Gaussian 09 GINC-KIMIK2026 CBGUSER 000067098 EM64L-G09RevD.01 30-May-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 356.1054999999997 0 1 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48BrOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6207.inp" -scrdir="/scratch/" chk=000067098.chk nprocshared=4 mem=7GB #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 000067098 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 22 13 12 21 10 41 23 48 6 9 10 15 7 11 24 8 14 25 12 16 26 12 27 28 13 29 13 30 31 32 33 17 34 35 36 37 38 18 19 18 39 40 20 22 42 23 43 44 45 46 23 47 1.9528 1.4253 1.4198 1.4172 0.9714 1.3602 0.9726 1.5429 1.5402 1.5455 1.551 1.5302 1.5282 1.1033 1.5606 1.5298 1.0971 1.5562 1.5277 1.1017 1.5471 1.0994 1.0941 1.5437 1.0966 1.5405 1.0962 1.0946 1.0973 1.0944 1.525 1.0956 1.0977 1.091 1.0951 1.0954 1.4115 1.4067 1.5082 1.0976 1.0968 1.4061 1.3963 1.0859 1.3919 1.0883 1.0949 1.0914 1.0945 1.3887 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 10 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 12 12 16 5 5 5 12 12 27 3 3 3 5 5 13 6 6 6 13 13 30 2 2 2 8 8 9 1 1 1 10 10 11 7 7 7 17 17 34 5 5 5 36 36 37 8 8 18 14 14 14 18 18 39 16 16 17 16 16 22 18 18 23 2 2 2 44 44 45 19 19 23 4 4 20 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 41 48 9 10 15 10 15 15 7 11 24 11 24 24 8 14 25 14 25 25 12 16 26 16 26 26 12 27 28 27 28 28 5 13 29 13 29 29 13 30 31 30 31 31 8 9 32 9 32 32 10 11 33 11 33 33 17 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 17 20 20 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 20 22 22 111.3846 108.995 108.9483 108.354 99.0664 114.8175 114.4565 110.1991 109.6658 112.3142 103.4422 108.4937 119.7784 106.5547 105.7127 108.0038 112.4218 109.8893 109.3141 109.7714 107.4268 111.2665 111.91 106.9473 115.528 106.0075 104.3932 113.1795 108.229 110.1275 106.6361 113.2944 104.845 112.5293 111.4588 107.2082 103.588 110.148 111.9823 103.3956 110.3582 111.8115 109.994 114.0468 107.2403 109.52 110.1856 108.2187 113.0956 108.6446 107.0259 109.6435 110.3682 104.9568 106.6883 113.6587 111.5551 109.7552 111.1737 110.1176 108.731 110.0132 107.0025 113.3077 112.3374 110.8928 105.8187 107.5915 106.4846 120.7611 120.9384 118.1646 113.6597 109.2177 108.5143 107.9747 109.8348 107.4615 122.268 119.8942 117.8032 121.3213 121.1176 117.5602 120.8347 119.4128 119.752 112.0844 112.1135 107.3471 110.785 107.5422 106.6475 120.0687 119.5584 120.3725 120.1559 120.1886 119.6543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 21 21 21 12 12 12 41 41 41 48 48 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 16 16 16 26 26 26 7 7 12 12 26 26 5 5 5 27 27 27 28 28 28 3 3 3 5 5 5 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 8 8 19 19 8 8 18 18 14 14 39 39 40 40 16 16 17 17 16 16 42 42 18 18 43 43 19 19 47 47 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 12 12 12 21 21 21 10 10 10 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 8 9 32 44 45 46 5 13 29 20 22 7 11 24 7 11 24 7 11 24 12 27 28 12 27 28 12 27 28 3 13 29 3 13 29 3 13 29 36 37 38 36 37 38 36 37 38 8 14 25 8 14 25 8 14 25 13 30 31 13 30 31 13 30 31 12 16 26 12 16 26 12 16 26 17 34 35 17 34 35 17 34 35 2 9 32 2 9 32 2 9 32 18 19 18 19 18 19 2 8 32 2 8 32 2 8 32 1 11 33 1 11 33 1 11 33 1 10 33 1 10 33 1 10 33 18 39 40 18 39 40 18 39 40 17 20 17 20 22 42 22 42 16 20 16 20 16 20 23 43 23 43 23 47 23 47 4 22 4 22 4 20 4 20 -174.9897 59.9978 -56.7098 43.4386 -81.8877 161.3116 73.2429 -42.6282 -165.5018 0.2795 179.8812 -61.2588 168.1947 56.2602 179.0945 48.548 -63.3865 62.3984 -68.1481 179.9174 53.0466 -64.9166 -178.9953 162.5145 44.5513 -69.5273 -73.3424 168.6944 54.6157 -162.4493 -41.9369 77.9891 82.5344 -156.9532 -37.0272 -41.8923 78.6201 -161.4539 -56.5746 63.2878 -177.6857 66.095 -174.0426 -55.0161 -167.0394 -47.177 71.8495 62.9746 -176.3406 -56.7495 -175.4005 -54.7157 64.8754 -55.6914 64.9934 -175.4155 -35.9736 81.6249 -159.1 -161.8851 -44.2867 74.9885 77.9825 -164.4191 -45.1439 -55.9355 173.146 59.402 -178.5428 50.5387 -63.2053 63.863 -67.0555 179.2004 175.1888 54.8561 -63.5582 -64.8835 174.7838 56.3696 54.1747 -66.1581 175.4277 -72.7895 50.5215 169.1959 56.2321 179.5431 -61.7825 171.2935 -65.3955 53.279 -20.3971 163.9175 -149.1027 35.2119 94.9172 -80.7683 73.3259 -49.6169 -169.2254 -167.7868 69.2705 -50.3381 -52.9662 -175.909 64.4825 -98.2887 142.1854 18.8125 140.4757 20.9498 -102.4231 21.8089 -97.7169 138.9101 -109.995 9.0606 133.7312 132.152 -108.7925 15.8781 11.6403 130.6958 -104.6336 47.3702 -73.2619 169.8758 169.1749 48.5428 -68.3194 -73.9456 165.4223 48.5601 3.4053 -178.7825 179.2078 -2.98 178.3077 -1.3407 2.513 -177.1354 -16.9285 165.2157 104.4001 -73.4557 -138.7033 43.4409 1.7283 -178.5261 179.637 -0.6174 -0.7287 179.4876 178.9318 -0.8519 179.7108 0.107 -0.034 -179.6378 179.7824 -0.6139 -0.4356 179.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 87696 LenC2= 15802 LenP2D= 50302. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 3.58D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00273 0.00318 0.00541 0.00585 0.00735 0.00770 0.01002 0.01053 0.01201 0.01397 0.01545 0.01673 0.01788 0.02063 0.02078 0.02100 0.02183 0.02190 0.02212 0.02219 0.02419 0.02561 0.03177 0.03551 0.03670 0.03884 0.03983 0.04234 0.04405 0.04553 0.04719 0.04759 0.04954 0.05070 0.05128 0.05245 0.05325 0.05423 0.05487 0.05543 0.05562 0.05716 0.05884 0.06019 0.06121 0.06208 0.06779 0.07090 0.07486 0.07586 0.07888 0.08238 0.08383 0.08770 0.09405 0.09500 0.09829 0.10606 0.11077 0.11540 0.12752 0.13543 0.14101 0.14599 0.15491 0.15806 0.15949 0.15977 0.15995 0.16001 0.16002 0.16006 0.16074 0.16173 0.16191 0.16314 0.16667 0.16934 0.18744 0.19131 0.20160 0.21526 0.22355 0.22450 0.23357 0.24324 0.24581 0.24822 0.26147 0.26641 0.26787 0.27577 0.27966 0.28088 0.28164 0.28453 0.28797 0.29167 0.29318 0.29894 0.30843 0.31369 0.33159 0.33484 0.33666 0.33857 0.33939 0.33949 0.34009 0.34040 0.34070 0.34128 0.34151 0.34193 0.34217 0.34304 0.34337 0.34371 0.34465 0.34613 0.34975 0.34997 0.35168 0.35303 0.36668 0.39643 0.40963 0.41494 0.42274 0.42721 0.43994 0.45668 0.46502 0.47504 0.50838 0.52690 0.52982 RFO step: Lambda=-7.65707352D-09. 