Gaussian 09 GINC-KIMIK2101 CBGUSER 000152786 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.69319999999976 0 1 AuxInfo=1/0/N:26,9,10,12,22,19,21,25,13,7,8,11,20,23,15,18,17,24,14,16,1,4,5,6,3,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:49ClONNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s11;s4s12;s4;s14;s6s14;s5s15;s5s16;s15;s17;s18;s19;s1s20s22;s2s6;s21s24;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s19;s20;s21;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8324.inp" -scrdir="/scratch/" chk=000152786.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 000152786 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 24 25 26 26 26 23 24 26 7 8 11 13 14 41 17 18 16 24 9 27 28 10 29 30 10 31 32 33 34 12 35 36 13 37 38 39 40 15 16 17 19 18 20 21 22 42 23 43 25 44 23 45 25 46 47 48 49 1.7208 1.3692 1.4233 1.4626 1.4627 1.4553 1.4238 1.4224 1.0118 1.3447 1.348 1.3481 1.3494 1.5216 1.0977 1.0946 1.5215 1.0941 1.0977 1.5257 1.0947 1.0963 1.0964 1.0946 1.5299 1.0978 1.0963 1.5271 1.0981 1.0959 1.0966 1.0936 1.4004 1.3871 1.4025 1.4061 1.4008 1.3927 1.3898 1.3917 1.0856 1.3968 1.0895 1.3891 1.0882 1.3891 1.0866 1.3772 1.084 1.0943 1.0944 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 7 7 8 13 13 14 17 16 3 3 3 9 9 27 3 3 3 10 10 29 7 7 7 10 10 31 8 8 8 9 9 33 3 3 3 12 12 35 11 11 11 13 13 37 4 4 4 12 12 39 4 4 15 14 14 17 6 6 14 5 5 15 5 5 16 15 15 22 17 17 23 18 18 25 19 19 23 1 1 20 2 2 6 21 21 24 2 2 2 47 47 48 2 3 3 3 4 4 4 5 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 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 24 24 24 25 25 25 26 26 26 26 26 26 26 8 11 11 14 41 41 18 24 9 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 15 16 16 17 19 19 14 18 18 15 20 20 16 21 21 22 42 42 23 43 43 25 44 44 23 45 45 20 22 22 6 25 25 24 46 46 47 48 49 48 49 49 116.776 105.0428 112.4493 112.4444 122.4895 118.9274 118.4935 119.8073 117.974 102.9699 111.7513 112.1869 109.698 111.597 108.5733 102.9284 113.163 111.964 110.0035 109.7539 108.8824 105.1694 111.5052 110.8182 111.7317 109.7604 107.8718 105.1482 110.8676 111.518 109.7272 111.7321 107.8638 110.2327 111.4493 108.5425 109.861 109.5864 107.0951 112.4763 109.5234 111.1685 109.383 107.0164 107.1008 110.9937 112.1805 110.3768 105.6049 106.0966 111.326 120.1432 118.3209 121.5359 117.6617 121.9421 120.3962 120.434 122.9661 116.5998 121.483 120.3408 118.1762 122.9123 120.2041 116.8835 120.393 122.7611 116.842 121.5966 118.9508 119.4526 121.2023 119.9365 118.8612 119.5008 119.4505 121.0485 120.0189 120.044 119.9371 117.0855 119.3474 123.5671 117.4069 120.8151 121.778 110.9533 107.6644 111.1678 107.5619 111.7238 107.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 26 26 24 24 24 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 14 14 14 41 41 41 13 13 41 41 18 18 17 17 24 24 16 16 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 4 4 16 16 4 4 15 15 14 14 19 19 14 14 17 17 6 6 14 14 5 5 15 15 5 5 16 16 15 15 42 42 17 17 43 43 18 18 44 44 19 19 45 45 2 2 6 6 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 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 24 24 24 24 24 24 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 18 18 16 16 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 6 25 47 48 49 9 27 28 9 27 28 10 29 30 10 29 30 12 35 36 12 35 36 12 39 40 12 39 40 15 16 15 16 15 20 16 21 14 18 2 25 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 13 37 38 13 37 38 13 37 38 4 39 40 4 39 40 4 39 40 17 19 17 19 6 18 6 18 5 20 5 20 22 42 22 42 5 21 5 21 23 43 23 43 25 44 25 44 23 45 23 45 1 22 1 22 24 46 24 46 1 20 1 20 21 46 21 46 0.0015 179.9945 -63.0475 179.4985 61.9332 42.1288 -75.5358 162.2509 164.7302 47.0657 -75.1477 -42.26 -160.9426 75.5466 -164.8646 76.4528 -47.0581 178.3184 -59.4167 58.2877 -63.354 58.9109 176.6153 -160.429 -42.5502 82.2271 23.0668 140.9456 -94.2771 160.005 -19.9807 -23.4764 156.538 0.0158 179.9983 -0.0093 179.9917 -179.993 0.005 179.9801 -0.0126 -24.8802 -146.156 93.6648 94.2223 -27.0535 -147.2328 -145.4075 93.3168 -26.8625 25.2196 -93.2991 146.4898 146.0871 27.5684 -92.6427 -94.133 147.3484 27.1372 -0.2098 119.0729 -121.3398 120.9178 -119.7995 -0.2122 -119.4632 -0.1805 119.4068 -179.2466 -57.3916 60.7645 57.5569 179.4119 -62.432 -59.8481 62.007 -179.8369 59.8991 -61.9053 179.8266 -62.0357 176.1599 57.8918 -177.7361 60.4595 -57.8086 -179.9779 0.0161 0.0073 -179.9987 -0.0177 179.9843 179.9969 -0.0011 -0.0147 -179.9976 179.9912 0.0083 179.9999 -0.7435 -0.0063 179.2503 -179.9961 0.003 0.0019 -179.999 -179.9882 0.0094 -0.0051 179.9924 179.9952 -0.0016 -0.0039 179.9993 0.0009 179.8399 -179.2985 0.5406 179.9927 -0.0002 -0.0049 -179.9977 -0.003 -179.9943 179.9939 0.0026 -179.9905 0.0023 0.1731 -179.8341 -179.9809 0.0103 0.0117 -179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107567 LenC2= 17354 LenP2D= 53153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.97D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00210 0.00334 0.00535 0.00744 0.00950 0.00978 0.01387 0.01472 0.01961 0.02033 0.02082 0.02083 0.02113 0.02132 0.02151 0.02157 0.02170 0.02183 0.02191 0.02207 0.02208 0.02216 0.02228 0.02246 0.02295 0.02315 0.02329 0.02365 0.02594 0.02730 0.03516 0.03633 0.04291 0.04581 0.04818 0.05037 0.05171 0.05183 0.05542 0.05618 0.05652 0.06035 0.06092 0.06251 0.07111 0.07147 0.08285 0.08356 0.08439 0.08893 0.09282 0.09519 0.09656 0.10194 0.10737 0.11490 0.12302 0.12689 0.12931 0.14562 0.15230 0.15942 0.15997 0.16000 0.16001 0.16005 0.16015 0.16032 0.16098 0.20137 0.20688 0.21566 0.22005 0.22435 0.22541 0.22577 0.23066 0.23540 0.24088 0.24554 0.24788 0.24976 0.25002 0.25004 0.25066 0.25324 0.26122 0.28269 0.28488 0.29261 0.29924 0.30744 0.32049 0.33684 0.33888 0.33943 0.33957 0.34071 0.34084 0.34092 0.34123 0.34182 0.34276 0.34284 0.34291 0.34297 0.34301 0.34337 0.34367 0.34372 0.34602 0.34874 0.35012 0.35053 0.35209 0.35367 0.35510 0.36592 0.38119 0.39655 0.40832 0.41524 0.41956 0.42185 0.44140 0.45047 0.45133 0.45452 0.45803 0.46247 0.46454 0.46784 0.47998 0.48476 0.51553 0.53271 0.53858 0.54747 0.55063 0.69916 RFO step: Lambda=-4.81270763D-08. 