040000 MDV= 67762024 LenX= 67762024 LenY= 67676319 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49128524e-01 -6.96139980e-01 -2.61327500e-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 8 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 -0.005979201 -0.017297616 -0.017542750 0.006079422 0.036501115 0.038864390 0.008853195 -0.017842816 0.010159525 0.021056591 -0.007379317 -0.009291455 0.002754094 -0.024134752 0.004329971 -0.017755166 0.011797638 0.008170860 0.022786995 0.019682177 -0.008427276 -0.001815707 -0.010405533 -0.009853679 0.007482533 -0.005543351 0.011892874 -0.008817940 0.009277243 -0.017591937 -0.025745967 -0.023685278 -0.028308540 -0.005623781 -0.001909870 0.001212791 0.002133400 0.002025483 -0.001258381 0.004853686 0.000153955 0.002180001 0.029466328 0.010845798 0.011548024 -0.005598430 -0.003378444 -0.003872035 -0.007027848 0.004937422 0.004935246 -0.005492396 0.011520268 -0.001799315 -0.002242540 -0.006206756 0.006802808 -0.004777670 0.002705593 0.000091289 -0.038944513 0.016263607 0.013968501 -0.021043719 0.035273453 -0.017231981 0.003133072 0.008160930 -0.011260095 0.056624530 -0.048770814 0.001955461 0.005326843 0.001839514 0.008286119 0.000420767 -0.001645377 -0.006726191 -0.003150211 0.002892763 -0.003446905 -0.005800772 -0.005046139 0.001036923 0.005841838 -0.004751116 -0.000537017 0.000958500 0.005162938 0.003948629 -0.003833612 -0.005404792 0.002441359 0.006956703 -0.004341893 0.000224810 0.000061552 0.004067903 -0.007927520 0.002764553 0.003276114 -0.004187476 -0.008611914 0.002289619 0.001988452 -0.006078178 -0.006389884 -0.002463263 0.005453893 -0.000295941 0.003082840 -0.005385846 -0.007106229 -0.000709019 -0.007813121 0.001356856 0.003949915 -0.001284278 0.002511530 0.007836845 -0.000946942 0.007992983 0.002189994 0.000854608 -0.005737946 0.002370888 0.001433185 0.002404034 -0.005515767 -0.001975219 0.006451231 -0.002002447 -0.002238938 -0.002103936 0.006516886 -0.002508386 -0.002616879 0.005314450 -0.003210989 0.004537384 -0.000818093 0.004294697 0.001747470 -0.004816606 -0.001269975 -0.005867397 -0.004095371 0.005382273 0.002187057 0.004383272 0.056624530 0.012251885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.16564111123 -1077.16572119481 -0.000080083575 -1077.16610361392 -0.000382419112 -1077.16610269472 0.000000919199 -1077.16610428660 -0.000001591875 -1077.16610438328 -0.000000096687 -1077.16610448117 -0.000000097884 -1077.16610448511 -0.000000003944 -1077.16610448535 -0.000000000245 -1077.16610448542 -0.000000000063 -1077.16610449 10 1.071833717070e+03 -6.236458707724e+03 2.224631419595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 983040000 MDV= 67762024 LenX= 67762024 LenY= 67676319 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810488 -18.809915 -18.795797 -18.748622 -10.018683 -10.017586 -9.969711 -9.968294 -9.949143 -9.928875 -9.919543 -9.915769 -9.915256 -9.913375 -9.912994 -9.908152 -9.907813 -9.907028 -9.900953 -9.892761 -9.889958 -9.886847 -9.886435 -9.879358 -1.027545 -0.994644 -0.943898 -0.917668 -0.801129 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57.399367 57.391814 57.394130 57.397574 57.379398 57.379416 57.382748 57.397912 57.396067 57.384713 105.850190 105.844915 105.838658 105.839282 1.071833717070D+03 PT19298.100S 2018-01-12T05:49:22.000+01:00 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 O 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 -0.219849 -0.210139 -0.220648 -0.215366 0.382589 -0.301848 -0.409441 -0.770816 -0.770291 -0.356588 0.171862 0.409832 -0.798171 -0.821274 -0.260425 -0.415030 -0.576190 0.587194 -0.553793 -0.425494 0.187695 0.143414 -0.340184 -0.260265 0.297325 0.274072 0.229987 0.218389 0.218807 0.229082 0.218037 0.220903 0.220515 0.232000 0.218768 0.216627 0.252251 0.219062 0.223690 0.217468 0.222161 0.227713 0.230595 0.212631 0.211376 0.263764 0.243970 0.252244 0.235760 0.236026 0.00000 -10.01759 -9.96971 -9.96829 -9.94914 -9.92888 -9.91954 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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 