1 2 0.00033451 0.00000019 0.00000016 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 3.87570 2.78920 2.75927 2.75765 1.87321 2.66272 1.86948 2.94973 2.92109 2.96281 2.93447 2.90712 2.92461 2.10872 2.94892 2.91365 2.09671 2.93734 2.90265 2.10833 2.94409 2.09799 2.09177 2.96061 2.08490 2.93992 2.09274 2.08046 2.10545 2.08336 2.91352 2.09143 2.09708 2.07927 2.09162 2.09230 2.69042 2.68329 2.88562 2.09853 2.09218 2.67865 2.65689 2.07001 2.66512 2.07819 2.09938 2.09764 2.08174 2.66828 2.06690 1.98465 1.90497 1.93142 1.89543 1.73581 1.98696 1.99880 1.93225 1.90874 1.96801 1.81292 1.84827 2.10758 1.85828 1.85110 1.87560 1.98482 1.91611 1.90996 1.89448 1.88130 1.95069 1.96712 1.84449 1.99175 1.82634 1.86926 1.97375 1.90645 1.93485 1.87167 1.91582 1.85649 2.02834 1.98945 1.80679 1.80748 1.91003 1.92261 1.79885 1.94375 1.97593 1.91502 1.95639 1.87418 1.86861 1.97420 1.88644 1.96119 1.90518 1.86642 1.93351 1.94943 1.77305 1.87263 1.95150 1.98428 1.91907 1.92750 1.91190 1.91204 1.92334 1.86945 1.93585 1.96727 1.91414 1.89685 1.86088 1.88512 2.11311 2.10955 2.05913 1.97071 1.89604 1.92808 1.89775 1.91381 1.85340 2.12644 2.09090 2.06577 2.13738 2.08868 2.05712 2.11116 2.07756 2.09446 1.93954 1.96135 1.85139 1.89928 1.90654 1.90457 2.07512 2.12550 2.08256 2.14797 2.04255 2.09265 -2.77880 1.33458 -0.72846 0.97446 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0.27777 0.19110 2.31320 -1.80287 0.85542 -1.25114 3.00564 2.97678 0.87022 -1.15619 -1.25383 2.92280 0.89640 0.06546 -3.08959 -3.13244 -0.00431 3.09119 -0.05401 0.00579 -3.13941 -0.32914 2.82573 1.77644 -1.35187 -2.48726 0.66761 -0.00112 3.13702 3.12747 -0.01757 -0.00168 3.13977 -3.13972 0.00173 3.14112 0.00536 0.00302 -3.13275 -3.14005 -0.00394 0.00168 3.13779 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00009 -0.00003 -0.00004 -0.00008 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00001 0.00006 0.00013 0.00003 0.00009 0.00014 0.00004 0.00010 0.00010 0.00021 0.00010 0.00020 0.00004 0.00014 0.00007 0.00007 0.00000 0.00011 0.00010 0.00003 0.00011 0.00011 0.00004 0.00014 0.00012 0.00013 0.00014 0.00013 0.00014 0.00016 0.00015 0.00016 -0.00014 -0.00011 -0.00010 -0.00016 -0.00014 -0.00013 -0.00017 -0.00015 -0.00014 0.00012 0.00014 0.00012 0.00011 0.00013 0.00011 0.00010 0.00012 0.00011 0.00001 0.00002 -0.00009 -0.00008 -0.00002 0.00002 0.00009 0.00013 -0.00012 -0.00013 -0.00014 -0.00015 -0.00012 -0.00013 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00002 -0.00007 -0.00006 -0.00001 0.00003 0.00000 0.00005 0.00001 -0.00003 0.00000 -0.00004 3.87574 2.78929 2.75931 2.75765 1.87319 2.66272 1.86947 2.94974 2.92109 2.96284 2.93447 2.90713 2.92463 2.10871 2.94892 2.91365 2.09670 2.93732 2.90270 2.10833 2.94406 2.09800 2.09177 2.96053 2.08490 2.93992 2.09274 2.08047 2.10542 2.08336 2.91353 2.09143 2.09708 2.07926 2.09162 2.09229 2.69041 2.68331 2.88562 2.09853 2.09218 2.67866 2.65689 2.07000 2.66512 2.07818 2.09935 2.09763 2.08175 2.66827 2.06690 1.98460 1.90498 1.93143 1.89545 1.73578 1.98697 1.99881 1.93225 1.90872 1.96802 1.81290 1.84829 2.10757 1.85827 1.85110 1.87557 1.98486 1.91612 1.90997 1.89448 1.88128 1.95066 1.96713 1.84445 1.99179 1.82639 1.86923 1.97373 1.90645 1.93484 1.87174 1.91579 1.85648 2.02833 1.98947 1.80679 1.80746 1.91001 1.92264 1.79886 1.94375 1.97589 1.91506 1.95641 1.87417 1.86864 1.97407 1.88644 1.96126 1.90520 1.86642 1.93352 1.94944 1.77304 1.87265 1.95152 1.98426 1.91905 1.92751 1.91193 1.91203 1.92335 1.86945 1.93587 1.96728 1.91412 1.89685 1.86087 1.88512 2.11311 2.10955 2.05912 1.97070 1.89603 1.92808 1.89774 1.91382 1.85341 2.12643 2.09091 2.06577 2.13738 2.08869 2.05711 2.11116 2.07754 2.09448 1.93951 1.96133 1.85140 1.89936 1.90652 1.90455 2.07513 2.12550 2.08256 2.14797 2.04255 2.09265 -2.77799 1.33536 -0.72760 0.97516 -1.15797 3.04539 1.09993 -1.00042 -3.08901 0.01093 -3.13638 -1.04233 2.92936 0.98317 -3.13673 0.83496 -1.11123 1.11888 -1.19261 -3.13880 0.91328 -1.16958 3.07344 2.83527 0.75241 -1.28775 -1.28025 2.92008 0.87991 -2.89496 -0.69940 1.35056 1.37139 -2.71623 -0.66627 -0.80873 1.38683 -2.84640 -1.12510 1.00637 3.10725 1.01607 -3.13565 -1.03477 -3.04883 -0.91736 1.18352 1.08109 -3.08536 -0.97619 -3.04632 -0.92959 1.17959 -0.93844 1.17829 -2.99571 -0.63491 1.41710 -2.75215 -2.86258 -0.81056 1.30336 1.30922 -2.92195 -0.80802 -0.99928 3.01328 0.97738 3.12086 0.85024 -1.18566 1.07198 -1.19865 3.04864 3.05564 0.94357 -1.11142 -1.13011 3.04100 0.98601 0.92705 -1.18502 3.04317 -1.25644 0.92119 2.98869 1.00134 -3.10422 -1.03671 3.03887 -1.06669 1.00082 -0.33009 2.86955 -2.57959 0.62005 1.69101 -1.39253 1.23533 -0.88306 -2.97326 -2.94511 1.21968 -0.87052 -0.93525 -3.05365 1.13933 -1.60105 2.55006 0.36313 2.46197 0.32989 -1.85704 0.42086 -1.71121 2.38504 -1.93949 0.18263 2.34976 2.27157 -1.88949 0.27764 0.19092 2.31305 -1.80301 0.85554 -1.25101 3.00576 2.97689 0.87034 -1.15608 -1.25372 2.92292 0.89650 0.06547 -3.08957 -3.13254 -0.00440 3.09118 -0.05399 0.00588 -3.13928 -0.32926 2.82559 1.77630 -1.35203 -2.48738 0.66748 -0.00110 3.13703 3.12751 -0.01755 -0.00171 3.13975 -3.13980 0.00167 3.14111 0.00539 0.00302 -3.13271 -3.14004 -0.00397 0.00168 3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.003394 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.628733e-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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 22 13 12 21 10 41 23 48 6 9 10 15 7 11 24 8 14 25 12 16 26 12 27 28 13 29 13 30 31 