1 2 3 0.00124210 0.00000143 0.00000000 0.00000114 0.00000016 0.00000016 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 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1.87903 1.96209 1.95168 1.88016 1.89948 1.90995 1.85718 1.97494 1.89714 1.91989 1.92687 1.88412 1.85730 1.90953 1.91013 1.92134 1.93732 1.92827 1.85674 2.07512 2.16434 2.04371 2.07551 2.14802 2.05963 2.10195 2.11357 2.06758 2.16414 2.03702 2.08201 2.18263 2.05360 2.04693 2.12974 2.11785 2.03549 2.09201 2.04963 2.14154 2.10689 2.04317 2.13313 2.07132 2.11375 2.09810 2.09181 2.05992 2.13145 2.10229 2.00626 2.17463 2.05124 2.14810 2.08384 1.93206 1.82608 1.93104 1.93674 1.90290 1.93451 0.00152 3.14112 -1.03606 -3.12348 1.07547 0.73227 -1.33540 2.85673 2.95258 0.88491 -1.20615 -0.72426 -2.84212 1.34482 -2.92947 1.23586 -0.86039 3.01709 -1.12325 0.91146 -1.14702 0.99583 3.03054 -2.95258 -0.82637 1.20845 0.26790 2.39411 -1.85425 3.08994 -0.05711 -0.13197 3.00416 -0.00408 3.14138 -0.01020 3.14038 -3.13666 -0.00906 3.13905 -0.00035 -0.44262 -2.56617 1.62873 1.64046 -0.48309 -2.57138 -2.53522 1.62442 -0.46387 0.42505 -1.64903 2.54895 2.52478 0.45070 -1.63451 -1.65438 2.55472 0.46951 0.01065 2.08607 -2.09969 2.12208 -2.08569 0.01174 -2.06312 0.01230 2.10973 -2.95480 -0.80759 1.21958 1.15644 -2.97954 -0.95237 -0.86641 1.28080 -2.97522 1.22313 -0.88665 -2.94210 -0.90754 -3.01732 1.21042 -2.93110 1.24231 -0.81314 3.11468 -0.03210 -0.02183 3.11457 0.00087 -3.12709 3.13710 0.00913 0.02041 -3.12515 -3.11626 0.02136 3.12786 -0.03025 -0.01888 3.10620 -3.12034 0.01229 0.00752 3.14016 3.12892 -0.00990 -0.00899 3.13538 3.12696 -0.01274 -0.00636 3.13712 0.00351 3.13776 -3.12230 0.01195 3.14069 -0.00699 -0.00383 3.13167 -0.00228 -3.14041 3.13732 -0.00081 -3.13764 0.00993 0.01122 -3.12439 -3.13341 0.00485 0.00611 -3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.006830 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.175204e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 24 25 26 26 26 23 24 26 7 8 11 13 14 41 17 18 16 24 9 27 28 10 29 30 10 31 32 33 34 12 35 36 13 37 38 39 40 15 16 17 19 18 20 21 22 42 23 43 25 44 23 45 25 46 47 48 49 1.8251 1.3934 1.4734 1.4878 1.4874 1.4743 1.4793 1.3776 1.0206 1.3733 1.3667 1.3952 1.3302 1.5497 1.1209 1.1048 1.5515 1.1039 1.1218 1.5676 1.1038 1.1032 1.1032 1.1038 1.5447 1.1236 1.108 1.542 1.1099 1.1061 1.1022 1.1065 1.4541 1.4404 1.4548 1.4356 1.4538 1.4392 1.4453 1.3954 1.0967 1.3852 1.0925 1.3833 1.0938 1.4266 1.0933 1.4406 1.0926 1.104 1.0998 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 7 7 8 13 13 14 17 16 3 3 3 9 9 27 3 3 3 10 10 29 7 7 7 10 10 31 8 8 8 9 9 33 3 3 3 12 12 35 11 11 11 13 13 37 4 4 4 12 12 39 4 4 15 14 14 17 6 6 14 5 5 15 5 5 16 15 15 22 17 17 23 18 18 25 19 19 23 1 1 20 2 2 6 21 21 24 2 2 2 47 47 48 2 3 3 3 4 4 4 5 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 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 24 24 24 25 25 25 26 26 26 26 26 26 26 8 11 11 14 41 41 18 24 9 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 15 16 16 17 19 19 14 18 18 15 20 20 16 21 21 22 42 42 23 43 43 25 44 44 23 45 45 20 22 22 6 25 25 24 46 46 47 48 49 48 49 49 116.5569 104.6961 114.0845 115.5014 130.2478 113.6947 115.912 116.4574 118.7792 103.8004 111.3997 110.5324 110.1134 113.2435 107.7839 103.7601 111.133 111.1661 112.6719 110.2998 107.8335 104.6216 111.3513 110.4922 112.4069 110.2841 107.7065 104.8168 110.438 111.2154 110.3349 112.3969 107.6634 112.4201 111.8264 107.7186 108.8359 109.4367 106.4029 113.1591 108.7016 109.9992 110.3992 107.9473 106.4187 109.4068 109.4443 110.0839 111.009 110.476 106.3804 118.895 124.0089 117.0954 118.92 123.0718 118.0076 120.4358 121.0975 118.4621 123.9952 116.7128 119.2917 125.0558 117.6632 117.2791 122.0261 121.338 116.6294 119.8617 117.4321 122.706 120.7178 117.0621 122.22 118.675 121.1136 120.21 119.8523 118.0218 122.125 120.453 114.9498 124.5971 117.5257 123.0808 119.3932 110.7036 104.6265 110.6361 110.9741 109.0262 110.8337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 26 26 24 24 24 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 14 14 14 41 41 41 13 13 41 41 18 18 17 17 24 24 16 16 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 4 4 16 16 4 4 15 15 14 14 19 19 14 14 17 17 6 6 14 14 5 5 15 15 5 5 16 16 15 15 42 42 17 17 43 43 18 18 44 44 19 19 45 45 2 2 6 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 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 24 24 24 24 24 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 18 18 16 16 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 6 25 47 48 49 9 27 28 9 27 28 10 29 30 10 29 30 12 35 36 12 35 36 12 39 40 12 39 40 15 16 15 16 15 20 16 21 14 18 2 25 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 13 37 38 13 37 38 13 37 38 4 39 40 4 39 40 4 39 40 17 19 17 19 6 18 6 18 5 20 5 20 22 42 22 42 5 21 5 21 23 43 23 43 25 44 25 44 23 45 23 45 1 22 1 22 24 46 24 46 1 20 1 20 21 46 21 0.03 179.9091 -59.1311 -178.742 61.8484 41.9434 -76.519 163.6745 169.1559 50.6935 -69.113 -41.5344 -162.8742 77.0101 -167.8711 70.789 -49.3267 172.8766 -64.3396 52.2314 -65.7174 57.0664 173.6374 -169.231 -47.3964 69.1877 15.4021 137.2367 -106.1792 177.1201 -3.1782 -7.5968 172.1049 -0.2355 179.9883 -0.6019 179.9109 -179.7288 -0.5167 179.8455 -0.0213 -25.3024 -146.9675 93.3818 94.043 -27.6221 -147.2728 -145.2075 93.1274 -26.5233 24.4263 -94.4018 146.1257 144.729 25.9009 -93.5716 -94.7137 146.4583 26.9857 0.5301 119.4277 -120.3922 121.4985 -119.6039 0.5762 -118.295 0.6026 120.7827 -169.2967 -46.2692 