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.95217 0.90425 0.99601 1.21094 1.20194 0.18540 0.41965 0.41231 1.13252 0.85918 0.97323 0.85999 1.27824 1.05806 1.04430 0.44662 0.35217 0.26617 1.13242 0.85925 0.95410 0.91004 1.06597 1.17490 1.16358 0.26695 0.39361 0.34855 1.13242 0.85925 0.95414 0.90963 1.09848 1.04454 1.26136 0.31661 0.24939 0.43865 1.17435 0.81410 0.73719 0.43205 0.85178 0.83934 0.88209 0.09125 -0.07370 -0.05956 1.17426 0.81407 0.73347 0.58171 0.81923 0.90183 0.92380 0.08899 0.13522 0.09473 1.17421 0.81410 0.72924 0.58651 0.83228 0.90791 0.92569 0.05650 0.15751 0.21189 1.17424 0.81429 0.72620 0.70897 0.92390 0.87886 0.91021 0.22791 0.16871 0.20357 1.17422 0.81429 0.72370 0.71872 0.92092 0.94137 0.85755 0.21497 0.24236 0.14073 1.17440 0.81401 0.75243 0.49413 0.83875 0.89300 0.87313 0.16173 0.10174 0.16005 1.17464 0.81390 0.80522 0.24398 0.81684 0.79329 0.82813 0.04674 0.13442 0.08756 1.17447 0.81405 0.75484 0.38868 0.82308 0.86282 0.85516 0.10219 -0.04932 -0.08487 1.17423 0.81430 0.72522 0.72790 0.91169 0.92574 0.88247 0.21688 0.24928 0.16401 1.17421 0.81430 0.72371 0.72982 0.92101 0.89175 0.91427 0.22561 0.18839 0.21131 1.17443 0.81415 0.74707 0.61810 0.79101 0.89495 0.89281 0.03262 0.16496 0.12711 1.17429 0.81419 0.72662 0.61755 0.84812 0.91817 0.89762 0.05481 0.19154 0.15560 1.17425 0.81419 0.71965 0.70075 0.86008 0.91873 0.89694 0.08919 0.21580 0.17244 1.17441 0.81400 0.75430 0.39754 0.86654 0.87684 0.83126 -0.07224 -0.21126 0.01343 1.17430 0.81406 0.74364 0.56036 0.86885 0.90993 0.86243 0.14809 0.20042 0.23247 1.17438 0.81409 0.74825 0.55843 0.87670 0.90220 0.83475 0.17881 0.17388 0.15982 1.17439 0.81392 0.77201 0.31332 0.85948 0.80050 0.90170 0.01373 0.04642 0.10697 1.17438 0.81396 0.77082 0.32932 0.77659 0.94464 0.84234 0.03007 0.02339 0.13197 1.17433 0.81414 0.74729 0.53487 0.87479 0.89526 0.86192 0.09486 0.13553 0.19852 1.17462 0.81399 0.77699 0.61885 0.91128 0.74266 0.83816 0.12858 0.07316 0.12590 0.51403 0.22766 0.51190 0.22237 0.51339 0.27380 0.50830 0.27084 0.50959 0.26837 0.50656 0.22982 0.50914 0.27890 0.50932 0.28335 0.51675 0.28724 0.51183 0.26050 0.50745 0.27471 0.50746 0.27555 0.51366 0.24948 0.50718 0.27319 0.50709 0.27204 0.51313 0.26742 0.51255 0.26304 0.51239 0.26095 0.51180 0.26038 0.51332 0.27731 0.51247 0.28123 0.51137 0.23159 0.51567 0.24792 0.51124 0.24016 0.51437 0.25446 0.51484 0.24517 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 O 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 -0.274336 -0.270490 -0.269365 -0.264471 0.311116 -0.267309 -0.395828 -0.736866 -0.748835 -0.263382 0.255271 0.358912 -0.791719 -0.794372 -0.257206 -0.398520 -0.562023 0.555185 -0.514555 -0.421315 0.197558 0.162502 -0.331512 -0.204189 0.258315 0.265727 0.212817 0.220864 0.222036 0.263615 0.211955 0.207332 0.196011 0.227663 0.217840 0.216990 0.236862 0.219627 0.220864 0.219455 0.224413 0.226659 0.227818 0.209365 0.206304 0.257046 0.236413 0.248597 0.231167 0.239994 0.00000 -1.66539011e-01 -3.18064261e-01 -6.19157669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4233 -0.8084 -1.5737 1.8192 -131.0584 -136.7159 -145.9445 -3.1078 3.4593 -0.9531 6.8479 1.1904 -8.0382 -3.1078 3.4593 -0.9531 61.2856 40.4478 -10.1498 13.8118 -49.1044 -69.1817 36.5316 -4.6490 -8.7503 25.3302 -19953.6484 -1748.0684 -1699.6377 -1568.8588 328.0076 -750.5630 189.2952 591.1644 232.3183 -3806.3586 -3836.3573 -545.4667 193.5269 117.2209 -307.7777 0 -1077.1661045 9.784E-9 7.478E-6 5.0912172,0.8850003,-5.9762175,-2.310557,2.5719413,-0.7086269 C01 [X(C20H26O4)] -0.166539 -0.3180643 -0.6191577 @ -0.000000171 -0.000005595 -0.000017153 0.000002971 0.000004543 0.000010092 0.000009639 -0.000004308 -0.000016094 0.000007166 -0.000018282 -0.000010810 -0.000010702 0.000012944 -0.000016632 0.000011572 -0.000015064 0.000021156 0.000017686 -0.000013112 0.000012523 0.000005816 -0.000007650 -0.000001709 -0.000002895 -0.000005022 0.000013706 -0.000009516 0.000002187 -0.000018733 -0.000013282 -0.000005362 -0.000009090 0.000000560 -0.000007210 0.000000152 -0.000000749 -0.000000720 0.000005692 0.000005461 0.000004187 0.000003800 0.000013648 0.000000097 0.000010886 0.000003151 -0.000000741 0.000002520 -0.000005547 0.000001219 0.000000259 0.000008951 -0.000008828 0.000006866 -0.000008450 0.000007993 -0.000008199 0.000009006 0.000005619 -0.000008830 -0.000000382 -0.000006516 0.000015939 0.000002624 0.000021081 -0.000005497 -0.000021894 0.000008329 0.000007278 -0.000009539 0.000024092 0.000013899 -0.000007782 0.000003042 -0.000004306 -0.000000587 0.000002080 -0.000003121 -0.000003606 0.000003304 -0.000003394 0.000001234 -0.000002107 -0.000000631 0.000001460 0.000001201 -0.000005771 -0.000001659 -0.000003983 -0.000002073 0.000003585 -0.000006513 -0.000002306 0.000004555 -0.000001041 -0.000005574 0.000000321 0.000000983 -0.000002880 0.000000964 -0.000000033 -0.000000436 -0.000001413 0.000001682 0.000002181 -0.000001487 -0.000000195 0.000000780 -0.000002594 -0.000003525 0.000002814 -0.000002841 -0.000001955 -0.000000121 0.000000361 -0.000001456 0.000003596 -0.000000939 0.000003854 0.000003638 -0.000005065 -0.000001587 -0.000000747 -0.000004964 -0.000001681 -0.000002022 0.000003675 0.000002227 0.000000346 -0.000001673 0.000001434 0.000003033 0.000001132 0.000000002 0.000000367 0.000001129 -0.000000350 -0.000001241 -0.000003312 -0.000000164 0.000006744 0.000003791 0.000002667 0.000002057 -0.000001888 0.000004868 -0.000002548 0.000002477 0.000003366 -0.000000405 304.2115999999998 AuxInfo=1/0/N:13,14,8,9,16,17,20,23,15,10,19,24,12,18,6,22,21,7,11,5,2,1,4,3/E:(1,2)(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,19.3,21.1/rA:50OO1OOCCCCCC3C3C3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s17;s18;s18;s3s19;s4s21;s20s22;s3s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226254 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:13,14,8,9,16,17,20,23,15,10,19,24,12,18,6,22,21,7,11,5,2,1,4,3/E:(1,2)(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,19.3,21.1/rA:50OO1OOCCCCCC3C3C3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s17;s18;s18;s3s19;s4s21;s20s22;s3s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2447.inp" -scrdir="/scratch/" chk=000226254-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226254 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000054 0.081906 0.024451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.692220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.8274373008 292 680 292 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:13,14,8,9,16,17,20,23,15,10,19,24,12,18,6,22,21,7,11,5,2,1,4,3/E:(1,2)(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,19.3,21.1/rA:50OO1OOCCCCCC3C3C3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s17;s18;s18;s3s19;s4s21;s20s22;s3s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335186 0.000000 7.855276 9.764363 0.000000 8.745499 10.696929 2.399992 0.000000 3.739499 3.205982 11.164971 12.272350 0.000000 3.771737 3.060226 11.527831 12.359977 1.537185 0.000000 2.370004 2.456528 10.000843 10.929410 1.562273 1.570657 0.000000 4.683064 4.647452 11.530030 12.712637 1.528726 2.652187 2.614742 0.000000 4.298869 3.131790 11.532884 12.810247 1.527503 2.623574 2.670706 2.557050 0.000000 4.752897 4.401114 12.276365 12.933014 2.668258 1.485153 2.648501 3.128748 3.927694 0.000000 1.405072 1.259377 9.204755 10.131184 2.668637 2.618347 1.480401 3.914101 3.115136 3.836681 0.000000 5.721208 5.164239 13.236445 13.716604 3.911609 2.550751 3.835299 4.428689 4.983863 1.367238 4.796561 0.000000 6.901431 6.614604 14.089647 14.435791 5.141162 3.927291 5.071785 5.318442 6.319067 2.509571 6.131819 1.519932 0.000000 6.093448 5.064016 13.726695 14.144034 4.581048 3.122481 4.465209 5.437945 5.309409 2.557596 5.051478 1.518261 2.556663 0.000000 1.490603 2.741967 7.104484 7.961507 5.022180 5.019247 3.749237 6.069344 5.282896 6.065528 2.453679 6.904272 8.126216 7.044351 0.000000 2.425400 4.237203 5.701607 6.464108 6.134760 6.163994 4.780609 6.957503 