Gaussian 09 GINC-KIMIK2031 CBGUSER 000030596 EM64L-G09RevD.01 30-Apr-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 360.2350999999997 0 1 AuxInfo=1/0/N:23,21,19,28,26,27,24,25,17,9,10,12,13,22,8,11,14,18,15,20,16,7,6,4,2,5,3,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OO1O1O1O1NNCCCCCCCC3C3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1;s9s11;s10s11;;s2s6s14;s3s6s7;s14;s4s7s14;s17;s1s5;s19;s20;s21;s22;s22;s24;s25;s26s27;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s17;s17;s7;s19;s19;s21;s21;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6757.inp" -scrdir="/scratch/" chk=000030596.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 000030596 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 17 17 17 19 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 11 20 15 16 18 20 8 15 16 16 18 42 9 10 29 12 30 31 13 32 33 12 13 34 35 36 37 38 15 17 18 39 19 40 41 21 43 44 22 23 45 46 24 25 47 48 49 26 50 27 51 28 52 28 53 54 1.426 1.3609 1.2316 1.234 1.2294 1.2212 1.4429 1.4037 1.4086 1.3932 1.3845 1.0164 1.5307 1.5302 1.097 1.5293 1.0977 1.0918 1.529 1.0945 1.0976 1.5284 1.5292 1.0972 1.0966 1.0968 1.0944 1.0978 1.5177 1.5278 1.5104 1.0993 1.5257 1.0972 1.0975 1.5285 1.0958 1.095 1.4847 1.5204 1.0963 1.0962 1.3798 1.38 1.0945 1.0946 1.0947 1.3949 1.0859 1.3949 1.0859 1.3947 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 11 8 8 15 16 16 18 6 6 6 9 9 10 8 8 8 12 12 30 8 8 8 13 13 32 1 1 1 12 12 13 9 9 9 11 11 35 10 10 10 11 11 37 15 15 15 17 17 18 2 2 6 3 3 6 14 14 14 19 19 40 4 4 7 17 17 17 21 21 43 1 1 5 19 19 19 23 23 45 20 20 24 21 21 21 47 47 48 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 20 15 16 16 18 42 42 9 10 29 10 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 13 34 13 34 34 11 35 36 35 36 36 11 37 38 37 38 38 17 18 39 18 39 39 6 14 14 6 7 7 19 40 41 40 41 41 7 14 14 21 43 44 43 44 44 5 22 22 23 45 46 45 46 46 24 25 25 47 48 49 48 49 49 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 115.98 117.7386 117.0467 124.8538 127.5755 116.0561 116.2867 110.7482 110.5042 110.0254 111.3887 107.1165 106.9253 111.6206 109.3989 113.9193 108.9433 107.0825 105.6084 111.592 112.556 109.4289 108.2718 109.0028 105.7764 108.7101 109.7955 108.389 111.607 108.3131 109.9517 112.1605 108.7055 109.1331 109.9435 109.4022 107.3735 112.13 108.621 108.5374 112.559 108.5955 106.1559 111.2753 114.9434 105.5253 110.8653 107.8218 105.8801 124.1623 121.75 114.0072 124.0164 120.7614 115.1654 111.2264 110.2025 109.8332 109.7902 109.3187 106.3466 122.7658 123.3209 113.7987 111.0593 110.6879 111.3482 108.6336 108.3529 106.6044 126.0439 110.6906 123.2655 111.4973 109.9001 109.8852 109.0092 109.193 107.254 118.8968 118.9077 122.1955 110.2477 111.0067 111.0188 108.0797 108.0645 108.3165 118.903 121.7669 119.3297 118.8961 122.5442 118.5557 120.0029 120.0072 119.9899 119.9996 120.0179 119.9824 120.0029 120.0008 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 15 15 15 16 16 16 8 8 16 16 8 8 15 15 18 18 42 42 16 16 42 42 6 6 6 10 10 10 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 1 1 1 13 13 13 34 34 34 1 1 1 12 12 12 34 34 34 17 17 18 18 39 39 15 15 15 18 18 18 39 39 39 15 15 17 17 39 39 14 14 14 40 40 40 41 41 41 17 17 17 43 43 43 44 44 44 1 1 5 5 19 19 19 45 45 45 46 46 46 20 20 25 25 20 20 24 24 22 22 50 50 22 22 51 51 24 24 52 52 25 25 53 53 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 20 20 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 12 13 34 5 22 9 10 29 9 10 29 2 14 2 14 3 7 3 7 3 6 3 6 4 14 4 14 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 11 35 36 11 35 36 11 35 36 11 37 38 11 37 38 11 37 38 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 2 6 2 6 2 6 19 40 41 19 40 41 19 40 41 4 7 4 7 4 7 21 43 44 21 43 44 21 43 44 23 45 46 23 45 46 23 45 46 24 25 24 25 47 48 49 47 48 49 47 48 49 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 54 178.5566 -59.0926 61.0286 -30.0131 150.0624 61.9088 -62.0112 -179.8586 -111.5341 124.546 6.6986 -9.4027 167.3741 163.4778 -19.7454 -4.8537 172.4152 -177.7789 -0.5099 -177.7362 4.8981 5.6985 -171.6672 -171.855 11.9215 4.7035 -171.5199 -177.9161 61.4345 -56.4858 -54.5045 -175.1539 66.9258 62.0959 -58.5535 -176.4737 178.1274 56.1556 -61.1469 54.5769 -67.3949 175.3026 -62.1401 175.8881 58.5857 53.999 175.7845 -67.3981 174.9144 -63.3002 53.5172 -71.3153 50.4701 167.2876 -54.134 -179.1669 65.8294 70.2759 -54.7569 -169.7606 -175.1084 59.8587 -55.145 68.1007 -52.9743 -170.6568 -53.1459 -174.2209 68.0966 -174.3229 64.602 -53.0805 -67.3965 55.437 172.6739 53.2174 176.0509 -66.7122 173.437 -63.7296 53.5074 -20.667 162.4693 -147.7266 35.4097 96.0158 -80.8479 -67.6901 54.3123 171.1542 61.5632 -176.4344 -59.5926 177.0389 -60.9587 55.8832 152.1494 -31.6511 24.8813 -158.9191 -91.7962 84.4033 178.7039 57.9476 -60.4482 56.4626 -64.2938 177.3105 -59.8395 179.4042 61.0084 -178.6203 -57.631 60.1687 -56.6594 64.3299 -177.8705 58.7822 179.7715 -62.4288 -150.0625 29.9022 30.0105 -150.0247 -179.967 -60.2329 60.31 58.5251 178.2592 -61.1979 -58.3536 61.3805 -178.0766 179.9827 0.2277 0.0191 -179.7359 -179.9847 0.7612 -0.0211 -179.2752 -0.0103 -179.9479 179.7508 -0.1868 0.0143 -179.8648 179.2985 -0.5806 0.0042 179.992 179.9417 -0.0704 -0.0062 -179.9941 179.873 -0.