69.8834 66.2525 -170.7199 -54.5673 -49.6459 73.3817 -170.4657 70.0519 -50.8368 -168.6036 -52.0314 -172.92 69.3131 -167.9724 71.139 -46.6279 178.4392 -1.8575 -1.283 178.4203 0.0645 -179.1681 179.7711 0.5385 1.1959 -179.0333 -178.5225 1.2483 179.1923 -1.7717 -1.1019 177.9341 -178.7857 0.7033 0.4416 179.9306 179.2614 -0.5768 -0.5258 179.6359 179.1617 -0.7284 -0.366 179.7439 0.2035 179.7769 -178.8754 0.698 179.9458 -0.4087 -0.2248 179.4206 -0.1279 -179.9254 179.7564 -0.0411 -179.7667 0.5816 0.6559 -178.9958 -179.5252 0.2801 0.3482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.69319999999976 AuxInfo=1/0/N:26,9,10,12,22,19,21,25,13,7,8,11,20,23,15,18,17,24,14,16,1,4,5,6,3,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:49ClONNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s11;s4s12;s4;s14;s6s14;s5s15;s5s16;s15;s17;s18;s19;s1s20s22;s2s6;s21s24;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s19;s20;s21;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.232881 0.000000 9.484645 7.625430 0.000000 6.759661 4.880870 4.286329 0.000000 5.076389 5.460280 8.129940 4.178801 0.000000 8.044748 2.319020 6.249615 2.746224 3.652148 0.000000 9.465852 8.757064 1.462603 5.218321 8.708386 7.276806 0.000000 10.815617 7.621150 1.462656 5.179339 9.005862 6.656742 2.321429 0.000000 10.911937 9.777890 2.335255 6.543548 10.182712 8.502062 1.521590 2.419888 0.000000 11.706808 9.131538 2.334561 6.522477 10.351325 8.161268 2.420292 1.521511 1.525667 0.000000 8.463214 6.433074 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8.894856 2.735437 4.081433 1.104045 8.003999 8.445857 6.661830 6.807081 9.920770 9.814418 9.017488 9.089694 5.424546 6.032866 5.239308 4.330646 3.139064 2.778102 5.337449 7.044818 8.778645 6.077158 9.266159 4.533297 0.000000 12.064259 2.049106 7.986482 5.952709 7.401408 3.802600 9.034690 8.018174 10.137517 9.550160 6.750700 5.921198 4.938130 6.088968 7.493206 5.196734 8.003289 6.041764 8.593065 9.439604 5.677636 9.907068 10.261605 3.312708 4.438471 1.099808 8.756065 9.485816 7.711376 7.524032 10.728973 10.889927 10.076410 9.857473 6.251886 7.179827 6.742982 5.554131 4.295025 4.444313 6.883102 8.558649 9.937603 6.606341 10.760312 4.515664 1.815972 0.000000 10.760715 2.130182 6.440739 4.504572 6.391984 2.728966 7.391266 6.656147 8.594014 8.182872 5.124976 4.503070 3.500674 4.735969 6.151668 4.041350 6.807040 5.094474 7.164106 8.235581 5.071107 8.497126 8.947857 2.753950 4.093979 1.104442 7.086125 7.779341 6.512740 6.183068 9.172207 9.340395 8.781483 8.566107 4.580446 5.472395 5.437195 4.321642 2.653856 3.346134 5.431932 7.073253 8.833830 6.098915 9.308101 4.534197 1.798257 1.814768 0.000000 0.1703595 0.1089049 0.0682510 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= 293 294 294 294 294 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107567 LenC2= 17054 LenP2D= 51813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1528.23021730310 -1528.38268871019 -0.152471407092 -1528.48901273523 -0.106324025038 -1526.00906219776 2.479950537471 -1528.29239881273 -2.283336614973 -1528.61048188103 -0.318083068305 -1528.64025650263 -0.029774621592 -1528.65179584657 -0.011539343948 -1528.65387898424 -0.002083137671 -1528.65392190915 -0.000042924908 -1528.65393578429 -0.000013875135 -1528.65425587161 -0.000320087322 -1528.65425463424 0.000001237369 -1528.65425626427 -0.000001630033 -1528.65425653880 -0.000000274531 -1528.65425672137 -0.000000182570 -1528.65425672537 -0.000000003994 -1528.65425672597 -0.000000000602 -1528.65425672603 -0.000000000059 -1528.65425672599 0.000000000037 -1528.65425673 20 1.524367845383e+03 -8.339440004120e+03 2.907104521899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 2818572288 MDV= 1595330217 LenX= 1595330217 LenY= 1595231180 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95733909e+00 6.46577449e-01 -2.14611816e-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 17 8 7 7 7 7 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 0.022170610 -0.038818656 0.004301609 0.019821863 0.020951985 0.009756616 0.010568074 -0.000379021 -0.004769630 0.047622354 -0.013916690 0.014251251 0.037278737 0.003132046 0.013374685 0.006739094 0.040939682 0.001125954 -0.005097486 -0.008915860 -0.004113377 -0.011717465 0.003136022 -0.008784513 -0.011388561 -0.015382990 0.003980920 -0.015887333 0.007559723 -0.001866566 0.000746965 0.001672558 -0.017634777 0.004505131 -0.007376703 -0.000869886 -0.037542210 0.010931024 -0.007616652 -0.070415244 -0.006796591 -0.028902837 -0.022545444 -0.003737446 -0.011754386 -0.003985544 0.002191166 0.003588746 0.005059085 0.010618600 0.002054525 0.012239780 -0.023135412 0.003867049 -0.001228474 -0.019018117 -0.001992650 0.023357798 -0.032967491 0.005458057 0.023440256 0.035332699 0.011301181 -0.029156373 -0.002777525 -0.011282358 0.008345666 0.042819117 0.006876786 -0.044730175 -0.021023577 -0.019529450 0.039059865 -0.000357917 0.014069532 -0.021192025 0.007343118 -0.007570087 0.005670040 0.001504152 0.013230338 0.005795978 -0.004292155 -0.001701019 0.004724601 0.004399622 -0.003412815 0.005198371 0.007409475 0.011948277 -0.002783463 -0.003807042 0.004644718 -0.001191305 -0.004395573 -0.001907155 -0.002285102 0.002279553 -0.003628207 -0.004443422 0.004230734 0.002607799 0.003343686 0.005055927 0.014557853 0.004212659 -0.005544729 -0.000011977 -0.004576506 -0.003281976 -0.006070477 -0.003730337 0.003765402 0.001011965 0.007629648 0.003273297 -0.000120437 0.002538040 0.009514599 0.003318789 -0.003117580 -0.005174876 -0.001720894 -0.006027419 0.001505102 -0.000793816 0.002865331 0.002422265 0.001172779 0.003510672 -0.003942127 0.001062955 -0.001200829 -0.005543034 -0.000742668 0.000926273 0.006001801 0.001098792 -0.002225333 -0.007065271 -0.004122677 0.002866514 0.007448500 0.001819645 -0.003769461 -0.007787389 0.000438492 0.070415244 