6.557665 7.031570 3.730946 7.882913 8.950162 8.161689 1.529022 0.000000 3.827926 5.209116 5.072731 5.735252 7.500524 7.512283 6.194108 8.405779 7.744526 8.437391 4.989799 9.210546 10.311169 9.330660 2.547084 1.554861 0.000000 4.982602 6.634186 3.775208 4.214141 8.676278 8.707530 7.331157 9.429652 9.034652 9.512217 6.269222 10.292305 11.272966 10.516665 3.907108 2.557343 1.522614 0.000000 5.622659 7.386659 2.524213 3.651057 9.138569 9.381788 7.905732 9.732754 9.451512 10.221381 6.940072 11.124318 12.095772 11.470112 4.687138 3.324879 2.552861 1.428366 0.000000 5.796647 7.442159 4.181643 3.766590 9.524638 9.364707 8.081895 10.293171 10.005556 10.020425 7.068660 10.665703 11.537057 10.848053 4.787999 3.466041 2.554500 1.417940 2.460601 0.000000 6.827353 8.702762 1.419912 2.325903 10.320757 10.544594 9.062300 10.816847 10.719719 11.285452 8.186021 12.171115 13.045580 12.577537 5.983375 4.541521 3.814548 2.414900 1.394835 2.775990 0.000000 7.435973 9.324753 2.323667 1.420855 11.034780 11.084393 9.671672 11.569215 11.540624 11.708083 8.805397 12.479157 13.265504 12.845989 6.586885 5.106248 4.331035 2.808960 2.456380 2.400528 1.411312 0.000000 7.017605 8.793906 3.645998 2.531327 10.702260 10.570050 9.257561 11.358849 11.248528 11.143663 8.339251 11.793840 12.568164 12.054709 6.112784 4.701649 3.877457 2.487898 2.884243 1.423137 2.449597 1.395589 0.000000 8.918340 10.912592 1.487334 1.486546 12.274850 12.543084 11.042904 12.599829 12.753303 13.175947 10.302742 14.075380 14.824602 14.592510 8.210317 6.733733 6.110785 4.666686 3.674055 4.645809 2.307298 2.306072 3.675572 0.000000 4.002891 2.658621 11.857934 12.658266 2.208987 1.096340 2.219551 3.548150 2.702679 2.199370 2.690174 2.788055 4.296798 2.779396 5.012354 6.312605 7.521069 8.821506 9.590444 9.463766 10.811302 11.331818 10.740778 12.903662 0.000000 2.441412 3.346319 9.567348 10.431074 2.261239 2.284676 1.093535 2.723715 3.560349 2.834754 2.168310 4.053927 5.045205 4.938716 3.928846 4.639184 6.153375 7.111776 7.620860 7.800732 8.671882 9.238224 8.870911 10.527918 3.130387 0.000000 4.724852 5.083846 11.364128 12.411200 2.205483 2.844247 2.736211 1.103697 3.525033 2.875250 4.161915 4.168605 4.830930 5.393036 6.192525 6.910748 8.425342 9.334150 9.651337 10.095492 10.647421 11.313213 11.086634 12.336754 3.898073 2.434975 0.000000 5.700087 5.371281 12.622277 13.819080 2.176280 3.105543 3.511827 1.106471 2.855417 3.369752 4.799388 4.495560 5.277465 5.478377 7.060401 8.018473 9.448345 10.508524 10.822705 11.368413 11.917501 12.673517 12.449504 13.699502 3.878927 3.725184 1.786162 0.000000 4.772092 4.943777 11.067847 12.419430 2.173423 3.547340 3.112711 1.105833 2.776430 4.180393 4.189699 5.506017 6.394541 6.480762 6.079487 6.870943 8.281357 9.248228 9.396549 10.215281 10.464238 11.320417 11.238478 12.184544 4.369520 3.141058 1.782986 1.789345 0.000000 4.063107 2.379022 11.397117 12.604423 2.191280 2.770268 2.820822 3.517405 1.102374 4.203867 2.779182 5.095872 6.544907 5.129776 4.818073 6.223316 7.279606 8.660325 9.185849 9.604425 10.503126 11.284762 10.909982 12.629898 2.442136 3.861537 4.373330 3.867801 3.785677 0.000000 5.373444 4.063261 12.619090 13.911817 2.167715 3.088394 3.556795 2.829482 1.106435 4.167248 4.142068 5.085194 6.346086 5.364458 6.363362 7.656785 8.835809 10.137671 10.554268 11.098370 11.821538 12.645338 12.346059 13.843220 3.095144 4.404105 3.859379 2.681144 3.141745 1.793723 0.000000 4.377479 3.542467 11.049706 12.496972 2.180448 3.526977 3.152752 2.799969 1.106864 4.810131 3.440323 5.963907 7.251233 6.374157 5.273628 6.444148 7.586552 8.822250 9.082772 9.902258 10.341761 11.268562 11.103865 12.321833 3.715684 3.881141 3.800877 3.203879 2.561750 1.787475 1.788493 0.000000 5.001979 5.071076 12.163502 12.846539 2.890335 2.201680 2.918278 2.809549 4.320073 1.100219 4.291218 2.111253 2.666194 3.527244 6.419853 7.218114 8.701232 9.659045 10.262321 10.174387 11.252101 11.689181 11.210110 13.021715 3.144337 2.734707 2.212945 3.078409 3.822710 4.807626 4.565452 5.041666 