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 20508 LenP2D= 62078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.55D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00181 0.00370 0.00388 0.00422 0.00450 0.00502 0.00553 0.00675 0.00873 0.01077 0.01579 0.01673 0.01718 0.01842 0.01927 0.01984 0.02052 0.02135 0.02158 0.02158 0.02162 0.02165 0.02200 0.02247 0.02297 0.02396 0.02642 0.03369 0.03552 0.03589 0.03673 0.03898 0.03955 0.04193 0.04214 0.04330 0.04794 0.04872 0.04884 0.04893 0.04962 0.05009 0.05024 0.05553 0.05572 0.05600 0.05724 0.05822 0.05916 0.06120 0.06483 0.06655 0.06754 0.07877 0.07920 0.08003 0.08174 0.08192 0.08288 0.08352 0.08430 0.08662 0.09366 0.11648 0.12112 0.12277 0.12424 0.13786 0.15523 0.15727 0.15965 0.15996 0.16000 0.16011 0.16017 0.16024 0.16035 0.16146 0.16865 0.17558 0.19378 0.20525 0.21774 0.21910 0.21982 0.22007 0.22416 0.23274 0.23334 0.23559 0.24378 0.24921 0.24986 0.25178 0.25275 0.25643 0.26556 0.27309 0.28172 0.28421 0.28688 0.29248 0.29603 0.29745 0.30196 0.30330 0.30687 0.30881 0.31780 0.32507 0.33351 0.33691 0.33931 0.33950 0.33966 0.33987 0.34010 0.34046 0.34071 0.34075 0.34096 0.34123 0.34239 0.34277 0.34283 0.34302 0.34352 0.34373 0.34655 0.34808 0.34952 0.35265 0.35268 0.35277 0.35299 0.35924 0.38420 0.39400 0.40101 0.42551 0.42904 0.43397 0.44924 0.45348 0.46470 0.46928 0.47769 0.48764 0.50212 0.51669 0.53080 0.86945 0.89557 0.90838 0.94049 RFO step: Lambda=-4.92286353D-08. 1 2 0.00112896 0.00000086 0.00000047 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A100 A101 A102 A103 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 2.83568 2.64102 2.38416 2.37828 2.37706 2.37611 2.85382 2.67514 2.68428 2.66343 2.64975 1.93834 2.92726 2.92811 2.08941 2.92425 2.09145 2.08141 2.92250 2.08285 2.09065 2.90357 2.91461 2.08809 2.08793 2.09515 2.08813 2.09564 2.89200 2.96943 2.87286 2.09080 2.91768 2.08950 2.08997 2.92167 2.09665 2.09632 2.82085 2.91683 2.09555 2.09530 2.68197 2.68455 2.08838 2.09043 2.09064 2.66398 2.06950 2.66678 2.06770 2.67576 2.06998 2.67478 2.06990 2.07111 2.05544 2.10050 2.03013 2.15127 2.23344 2.00105 2.04861 1.95021 1.94063 1.81634 1.97195 1.88896 1.88722 1.92270 1.91057 1.92112 1.91669 1.90289 1.88956 1.92596 1.91496 1.91078 1.90939 1.91515 1.88717 1.84499 1.88815 1.88212 1.95205 1.95703 1.93464 1.94900 1.91637 1.92834 1.91411 1.88146 1.87272 1.94586 1.92454 1.92692 1.91527 1.88205 1.86708 1.91932 2.03764 1.85616 1.91843 1.85407 1.86774 2.12437 2.08879 2.06946 2.15084 2.09840 2.03374 2.00135 1.86882 1.86584 1.92121 1.91826 1.88400 2.11254 2.15493 2.01537 1.95140 1.92205 1.92192 1.90129 1.90088 1.86403 2.14996 1.94390 2.18932 1.96899 1.90471 1.90420 1.91283 1.91277 1.85695 2.06106 2.12595 2.09595 1.94254 1.93910 1.93880 1.88050 1.88055 1.87961 2.09452 2.07063 2.11804 2.08724 2.08936 2.10650 2.09371 2.09392 2.09555 2.09946 2.08854 2.09518 2.09545 2.09373 2.09400 2.61637 -1.57331 0.52014 -0.11205 3.03316 1.05768 -1.16344 3.09201 -2.13659 1.92548 -0.10226 0.04672 -3.05862 -3.03841 0.13944 0.04245 -3.07776 3.12968 0.00947 3.11525 -0.04704 -0.04119 3.07971 3.09940 -0.06927 -0.02700 3.08752 3.12507 1.01576 -1.05918 -0.95400 -3.06332 1.14494 1.13527 -0.97404 -3.04897 -3.11959 1.05846 -1.00998 0.95438 -1.15076 3.06399 -1.13589 3.04215 0.97372 0.95062 3.07766 -1.14330 3.05626 -1.09988 0.96234 -1.15928 0.96777 3.02999 -0.94605 -3.07813 1.14560 1.16242 -0.96965 -3.02911 -3.05304 1.09806 -0.96140 1.07775 -1.05060 -3.08417 -0.97328 -3.10163 1.14798 3.12417 0.99582 -1.03775 -1.05488 1.08253 3.11034 0.97008 3.10749 -1.14788 -3.11506 -0.97765 1.05017 -1.15324 1.95286 2.92928 -0.24780 0.84716 -2.32993 -1.13247 1.00433 3.01987 1.13411 -3.01227 -0.99673 -3.13421 -0.99740 1.01813 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0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00006 0.00003 0.00000 -0.00005 -0.00012 0.00015 0.00002 0.00001 0.00002 -0.00008 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00005 -0.00010 0.00005 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00003 0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00211 0.00213 0.00214 -0.00013 0.00002 -0.00030 -0.00026 -0.00029 -0.00010 -0.00006 -0.00009 0.00016 0.00023 -0.00005 0.00002 -0.00049 0.00011 -0.00029 0.00031 0.00006 -0.00052 