32 33 17 34 35 36 37 38 18 19 18 39 40 20 22 42 23 43 44 45 46 23 47 2.0509 1.476 1.4601 1.4593 0.9913 1.4091 0.9893 1.5609 1.5458 1.5679 1.5529 1.5384 1.5476 1.1159 1.5605 1.5418 1.1095 1.5544 1.536 1.1157 1.5579 1.1102 1.1069 1.5667 1.1033 1.5557 1.1074 1.1009 1.1142 1.1025 1.5418 1.1067 1.1097 1.1003 1.1068 1.1072 1.4237 1.4199 1.527 1.1105 1.1071 1.4175 1.406 1.0954 1.4103 1.0997 1.1109 1.11 1.1016 1.412 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 10 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 12 12 16 5 5 5 12 12 27 3 3 3 5 5 13 6 6 6 13 13 30 2 2 2 8 8 9 1 1 1 10 10 11 7 7 7 17 17 34 5 5 5 36 36 37 8 8 18 14 14 14 18 18 39 16 16 17 16 16 22 18 18 23 2 2 2 44 44 45 19 19 23 4 4 20 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 41 48 9 10 15 10 15 15 7 11 24 11 24 24 8 14 25 14 25 25 12 16 26 16 26 26 12 27 28 27 28 28 5 13 29 13 29 29 13 30 31 30 31 31 8 9 32 9 32 32 10 11 33 11 33 33 17 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 17 20 20 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 20 22 22 113.7119 109.147 110.6625 108.6003 99.4544 113.8446 114.5228 110.7096 109.3627 112.7588 103.8724 105.8981 120.7552 106.4715 106.06 107.4642 113.722 109.7852 109.4326 108.5458 107.7903 111.7664 112.7075 105.6814 114.1189 104.6414 107.1009 113.0874 109.2316 110.8588 107.2391 109.7681 106.3692 116.2151 113.9873 103.5214 103.5607 109.4365 110.1575 103.0667 111.3685 113.2125 109.7223 112.0931 107.3829 107.0634 113.1134 108.0849 112.3678 109.1586 106.9382 110.7818 111.6943 101.5885 107.2939 111.8128 113.6911 109.9548 110.4379 109.5439 109.5517 110.1995 107.1117 110.9162 112.7161 109.672 108.6814 106.6208 108.0096 121.0723 120.8681 117.9796 112.9131 108.6349 110.4711 108.7331 109.6533 106.1919 121.8361 119.7996 118.3599 122.4629 119.6725 117.8643 120.9608 119.0352 120.0037 111.1272 112.3772 106.0769 108.8207 109.2367 109.1237 118.8957 121.7823 119.322 123.0696 117.0293 119.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 21 21 21 12 12 12 41 41 41 48 48 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 16 16 16 26 26 26 7 7 12 12 26 26 5 5 5 27 27 27 28 28 28 3 3 3 5 5 5 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 8 8 19 19 8 8 18 18 14 14 39 39 40 40 16 16 17 17 16 16 42 42 18 18 43 43 19 19 47 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 12 12 12 21 21 21 10 10 10 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 8 9 32 44 45 46 5 13 29 20 22 7 11 24 7 11 24 7 11 24 12 27 28 12 27 28 12 27 28 3 13 29 3 13 29 3 13 29 36 37 38 36 37 38 36 37 38 8 14 25 8 14 25 8 14 25 13 30 31 13 30 31 13 30 31 12 16 26 12 16 26 12 16 26 17 34 35 17 34 35 17 34 35 2 9 32 2 9 32 2 9 32 18 19 18 19 18 19 2 8 32 2 8 32 2 8 32 1 11 33 1 11 33 1 11 33 1 10 33 1 10 33 1 10 33 18 39 40 18 39 40 18 39 40 17 20 17 20 22 42 22 42 16 20 16 20 16 20 23 43 23 43 23 47 23 47 4 22 4 22 4 20 4 -159.2133 76.4661 -41.7377 55.8325 -66.3832 174.4496 63.0066 -57.3353 -177.0005 0.6287 -179.6962 -59.7211 167.8393 56.3314 -179.7213 47.839 -63.6688 64.1059 -68.3337 -179.8416 52.3326 -67.0022 176.1037 162.4554 43.1206 -73.7736 -73.3458 167.3194 50.4252 -165.8634 -40.0673 77.3856 78.581 -155.6229 -38.17 -46.331 79.465 -163.0821 -64.4619 57.661 178.0331 58.2161 -179.6611 -59.2889 -174.6853 -52.5625 67.8097 61.9386 -176.7819 -55.9352 -174.5438 -53.2644 67.5824 -53.7708 67.5086 -171.6446 -36.3812 81.1877 -157.6903 -164.0175 -46.4486 74.6734 75.0086 -167.4225 -46.3004 -57.2525 172.6521 56.0005 178.8154 48.7201 -67.9316 61.4222 -68.6732 174.6752 175.0753 54.0611 -63.6803 -64.7501 174.2357 56.4943 53.1168 -67.8974 174.3612 -71.9949 52.7797 171.2358 57.3651 -177.8604 -59.4042 174.1064 -61.1191 57.3371 -18.9182 164.4015 -147.8051 35.5146 96.8858 -79.7945 70.7755 -50.5994 -170.3553 -168.7482 69.8768 -49.879 -53.5925 -174.9674 65.2767 -91.7415 146.1005 20.7979 141.0521 18.894 -106.4086 24.1041 -98.0539 136.6435 -111.117 10.4707 134.6372 130.1608 -108.2516 15.9149 10.9489 132.5366 -103.2969 49.0118 -71.6852 172.2105 170.5568 49.8597 -66.2445 -71.839 167.464 51.3597 3.7507 -177.0207 -179.4758 -0.2471 177.1124 -3.0947 0.332 -179.8751 -18.8583 161.9023 101.7827 -77.4567 -142.5096 38.2511 -0.0644 179.7378 179.1909 -1.0069 -0.0964 179.8953 -179.8929 0.0989 179.9731 0.3069 0.1728 -179.4934 -179.9117 -0.2257 0.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.1054999999997 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48BrOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113406 0.000000 3.634842 5.113432 0.000000 11.490343 6.426659 11.017262 0.000000 4.058465 3.115185 2.464842 8.582043 0.000000 3.748244 3.667645 3.643467 7.934598 1.542897 0.000000 5.189217 3.084804 4.948479 6.470353 2.552396 1.530165 0.000000 6.093516 2.436308 5.421781 5.710890 3.011048 2.500636 1.560636 0.000000 5.158046 2.438594 3.261035 8.046946 1.540240 2.499896 2.992833 2.589285 0.000000 2.867547 4.599799 1.417214 10.004513 1.545481 2.349584 3.775979 4.336150 2.594579 0.000000 2.877592 4.931953 3.642119 9.050194 2.410865 1.528229 2.645685 3.945680 3.778848 2.474255 0.000000 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5.430656 1.793299 0.000000 5.621049 3.365715 2.690000 9.633534 2.189704 3.554807 4.165704 4.538825 2.783818 2.844284 3.986053 3.621633 3.701212 5.617237 1.107198 5.737606 6.452531 6.558117 6.426891 7.805712 3.650885 7.694291 8.308160 4.332503 3.794737 5.125823 3.728691 2.507237 3.734474 3.876340 5.084442 4.456218 3.723969 5.793921 6.215664 1.770164 1.791300 0.000000 7.583332 4.604447 7.701290 5.310515 5.268787 4.229541 2.849426 3.575489 5.679816 6.512130 4.741019 4.766197 6.222347 2.168969 5.287429 3.166990 1.110494 2.157348 4.383529 2.937719 5.970300 4.829983 4.233083 4.806879 2.555686 4.272990 6.208636 6.547480 6.966869 4.444798 4.818120 5.536089 6.750160 2.432953 3.086906 4.608649 