0.000000 6.936267 6.940653 13.862728 14.252586 5.107288 4.119201 5.071791 4.985762 6.416362 2.635222 6.283956 2.188007 1.103975 3.516043 8.258770 8.968157 10.401154 11.276044 11.999811 11.566931 12.893090 13.139862 12.528599 14.570466 4.731090 4.848178 4.325724 4.957110 6.009506 6.799972 6.469471 7.244462 2.315906 0.000000 7.139679 6.972082 14.085876 14.247674 5.912233 4.585331 5.591415 6.195435 7.111340 3.246047 6.497538 2.178757 1.108610 2.830468 8.265870 8.997128 10.296082 11.194102 12.096709 11.322940 12.991343 13.093932 12.313540 14.737451 4.866366 5.499248 5.646411 6.268130 7.245629 7.230117 7.234104 8.042966 3.443061 1.790719 0.000000 7.834377 7.325559 15.152129 15.529027 5.729287 4.581640 5.885912 5.858335 6.764022 3.246917 6.954620 2.179329 1.108666 2.830294 9.048849 9.949596 11.296094 12.304988 13.132153 12.588234 14.109060 14.347291 13.642507 15.910333 4.834726 5.961937 5.475717 5.617770 6.953017 7.003152 6.616129 7.737504 3.448970 1.790090 1.776393 0.000000 5.507762 4.170288 13.233534 13.745972 4.129107 2.729378 4.004953 5.232890 4.628385 2.738442 4.361021 2.202089 3.525281 1.101400 6.348212 7.582778 8.681763 9.953645 10.906787 10.365451 12.078145 12.409619 11.634088 14.169950 2.045604 4.678382 5.369329 5.349509 6.196422 4.275544 4.748630 5.694811 3.826937 4.372673 3.843087 3.851386 0.000000 7.101324 5.901813 14.799865 15.247057 5.203617 3.878555 5.345082 5.960485 5.784807 3.277432 5.981270 2.171949 2.826484 1.108323 8.050728 9.217212 10.372891 11.588449 12.534110 11.935991 13.659144 13.944820 13.153267 15.684138 3.491248 5.862156 5.985507 5.802273 7.024858 5.640703 5.633065 6.880593 4.166262 3.837270 3.192975 2.648412 1.787086 0.000000 6.345664 5.479361 13.722972 13.954052 5.420497 3.898258 5.036024 6.304382 6.206058 3.283489 5.463421 2.169478 2.811979 1.108255 7.179729 8.198299 9.292917 10.418821 11.462577 10.608562 12.517891 12.666646 11.783422 14.508142 3.553518 5.405030 6.151496 6.444341 7.328267 5.940954 6.364419 7.241605 4.165333 3.826565 2.632670 3.171505 1.783893 1.775833 0.000000 2.121712 2.730873 7.216011 8.329781 5.106157 5.342283 4.090113 6.177618 5.057228 6.557838 2.735839 7.460964 8.769624 7.547825 1.106700 2.200243 2.826847 4.245253 4.829117 5.317827 6.200247 6.972771 6.634000 8.447541 5.258462 4.434117 6.475348 7.126350 6.059274 4.536882 6.127434 4.891111 6.940961 8.913784 9.006481 9.630984 6.750942 8.486312 7.792170 0.000000 2.123270 2.642826 7.756191 8.371891 5.357618 5.070309 4.057531 6.559686 5.595164 6.067507 2.690020 6.713883 7.955900 6.640707 1.106324 2.201468 2.839031 4.252262 5.268467 4.899229 6.531454 6.963729 6.289391 8.784986 4.870571 4.362915 6.684104 7.483265 6.723110 4.969273 6.615460 5.765352 6.572525 8.224788 8.000726 8.850848 5.909470 7.642396 6.659675 1.789516 0.000000 2.638298 4.658984 5.221922 6.295415 6.080731 6.345588 4.841814 6.702262 6.516439 7.214853 3.987380 8.201705 9.231788 8.642952 2.165364 1.106006 2.191819 2.800370 3.076894 3.888206 4.255132 5.036777 4.923524 6.335035 6.638024 4.575316 6.642436 7.790436 6.462121 6.340223 7.619668 6.248482 7.260754 9.129817 9.364493 10.235327 8.096532 9.683844 8.776536 2.544641 3.104574 0.000000 2.652298 4.613559 5.933989 6.342387 6.306435 6.134643 4.830065 7.070589 6.949968 6.792429 3.967038 7.549214 8.485539 7.881338 2.165833 1.105771 2.190978 2.796263 3.713931 3.283093 4.712413 5.014693 4.440553 6.768805 6.348897 4.525935 6.863912 8.132623 7.100472 6.662264 8.025486 6.959379 6.931034 8.482381 8.425555 9.526935 7.425003 8.970935 7.807477 3.104486 2.538274 1.776643 0.000000 4.129755 5.176167 5.893992 6.234283 7.762643 7.583249 6.416640 8.801874 7.989718 8.479964 5.132780 9.111477 10.222613 9.070507 2.766354 2.183107 1.107383 2.164456 3.434052 2.668652 4.561668 4.820067 4.080664 6.809433 7.462247 6.470810 8.830128 9.806265 8.796321 7.406309 9.050647 7.960738 8.856236 10.419681 10.128650 11.184575 8.403955 10.101262 8.936791 3.140365 2.603617 3.098644 2.539091 0.000000 4.119011 5.216492 5.174275 6.184925 7.578830 7.753631 6.423817 8.506685 