0.00018 -0.00040 -0.00026 0.00034 -0.00038 0.00022 -0.00010 -0.00011 -0.00009 -0.00008 -0.00010 -0.00007 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00003 0.00006 -0.00002 -0.00003 0.00000 0.00004 0.00002 0.00005 0.00008 0.00006 0.00009 0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00001 -0.00007 -0.00009 -0.00004 0.00014 0.00017 0.00016 0.00003 0.00005 0.00004 0.00011 0.00014 0.00013 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 -0.00009 -0.00029 -0.00036 -0.00013 -0.00019 -0.00022 -0.00029 0.00039 0.00038 0.00037 0.00029 0.00028 0.00026 0.00032 0.00031 0.00030 0.00065 0.00003 0.00078 0.00017 0.00075 0.00013 0.00052 0.00052 0.00050 0.00051 0.00051 0.00049 0.00052 0.00052 0.00050 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00005 -0.00002 -0.00052 -0.00048 -0.00036 -0.00033 0.00027 0.00028 0.00027 0.00029 0.00030 0.00028 0.00026 0.00027 0.00026 0.00008 0.00008 0.00005 0.00006 -0.00007 -0.00009 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00004 0.00006 0.00005 2.83571 2.64103 2.38415 2.37828 2.37704 2.37610 2.85386 2.67511 2.68426 2.66343 2.64979 1.93834 2.92726 2.92806 2.08941 2.92421 2.09146 2.08142 2.92253 2.08287 2.09065 2.90353 2.91458 2.08809 2.08793 2.09514 2.08813 2.09564 2.89200 2.96947 2.87289 2.09078 2.91766 2.08951 2.08998 2.92169 2.09665 2.09632 2.82082 2.91685 2.09555 2.09529 2.68196 2.68453 2.08838 2.09043 2.09064 2.66398 2.06950 2.66679 2.06771 2.67576 2.06998 2.67478 2.06990 2.07111 2.05532 2.10049 2.03010 2.15133 2.23343 2.00107 2.04860 1.95018 1.94069 1.81627 1.97191 1.88901 1.88726 1.92272 1.91059 1.92113 1.91668 1.90288 1.88952 1.92595 1.91495 1.91084 1.90941 1.91515 1.88712 1.84487 1.88830 1.88214 1.95206 1.95704 1.93456 1.94897 1.91636 1.92837 1.91411 1.88145 1.87273 1.94587 1.92452 1.92694 1.91529 1.88206 1.86705 1.91929 2.03763 1.85621 1.91834 1.85412 1.86779 2.12437 2.08883 2.06942 2.15084 2.09842 2.03371 2.00138 1.86883 1.86581 1.92118 1.91828 1.88399 2.11254 2.15495 2.01537 1.95145 1.92206 1.92196 1.90126 1.90082 1.86403 2.14998 1.94387 2.18932 1.96893 1.90474 1.90421 1.91281 1.91281 1.85696 2.06108 2.12591 2.09597 1.94257 1.93909 1.93879 1.88049 1.88054 1.87961 2.09450 2.07065 2.11803 2.08725 2.08935 2.10650 2.09371 2.09393 2.09554 2.09944 2.08855 2.09519 2.09545 2.09372 2.09400 2.61847 -1.57118 0.52227 -0.11218 3.03317 1.05738 -1.16370 3.09172 -2.13669 1.92542 -0.10235 0.04688 -3.05839 -3.03845 0.13946 0.04196 -3.07765 3.12939 0.00978 3.11532 -0.04756 -0.04101 3.07930 3.09914 -0.06893 -0.02738 3.08774 3.12497 1.01564 -1.05926 -0.95409 -3.06342 1.14487 1.13524 -0.97409 -3.04899 -3.11958 1.05845 -1.00995 0.95443 -1.15073 3.06406 -1.13591 3.04212 0.97372 0.95066 3.07769 -1.14325 3.05633 -1.09982 0.96243 -1.15926 0.96777 3.03002 -0.94606 -3.07816 1.14561 1.16240 -0.96970 -3.02911 -3.05312 1.09797 -0.96144 1.07790 -1.05043 -3.08401 -0.97326 -3.10158 1.14802 3.12428 0.99596 -1.03762 -1.05487 1.08254 3.11033 0.97005 3.10746 -1.14794 -3.11512 -0.97771 1.05008 -1.15353 1.95250 2.92916 -0.24800 0.84694 -2.33021 -1.13208 1.00472 3.02024 1.13440 -3.01199 -0.99647 -3.13389 -0.99709 1.01843 -2.95897 0.20981 1.12324 -1.99116 -0.88299 2.28580 -3.12300 1.04386 -1.00730 1.05198 -1.06435 -3.11551 -1.02090 -3.13722 1.09480 -3.13504 -1.00442 1.01791 -1.00672 1.12389 -3.13696 1.02025 -3.13232 -1.10998 2.97830 -0.18580 -0.15942 2.95966 3.13932 -1.04820 1.04380 1.01326 3.10891 -1.08226 -1.01848 1.07718 -3.11400 3.12973 -0.00969 0.01025 -3.12917 -3.12373 0.00377 -0.00508 3.12242 -0.00723 3.13687 3.13213 -0.00695 -0.00306 3.13436 -3.13042 0.00701 -0.00091 -3.13791 3.13817 0.00117 0.00609 -3.14010 -3.13133 0.00567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006198 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336068e-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 R53 R54 R55 R56 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 17 17 17 19 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 11 20 15 16 18 20 8 15 16 16 18 42 9 10 29 12 30 31 13 32 33 12 13 34 35 36 37 38 15 17 18 39 19 40 41 21 43 44 22 23 45 46 24 25 47 48 49 26 50 27 51 28 52 28 53 54 1.5006 1.3976 1.2616 1.2585 1.2579 1.2574 1.5102 1.4156 1.4205 1.4094 1.4022 1.0257 1.549 1.5495 1.1057 1.5474 1.1067 1.1014 1.5465 1.1022 1.1063 1.5365 1.5423 1.105 1.1049 1.1087 1.105 1.109 1.5304 1.5714 1.5203 1.1064 1.544 1.1057 1.106 1.5461 1.1095 1.1093 1.4927 1.5435 1.1089 1.1088 1.4192 1.4206 1.1051 1.1062 1.1063 1.4097 1.0951 1.4112 1.0942 1.4159 1.0954 1.4154 1.0953 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 11 8 8 15 16 16 18 6 6 6 9 9 10 8 8 8 12 12 30 8 8 8 13 13 32 1 1 1 12 12 13 9 9 9 11 11 35 10 10 10 11 11 37 15 15 15 17 17 18 2 2 6 3 3 6 14 14 14 19 19 40 4 4 7 17 17 17 21 21 43 1 1 5 19 19 19 23 23 45 20 20 24 21 21 