5.387272 6.294531 0.000000 7.752365 5.675989 8.483360 5.040355 6.057924 4.754632 3.490379 3.961710 6.344571 7.140354 5.285956 5.438031 6.790982 2.190152 6.466341 3.402313 1.107136 2.166723 4.552689 2.686826 7.069956 4.838345 4.066151 4.956246 3.734084 4.241654 6.590568 7.341462 7.360280 5.281010 5.040773 6.023207 7.486211 2.564958 2.481427 5.943402 6.609613 7.502847 1.773312 0.000000 4.177036 5.328434 0.991258 11.372283 2.791986 3.994743 5.215006 5.793315 3.744732 2.015194 3.830862 5.088980 2.709553 6.467710 2.617785 7.223767 7.653452 8.002641 8.042696 9.364813 5.692303 9.395789 9.990252 4.478895 5.168786 6.028092 4.193870 3.564762 2.864455 3.981563 4.792968 5.852430 2.443494 6.423290 6.846648 3.692239 2.564456 2.257969 7.627687 8.581889 0.000000 8.720218 3.051000 7.440715 4.552846 5.233244 5.189815 4.266247 2.775273 4.110435 6.572813 6.704681 2.685414 7.439635 4.969575 5.785424 2.180846 4.753666 3.434766 1.095401 3.889659 3.508770 2.148550 3.409028 5.167265 4.528817 3.060590 4.277572 4.546507 6.514462 7.038785 7.182491 2.054235 8.262050 6.037614 5.029943 5.194780 6.727174 6.174028 5.267659 5.512859 7.762781 0.000000 9.879874 5.897137 9.970601 2.738654 7.407856 6.427912 4.934582 4.750352 7.281505 8.741872 7.288191 5.967097 8.713123 4.179877 7.653282 3.449014 2.703797 2.175272 3.894138 1.099729 7.020716 3.440083 2.179348 6.656178 4.943141 5.195884 7.608293 8.117102 8.952753 7.226399 7.263361 6.253393 9.407783 4.831262 4.473270 6.869446 8.015311 8.539152 2.955056 2.480374 10.049350 4.989372 0.000000 8.856821 2.129690 6.395813 6.784165 4.766820 5.530700 5.031544 3.973387 3.596567 6.071938 6.898561 2.711057 7.228313 6.310576 4.730287 4.151821 6.353231 5.386439 3.670268 6.052298 1.110944 4.595354 5.724353 5.857638 4.844437 4.603717 4.233508 3.294248 6.281301 7.031945 7.734642 2.342975 7.768813 7.151631 6.699440 4.149997 5.784999 4.611911 6.458810 7.365743 6.508607 2.948062 7.074505 0.000000 7.907210 2.144355 4.989041 8.185697 3.821508 4.973880 4.881103 4.272106 2.951473 4.958264 6.110369 2.810762 6.165635 6.360940 3.471438 4.950402 6.711396 6.111856 4.934465 7.037567 1.110026 6.043010 7.012276 5.465808 4.572195 4.934212 3.823319 2.287803 5.355651 6.167035 7.090156 2.960770 6.525971 6.995350 6.853205 3.116696 4.507480 3.049535 6.687741 7.798852 4.965133 4.342048 7.983211 1.806106 0.000000 9.000161 2.058262 6.407780 7.138525 4.806222 5.606489 5.036487 4.455699 4.138137 6.185074 6.732497 3.370160 7.133954 6.327369 4.198836 4.617131 6.269599 5.549266 4.480700 6.219241 1.101610 5.291108 6.109992 6.242875 4.467155 5.361972 5.076484 3.829369 6.689631 6.580618 7.651890 3.570617 7.462368 6.984685 6.982015 3.396727 5.088751 4.054648 6.061991 7.334341 6.244112 4.136314 7.093491 1.803932 1.801919 0.000000 10.895747 5.026295 9.853636 2.605471 7.521912 7.252104 6.027701 4.760136 6.547013 8.927881 8.670200 5.043652 9.627477 6.268776 7.906766 3.472487 5.462907 3.937118 2.189275 3.429567 5.370637 1.093755 2.168558 7.270815 6.148828 5.071328 6.740522 6.983743 8.909998 8.875304 9.012617 4.538891 10.431320 7.319277 6.341150 7.133431 8.752173 8.360958 5.900093 5.906497 10.105458 2.494308 4.337030 4.743943 6.376114 5.597802 0.000000 11.929343 6.998401 11.666146 0.989285 9.108018 8.341851 6.849509 6.244500 8.656282 10.523587 9.395592 7.171411 10.725986 6.348898 9.337264 4.725447 4.957325 3.949497 4.409944 2.540664 7.782369 3.244436 1.986922 8.494981 6.836858 6.642889 8.946454 9.344490 10.658749 9.378468 9.457988 7.136399 11.455218 7.122784 6.528395 8.465946 9.861085 10.076229 5.187939 4.814453 11.781884 5.356403 2.376839 7.551236 8.850626 7.759137 3.576285 0.000000 0.4357768 0.1000024 0.0869472 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= 271 271 271 272 272 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 87696 LenC2= 15747 LenP2D= 49945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 4.04D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 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= 271 271 271 271 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -976.338897921284 -976.451351269396 -0.112453348112 -976.747158840531 -0.295807571135 -976.756952906907 -0.009794066376 -976.766292856009 -0.009339949102 -976.767505533391 -0.001212677382 -976.767566386511 -0.000060853120 -976.767574592295 -0.000008205784 -976.767574952785 -0.000000360490 -976.767575038674 -0.000000085889 -976.767575050613 -0.000000011939 -976.767575051403 -0.000000000790 -976.767575051486 -0.000000000083 -976.767575051473 0.000000000014 -976.767575051 14 9.643666976823e+02 -6.359119175488e+03 2.374029622829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=796403275. IVT= 258901 IEndB= 258901 NGot= 939524096 MDV= 154333565 LenX= 154333565 LenY= 154254163 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.52917833e-01 2.18889542e-01 8.56113316e-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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018924140 0.017223014 -0.016999715 0.017648230 0.008732167 0.019098707 -0.022559457 -0.022716291 -0.016224363 0.032214841 -0.012445284 -0.003297389 0.011660120 -0.004319498 -0.003871470 0.008699654 -0.001469055 0.007946666 -0.001974674 0.003445191 -0.009956596 -0.003273396 -0.000221616 0.008729074 -0.005373960 0.013501629 -0.009965020 0.009220454 -0.001651674 0.011064293 0.006359968 0.004713516 0.005316843 -0.009138509 0.013086812 -0.010133584 0.012486073 0.006335250 0.002426532 0.001163140 -0.002095500 0.002326856 -0.001987032 0.006535283 0.000262169 -0.007946366 -0.003737913 -0.001107489 -0.000696662 0.003410862 -0.001872751 0.001430029 0.001170802 0.003549487 0.001367000 0.000470231 0.001069590 -0.011007566 0.004226303 -0.000350233 0.005981287 -0.018168085 0.015817571 0.001723449 -0.017284986 -0.010045968 -0.016564441 0.004574463 0.001460529 -0.000574393 -0.002848247 -0.007877234 0.001405238 -0.004131577 0.006277835 -0.006973889 0.001426825 -0.007097823 -0.001407665 0.002849527 -0.007604245 0.001822191 -0.007530252 0.001785452 -0.001878555 -0.000247526 -0.003192033 0.000447260 0.000747229 0.007540531 -0.003186023 0.004285527 -0.000852562 0.004865402 -0.005933576 -0.010010555 -0.004871587 -0.003364304 0.002751392 -0.005215272 0.003969712 0.003209097 -0.000613829 0.001453926 -0.007525154 0.007137278 -0.001623738 -0.001464984 -0.006225697 0.006173892 0.004589081 -0.001593787 -0.005678734 -0.001993728 -0.000735645 0.001717942 0.007888334 0.005359346 0.005461393 0.001308559 -0.003602927 -0.001303799 0.015235982 -0.004146906 -0.005081092 -0.001291349 0.002335759 0.007215410 0.003351309 -0.000637853 -0.005055280 -0.009629124 -0.011051760 -0.003153578 -0.001552910 0.004746356 -0.001687632 0.004978888 0.005421905 -0.002507080 -0.000953245 0.008667012 0.011529409 0.006884745 0.032214841 0.008142689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.790530911991 -976.790534869581 -0.000003957590 -976.790534853723 0.000000015857 -976.790534893916 -0.000000040193 -976.790534897056 -0.000000003140 -976.790534897900 -0.000000000844 -976.790534897936 -0.000000000037 -976.790534898 7 9.630047318237e+02 -6.303229201647e+03 2.346961057319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=796403275. IVT= 258901 IEndB= 258901 NGot= 939524096 MDV= 154333565 LenX= 154333565 LenY= 154254163 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= 39621 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 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0.92811 0.88790 0.81961 0.10507 0.15580 0.22703 1.17446 0.81399 0.77406 0.32450 0.75329 0.93217 0.84250 -0.00973 -0.03213 0.13318 0.51518 0.25548 0.51502 0.22104 0.51148 0.27436 0.51127 0.27399 0.51331 0.25695 0.51541 0.19736 0.51284 0.24622 0.51187 0.22407 0.51922 0.30141 0.51241 0.19278 0.51636 0.26466 0.51366 0.26735 0.50649 0.20412 0.51379 0.27296 0.50988 0.27655 0.51117 0.26418 0.51390 0.26144 0.48921 0.17373 0.51960 0.26883 0.51439 0.26259 0.51239 0.28533 0.51390 0.28264 0.51374 0.24983 0.51215 0.23929 0.48572 0.16296 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 Br O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.033412 -0.286684 -0.421095 -0.438268 0.395071 -0.109547 -0.107588 -0.234237 -0.584854 -0.189543 -0.558128 -0.045224 -0.526974 -0.507500 -0.853449 0.300378 -0.593311 0.320848 -0.337827 -0.593732 -0.507400 -0.416750 0.293701 0.229340 0.263941 0.214162 0.214742 0.229737 0.287232 0.240937 0.264061 0.179371 0.294813 0.218981 0.218990 0.289394 0.213246 0.213565 0.224652 0.224661 0.337059 0.211571 0.223020 0.202280 0.203456 0.236427 0.248560 0.351326 0.00000 7.84238539e-01 -6.23485082e-02 1.02562346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9933 -0.1585 2.6069 3.2855 -174.6145 -138.4018 -145.2608 14.2476 -8.5868 4.9664 -21.8555 14.3572 7.4982 14.2476 -8.5868 4.9664 335.4331 -100.2717 30.2567 112.1450 20.2323 123.1159 49.4331 -24.4213 21.8722 19.1689 -10877.3898 -2476.9997 -721.0332 994.4486 -309.6895 470.4358 58.9074 -156.8393 75.6221 -2109.5878 -1751.6388 -532.7478 91.0391 -85.1662 133.4030 0 -976.7905349 9.339E-9 9.326E-6 -16.2490211,10.6742598,5.5747614,10.5927315,-6.3840456,3.692418 C01 [X(C19H25Br1O3)] 0.7842385 -0.0623485 1.0256235 @ -0.000004078 -0.000013504 -0.000001104 0.000005934 0.000002455 0.000033583 0.000010344 -0.000016365 0.000007389 -0.000006496 0.000011860 -0.000000887 0.000015855 -0.000005708 0.000004638 0.000000976 -0.000012566 -0.000015524 0.000000332 0.000003097 -0.000000932 -0.000017095 -0.000019167 0.000000839 0.000014781 -0.000009119 0.000012125 -0.000026298 0.000012079 0.000014966 -0.000012680 -0.000004034 0.000015597 -0.000013939 0.000024998 -0.000030459 0.000002546 -0.000014194 -0.000029356 -0.000006627 -0.000000317 -0.000010846 0.000002436 -0.000002731 -0.000003734 0.000012875 0.000010729 0.000008656 0.000003658 0.000006284 -0.000006723 -0.000005327 0.000001993 -0.000007831 0.000000668 -0.000005996 -0.000003791 0.000003278 0.000008577 -0.000005039 0.000004065 -0.000014984 -0.000009452 0.000002676 0.000012348 0.000004091 0.000009352 -0.000002155 -0.000004448 -0.000000101 -0.000005630 0.000000237 0.000000671 0.000005314 -0.000002651 0.000000460 0.000001771 -0.000001449 -0.000002382 -0.000008760 0.000000111 0.000002647 -0.000008348 0.000008214 0.000001102 -0.000009745 0.000000168 0.000000265 0.000005131 -0.000005997 -0.000001150 -0.000001617 -0.000012253 -0.000002359 -0.000004694 0.000010145 0.000001334 -0.000006886 0.000004067 -0.000004413 0.000004268 -0.000007907 -0.000003273 -0.000000982 -0.000009081 0.000000179 0.000003836 0.000006153 -0.000001810 0.000004466 0.000005955 0.000003526 0.000002975 0.000006761 -0.000004811 0.000005770 -0.000006314 -0.000005120 0.000005079 -0.000009714 -0.000003139 0.000000154 -0.000000906 0.000004822 0.000001048 0.000004171 -0.000004832 0.000010841 -0.000007390 0.000008068 0.000006422 0.000018628 0.000004794 0.000005027 0.000015079 0.000007445 0.000002116 0.000017401 0.000002264 0.000000600 0.000002474 -0.000001423 0.000008267 -0.000007659 356.1054999999997 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48BrOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000067098 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1054999999997 0 1 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48BrOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7400.inp" -scrdir="/scratch/" chk=000067098-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 000067098 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000093 0.081602 0.024967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.290212e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.4728328176 281 647 281 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1054999999997 