0.015004864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1528.70603403147 -1528.70605305689 -0.000019025417 -1528.70605295770 0.000000099194 -1528.70605309482 -0.000000137119 -1528.70605315144 -0.000000056630 -1528.70605315947 -0.000000008024 -1528.70605316017 -0.000000000696 -1528.70605316023 -0.000000000067 -1528.70605316021 0.000000000018 -1528.70605316 9 1.522153869013e+03 -8.204541719708e+03 2.840992093363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 2818572288 MDV= 1595330217 LenX= 1595330217 LenY= 1595231180 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= 49455 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -100.699827 -18.800693 -14.036861 -14.002201 -13.991973 -13.983769 -9.996474 -9.973758 -9.967542 -9.951594 -9.950202 -9.947017 -9.944899 -9.940403 -9.929535 -9.927689 -9.927211 -9.923357 -9.921749 -9.921039 -9.920745 -9.920076 -9.913002 -9.910339 -9.898234 -9.897529 -9.178840 -7.004563 -6.990938 -6.990518 -0.983340 -0.889714 -0.864785 -0.851224 -0.850648 -0.803563 -0.761061 -0.738469 -0.732658 -0.715422 -0.694832 -0.678043 -0.676042 -0.656784 -0.650346 -0.619061 -0.604358 -0.579130 -0.559101 -0.555501 -0.548685 -0.522990 -0.516296 -0.513962 -0.499133 -0.484876 -0.467043 -0.451758 -0.447001 -0.441767 -0.434510 -0.424057 -0.421305 -0.419698 -0.408198 -0.403754 -0.401984 -0.394410 -0.389086 -0.382786 -0.376152 -0.369689 -0.363500 -0.356897 -0.353258 -0.347719 -0.346258 -0.334315 -0.328128 -0.326942 -0.319430 -0.316941 -0.310744 -0.305830 -0.301562 -0.298263 -0.294418 -0.285483 -0.280870 -0.265881 -0.260313 -0.257745 -0.238448 -0.224643 -0.215809 -0.195775 -0.174240 -0.169457 -0.097749 -0.054314 -0.046320 -0.012833 -0.009431 0.011693 0.039546 0.043136 0.059795 0.069643 0.083811 0.086103 0.089740 0.091263 0.096692 0.106102 0.107429 0.114821 0.115117 0.122910 0.128431 0.134466 0.141211 0.142809 0.146500 0.149774 0.152599 0.153033 0.157853 0.161279 0.163143 0.167638 0.170806 0.178291 0.181854 0.187565 0.191050 0.199226 0.201091 0.209234 0.213750 0.216660 0.223080 0.226542 0.230696 0.235405 0.239600 0.248000 0.252827 0.254623 0.256581 0.259872 0.263603 0.269390 0.274680 0.276543 0.279106 0.283177 0.285408 0.290597 0.296658 0.300835 0.303358 0.306529 0.315821 0.322415 0.329008 0.333735 0.337474 0.343275 0.344043 0.345738 0.351569 0.353248 0.357937 0.360431 0.364309 0.367988 0.378508 0.378853 0.384580 0.392485 0.392944 0.400548 0.405165 0.407464 0.412906 0.416164 0.424999 0.431365 0.432096 0.441104 0.442966 0.444589 0.453388 0.457326 0.467170 0.475057 0.486016 0.497231 0.507241 0.509003 0.513908 0.526205 0.533688 0.550439 0.553951 0.558784 0.568368 0.579435 0.592511 0.601922 0.625553 0.631622 0.648173 0.651890 0.659008 0.666185 0.674152 0.696211 0.705916 0.712388 0.714983 0.742172 0.744377 0.757708 0.775406 0.783359 0.792365 0.813113 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22402 0.97460 1.01034 1.08789 0.92756 1.79835 1.78676 1.80244 0.22766 0.22857 0.22790 0.86713 0.71960 0.91327 0.87868 0.65838 0.98180 1.13235 0.85933 0.94863 0.89423 1.04036 1.10450 1.28136 0.21779 0.31267 0.46415 1.15946 0.83081 0.83644 0.75487 0.90568 1.01184 1.08071 0.05706 0.17784 0.27152 1.15908 0.83119 0.81463 0.74786 0.97384 0.98316 1.16168 0.13050 0.18470 0.42875 1.15974 0.83025 0.88237 0.78229 1.12138 0.91129 0.89501 0.29378 -0.10665 0.28985 1.15959 0.83044 0.87011 0.73650 1.14322 0.91886 0.91164 0.30162 -0.12807 0.31412 1.17437 0.81419 0.73384 0.62037 0.88432 0.88935 0.84529 0.12090 0.16657 0.12281 1.17436 0.81421 0.73316 0.62531 0.80897 0.87718 0.93581 0.04648 0.12656 0.20616 1.17431 0.81424 0.72606 0.61792 0.85989 0.89704 0.89562 0.10717 0.17217 0.17315 1.17431 0.81424 0.72562 0.62373 0.89094 0.85824 0.90281 0.14999 0.11731 0.19285 1.17434 0.81422 0.73218 0.61468 0.83556 0.90079 0.89072 0.08579 0.17137 0.13435 1.17427 0.81415 0.71986 0.66113 0.87033 0.91255 0.88472 0.11479 0.19232 0.14041 1.17432 0.81419 0.73255 0.63608 0.82369 0.84068 0.96714 0.04203 0.05823 0.20878 1.17438 0.81384 0.76350 0.31928 0.84093 0.94796 0.78059 -0.02530 -0.12280 0.17262 1.17426 0.81384 0.74303 0.48574 0.90437 0.89864 0.82875 -0.17491 -0.16424 0.21473 1.17427 0.81386 0.75149 0.40429 0.90456 0.85729 0.84433 0.11345 -0.01142 0.23208 1.17437 0.81378 0.76400 0.41351 0.89331 0.90055 0.78564 0.10159 0.02976 0.21503 1.17435 0.81386 0.76677 0.37468 0.89814 0.89973 0.79198 0.06339 -0.00642 0.20598 1.17435 0.81403 0.74832 0.55021 0.92469 0.91548 0.78086 0.15413 0.00667 0.25588 1.17436 0.81396 0.75302 0.54409 0.94832 0.89699 0.77723 0.19308 -0.01045 0.20902 1.17443 0.81399 0.76025 0.53656 0.94339 0.91709 0.73885 0.16855 -0.03452 0.21551 1.17436 0.81406 0.74956 0.54999 0.89004 0.94513 0.78413 0.00295 0.15555 0.22356 1.17451 0.81395 0.74899 0.67301 0.89569 0.80492 0.83250 -0.02909 -0.04850 0.24081 1.17440 0.81408 0.78111 0.29765 0.90846 0.80563 0.81729 0.12260 0.02879 0.19511 1.17436 0.81411 0.75410 0.54546 0.88945 0.95558 0.78129 0.06868 0.09486 0.23231 1.17436 0.81430 0.75137 0.67528 0.69731 0.97492 0.95680 0.06963 0.20114 0.19153 0.51238 0.30851 0.51735 0.25500 0.51874 0.26043 0.51191 0.31078 0.51491 0.27595 0.51605 0.25466 0.51596 0.25771 0.51494 0.27548 0.50997 0.31009 0.51626 0.26381 0.50980 0.27992 0.51431 0.25670 0.51128 0.26008 0.51363 0.25957 0.50103 0.19237 0.51942 0.28552 0.50785 0.20149 0.51117 0.21379 0.51198 0.23243 0.51009 0.23198 0.51108 0.25986 0.51324 0.25425 0.51149 0.26377 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 Cl O N N N N 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 -0.058771 -0.255373 -0.086241 -0.415406 -0.059310 -0.058022 -0.372010 -0.348211 -0.437572 -0.450041 -0.354004 -0.484522 -0.297679 0.335005 0.275800 -0.084197 -0.091533 0.017535 -0.324611 -0.299635 -0.234120 -0.289326 -0.106775 0.054875 -0.310200 -0.506653 0.179109 0.227651 0.220830 0.177312 0.209140 0.229292 0.226324 0.209584 0.179942 