21 47 47 48 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 20 15 16 16 18 42 42 9 10 29 10 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 13 34 13 34 34 11 35 36 35 36 36 11 37 38 37 38 38 17 18 39 18 39 39 6 14 14 6 7 7 19 40 41 40 41 41 7 14 14 21 43 44 43 44 44 5 22 22 23 45 46 45 46 46 24 25 25 47 48 49 48 49 49 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 117.7681 120.3497 116.3178 123.2589 127.9667 114.6516 117.3767 111.7388 111.1901 104.0686 112.9847 108.2292 108.1298 110.1625 109.4675 110.072 109.8182 109.0276 108.2638 110.3496 109.7191 109.4796 109.3998 109.7302 108.1269 105.71 108.1829 107.8374 111.8445 112.1295 110.8467 111.6692 109.7998 110.4859 109.6702 107.7996 107.2991 111.4895 110.268 110.4046 109.7369 107.8336 106.976 109.9688 116.7483 106.3502 109.918 106.2305 107.0137 121.7174 119.6787 118.5716 123.2343 120.2296 116.5248 114.669 107.0757 106.9048 110.0772 109.9084 107.945 121.0395 123.4686 115.4724 111.807 110.1253 110.1181 108.936 108.9122 106.8013 123.1837 111.3771 125.4388 112.815 109.1317 109.1027 109.5968 109.5936 106.3953 118.0901 121.808 120.0893 111.2992 111.1024 111.0849 107.7445 107.7475 107.6936 120.0069 118.6382 121.3549 119.59 119.7116 120.6934 119.9606 119.9728 120.0664 120.2901 119.6643 120.0451 120.0604 119.9618 119.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 15 15 15 16 16 16 8 8 16 16 8 8 15 15 18 18 42 42 16 16 42 42 6 6 6 10 10 10 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 1 1 1 13 13 13 34 34 34 1 1 1 12 12 12 34 34 34 17 17 18 18 39 39 15 15 15 18 18 18 39 39 39 15 15 17 17 39 39 14 14 14 40 40 40 41 41 41 17 17 17 43 43 43 44 44 44 1 1 5 5 19 19 19 45 45 45 46 46 46 20 20 25 25 20 20 24 24 22 22 50 50 22 22 51 51 24 24 52 52 25 25 53 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 20 20 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 12 13 34 5 22 9 10 29 9 10 29 2 14 2 14 3 7 3 7 3 6 3 6 4 14 4 14 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 11 35 36 11 35 36 11 35 36 11 37 38 11 37 38 11 37 38 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 2 6 2 6 2 6 19 40 41 19 40 41 19 40 41 4 7 4 7 4 7 21 43 44 21 43 44 21 43 44 23 45 46 23 45 46 23 45 46 24 25 24 25 47 48 49 47 48 49 47 48 49 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 149.9068 -90.1442 29.8016 -6.42 173.7871 60.6008 -66.6602 177.1589 -122.4174 110.3217 -5.8592 2.6768 -175.2463 -174.0878 7.9892 2.4324 -176.3425 179.3176 0.5427 178.4909 -2.695 -2.3599 176.4542 177.5824 -3.969 -1.5468 176.9018 179.0532 58.1985 -60.6863 -54.6603 -175.515 65.6002 65.0464 -55.8083 -174.6931 -178.7391 60.6452 -57.8674 54.6821 -65.9336 175.5538 -65.0818 174.3026 55.7899 54.4663 176.3371 -65.5062 175.1106 -63.0186 55.1381 -66.4219 55.4489 173.6056 -54.2046 -176.3636 65.638 66.602 -55.557 -173.5554 -174.9266 62.9144 -55.0839 61.7507 -60.1948 -176.7097 -55.7651 -177.7105 65.7745 179.0018 57.0563 -59.4586 -60.4404 62.0243 178.2095 55.5814 178.0461 -65.7686 -178.4797 -56.015 60.1703 -66.076 111.8905 167.8354 -14.1981 48.5386 -133.4949 -64.886 57.5439 173.0257 64.9798 -172.5903 -57.1085 -179.5769 -57.1469 58.3348 -169.5741 12.0194 64.3121 -114.0944 -50.6343 130.9592 -178.9646 59.7787 -57.743 60.2448 -61.0119 -178.5337 -58.5228 -179.7795 62.6988 -179.6263 -57.5485 58.3207 -57.6838 64.394 -179.7368 58.4566 -179.4656 -63.5963 170.6738 -10.6176 -9.1135 169.5951 179.8543 -60.0738 59.7904 58.0386 178.1105 -62.0253 -58.3695 61.7024 -178.4335 179.316 -0.5598 0.5843 -179.2914 -178.9723 0.2215 -0.2891 178.9048 -0.4134 179.7318 179.4588 -0.3959 -0.175 179.5874 -179.3607 0.4017 -0.05 -179.7876 179.8046 0.067 0.346 -179.9165 -179.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:23,21,19,28,26,27,24,25,17,9,10,12,13,22,8,11,14,18,15,20,16,7,6,4,2,5,3,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OO1O1O1O1NNCCCCCCCC3C3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1;s9s11;s10s11;;s2s6s14;s3s6s7;s14;s4s7s14;s17;s1s5;s19;s20;s21;s22;s22;s24;s25;s26s27;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s17;s17;s7;s19;s19;s21;s21;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511903 0.0933830 0.0818703 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= 322 322 322 322 322 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 19895 LenP2D= 60023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.01D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 315 315 315 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1299.10888290019 -1298.69731814838 0.411564751809 -1299.60506326812 -0.907745119733 -1299.81454818401 -0.209484915894 -1299.83547968236 -0.020931498351 -1299.84470962928 -0.009229946917 -1299.84507123606 -0.000361606778 -1299.84511666411 -0.000045428051 -1299.84512865755 -0.000011993445 -1299.84513381045 -0.000005152896 -1299.84514211481 -0.000008304363 -1299.84513587667 0.000006238145 -1299.84514401048 -0.000008133812 -1299.84514430311 -0.000000292634 -1299.84514430575 -0.000000002641 -1299.84514430585 -0.000000000095 -1299.84514430600 -0.000000000149 -1299.84514431 17 1.295543181234e+03 -8.494649593914e+03 3.168648230312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24628861e-01 3.05407586e-01 2.66765652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016659122 0.020094796 -0.011976742 -0.027751261 0.015832617 -0.008345854 -0.001114024 -0.033112780 -0.003216428 0.037231534 0.013088872 0.002768372 -0.032255858 -0.038588654 0.013535704 0.008888532 -0.002087632 0.001365631 0.011070771 -0.003002729 0.000143907 -0.030017638 -0.003722099 -0.010055714 -0.000248291 -0.000126877 -0.015767398 -0.004925453 0.001705434 0.009391183 0.001916487 -0.037699776 -0.007618432 0.002506521 0.001207175 -0.000134016 0.006867796 -0.007440699 0.004467771 -0.002211468 0.011918861 0.000455127 0.032389103 -0.006736259 0.014627193 -0.000274602 0.024067877 0.003217815 0.002233417 0.002079789 -0.000365174 -0.027660039 -0.005238997 0.004427362 -0.000927837 0.008763951 -0.001518071 0.004623850 0.044286514 0.002157153 -0.000011238 -0.002464079 -0.002416629 -0.001212810 -0.031019167 -0.015874784 0.001002319 0.005438121 -0.003113334 -0.011615498 0.005398743 0.021647498 0.013271189 0.020693679 -0.015320420 -0.004763098 0.002452143 0.011815214 0.004889616 0.007839232 -0.008260174 0.001215321 0.012681979 0.003744173 0.007337757 -0.003494438 0.001900265 0.005712642 -0.003437355 -0.003575212 0.000457416 0.005867173 0.006972715 0.002016760 0.007019662 -0.003272952 0.002399859 -0.003665496 0.005504759 -0.006373948 -0.005087456 0.000360982 -0.003424250 0.000671587 -0.005069108 -0.003136366 -0.007737753 0.000333083 -0.007250481 0.000279571 0.000460126 -0.001126414 -0.007326310 -0.002098033 -0.001716930 -0.003132462 0.009106716 -0.005807466 -0.000718034 -0.000029213 0.004898402 -0.000299408 0.003307009 0.005444887 -0.006497488 -0.000473117 -0.006489679 -0.002818551 -0.003426419 0.006841323 -0.002902577 0.001107819 -0.006815002 0.003030271 0.003301325 0.004324740 0.003156266 0.006017991 0.001032974 0.006829579 -0.004166687 0.006372668 -0.002868357 -0.002559402 -0.004272694 -0.003016681 -0.005191013 -0.002919309 -0.006577397 0.000019680 0.001767962 -0.006015550 -0.002394506 -0.002279772 0.001778192 0.005790295 0.002758868 0.004232337 -0.003763328 0.000469588 0.006420637 0.002055291 0.044286514 0.011160733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.88570564327 -1299.88572865088 -0.000023007612 -1299.88572851324 0.000000137645 -1299.88572872942 -0.000000216184 -1299.88572877154 -0.000000042113 -1299.88572877538 -0.000000003844 -1299.88572877606 -0.000000000678 -1299.88572877614 -0.000000000084 -1299.88572877613 0.000000000016 -1299.88572878 9 1.293588574289e+03 -8.331380438057e+03 3.088203512419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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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22.684286 22.773675 31.451159 31.507180 41.510805 41.530427 41.532047 41.562074 41.571191 29.115210 29.117209 29.116986 29.116315 29.117103 22.044388 22.042863 15.958733 15.956444 15.956283 15.956329 15.959562 15.958976 15.954385 15.953674 15.957514 15.956252 15.954833 15.955643 15.955366 15.954693 15.956708 15.957802 15.956789 15.956722 15.956798 15.958755 15.957639 2.287976 2.471988 2.550121 2.571915 2.784682 2.341898 2.157613 1.506076 1.448257 1.479363 1.428891 1.622296 1.485268 1.557179 1.629356 1.591168 1.806183 1.801928 1.629217 1.534374 1.365359 1.533105 1.469154 1.491953 1.255325 1.564402 1.461254 1.197835 1.410945 1.233999 1.384869 1.235468 1.336884 1.174789 1.313227 1.296662 2.385290 1.513460 1.414982 1.431074 1.543781 1.734931 2.095927 1.914966 1.451183 1.231262 1.257747 1.339967 1.341382 1.380222 1.462492 1.318277 1.431914 1.359751 1.545399 1.224117 1.245448 1.363445 1.218021 1.387858 1.242833 1.545049 1.505951 1.080043 1.427303 1.830591 2.187268 2.336825 2.111966 2.180376 2.178816 1.387106 1.192502 2.465622 2.358187 2.186950 1.791412 2.247646 1.390337 2.300045 1.910756 1.608273 1.883491 1.621636 1.352267 1.164175 1.254621 1.187565 1.240370 1.314003 1.519307 1.689635 1.651089 1.288848 1.366108 1.514359 1.312234 1.137521 1.272136 1.480318 1.354836 1.928803 1.724989 1.308438 1.397859 1.440475 1.495267 1.522835 1.509712 1.499214 1.309439 1.329416 1.473900 1.403137 1.422866 1.682109 1.464919 1.392240 1.449941 1.393659 1.450304 1.319858 1.491084 1.404714 1.300346 1.390273 1.476399 1.423898 1.505267 1.596052 1.929814 1.527365 1.323266 1.667187 1.537607 1.462155 1.496823 1.716464 1.555361 1.521766 1.565023 1.525587 1.728739 1.645318 