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48BrOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.304722 0.000000 3.734721 5.314148 0.000000 11.696965 6.435036 11.220469 0.000000 4.199034 3.181258 2.570802 8.694759 0.000000 3.882021 3.694799 3.753608 8.048870 1.560929 0.000000 5.326907 3.067926 5.083494 6.593196 2.580897 1.538384 0.000000 6.199970 2.437416 5.509790 5.793173 3.014437 2.498540 1.560500 0.000000 5.291752 2.532010 3.332923 8.099502 1.545772 2.522922 3.013421 2.585804 0.000000 2.990146 4.698232 1.459285 10.126306 1.567850 2.387185 3.823293 4.354077 2.619041 0.000000 2.997599 4.980151 3.761472 9.219795 2.447466 1.547637 2.682687 3.969352 3.819456 2.514751 0.000000 6.427705 1.475984 4.812718 6.583150 2.589461 2.949260 2.578794 1.554374 1.557945 3.983566 4.437282 0.000000 2.050935 5.550920 2.538286 10.465642 2.462635 2.429858 3.887326 4.880304 3.852143 1.566689 1.555741 4.936950 0.000000 5.718635 4.414393 6.321835 6.282965 3.969011 2.579213 1.541836 2.532466 4.455539 4.958489 3.196647 3.926412 4.647689 0.000000 5.115565 3.057445 2.941058 8.963530 1.552853 2.609139 3.165361 3.787749 2.549205 2.546350 3.041598 3.208131 3.106874 4.561661 0.000000 7.612521 2.943081 7.002510 4.258734 4.479758 3.889046 2.577808 1.536018 3.972153 5.873953 5.232241 2.593585 6.311645 2.917734 5.002222 0.000000 7.251688 4.592951 7.583353 5.007357 5.100784 3.920497 2.525246 3.023227 5.362449 6.293602 4.610465 4.429526 6.077649 1.541771 5.439441 2.579197 0.000000 8.024269 3.995045 7.863289 3.768439 5.297211 4.401511 2.914357 2.577528 5.116967 6.647120 5.468805 3.856473 6.778329 2.557737 5.686835 1.423712 1.527006 0.000000 8.730873 3.248672 7.779931 3.693624 5.383398 5.065194 3.893178 2.571690 4.519725 6.783037 6.500911 3.015218 7.439695 4.326742 5.876481 1.419934 3.859000 2.437220 0.000000 9.411598 4.985942 9.241272 2.478531 6.672384 5.818917 4.325085 3.873994 6.384923 8.050140 6.857529 5.005806 8.190858 3.844921 6.980515 2.458056 2.529289 1.417478 2.794432 0.000000 8.258110 1.460143 5.707207 7.115351 4.075238 4.931477 4.499259 3.749190 3.177745 5.424589 6.174956 2.458431 6.497249 5.870313 3.777575 4.132660 5.999786 5.257579 4.012365 6.068788 0.000000 10.019486 4.415634 9.167030 2.405716 6.741158 6.338508 5.043693 3.879047 5.917258 8.160996 7.707556 4.394884 8.745272 5.202245 7.135914 2.477112 4.369496 2.843431 1.405968 2.442968 5.031117 0.000000 10.321423 5.163745 9.823663 1.409052 7.294814 6.651734 5.212036 4.385634 6.724752 8.718316 7.856497 5.227281 9.072787 5.001093 7.616058 2.850677 3.839995 2.460717 2.426738 1.410322 5.977133 1.411995 0.000000 3.627613 4.261020 4.001580 8.166768 2.153128 1.115887 2.141333 2.621997 2.668841 2.565765 2.143807 3.173730 2.735208 2.847431 3.526952 4.027767 4.257160 4.624461 5.112240 6.012295 5.436771 6.397538 6.776227 0.000000 5.895989 2.734856 5.239378 6.613564 2.796015 2.180188 1.109529 2.183487 3.345363 4.165968 3.019738 2.817218 4.201897 2.157238 2.785881 2.883034 2.678098 3.086234 4.120278 4.389797 4.144888 5.176249 5.280217 3.069244 0.000000 5.866989 3.367023 5.575068 6.177985 3.291535 2.635178 2.149664 1.115681 2.764042 4.337324 4.087458 2.130145 4.881265 2.781197 4.411815 2.147544 3.501232 3.112907 2.980545 4.340516 4.531674 4.254158 4.803940 2.267548 3.068619 0.000000 5.038860 3.445806 3.544671 8.368112 2.180027 2.807242 3.457539 2.878306 1.110207 2.741460 4.085739 2.164473 3.999832 4.697215 3.497729 4.271677 5.712870 5.444434 4.752999 6.699267 4.045215 6.150310 7.001745 2.486082 4.063545 2.602775 0.000000 5.884374 2.749197 3.211744 8.729419 2.198445 3.500680 4.006048 3.536128 1.106917 2.998584 4.633778 2.195216 4.412988 5.496750 2.731429 4.780423 6.322273 5.987655 5.118380 7.184978 2.864128 6.476923 7.397726 3.709431 4.147204 3.781908 1.774965 0.000000 2.877018 5.110711 2.024751 10.221055 2.196952 2.748758 4.171204 4.446759 2.719979 1.103284 3.084679 4.119438 2.205230 5.200567 3.485239 5.978601 6.579962 6.833669 6.800063 8.219239 5.806737 8.189329 8.817693 2.450831 4.740999 4.159597 2.381101 3.154638 0.000000 3.808399 5.006331 4.179351 9.262751 2.878999 2.206933 2.903148 4.350250 4.323257 3.168288 1.107429 4.785205 2.193065 3.382369 2.887519 5.457699 4.577211 5.545909 6.755963 6.879582 6.193309 7.889794 7.937643 3.078820 2.835202 4.711618 4.814568 5.037675 3.956859 0.000000 2.880406 5.808075 4.643760 9.359685 3.421565 2.224940 3.118907 4.417387 4.650882 3.357581 1.100934 5.155847 2.218281 3.109839 4.128860 5.555128 4.576431 5.603914 6.881489 6.943651 7.080135 8.012861 8.034480 2.433060 3.622347 4.363950 4.742101 5.551461 3.684090 1.779591 0.000000 7.155662 2.107334 5.472857 6.432753 3.512816 3.899851 3.530765 2.189551 2.163320 4.739717 5.421766 1.114157 5.828512 4.715770 4.209452 2.839331 5.089840 4.245740 2.748221 5.208857 2.568906 4.085969 5.151599 3.890821 3.856558 2.428074 2.386374 2.527069 4.677394 5.854736 6.076823 0.000000 2.515987 6.084038 2.622318 11.222504 3.121883 3.308576 4.643780 5.730312 4.581580 2.225655 2.239214 5.682708 1.102468 5.409339 3.273712 7.121017 6.761390 7.533731 8.256090 8.929732 6.937254 9.545657 9.841854 3.788150 4.739289 5.858494 4.872842 4.972103 3.035641 2.389602 2.890519 6.620381 0.000000 5.372718 5.142460 6.366958 7.159663 4.246564 2.798706 2.189487 3.502591 5.054488 5.025600 2.832072 4.754862 4.375698 1.106738 4.693292 3.982033 2.178072 3.499054 5.399378 4.684744 6.592190 6.241548 5.936662 3.194405 2.551036 3.745632 5.333293 6.065477 5.377176 2.840700 2.544097 5.641113 5.006824 0.000000 5.566767 4.982820 6.548472 6.432691 4.314503 2.860422 2.180258 2.734232 4.641816 5.116444 3.531769 4.196559 4.847831 1.109727 5.207184 3.149625 2.188629 2.915050 4.444521 4.111801 6.395343 5.316417 5.173829 2.679343 3.079066 2.523915 4.618641 5.738035 5.126094 4.000783 3.233811 4.814340 5.742656 1.783005 0.000000 6.004168 2.308073 