0.219929 0.210276 0.228992 0.228638 0.226802 0.306593 0.195061 0.290661 0.275039 0.255585 0.257936 0.229054 0.232505 0.224740 0.00000 -2.55048674e+00 9.76616225e-01 -1.71222055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4827 2.4823 -0.4352 6.9553 -159.8288 -162.7506 -162.4353 6.7444 0.0024 -0.7319 1.8428 -1.0790 -0.7637 6.7444 0.0024 -0.7319 -112.3030 166.3069 8.6901 -72.7432 93.0355 29.1511 -19.9960 39.4807 -2.8159 9.2773 -11638.1171 -7485.1219 -489.3463 449.0652 61.9712 331.9793 -116.1115 93.7853 -114.2155 -3317.9460 -2097.6607 -1333.6214 -41.5272 67.9527 76.1941 0 -1528.7060532 3.943E-9 1.42E-5 1.3700443,-0.8022436,-0.5678007,5.0142659,0.0018006,-0.5441165 C01 [X(C20H23Cl1N4O1)] -2.5504867 0.9766162 -0.1712221 @ -0.000012437 0.000020865 0.000004324 -0.000009245 -0.000004602 -0.000034656 -0.000012580 0.000017699 0.000044844 0.000005695 0.000000241 -0.000012645 0.000010248 -0.000016364 0.000000158 -0.000016410 -0.000007177 -0.000012714 0.000015224 0.000027044 -0.000023341 0.000032031 -0.000028774 0.000012472 -0.000014316 -0.000007422 0.000008258 -0.000010321 0.000006637 -0.000027031 -0.000020894 -0.000033225 0.000017813 -0.000016497 0.000023625 -0.000019610 0.000021536 0.000006461 -0.000020749 -0.000019560 0.000001212 0.000010509 -0.000037193 -0.000024885 -0.000009478 0.000003956 0.000003466 0.000003508 0.000038925 0.000000438 0.000008183 0.000014392 0.000014116 0.000007035 -0.000009414 0.000019277 0.000001390 -0.000009235 0.000020482 0.000003809 0.000014837 -0.000020834 -0.000002277 0.000005498 0.000001442 0.000007135 0.000018621 -0.000057808 -0.000001032 0.000023530 0.000022444 0.000013132 -0.000019339 0.000008740 -0.000000241 0.000016124 -0.000004324 0.000027897 -0.000000394 0.000001309 0.000004327 -0.000002534 -0.000001962 0.000002726 0.000007643 0.000000299 -0.000002050 0.000002293 0.000014141 -0.000001066 -0.000006809 -0.000002449 -0.000001615 0.000006239 0.000002437 -0.000003872 -0.000017836 0.000002280 0.000005578 0.000001734 0.000004895 0.000012449 -0.000010511 0.000005224 -0.000006485 0.000013458 0.000008940 -0.000006987 -0.000003640 -0.000005494 0.000001358 0.000007308 0.000004005 -0.000003655 -0.000005212 -0.000001243 0.000012882 -0.000003709 -0.000002183 0.000006763 -0.000004585 -0.000008307 0.000003298 -0.000002103 -0.000006861 -0.000007499 0.000001939 -0.000009741 0.000000808 0.000002456 0.000004064 -0.000002069 -0.000008977 -0.000000718 -0.000002888 0.000010101 -0.000004991 -0.000000569 0.000001887 0.000008027 -0.000009314 -0.000002423 0.000003850 -0.000000243 0.000000499 -0.000004296 -0.000008570 347.69319999999976 AuxInfo=1/0/N:26,9,10,12,22,19,21,25,13,7,8,11,20,23,15,18,17,24,14,16,1,4,5,6,3,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:49ClONNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s11;s4s12;s4;s14;s6s14;s5s15;s5s16;s15;s17;s18;s19;s1s20s22;s2s6;s21s24;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s19;s20;s21;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000152786 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.69319999999976 0 1 AuxInfo=1/0/N:26,9,10,12,22,19,21,25,13,7,8,11,20,23,15,18,17,24,14,16,1,4,5,6,3,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:49ClONNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s11;s4s12;s4;s14;s6s14;s5s15;s5s16;s15;s17;s18;s19;s1s20s22;s2s6;s21s24;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s19;s20;s21;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9887.inp" -scrdir="/scratch/" chk=000152786-Freq.chk nprocshared=8 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 000152786 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000063 0.134763 0.024664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2312.6896961131 314 728 314 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.69319999999976 AuxInfo=1/0/N:26,9,10,12,22,19,21,25,13,7,8,11,20,23,15,18,17,24,14,16,1,4,5,6,3,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:49ClONNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s11;s4s12;s4;s14;s6s14;s5s15;s5s16;s15;s17;s18;s19;s1s20s22;s2s6;s21s24;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s19;s20;s21;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.453099 0.000000 9.639474 8.121810 0.000000 6.908810 5.130965 4.330070 0.000000 5.175901 5.544092 8.384874 4.305519 0.000000 8.265580 2.364272 6.559502 2.918375 3.756208 0.000000 9.805141 9.089997 1.487845 5.290859 8.987065 7.499690 0.000000 11.069656 8.517610 1.487385 5.364425 9.548695 7.276497 2.355598 0.000000 10.961402 10.382925 2.390703 6.601857 10.441256 8.871718 1.549750 2.471535 0.000000 11.740049 10.054271 2.391106 6.643929 10.770364 8.747995 2.466883 1.551532 1.567574 0.000000 8.965584 6.718659 1.474259 3.096265 7.100641 5.121100 2.485431 2.504774 3.755377 3.764099 0.000000 9.002737 5.945657 2.509317 2.466175 6.727892 4.389447 3.855553 3.094348 4.889365 4.516828 1.544709 0.000000 8.387522 4.593876 3.876485 1.479292 5.409504 2.863203 5.042886 4.567613 6.259509 6.013395 2.576341 1.542018 0.000000 6.119966 4.825417 5.588283 1.377639 2.928996 2.461181 6.394299 6.682861 7.782677 7.944926 4.309591 3.811841 2.592216 0.000000 4.666234 6.087320 6.230756 2.438871 2.497296 3.759000 6.847720 7.488169 8.217845 8.584866 5.125005 4.837811 3.870912 1.454066 0.000000 6.878164 3.634481 6.593450 2.488500 2.502741 1.395156 7.421533 7.545948 8.843826 8.915325 5.196883 4.611726 3.140408 1.440447 2.469247 0.000000 4.132321 6.325821 7.634859 3.757364 1.373283 4.207500 8.178420 8.895374 9.583729 10.002834 6.483646 6.205740 5.093098 2.505341 1.454810 2.813841 0.000000 6.412715 4.179399 7.908523 3.780039 1.366673 2.480958 8.627467 8.933813 10.086645 10.264408 6.527803 6.034733 4.587259 2.486848 2.795656 1.453792 2.329394 0.000000 4.094284 7.357872 5.842603 2.903429 3.765600 4.995981 6.333150 7.197428 7.591095 8.091643 5.017210 4.912581 