7.614514 8.820472 5.147378 9.657855 10.848656 9.739048 2.765008 2.180907 1.108472 2.168434 2.730340 3.384830 4.085576 4.841541 4.600650 6.376410 7.709040 6.503244 8.656680 9.522409 8.287254 7.117451 8.691823 7.346068 9.114672 10.951433 10.920879 11.792562 9.002499 10.738973 9.794379 2.587831 3.158453 2.535330 3.096802 1.777767 0.000000 5.431403 7.110134 2.830671 4.496915 8.742780 9.151369 7.639310 9.295964 8.938850 10.087867 6.684063 11.078655 12.113330 11.452876 4.545503 3.368986 2.779724 2.204761 1.094210 3.460758 2.172585 3.449089 3.978313 4.211348 9.372067 7.409806 9.303687 10.368502 8.862303 8.712768 10.027285 8.465623 10.116912 11.996150 12.213432 13.120885 10.841240 12.487373 11.549184 4.470996 5.275778 2.886682 4.006262 3.795812 2.584126 0.000000 5.710602 7.173564 5.276467 4.684292 9.411156 9.084391 7.924593 10.279678 9.916241 9.689238 6.881848 10.212748 11.072038 10.285590 4.690002 3.576987 2.747425 2.172551 3.448838 1.095906 3.871861 3.393984 2.173658 5.681604 9.103362 7.701989 10.074944 11.325288 10.315192 9.443374 10.985232 9.929936 9.925792 11.185686 10.786057 12.105608 9.816683 11.364314 9.961668 5.329581 4.559950 4.256409 3.234837 2.431425 3.683124 4.363511 0.000000 7.770747 9.509068 4.498500 2.846967 11.437611 11.191286 9.949957 12.106424 12.047014 11.671118 9.061886 12.226743 12.922483 12.453931 6.900903 5.540890 4.757597 3.481450 3.977084 2.203883 3.445532 2.175820 1.092891 4.222545 11.346888 9.540376 11.779216 13.187183 12.051431 11.689572 13.133804 11.968550 11.745476 12.903665 12.579543 13.997596 12.087737 13.550887 12.093237 7.500500 6.960614 5.852282 5.136910 4.781686 5.542459 5.071097 2.525086 0.000000 9.037964 11.150464 2.122944 2.123477 12.245649 12.536016 11.035798 12.446213 12.819486 13.080218 10.431743 13.999849 14.663512 14.621564 8.499434 7.006796 6.612491 5.210092 4.222874 5.190866 2.941604 2.940737 4.225444 1.106683 12.983631 10.427957 12.109774 13.538048 12.018843 12.784431 13.893782 12.384574 12.836504 14.333213 14.583945 15.754577 14.265890 15.711663 14.551665 8.799328 9.135057 6.508316 6.949131 7.367225 6.950478 4.698381 6.200805 4.711392 0.000000 9.865111 11.788933 2.118827 2.118515 13.224527 13.529006 12.019423 13.562070 13.635218 14.205807 11.233770 15.114501 15.891588 15.602792 9.087128 7.643860 6.897678 5.468758 4.440132 5.448704 3.118415 3.117856 4.443212 1.100926 13.862341 11.539111 13.336271 14.657814 13.110302 13.490822 14.723722 13.164489 14.067319 15.647919 15.810246 16.973692 15.148711 16.691421 15.522515 9.246944 9.648062 7.255365 7.748595 7.564111 7.056324 4.888866 6.469512 4.903373 1.841558 0.000000 C20H26O4 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 0 304.2115999999998 AuxInfo=1/0/N:13,14,8,9,16,17,20,23,15,10,19,24,12,18,6,22,21,7,11,5,2,1,4,3/E:(1,2)(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,19.3,21.1/rA:50OO1OOCCCCCC3C3C3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s17;s18;s18;s3s19;s4s21;s20s22;s3s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4732924 0.0583409 0.0566610 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= 19306 NPrTT= 97602 LenC2= 13925 LenP2D= 42192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 267 267 267 268 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1076.68966469774 -1076.71978422435 -0.030119526611 -1076.99796086432 -0.278176639967 -1075.84988521691 1.148075647408 -1077.05030542918 -1.200420212266 -1077.16220626905 -0.111900839880 -1077.16555605189 -0.003349782840 -1077.16583600184 -0.000279949943 -1077.16589801848 -0.000062016647 -1077.16605721122 -0.000159192738 -1077.16605492203 0.000002289188 -1077.16605799175 -0.000003069716 -1077.16605792131 0.000000070445 -1077.16605802856 -0.000000107249 -1077.16605803298 -0.000000004422 -1077.16605803314 -0.000000000168 -1077.16605803313 0.000000000013 -1077.16605803 17 1.071833844068e+03 -6.236459048038e+03 2.224631708636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591577. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.11D+02 8.92D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.25D+02 3.59D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.70D-01 9.11D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 5.35D-04 2.24D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 4.90D-08 2.94D-05. 6 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.46D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.68D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.877 17.821 225.712 -24.387 -11.421 188.920 447.408 28.930 418.002 -75.059 -33.391 338.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4658.200S 2018-01-12T06:11:50.000+01:00 -18.81047 -18.80991 -18.79579 -18.74860 -10.01867 -10.01757 -9.96972 -9.96830 -9.94914 -9.92887 -9.91954 -9.91577 -9.91526 -9.91338 -9.91298 -9.90816 -9.90781 -9.90704 -9.90095 -9.89275 -9.88996 -9.88685 -9.88644 -9.87936 -1.02754 -0.99464 -0.94389 -0.91766 -0.80113 -0.78992 -0.73361 -0.72790 -0.69570 -0.68785 -0.66623 -0.64738 -0.62882 -0.62157 -0.61853 -0.60659 -0.57746 -0.56494 -0.54749 -0.53063 -0.50476 -0.48003 -0.47562 -0.46877 -0.46478 -0.46165 -0.44034 -0.43785 -0.43386 -0.41866 -0.40479 -0.40254 -0.39975 -0.39482 -0.38655 -0.38059 -0.37605 -0.37119 -0.36511 -0.35845 -0.35199 -0.34952 -0.34318 -0.33744 -0.33642 -0.33391 -0.33045 -0.32412 -0.32318 -0.31920 -0.31695 -0.30844 -0.30775 -0.30666 -0.29530 -0.29320 -0.28505 -0.27654 -0.26914 -0.24768 -0.24110 -0.22108 -0.21813 -0.19064 -0.18328 -0.04482 -0.04001 -0.02888 -0.00382 0.02713 0.05121 0.05551 0.06644 0.08262 0.08374 0.08755 0.09679 0.09817 0.10142 0.10410 0.10917 0.11154 0.11837 0.12440 0.12810 0.12907 0.13072 0.13583 0.13862 0.14508 0.14819 0.15307 0.15401 0.15882 0.16363 0.17308 0.17610 0.17770 0.18376 0.18672 0.19101 0.19358 0.19611 0.19806 0.20108 0.20807 0.20996 0.21434 0.21782 0.22096 0.22919 0.23302 0.23575 0.23742 0.24023 0.24191 0.24516 0.25002 0.25135 0.25670 0.26375 0.27450 0.27903 0.28620 0.28971 0.29432 0.29813 0.30187 0.31064 0.31586 0.31922 0.32667 0.33389 0.33691 0.34085 0.34265 0.35176 0.35649 0.36235 0.36796 0.37113 0.37560 0.38067 0.38696 0.39438 0.39952 0.40576 0.40631 0.40781 0.41260 0.41548 0.42369 0.42924 0.43785 0.44192 0.44613 0.45299 0.46401 0.47432 0.47859 0.49176 0.49369 0.50634 0.51249 0.51553 0.52563 0.53601 0.54303 0.55086 0.55877 0.56844 0.57966 0.59792 0.61517 0.62166 0.63097 0.63304 0.64934 0.66713 0.68562 0.71535 0.73296 0.73606 0.75127 0.75785 0.75977 0.77446 0.78459 0.80787 0.82535 0.84114 0.85731 0.86031 0.86238 0.87057 0.87552 0.88494 0.91479 0.93433 0.93726 0.94399 0.94865 0.95953 0.98365 0.98515 1.00784 1.01044 1.01927 1.02876 1.04149 1.04460 1.05386 1.05983 1.07279 1.07855 1.08543 1.08914 1.10550 1.10963 1.12049 1.12262 1.13806 1.14555 1.16056 1.16395 1.17400 1.18237 1.19775 1.20463 1.21401 1.22934 1.27621 1.29352 1.32504 1.33707 1.37174 1.39816 1.42455 1.43725 1.47988 1.68227 1.74014 1.75105 1.77849 22.29731 22.35654 22.44488 22.45626 22.49699 22.53217 22.53859 22.56317 22.60501 22.61375 22.63799 22.64655 22.65240 22.65894 22.67090 22.67486 22.67828 22.69716 22.77319 22.77520 41.51571 41.52932 41.54298 41.57785 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 O 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 -0.274415 -0.270595 -0.269369 -0.264552 0.311131 -0.267110 -0.395984 -0.736900 -0.748782 -0.263304 0.255590 0.358840 -0.791730 -0.794384 -0.257286 -0.398343 -0.562225 0.555114 -0.514330 -0.421326 0.197258 0.162688 -0.331459 -0.204055 0.258257 0.265679 0.212778 0.220855 0.222036 0.263612 0.211957 0.207348 0.195954 0.227663 0.217856 0.216997 0.236851 0.219647 0.220897 0.219462 0.224399 0.226633 0.227791 0.209391 0.206369 0.257034 0.236379 0.248577 0.231112 0.239994 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 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.274415 -0.270595 -0.269369 -0.264552 0.311131 -0.008853 -0.130305 -0.081230 -0.065865 -0.067350 0.255590 0.358840 -0.129214 -0.116989 0.186574 0.056081 -0.146464 0.555114 -0.257296 -0.184948 0.197258 0.162688 -0.082882 0.267051 0.00000 1.55519744e-01 