1.519172 1.528142 1.542257 1.371969 1.921475 1.622595 1.881695 1.673680 1.717840 1.992657 1.918123 1.781171 1.710054 1.681075 1.822028 1.843547 1.636531 2.036234 1.708207 2.573872 1.851591 2.428411 2.063961 1.986961 2.674399 2.315665 2.377816 2.242149 2.545027 2.391787 2.511986 2.216506 2.344452 2.263198 2.198791 2.367022 2.241113 1.905445 2.127779 2.628940 2.609663 2.242398 2.152781 2.079886 2.388101 1.910453 2.173125 2.177794 2.186254 2.144537 2.238171 3.085208 2.169333 2.139308 1.939291 2.229022 2.201510 2.106100 2.354725 2.492479 2.381001 2.442579 2.086880 2.131080 2.581856 2.703100 2.561638 2.598357 2.615183 2.570358 2.559153 2.720599 2.620634 2.811251 2.873718 2.766248 2.890028 2.799594 2.764383 2.860658 2.846812 2.830796 3.027898 2.672385 2.935006 2.969786 2.920096 2.890952 2.948037 2.985657 3.001214 3.010945 2.967142 2.659437 2.878316 2.893030 3.002378 2.581688 2.865166 2.892761 2.762904 2.868760 2.679200 2.887755 2.764041 2.628336 2.761380 2.920751 2.581263 2.757962 2.734227 2.796197 2.818663 2.808022 2.749193 2.726838 2.934973 3.147030 2.842309 2.971839 3.114093 3.387775 3.520370 2.931973 3.052168 2.961123 3.957005 5.001267 5.088710 5.100519 5.222485 5.316446 57.410144 57.398792 57.407550 57.399050 57.418250 57.408984 57.414094 57.405657 57.411226 57.401427 57.412998 57.406425 57.398068 57.383737 57.383013 57.379862 57.374948 57.381722 57.393703 57.389429 57.381185 80.074858 80.072774 105.844885 105.842973 105.848426 105.841854 105.839936 1.293588574289D+03 PT22837.900S 2017-04-30T19:08:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13225 0.85938 0.93943 0.89696 1.16466 1.10542 1.20487 0.31657 0.26169 0.38325 1.13247 0.85914 0.97249 0.86506 1.11571 1.24019 1.04066 0.26450 0.35188 0.34012 1.13248 0.85920 0.97397 0.84607 1.30210 1.04242 1.05234 0.43104 0.20692 0.37481 1.13248 0.85917 0.97495 0.84747 1.12754 1.25313 1.01315 0.24485 0.38200 0.35473 1.13246 0.85919 0.97168 0.85043 1.08342 1.22534 1.09492 0.28246 0.33693 0.37929 1.15916 0.83091 0.81900 0.75208 0.98947 0.98410 1.13927 0.12779 0.02459 0.41590 1.15913 0.83104 0.83157 0.71148 0.99570 0.99765 1.15580 0.17364 0.06378 0.45799 1.17425 0.81408 0.73120 0.56459 0.80849 0.92986 0.89740 -0.05010 0.12961 0.02063 1.17419 0.81418 0.71941 0.64051 0.88912 0.94886 0.86092 0.12897 0.18741 0.08617 1.17420 0.81417 0.71872 0.64629 0.86127 0.94072 0.89396 0.05111 0.18250 0.16236 1.17436 0.81407 0.74298 0.56726 0.93831 0.71972 0.92036 0.07869 -0.00877 0.04546 1.17423 0.81414 0.72238 0.64142 0.86345 0.92039 0.90545 0.05715 0.21105 0.16745 1.17421 0.81415 0.72150 0.64693 0.90029 0.91546 0.87917 0.13937 0.22982 0.09827 1.17418 0.81390 0.72248 0.64464 0.86142 0.91460 0.91806 0.06106 0.08673 0.20449 1.17446 0.81397 0.78679 0.25911 0.88347 0.85019 0.77587 0.07234 0.04329 0.10183 1.17439 0.81435 0.79385 0.11850 0.85924 0.88057 0.79154 0.18353 0.05233 0.14500 1.17424 0.81420 0.72342 0.64729 0.94812 0.83991 0.89657 0.15404 0.08302 0.10136 1.17448 0.81402 0.79085 0.24187 0.92133 0.85323 0.73392 0.09605 0.06791 0.15368 1.17423 0.81421 0.72371 0.61301 0.93347 0.88500 0.86936 0.19349 0.09818 0.08601 1.17449 0.81376 0.80551 0.21674 0.80859 0.92964 0.75892 0.10269 0.08084 0.15662 1.17425 0.81425 0.72521 0.59964 0.92287 0.87463 0.87957 0.19486 0.11539 0.07452 1.17427 0.81384 0.75983 0.40307 0.84129 0.90059 0.91168 0.10825 -0.07756 -0.11508 1.17422 0.81433 0.72638 0.67145 0.92121 0.92305 0.87942 0.22423 0.22957 0.14189 1.17434 0.81397 0.75353 0.54254 0.79648 0.93644 0.90588 0.20770 0.12677 0.14091 1.17434 0.81397 0.75636 0.53442 0.78938 0.92565 0.92214 0.18002 0.02834 0.21836 1.17438 0.81412 0.75659 0.50246 0.80037 0.91645 0.91020 0.20284 -0.02406 0.17132 1.17438 0.81410 0.75643 0.50450 0.79926 0.92993 0.89674 0.21734 0.06622 0.06915 1.17440 0.81412 0.75875 0.50902 0.79088 0.93946 0.89008 0.17262 0.14925 0.03699 0.51379 0.22270 0.51864 0.27168 0.51337 0.20251 0.51604 0.21801 0.51810 0.26941 0.52074 0.22912 0.51560 0.25935 0.51675 0.27386 0.51692 0.22251 0.51648 0.26132 0.50692 0.18580 0.51350 0.25765 0.51434 0.25680 0.48497 0.15228 0.51936 0.25998 0.51876 0.24974 0.51931 0.27938 0.51908 0.27665 0.51627 0.26481 0.51544 0.27035 0.51557 0.27307 0.51654 0.21552 0.51638 0.22017 0.52025 0.24339 0.52032 0.24402 0.52022 0.24362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264482 -0.182216 -0.221354 -0.189480 -0.216115 -0.242277 -0.377777 -0.020008 -0.449732 -0.445311 0.007546 -0.477094 -0.519172 -0.401561 0.238663 0.186705 -0.382165 0.152661 -0.390670 0.152202 -0.375200 0.279815 -0.705759 -0.398553 -0.342979 -0.224681 -0.228053 -0.235568 0.263506 0.209678 0.284119 0.265950 0.212487 0.250139 0.225050 0.209385 0.260568 0.222204 0.307272 0.228854 0.228861 0.362754 0.220656 0.231499 0.201305 0.204265 0.218929 0.214206 0.211362 0.267938 