4.006584 8.099999 2.200448 2.910113 2.890185 3.408100 2.791599 3.514313 3.566805 2.877398 4.002708 4.279442 1.100302 4.367372 4.870014 4.995825 5.196318 6.198514 3.142767 6.363033 6.795219 3.887287 2.219719 4.256609 3.847739 3.020293 4.351768 3.269322 4.574651 3.902679 4.221466 4.524134 5.057095 0.000000 4.820243 4.017745 3.110100 9.581160 2.227978 2.887921 3.550615 4.515377 3.531383 2.764906 2.730129 4.195308 2.778579 4.719148 1.106836 5.692677 5.655641 6.165781 6.704094 7.466090 4.794894 7.916499 8.247959 3.883299 3.095986 5.114047 4.369420 3.774141 3.832114 2.276963 3.791500 5.240522 2.639174 4.587799 5.430656 1.793299 0.000000 5.621050 3.365715 2.690000 9.633534 2.189704 3.554808 4.165704 4.538826 2.783819 2.844285 3.986054 3.621633 3.701212 5.617237 1.107198 5.737606 6.452531 6.558117 6.426891 7.805712 3.650885 7.694290 8.308159 4.332504 3.794737 5.125823 3.728692 2.507237 3.734474 3.876340 5.084443 4.456218 3.723970 5.793921 6.215664 1.770164 1.791300 0.000000 7.583333 4.604448 7.701290 5.310515 5.268788 4.229542 2.849427 3.575489 5.679817 6.512131 4.741019 4.766198 6.222348 2.168970 5.287430 3.166991 1.110495 2.157348 4.383530 2.937718 5.970301 4.829983 4.233083 4.806880 2.555686 4.272991 6.208637 6.547480 6.966869 4.444798 4.818120 5.536089 6.750161 2.432954 3.086906 4.608649 5.387273 6.294532 0.000000 7.752365 5.675988 8.483359 5.040355 6.057923 4.754632 3.490378 3.961709 6.344571 7.140353 5.285955 5.438031 6.790982 2.190152 6.466341 3.402313 1.107135 2.166723 4.552689 2.686826 7.069955 4.838345 4.066151 4.956245 3.734083 4.241654 6.590567 7.341461 7.360279 5.281010 5.040773 6.023206 7.486210 2.564958 2.481426 5.943402 6.609612 7.502847 1.773312 0.000000 4.177036 5.328434 0.991258 11.372283 2.791985 3.994743 5.215006 5.793315 3.744732 2.015193 3.830862 5.088980 2.709553 6.467709 2.617784 7.223767 7.653452 8.002641 8.042696 9.364812 5.692303 9.395788 9.990252 4.478895 5.168787 6.028092 4.193870 3.564762 2.864454 3.981563 4.792968 5.852429 2.443494 6.423289 6.846648 3.692239 2.564456 2.257969 7.627688 8.581888 0.000000 8.720218 3.051001 7.440716 4.552846 5.233244 5.189816 4.266247 2.775273 4.110435 6.572813 6.704681 2.685415 7.439636 4.969574 5.785425 2.180845 4.753666 3.434766 1.095400 3.889659 3.508770 2.148550 3.409028 5.167265 4.528817 3.060590 4.277572 4.546507 6.514461 7.038786 7.182491 2.054236 8.262050 6.037614 5.029943 5.194780 6.727174 6.174028 5.267660 5.512859 7.762781 0.000000 9.879874 5.897136 9.970600 2.738654 7.407855 6.427912 4.934581 4.750351 7.281505 8.741872 7.288190 5.967097 8.713123 4.179876 7.653282 3.449013 2.703797 2.175271 3.894138 1.099729 7.020715 3.440083 2.179348 6.656177 4.943140 5.195884 7.608293 8.117101 8.952752 7.226399 7.263360 6.253393 9.407783 4.831262 4.473269 6.869446 8.015311 8.539152 2.955055 2.480374 10.049349 4.989372 0.000000 8.856821 2.129690 6.395813 6.784165 4.766820 5.530700 5.031544 3.973387 3.596567 6.071939 6.898561 2.711058 7.228313 6.310576 4.730287 4.151821 6.353231 5.386438 3.670267 6.052298 1.110944 4.595353 5.724352 5.857639 4.844437 4.603718 4.233508 3.294249 6.281301 7.031945 7.734642 2.342975 7.768813 7.151631 6.699440 4.149998 5.784999 4.611911 6.458811 7.365742 6.508607 2.948062 7.074504 0.000000 7.907210 2.144355 4.989041 8.185697 3.821509 4.973881 4.881103 4.272107 2.951474 4.958264 6.110370 2.810762 6.165635 6.360940 3.471439 4.950402 6.711397 6.111856 4.934464 7.037567 1.110025 6.043009 7.012275 5.465808 4.572196 4.934212 3.823319 2.287803 5.355651 6.167036 7.090157 2.960770 6.525972 6.995350 6.853206 3.116697 4.507480 3.049535 6.687742 7.798852 4.965133 4.342048 7.983210 1.806106 0.000000 9.000162 2.058262 6.407780 7.138525 4.806222 5.606489 5.036487 4.455700 4.138137 6.185074 6.732497 3.370161 7.133954 6.327369 4.198836 4.617131 6.269600 5.549266 4.480700 6.219241 1.101610 5.291108 6.109991 6.242876 4.467155 5.361972 5.076484 3.829369 6.689630 6.580618 7.651891 3.570617 7.462368 6.984685 6.982015 3.396727 5.088751 4.054647 6.061992 7.334340 6.244112 4.136314 7.093491 1.803932 1.801919 0.000000 10.895747 5.026295 9.853636 2.605471 7.521912 7.252104 6.027700 4.760135 6.547013 8.927881 8.670200 5.043652 9.627477 6.268775 7.906766 3.472486 5.462907 3.937118 2.189275 3.429567 5.370637 1.093755 2.168558 7.270815 6.148828 5.071329 6.740521 6.983742 8.909998 8.875304 9.012617 4.538891 10.431320 7.319277 6.341150 7.133431 8.752173 8.360958 5.900094 5.906497 10.105457 2.494308 4.337030 4.743942 6.376114 5.597802 0.000000 11.929343 6.998400 11.666145 0.989284 9.108018 8.341851 6.849508 6.244499 8.656282 10.523587 9.395591 7.171411 10.725985 6.348898 9.337264 4.725446 4.957324 3.949496 4.409945 2.540664 7.782369 3.244436 1.986922 8.494981 6.836857 6.642889 8.946453 9.344489 10.658749 9.378468 9.457988 7.136399 11.455218 7.122784 6.528395 8.465946 9.861085 10.076229 5.187939 4.814453 11.781883 5.356403 2.376839 7.551235 8.850626 7.759136 3.576285 0.000000 C19H25BrO3 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 0 356.1054999999997 AuxInfo=1/0/N:15,21,17,22,14,19,20,11,9,18,23,16,7,6,13,12,8,10,5,1,4,3,2/CRV:4.3,6.3,7.3,10.3,11.3,12.3/rA:48BrOOOCCCCCCCCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s3s5;s6;s2s8s9;s1s10s11;s7;s5;s8;s14;s16s17;s16;s18;s2;s19;s4s20s22;s6;s7;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s17;s3;s19;s20;s21;s21;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4357768 0.1000024 0.0869472 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= 17578 NPrTT= 87696 LenC2= 15747 LenP2D= 49945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 4.04D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 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= 271 271 271 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -976.391320581876 -976.487799621073 -0.096479039197 -976.766199040943 -0.278399419870 -976.778251357498 -0.012052316555 -976.789047568321 -0.010796210823 -976.790415251927 -0.001367683606 -976.790489937605 -0.000074685678 -976.790500301613 -0.000010364009 -976.790500881709 -0.000000580096 -976.790500980139 -0.000000098430 -976.790500996636 -0.000000016497 -976.790500997976 -0.000000001340 -976.790500998082 -0.000000000106 -976.790500998073 0.000000000009 -976.790500998 14 9.630048947229e+02 -6.303229186687e+03 2.346960958148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=796403743. IVT= 259369 IEndB= 259369 NGot= 939524096 MDV= 154333097 LenX= 154333097 LenY= 154253695 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523331 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=796158600. 