2.04606244e-01 6.67951314e-01 3.06876958e+02 1.78214413e+01 2.25712484e+02 -2.43871147e+01 -1.14212021e+01 1.88920345e+02 -13.7954 -1.7489 -0.0009 -0.0006 0.0008 2.9660 7.9374 9.0975 16.7553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1801 9.0319 16.7511 22.9018 33.3741 61.3351 71.4139 77.0910 85.1925 93.2904 105.7893 113.5241 136.5277 145.3795 160.6902 172.6141 175.5441 188.7779 211.2476 229.7552 236.4954 260.3701 279.6352 283.4658 313.0268 325.3860 334.0971 365.7608 387.0228 412.2004 416.3346 426.6071 441.5282 465.4841 499.3484 509.7891 519.2145 592.0215 623.2411 626.5014 676.8508 708.4228 718.0283 729.8749 749.1720 760.6947 777.5085 809.2606 814.1521 822.6419 838.3352 852.5291 860.1447 873.8664 884.0983 885.4274 915.2684 930.7238 948.8750 953.1935 968.6399 974.8145 983.3095 991.2058 1012.3660 1030.3729 1038.7831 1054.1645 1056.4441 1066.3160 1070.9574 1072.7909 1081.1704 1084.7949 1118.6084 1126.8273 1127.8019 1131.2194 1163.6394 1166.6043 1183.2950 1196.9049 1243.7673 1247.8547 1252.9642 1262.6152 1271.1189 1282.8778 1289.9390 1324.0186 1333.6353 1360.7823 1363.5472 1377.6571 1386.2116 1389.7526 1398.8241 1399.3462 1401.2995 1420.6739 1440.0872 1454.3103 1462.1989 1466.3656 1469.7488 1470.0499 1471.8866 1474.3907 1475.5829 1477.0078 1483.2127 1485.4309 1489.9266 1490.4709 1611.6342 1614.9939 1630.6540 1685.7344 2956.1024 2964.8912 2973.8901 2976.2092 2977.4469 2992.1056 2996.7723 3006.0010 3026.4876 3027.2255 3031.7883 3047.0373 3057.7218 3065.9303 3076.8499 3077.9120 3079.7596 3090.4288 3096.7459 3097.6079 3104.5471 3120.0850 3136.1224 3150.9511 3160.0330 3179.7400 4.2447 5.1031 3.1024 5.0457 4.0603 4.2630 3.5918 3.6839 2.9640 1.8191 1.4425 1.8709 2.4309 4.3549 2.2577 1.4710 1.4303 1.9884 3.8890 2.1618 2.1996 3.5951 2.8952 3.0369 6.5445 3.4086 2.9113 2.7263 3.5922 3.5812 2.4785 3.4360 3.0402 3.0185 3.1682 3.2187 4.7288 5.4199 4.5983 4.5028 9.1999 6.0369 4.4246 5.2918 4.8906 1.1136 5.4546 3.4365 1.4879 3.3093 6.8457 1.3541 1.6312 1.5394 4.9789 3.2129 3.6411 1.3610 1.4119 1.4561 1.7417 5.2176 1.8338 1.2526 1.6845 3.5170 1.7796 2.3622 1.9338 1.7607 1.5269 1.4017 1.6616 3.0686 2.0742 1.1041 1.9387 1.3220 1.2188 2.5696 1.6767 2.1152 2.4513 3.0742 1.3217 1.4117 1.2911 1.1852 1.8114 1.6481 1.4547 1.6013 1.2674 1.6203 1.2357 1.2862 1.2605 3.7247 1.2499 2.2117 4.6262 1.0496 1.0536 1.0521 1.1205 1.0751 1.0466 1.5178 1.0989 1.2514 1.1457 1.3804 1.0626 1.0964 7.8471 9.7702 8.2916 6.3611 1.0373 1.0391 1.0367 1.0598 1.0364 1.0577 1.0608 1.0590 1.0968 1.1006 1.0963 1.1054 1.0989 1.0988 1.0980 1.1065 1.0978 1.0894 1.0984 1.0961 1.1104 1.0875 1.0899 1.0890 1.0929 1.0955 0.0001 0.0002 0.0005 0.0016 0.0027 0.0094 0.0108 0.0129 0.0127 0.0093 0.0095 0.0142 0.0267 0.0542 0.0343 0.0258 0.0260 0.0418 0.1023 0.0672 0.0725 0.1436 0.1334 0.1438 0.3778 0.2126 0.1915 0.2149 0.3170 0.3585 0.2531 0.3684 0.3492 0.3853 0.4654 0.4928 0.7511 1.1192 1.0523 1.0413 2.4833 1.7851 1.3440 1.6609 1.6172 0.3797 1.9428 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6.1229 3.0942 13.8254 33.0749 34.0558 3.2059 29.9029 3.3328 22.5845 21.0014 21.3400 28.2328 2.7197 1.0908 3.1825 3.1723 3.5832 147.7056 64.1197 2.0209 15.8604 2.2551 33.2523 33.6610 27.2245 1.4329 8.9018 15.2138 7.5326 103.4886 417.3326 0.2461 63.0674 5.3516 2.9517 72.6272 55.2022 65.4168 49.9758 147.1035 10.5843 12.9386 2.3450 0.6876 52.9658 22.4836 4.0253 75.4161 0.6374 24.8846 15.7040 37.8570 14.4565 9.4816 17.1455 73.5039 46.1275 1.4711 16.2020 6.5587 20.2533 2.1197 27.2119 57.0232 3.3789 44.3285 16.6153 40.0104 8.6398 17.2054 7.6042 161.2746 1.1501 5.9712 48.5415 61.7449 27.4116 27.9021 52.4730 16.5648 125.2123 35.4572 12.9865 10.0446 40.2514 0.7482 16.8539 46.7597 19.0139 49.6054 33.7269 31.0653 7.5641 28.8950 33.8149 11.8697 11.9970 4.6813 4.1596 4.9303 8 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 0.00 -0.12 0.02 0.01 -0.01 -0.01 -0.01 0.09 0.06 0.02 0.10 -0.04 0.07 -0.02 -0.07 0.00 0.01 -0.01 0.02 -0.07 -0.01 0.11 -0.07 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