0.263447 0.236359 0.235655 0.236165 0.00000 -14.08107 -14.07611 -10.07311 -10.04381 -10.04117 -10.02568 -9.96224 -9.95531 -9.95302 -9.92555 -9.92272 -9.91755 -9.91428 -9.91395 -9.91307 -9.91265 -9.90844 -9.90703 -9.90676 -9.90257 -9.90218 -9.90189 -9.88904 -1.01595 -1.00131 -0.98693 -0.98498 -0.92524 -0.90043 -0.87180 -0.78575 -0.77088 -0.76070 -0.71824 -0.70523 -0.68738 -0.68617 -0.68113 -0.65656 -0.62928 -0.61877 -0.60022 -0.58278 -0.56898 -0.55873 -0.55220 -0.54011 -0.53026 -0.52685 -0.50608 -0.48731 -0.46967 -0.46147 -0.45694 -0.44171 -0.43351 -0.42821 -0.42059 -0.41934 -0.41221 -0.40787 -0.40040 -0.39668 -0.39320 -0.39133 -0.38877 -0.38651 -0.38107 -0.37876 -0.37741 -0.37356 -0.36631 -0.35692 -0.35047 -0.34691 -0.34311 -0.33332 -0.33055 -0.32487 -0.31883 -0.31808 -0.31329 -0.30579 -0.30198 -0.29671 -0.29257 -0.29158 -0.29044 -0.28396 -0.27040 -0.26300 -0.25590 -0.24993 -0.24759 -0.23529 -0.23313 -0.22642 -0.22532 -0.10047 -0.08346 -0.06418 -0.04350 -0.01305 0.00419 0.04149 0.04935 0.06374 0.06737 0.07309 0.08993 0.09529 0.09861 0.09921 0.10197 0.10478 0.10524 0.10940 0.11264 0.11502 0.12058 0.12732 0.13256 0.13495 0.13568 0.14094 0.14570 0.14768 0.15245 0.15531 0.15775 0.16113 0.16246 0.16526 0.17170 0.17643 0.17786 0.18004 0.18121 0.18401 0.19378 0.19748 0.20026 0.20203 0.20532 0.20870 0.21113 0.21664 0.21963 0.22233 0.22532 0.22783 0.23553 0.23828 0.25273 0.25945 0.26357 0.26709 0.26784 0.27089 0.27629 0.27849 0.28262 0.28764 0.29535 0.29821 0.30074 0.31106 0.31928 0.32015 0.32286 0.33024 0.33763 0.34451 0.35094 0.35248 0.35427 0.35829 0.36362 0.36543 0.37130 0.37651 0.38169 0.38287 0.39117 0.39334 0.39711 0.40339 0.40674 0.41213 0.41861 0.41999 0.42423 0.42922 0.43366 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13238 0.85928 0.94435 0.92423 1.08543 1.12199 1.21230 0.26702 0.33998 0.42549 1.13251 0.85914 0.97171 0.87339 1.10040 1.20588 1.07267 0.24860 0.37985 0.38058 1.13253 0.85916 0.97618 0.85614 1.28567 1.02860 1.06269 0.43153 0.24129 0.36199 1.13254 0.85913 0.97735 0.85772 1.09354 1.25266 1.02474 0.26461 0.41783 0.32796 1.13252 0.85916 0.97396 0.86042 1.16498 1.13290 1.07903 0.35271 0.30849 0.39604 1.15927 0.83087 0.82230 0.76639 0.97497 0.99527 1.09633 0.13989 0.09641 0.37041 1.15918 0.83102 0.83198 0.72221 1.00338 1.01456 1.10624 0.20952 0.14254 0.35978 1.17438 0.81406 0.73131 0.59912 0.80185 0.90566 0.87343 -0.04062 0.09762 0.03498 1.17425 0.81421 0.72022 0.65160 0.88586 0.91476 0.87397 0.12231 0.16176 0.11735 1.17425 0.81420 0.72063 0.64883 0.85960 0.93190 0.88147 0.06712 0.17555 0.14590 1.17448 0.81401 0.74435 0.60091 0.92301 0.72507 0.88220 0.06891 0.02835 0.05167 1.17427 0.81417 0.72199 0.65504 0.86586 0.91329 0.89117 0.06677 0.19404 0.15629 1.17427 0.81417 0.72291 0.64736 0.89139 0.89144 0.88576 0.13675 0.17024 0.13425 1.17425 0.81394 0.72089 0.67206 0.84853 0.88693 0.92895 0.00511 0.10519 0.16925 1.17455 0.81393 0.78825 0.30066 0.90018 0.82251 0.75206 0.03299 0.06765 0.12997 1.17447 0.81437 0.79620 0.13356 0.84525 0.85604 0.79741 0.17124 0.06859 0.13061 1.17432 0.81415 0.72553 0.65730 0.94227 0.84136 0.86282 0.21825 0.12246 0.06152 1.17456 0.81398 0.79252 0.27114 0.88771 0.83444 0.75187 0.09994 0.11242 0.13679 1.17429 0.81423 0.72305 0.62555 0.91543 0.88515 0.85926 0.16546 0.13396 0.05180 1.17462 0.81385 0.80546 0.23256 0.78788 0.90075 0.76034 0.09980 0.07272 0.14721 1.17430 0.81428 0.72367 0.61572 0.91609 0.87234 0.86350 0.17933 0.13542 0.05601 1.17435 0.81390 0.75373 0.46946 0.92854 0.86881 0.81321 -0.19276 -0.03134 0.18009 1.17426 0.81437 0.72449 0.68747 0.91520 0.91648 0.86978 0.22191 0.22622 0.14436 1.17441 0.81402 0.75562 0.55726 0.92875 0.90586 0.76866 0.12558 0.12088 0.19592 1.17441 0.81395 0.75539 0.58075 0.95457 0.88083 0.76620 0.18055 0.05417 0.18366 1.17441 0.81416 0.75564 0.52215 0.93624 0.88533 0.78487 0.13194 0.01587 0.20187 1.17441 0.81414 0.75573 0.52185 0.92463 0.89651 0.78439 0.05145 0.10134 0.20246 1.17445 0.81415 0.75953 0.52538 0.91287 0.90379 0.77565 -0.01945 0.15428 0.22336 0.51027 0.23881 0.51398 0.28259 0.50992 0.22387 0.51025 0.22692 0.51381 0.27880 0.51263 0.22640 0.51209 0.26456 0.51135 0.28348 0.51203 0.24659 0.51130 0.27528 0.50328 0.20734 0.51058 0.25015 0.51049 0.24751 0.47997 0.15652 0.51429 0.28219 0.51409 0.27911 0.51343 0.28746 0.51331 0.28653 0.51102 0.26780 0.51058 0.27686 0.51064 0.27909 0.51088 0.22079 0.50954 0.20020 0.51544 0.25226 0.51530 0.25136 0.51555 0.25342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312464 -0.224718 -0.235790 -0.208084 -0.260230 -0.252114 -0.380425 0.008221 -0.436287 -0.419458 -0.012957 -0.452894 -0.468553 -0.325103 0.217250 0.212267 -0.419982 0.124638 -0.348168 0.204814 -0.350663 0.222011 -0.694541 -0.346949 -0.344473 -0.222473 -0.226917 -0.224022 0.250919 0.203427 