4.362327 2.540405 1.435645 3.814292 2.477722 4.226526 0.000000 2.786844 7.733520 8.496163 4.935539 2.394563 5.646203 8.903462 9.839052 10.257140 10.814685 7.483187 7.319271 6.352908 3.818556 2.497274 4.252949 1.439162 3.634253 2.833251 0.000000 7.578478 3.649205 8.983037 4.962378 2.406413 2.838269 9.724006 9.894979 11.192267 11.292751 7.548411 7.004922 5.489882 3.789755 4.240852 2.475573 3.649364 1.445306 5.671592 4.800769 0.000000 2.795133 8.562446 6.915990 4.298339 4.231655 6.223881 7.235194 8.318113 8.417799 9.063754 6.235795 6.237584 5.756324 3.818672 2.476440 4.944087 2.860670 5.040294 1.395357 2.460819 6.446312 0.000000 1.825104 8.700293 8.174148 5.125200 3.665552 6.470493 8.482161 9.572559 9.732423 10.387994 7.361761 7.312490 6.602108 4.295022 2.841452 5.092900 2.444391 4.772908 2.427481 1.385173 6.051579 1.426623 0.000000 9.081054 1.393366 7.753920 4.247458 4.153412 1.330225 8.667901 8.377913 10.042704 9.877869 6.305133 5.588056 4.094932 3.666671 4.814434 2.345830 4.949429 2.787589 6.147630 6.347919 2.414715 7.287270 7.345466 0.000000 8.838819 2.389608 8.935778 5.168779 3.677278 2.453773 9.760662 9.670346 11.191429 11.139644 7.474271 6.839995 5.315874 4.260439 5.078696 2.820118 4.787596 2.458666 6.502475 6.052039 1.383323 7.451399 7.229809 1.440598 0.000000 10.980005 1.473389 7.231659 4.886847 6.401332 2.731668 8.282741 7.425269 9.458885 8.971686 5.924988 5.081790 3.960955 4.989416 6.395970 4.126303 6.939056 5.055961 7.495381 8.377605 4.852957 8.807539 9.172998 2.438862 3.736343 0.000000 10.239299 8.859891 2.164998 5.578708 9.077615 7.442493 1.120930 2.762419 2.202942 3.011136 2.713558 4.200653 5.225657 6.591954 7.135432 7.462791 8.389128 8.641773 6.787790 9.177787 9.635031 7.727576 8.876033 8.514765 9.596894 8.060506 0.000000 8.906289 9.307952 2.141815 5.138573 8.536016 7.521225 1.104812 3.327465 2.230183 3.395815 2.832733 4.193875 5.205339 6.111352 6.340721 7.240225 7.625238 8.336143 5.677011 8.210541 9.516341 6.437331 7.686362 8.728551 9.707836 8.649448 1.798218 0.000000 11.244918 8.309581 2.148225 5.289103 9.574562 7.139980 3.329290 1.103908 3.392518 2.224013 2.877503 2.880678 4.375580 6.653891 7.532535 7.483110 8.953301 8.908492 7.292707 9.941708 9.842662 8.458358 9.709994 8.229137 9.564691 7.152178 3.817990 4.185171 0.000000 11.620897 8.170574 2.162370 5.650530 9.705698 7.173777 2.764291 1.121848 3.024710 2.207606 2.727104 3.392630 4.687527 6.904566 7.832311 7.595666 9.181488 8.983328 7.707964 10.209538 9.823672 8.886364 10.063777 8.164715 9.481641 7.025661 2.707872 3.815406 1.798803 0.000000 11.671968 11.023390 3.309879 7.470533 11.175974 9.603793 2.205832 3.252576 1.103792 2.234893 4.546382 5.791001 7.105113 8.598606 9.027635 9.604355 10.348395 10.817029 8.424274 11.004253 11.882037 9.210408 10.487306 10.725321 11.858865 10.097060 2.389403 2.811049 4.240692 3.510923 0.000000 10.665478 11.029153 2.929114 6.872711 10.640325 9.364375 2.194469 3.209256 1.103160 2.207545 4.315632 5.339749 6.707923 8.030889 8.305976 9.205541 9.672938 10.404628 7.508680 10.221394 11.594087 8.201305 9.561793 10.592512 11.697048 10.156668 3.065073 2.418110 3.939704 3.967114 1.782135 0.000000 11.843857 10.574917 2.937941 6.943046 11.127825 9.199052 3.213803 2.195349 2.208194 1.103158 4.335598 4.836681 6.373893 8.274107 8.851351 9.317533 10.295103 10.670138 8.259989 11.053494 11.747909 9.178398 10.548053 10.368508 11.632634 9.484195 3.961260 3.955834 2.406658 3.065739 2.962949 2.333393 0.000000 12.780197 10.536419 3.305549 7.522087 11.640069 9.420329 3.240401 2.205734 2.234809 1.103847 4.551022 5.299914 6.764140 8.817908 9.533219 9.698705 10.935806 11.064364 9.108569 11.791716 12.019960 10.105814 11.409514 10.479516 11.775841 9.380477 3.484405 4.237402 2.806205 2.390149 2.408928 2.968664 1.781686 0.000000 9.598846 6.345891 2.160510 3.608947 7.312839 5.031275 2.819918 2.789388 4.103485 4.087340 1.123643 2.183912 2.871680 4.668488 5.613914 5.301668 6.863930 6.614268 5.709464 7.943834 7.480886 6.946865 7.960819 6.076442 7.270717 5.508472 2.583320 3.318407 3.286958 2.537422 4.683979 4.866723 4.853615 4.654087 0.000000 7.964088 6.833264 2.096513 2.710877 6.395410 4.981778 2.655685 3.426958 4.099511 4.465038 1.107997 2.180106 2.744649 3.749446 4.336588 4.779001 5.673608 5.988666 4.127057 6.575600 7.116309 5.282849 6.397855 6.211744 7.230592 6.259767 2.908633 2.552306 3.866078 3.715782 4.857122 4.498909 4.998611 5.323694 1.787002 0.000000 8.701342 6.694131 2.654690 2.664834 6.935061 4.992400 4.042659 3.290753 4.896429 4.510037 2.171967 1.109895 2.191527 4.027296 4.839230 5.023054 6.259339 6.390259 4.676539 7.249887 7.468616 5.919507 7.089973 6.241449 7.427127 5.889435 4.645732 4.262266 2.908992 3.897900 5.909738 5.130818 4.584149 5.412652 3.092857 2.591969 0.000000 10.079116 5.955524 2.853031 3.400499 7.557641 4.792562 4.256909 2.873053 5.076253 4.382881 2.185905 1.106067 2.156924 4.688804 5.827793 5.282730 7.151389 6.734612 5.985635 8.322926 7.558070 7.320175 8.373844 5.852705 7.205441 4.870530 4.513688 4.824447 2.417889 2.997239 5.929416 5.637359 4.701525 5.001600 2.480800 3.092869 1.774608 0.000000 8.802410 3.961572 4.202303 2.118668 5.407547 2.481426 5.201293 4.827752 6.503441 6.308938 2.775875 2.193491 1.102221 2.862451 4.219799 3.033566 5.286464 4.442898 4.894511 6.612484 5.166078 6.273264 6.999636 3.574632 4.842773 3.325572 5.145109 5.418972 4.784489 4.698745 7.224702 7.087214 6.829561 6.947005 2.628781 2.950956 3.109117 2.579777 0.000000 8.853658 4.209256 4.691467 2.129949 5.601039 2.753350 5.974448 5.171767 7.076935 6.644977 3.523067 2.189923 1.106460 2.994639 4.318507 3.265421 5.425409 4.676226 4.927398 6.723949 5.430577 6.300469 7.064499 3.850658 5.121623 3.512761 6.196507 6.197269 4.763674 5.293137 7.958472 7.506009 6.903376 7.357829 3.801056 3.807112 2.599684 2.415792 1.768336 0.000000 6.560162 6.140789 3.936089 