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 146 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.69D+02 9.71D+00. AX will form 146 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D+02 2.87D+00. 144 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.67D-01 4.76D-02. 144 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.34D-04 9.65D-04. 82 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.43D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.14D-12 3.26D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.01D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.298 -4.000 212.919 -3.739 -11.972 164.739 440.241 -11.067 367.869 -14.249 -35.554 319.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6764.300S 2017-05-30T12:01:12.000+02:00 -18.78873 -18.76733 -18.76327 -9.96196 -9.96170 -9.95979 -9.95581 -9.93943 -9.91974 -9.91223 -9.91184 -9.90977 -9.90795 -9.90500 -9.90404 -9.90209 -9.90116 -9.90113 -9.90024 -9.89719 -9.89671 -9.88842 -0.96526 -0.93829 -0.93307 -0.79997 -0.78208 -0.74979 -0.72976 -0.71333 -0.69315 -0.67308 -0.66289 -0.64612 -0.62847 -0.62582 -0.60703 -0.57618 -0.56056 -0.55044 -0.52805 -0.51882 -0.50498 -0.49036 -0.47752 -0.46051 -0.44708 -0.43660 -0.42660 -0.42535 -0.41933 -0.40656 -0.40060 -0.39179 -0.38800 -0.38549 -0.38159 -0.37266 -0.36353 -0.35765 -0.35500 -0.35354 -0.34455 -0.34150 -0.33465 -0.32972 -0.32494 -0.32264 -0.31548 -0.30739 -0.30417 -0.29828 -0.29074 -0.28393 -0.28220 -0.27117 -0.26989 -0.26460 -0.25109 -0.23994 -0.23485 -0.22215 -0.21662 -0.20310 -0.18723 -0.05885 -0.03554 -0.01984 0.02505 0.03278 0.03440 0.04388 0.05491 0.05768 0.07464 0.08209 0.08509 0.08683 0.09242 0.09765 0.10404 0.10436 0.10722 0.11118 0.11936 0.12215 0.12816 0.12917 0.13258 0.13988 0.14492 0.14751 0.15459 0.16154 0.16267 0.16534 0.17258 0.17491 0.17860 0.18121 0.18997 0.19128 0.19698 0.19952 0.20451 0.20775 0.21213 0.21987 0.22575 0.22842 0.23663 0.23844 0.24453 0.25431 0.26044 0.26425 0.27150 0.28029 0.28155 0.28619 0.28778 0.30033 0.30824 0.31871 0.31959 0.32459 0.32770 0.33911 0.34072 0.34220 0.35453 0.35758 0.36441 0.36826 0.37337 0.37777 0.38605 0.38850 0.39575 0.40164 0.41201 0.41291 0.41696 0.42125 0.42647 0.43448 0.43605 0.44056 0.44203 0.44799 0.44936 0.45739 0.46590 0.47406 0.48001 0.48807 0.49900 0.51596 0.51908 0.52383 0.53000 0.53201 0.54289 0.55105 0.56021 0.56635 0.58104 0.59062 0.59965 0.62348 0.62877 0.63639 0.64481 0.65700 0.66869 0.69218 0.70512 0.71841 0.72969 0.74896 0.77541 0.78964 0.79572 0.80949 0.82491 0.85210 0.86347 0.87207 0.88442 0.90063 0.90760 0.91824 0.92513 0.93734 0.93931 0.94313 0.96578 0.97779 0.98978 0.99997 1.00478 1.02479 1.04012 1.04530 1.05365 1.05760 1.07577 1.08079 1.08572 1.09497 1.10497 1.10858 1.12075 1.12394 1.13359 1.15111 1.15941 1.17937 1.20583 1.22682 1.22923 1.23704 1.26210 1.27346 1.29494 1.32400 1.34353 1.35259 1.38324 1.43627 1.44639 1.48298 1.52833 1.59089 1.64290 1.73050 1.79073 1.82773 6.83098 22.33225 22.47141 22.51869 22.54449 22.56717 22.58196 22.60137 22.61597 22.61702 22.65284 22.67384 22.68836 22.70025 22.70131 22.73199 22.73576 22.75060 22.76663 22.81178 41.52321 41.54718 41.56116 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 Br O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.033363 -0.286544 -0.421083 -0.438301 0.395633 -0.109773 -0.107637 -0.234165 -0.585418 -0.189533 -0.557794 -0.045433 -0.527118 -0.507607 -0.853442 0.300130 -0.593071 0.320920 -0.337662 -0.593924 -0.507640 -0.416646 0.293920 0.229328 0.263969 0.214149 0.214877 0.229902 0.287175 0.240841 0.263982 0.179400 0.294796 0.218986 0.218969 0.289378 0.213202 0.213534 0.224599 0.224633 0.337060 0.211519 0.223059 0.202341 0.203535 0.236484 0.248527 0.351307 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 Br O O O C C C C C C C C C C C C C C C C C C C -0.033363 -0.286544 -0.084023 -0.086994 0.395633 0.119554 0.156333 -0.020017 -0.140640 0.097642 -0.052971 0.133967 -0.232322 -0.069652 -0.137329 0.300130 -0.143839 0.320920 -0.126143 -0.370865 0.134720 -0.168119 0.293920 0.00000 -8.52799394e-01 3.60363128e-02 9.70257724e-01 2.93298477e+02 -4.00001157e+00 2.12919422e+02 -3.73934193e+00 -1.19718565e+01 1.64739180e+02 -0.4397 -0.0007 -0.0005 -0.0005 4.7564 9.3919 21.1274 36.6990 46.0914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1142 36.6914 46.0778 58.7253 69.6119 97.6013 128.6297 141.8607 157.0990 168.6828 187.9392 210.1750 212.8245 232.0125 240.7439 244.8333 275.1452 291.7361 306.2730 313.8047 329.5519 337.7415 349.0857 360.2944 363.5691 395.7522 408.3165 441.1829 447.0709 459.0078 487.0688 513.9151 524.6932 554.3655 562.9901 586.0239 615.6085 634.0802 655.0574 696.7626 720.9328 732.9688 748.9319 789.9371 810.9057 829.6139 842.3770 858.8642 864.4110 897.0960 907.9208 920.6646 926.1157 950.4411 966.5289 975.1428 990.0119 1006.5905 1016.0060 1026.7724 1036.8483 1041.4107 1053.3413 1076.5242 1094.9543 1105.1046 1112.3870 1121.2145 1128.8739 1135.9176 1139.3348 1142.9871 1153.6688 1167.3479 1175.1336 1181.9841 1191.6727 1201.9806 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