1.020625 4.812450 3.928131 4.861160 5.086771 6.090458 6.215542 2.961784 2.477208 2.107949 2.041673 2.555098 3.369480 3.998195 4.525481 2.472401 4.956233 5.807223 3.817606 4.866284 5.254527 6.125323 5.837571 5.328897 4.598972 5.028508 5.558303 7.014907 6.220364 6.412325 7.177103 3.740056 2.460053 2.306134 3.526352 2.910528 2.764912 0.000000 4.921210 7.557601 4.885921 2.623316 4.693477 5.213316 5.410058 6.241491 6.594000 7.070452 4.217917 4.174166 3.940379 2.813845 2.213973 4.233797 3.487669 4.938403 1.096734 3.928659 6.368483 2.126427 3.405014 6.468765 7.034235 7.479964 5.971642 4.777228 6.338395 6.834640 7.469579 6.475918 7.195138 8.108576 5.040053 3.367654 3.823550 5.260906 4.593282 4.587248 1.868188 0.000000 2.959332 8.113469 9.539923 5.884833 2.572687 6.207055 9.927638 10.874929 11.303474 11.872894 8.484990 8.307334 7.255525 4.673945 3.472125 4.848679 2.171044 3.934475 3.925430 1.092499 4.850193 3.464309 2.178902 6.721234 6.193816 8.911433 10.152861 9.231324 10.978821 11.205327 12.025922 11.282763 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12.025430 8.409654 7.767336 6.260972 5.350779 6.155658 3.910356 5.780138 3.470512 7.583853 6.978672 2.181135 8.500751 8.208014 2.194127 1.092617 4.052799 10.477038 10.687555 10.416213 10.276782 12.757130 12.669197 12.543212 12.610345 8.127877 8.218701 8.394026 8.043861 5.723849 6.002777 7.192477 8.126696 7.011624 2.562891 9.566647 0.000000 10.704139 2.130721 6.896083 4.452235 6.347784 2.692152 8.080482 7.069721 9.191236 8.619118 5.651900 4.573258 3.478667 4.688956 6.104694 4.002345 6.757396 5.058334 7.122588 8.181917 5.047381 8.451016 8.894857 2.735438 4.081434 1.104045 8.004000 8.445858 6.661830 6.807081 9.920770 9.814418 9.017489 9.089694 5.424546 6.032866 5.239308 4.330646 3.139065 2.778102 5.337449 7.044818 8.778645 6.077158 9.266160 4.533297 0.000000 12.064259 2.049105 7.986482 5.952709 7.401407 3.802599 9.034689 8.018174 10.137518 9.550160 6.750700 5.921198 4.938131 6.088968 7.493206 5.196734 8.003289 6.041764 8.593064 9.439603 5.677636 9.907069 10.261605 3.312708 4.438471 1.099808 8.756065 9.485817 7.711376 7.524032 10.728974 10.889926 10.076411 9.857473 6.251886 7.179826 6.742982 5.554132 4.295025 4.444312 6.883102 8.558649 9.937602 6.606341 10.760313 4.515663 1.815972 0.000000 10.760715 2.130182 6.440739 4.504573 6.391985 2.728966 7.391265 6.656147 8.594014 8.182871 5.124976 4.503069 3.500674 4.735969 6.151668 4.041350 6.807040 5.094475 7.164106 8.235581 5.071107 8.497127 8.947857 2.753950 4.093979 1.104442 7.086125 7.779341 6.512740 6.183067 9.172207 9.340394 8.781484 8.566107 4.580446 5.472395 5.437194 4.321642 2.653856 3.346133 5.431931 7.073252 8.833830 6.098915 9.308101 4.534197 1.798257 1.814768 0.000000 C20H23ClN4O 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 0 347.69319999999976 AuxInfo=1/0/N:26,9,10,12,22,19,21,25,13,7,8,11,20,23,15,18,17,24,14,16,1,4,5,6,3,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:49ClONNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s3;s11;s4s12;s4;s14;s6s14;s5s15;s5s16;s15;s17;s18;s19;s1s20s22;s2s6;s21s24;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s19;s20;s21;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1703595 0.1089049 0.0682510 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= 21321 NPrTT= 107567 LenC2= 17054 LenP2D= 51813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1528.33305491622 -1528.46528522985 -0.132230313639 -1528.54212342032 -0.076838190468 -1526.24702170788 2.295101712446 -1528.32271746350 -2.075695755622 -1528.65763553497 -0.334918071475 -1528.68927140244 -0.031635867470 -1528.70405102300 -0.014779620555 -1528.70598867941 -0.001937656409 -1528.70602335621 -0.000034676801 -1528.70604272935 -0.000019373145 -1528.70599622304 0.000046506314 -1528.70599576043 0.000000462614 -1528.70599639571 -0.000000635285 -1528.70599688215 -0.000000486441 -1528.70599719465 -0.000000312497 -1528.70599719734 -0.000000002687 -1528.70599719794 -0.000000000608 -1528.70599719802 -0.000000000072 -1528.70599719801 0.000000000004 -1528.70599720 20 1.522154358064e+03 -8.204543076228e+03 2.840993024853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870372. IVT= 319352 IEndB= 319352 NGot= 2818572288 MDV= 1595329697 LenX= 1595329697 LenY= 1595230660 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238565552. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.12D+03 2.24D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 5.15D+02 4.41D+00. 147 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.82D+00 1.40D-01. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.44D-03 4.26D-03. 97 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.01D-07 6.01D-05. 15 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.82D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 6.20D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.519 -31.953 400.125 26.725 9.812 144.046 608.493 -53.742 793.872 86.895 41.096 249.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5029.100S Sat Sep 2 07:44:29 2017 -100.69981 -18.80069 -14.03687 -14.00219 -13.99195 -13.98376 -9.99646 -9.97376 -9.96754 -9.95158 -9.95020 -9.94700 -9.94488 -9.94040 -9.92953 -9.92768 -9.92721 -9.92335 -9.92173 -9.92102 -9.92074 -9.92007 -9.91300 -9.91034 -9.89824 -9.89753 -9.17883 -7.00455 -6.99093 -6.99050 -0.98333 -0.88971 -0.86478 -0.85122 -0.85064 -0.80356 -0.76106 -0.73847 -0.73265 -0.71542 -0.69483 -0.67804 -0.67604 -0.65678 -0.65034 -0.61906 -0.60435 -0.57913 -0.55910 -0.55549 -0.54868 -0.52299 -0.51629 -0.51396 -0.49913 -0.48487 -0.46704 -0.45175 -0.44700 -0.44176 -0.43451 -0.42405 -0.42130 -0.41969 -0.40819 -0.40375 -0.40198 -0.39440 -0.38908 -0.38278 -0.37615 -0.36968 -0.36350 -0.35689 -0.35325 -0.34772 -0.34626 -0.33431 -0.32812 -0.32694 -0.31943 -0.31694 -0.31074 -0.30583 -0.30156 -0.29826 -0.29442 -0.28548 -0.28087 -0.26589 -0.26031 -0.25774 -0.23844 -0.22464 -0.21581 -0.19577 -0.17424 -0.16945 -0.09774 -0.05431 -0.04632 -0.01283 -0.00941 0.01170 0.03955 0.04313 0.05980 0.06964 0.08382 0.08611 0.08974 0.09126 0.09670 0.10611 0.10746 0.11485 0.11511 0.12293 0.12843 0.13447 0.14122 0.14284 0.14650 0.14978 0.15261 0.15304 0.15786 0.16131 0.16315 0.16764 0.17082 0.17830 0.18186 0.18758 0.19106 0.19924 0.20111 0.20926 0.21376 0.21666 0.22308 0.22659 0.23074 0.23540 0.23963 0.24801 0.25287 0.25468 0.25663 0.25991 0.26362 0.26942 0.27469 0.27665 0.27916 0.28319 0.28541 0.29060 0.29666 0.30086 0.30337 0.30657 0.31586 0.32245 0.32900 0.33376 0.33751 0.34329 0.34406 0.34579 0.35160 0.35324 0.35796 0.36043 0.36431 0.36799 0.37852 0.37885 0.38459 0.39251 0.39297 0.40058 0.40519 0.40748 0.41292 0.41618 0.42500 0.43137 0.43210 0.44110 0.44297 0.44459 0.45344 0.45731 0.46713 0.47503 0.48601 0.49722 0.50725 0.50900 0.51390 0.52622 0.53369 0.55045 0.55395 0.55878 0.56836 0.57943 0.59250 0.60192 0.62555 0.63162 0.64818 0.65186 0.65902 0.66617 0.67416 0.69621 0.70591 0.71240 0.71498 0.74217 0.74437 0.75770 0.77542 0.78335 0.79237 0.81311 0.82036 0.83467 0.83934 0.85909 0.86620 0.87349 0.89062 0.89533 0.91096 0.92058 0.93189 0.96013 0.96337 0.97464 0.97763 0.97893 0.98600 0.99382 0.99641 1.00687 1.01411 1.01900 1.02667 1.04337 1.06395 1.06586 1.08736 1.09387 1.10498 1.10776 1.11553 1.12900 1.13212 1.14018 1.15254 1.16550 1.17603 1.19036 1.20355 1.21215 1.23229 1.24154 1.25311 1.26292 1.29691 1.31917 1.34018 1.41576 1.42720 1.44400 1.48741 1.50169 1.52317 1.53301 1.55921 1.77573 5.87817 5.91243 5.91446 8.81578 22.25780 22.43593 22.47791 22.48171 22.51080 22.52742 22.54017 22.55935 22.58340 22.59789 22.60442 22.62665 22.63474 22.66080 22.67793 22.68641 22.69868 22.72823 22.75893 22.78178 31.52238 31.54207 31.56606 31.59136 41.54953 217.71819 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 Cl O N N N N 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 -0.058718 -0.255340 -0.086120 -0.415565 -0.059540 -0.058138 -0.372070 -0.348157 -0.437502 -0.450131 -0.354070 -0.484618 -0.297547 0.334949 0.275785 -0.083934 -0.091290 0.017717 -0.324598 -0.299548 -0.234180 -0.289346 -0.106863 0.054740 -0.310316 -0.506620 0.179117 0.227666 0.220808 0.177281 0.209127 0.229273 0.226330 0.209602 0.179934 0.219941 0.210304 0.229013 0.228660 0.226783 0.306619 0.195043 0.290643 0.275060 0.255599 0.257919 0.229053 0.232503 0.224743 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 25 26 Cl O N N N N C C C C C C C C C C C C C C C C C C C C -0.058718 -0.255340 -0.086120 -0.108946 -0.059540 -0.058138 0.034713 0.049933 0.000899 -0.014199 0.045805 -0.045301 0.157896 0.334949 0.275785 -0.083934 -0.091290 0.017717 -0.129556 -0.008905 0.040880 -0.033747 -0.106863 0.054740 -0.052398 0.179679 0.00000 -2.63055756e+00 7.16209161e-01 -2.34153203e-01 3.19518552e+02 -3.19529357e+01 4.00124727e+02 2.67253430e+01 9.81158915e+00 1.44046123e+02 -7.6942 -6.0450 -2.0768 -0.0001 0.0009 0.0011 9.0292 13.2732 19.2596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4740 13.2163 19.1951 31.9841 34.9133 55.1084 77.9086 84.7218 97.2307 114.2789 131.8139 138.5719 143.4158 157.7136 176.4508 186.5567 212.8604 229.2312 252.4595 282.8507 287.5480 297.5198 324.8216 334.9833 376.0990 394.1861 402.2117 415.4637 429.6969 442.2185 462.7546 492.7420 509.8181 552.3735 572.3937 595.4676 614.1264 617.6040 635.4167 639.8988 671.7154 677.1013 685.1190 734.8851 752.1443 764.7547 772.0599 781.5818 807.9820 839.9142 847.3822 852.9174 864.6906 877.7121 889.5134 893.5427 898.7397 927.8282 930.0782 958.6134 970.4518 975.1899 984.1167 1008.7903 1053.1192 1063.6935 1064.7335 1080.2574 1088.3164 1094.5970 1102.0244 1113.3223 1136.6696 1143.1841 1148.7492 1151.8431 1168.4038 1187.7410 1191.0919 1206.0780 1225.1905 1227.5414 1232.0178 1233.2087 1253.2769 1253.9847 1276.6653 1282.7898 1287.8464 1289.5038 1294.8373 1307.4116 1326.1987 1330.6833 1347.7327 1358.3491 1380.4226 1386.9916 1396.6957 1414.2213 1431.2414 1448.0576 1453.8383 1456.4089 1463.4862 1464.9108 1466.8268 1476.6954 1480.0404 1481.3109 1481.8830 1496.3545 1504.6633 1521.0396 1546.7129 1563.1106 1597.4447 1613.5442 2818.6781 2830.7984 2850.2385 2975.1509 2989.5017 2996.8918 3001.9917 3012.6691 3024.3629 3034.8907 3044.0278 3048.6804 3068.1943 3075.2667 3086.2430 3093.4961 3115.4800 3135.5354 3161.9417 3174.8681 3182.4923 3185.9901 3544.7629 4.3461 5.2322 2.5496 4.4454 1.8010 5.0594 3.6569 3.7280 3.9735 4.3522 3.7706 3.8099 1.7002 2.4945 2.6899 4.3788 2.0638 2.2340 6.5230 5.1610 6.6716 4.8223 2.7171 3.4862 3.0911 5.2469 4.0480 3.6448 5.3653 1.9309 5.9414 5.5765 2.2940 5.0865 3.8373 5.3622 4.8570 3.5193 2.9840 6.4032 5.5600 7.7027 4.9612 2.9714 1.4196 5.1933 2.0744 1.3540 3.7705 1.7372 1.9416 1.7051 5.6257 2.6027 4.2722 1.4925 2.5739 1.3872 3.2296 2.6539 1.6689 2.8645 1.3186 2.8031 3.3263 2.6062 2.0928 2.2977 1.9612 1.6332 2.1694 1.2587 2.3893 1.6105 2.0669 1.6668 1.8893 1.3748 1.2977 1.3555 1.4158 1.7123 1.4273 2.3391 4.2109 1.3512 1.4972 2.0351 1.8299 1.3089 1.3237 1.3502 1.5837 1.4482 1.4492 2.5526 6.0021 1.4808 6.8135 1.6690 2.4338 1.0565 2.2384 1.6663 1.0827 1.1182 1.2563 1.1093 1.0807 1.0962 1.0968 1.1046 6.6596 6.8585 4.4652 3.5602 5.6814 7.2004 1.0716 1.0712 1.0708 1.0633 1.0314 1.0669 1.0846 1.0599 1.0674 1.0863 1.0893 1.0943 1.1049 1.0968 1.1037 1.1054 1.0880 1.1034 1.0886 1.0948 1.0931 1.0993 1.0746 0.0002 0.0005 0.0006 0.0027 0.0013 0.0091 0.0131 0.0158 0.0221 0.0335 0.0386 0.0431 0.0206 0.0366 0.0493 0.0898 0.0551 0.0692 0.2450 0.2433 0.3250 0.2515 0.1689 0.2305 0.2576 0.4803 0.3858 0.3707 0.5837 0.2225 0.7496 0.7977 0.3513 0.9144 0.7407 1.1202 1.0793 0.7909 0.7099 1.5448 1.4781 2.0807 1.3721 0.9455 0.4732 1.7895 0.7285 0.4873 1.4503 0.7221 0.8214 0.7308 2.4782 1.1813 1.9916 0.7021 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