0.266211 0.262836 0.207388 0.260971 0.223354 0.205169 0.241383 0.213413 0.289377 0.239265 0.241999 0.363515 0.203518 0.206801 0.199110 0.200165 0.221180 0.212561 0.210263 0.268325 0.290260 0.232299 0.233333 0.231022 0.00000 4.18274801e-01 6.96270945e-01 -3.67229474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0631 1.7697 -0.9334 2.2657 -182.1952 -161.2277 -165.1896 -6.3848 -10.6778 0.7607 -12.6577 8.3098 4.3479 -6.3848 -10.6778 0.7607 -65.6807 1.2576 -56.6127 -24.8921 55.5048 -30.6016 -23.7853 -22.4414 8.9818 -44.5200 -12636.0766 -3786.4688 -2002.8662 -595.0566 -166.6564 85.5577 -47.9502 409.4000 -119.6067 -2664.2547 -2552.4927 -902.7517 -40.9756 76.4648 -16.0439 0 -1299.8857288 4.394E-9 1.627E-5 -9.4107005,6.1781249,3.2325756,-4.7469435,-7.9386712,0.565566 C01 [X(C21H26N2O5)] 0.4182748 0.6962709 -0.3672295 @ -0.000001441 0.000062140 -0.000019996 0.000014929 -0.000015764 -0.000002816 -0.000000272 0.000005421 0.000016296 -0.000024789 -0.000006562 0.000033402 0.000007778 0.000007081 0.000013265 -0.000041087 -0.000039616 0.000024772 -0.000011184 -0.000006027 0.000010512 0.000024707 0.000009268 0.000033184 -0.000004152 -0.000007078 0.000002966 0.000007637 0.000010202 -0.000011062 0.000017367 -0.000050920 0.000031182 0.000016852 0.000025370 0.000018171 -0.000011533 -0.000013152 -0.000032465 -0.000023576 -0.000011719 0.000036179 -0.000012554 0.000036948 -0.000022964 0.000022523 0.000012094 -0.000039039 0.000012531 0.000012517 -0.000021115 0.000053451 0.000043422 -0.000074115 -0.000003768 0.000014910 0.000015640 -0.000001340 -0.000040843 0.000009625 0.000004806 0.000006956 0.000012316 0.000008112 0.000005339 0.000002898 -0.000002169 -0.000002388 -0.000007957 0.000006946 -0.000011717 -0.000014538 -0.000016759 -0.000015025 -0.000004171 0.000000381 0.000000780 -0.000000985 -0.000004454 -0.000005203 -0.000005143 -0.000005450 -0.000007782 -0.000004702 0.000006644 -0.000004891 0.000005426 0.000005205 0.000002545 0.000002813 -0.000006078 0.000002807 0.000002176 0.000002176 0.000002779 0.000006289 0.000000703 0.000002475 0.000000163 0.000001434 -0.000008712 0.000004621 0.000005320 -0.000008035 0.000000228 0.000001371 -0.000006709 0.000004624 0.000009915 0.000002664 0.000003301 0.000001243 -0.000001253 0.000004548 -0.000002878 0.000007799 -0.000001141 -0.000005127 -0.000004103 0.000001047 -0.000009611 0.000004149 -0.000002578 0.000001611 0.000008975 0.000009578 -0.000006195 0.000005962 -0.000005808 -0.000001053 0.000001231 -0.000004533 -0.000003069 0.000001586 -0.000006314 -0.000011386 0.000003028 -0.000006409 -0.000003330 -0.000003011 -0.000005228 -0.000000984 0.000005836 -0.000004891 -0.000006073 0.000001096 -0.000000185 -0.000000255 -0.000008079 0.000005319 0.000000296 -0.000010353 0.000000115 -0.000001641 -0.000008337 -0.000002701 -0.000005592 -0.000003106 -0.000002301 -0.000006136 -0.000004988 -0.000007495 360.2350999999997 AuxInfo=1/0/N:23,21,19,28,26,27,24,25,17,9,10,12,13,22,8,11,14,18,15,20,16,7,6,4,2,5,3,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OO1O1O1O1NNCCCCCCCC3C3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1;s9s11;s10s11;;s2s6s14;s3s6s7;s14;s4s7s14;s17;s1s5;s19;s20;s21;s22;s22;s24;s25;s26s27;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s17;s17;s7;s19;s19;s21;s21;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000030596 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H26N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:23,21,19,28,26,27,24,25,17,9,10,12,13,22,8,11,14,18,15,20,16,7,6,4,2,5,3,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OO1O1O1O1NNCCCCCCCC3C3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1;s9s11;s10s11;;s2s6s14;s3s6s7;s14;s4s7s14;s17;s1s5;s19;s20;s21;s22;s22;s24;s25;s26s27;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s17;s17;s7;s19;s19;s21;s21;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22047.inp" -scrdir="/scratch/" chk=000030596-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 000030596 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000420 0.000093 0.071234 0.023392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.188459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2649.7025912592 332 776 332 103 103 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 54 54 54 1.00e+00 60 F C21H26N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:23,21,19,28,26,27,24,25,17,9,10,12,13,22,8,11,14,18,15,20,16,7,6,4,2,5,3,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OO1O1O1O1NNCCCCCCCC3C3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1;s9s11;s10s11;;s2s6s14;s3s6s7;s14;s4s7s14;s17;s1s5;s19;s20;s21;s22;s22;s24;s25;s26s27;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s17;s17;s7;s19;s19;s21;s21;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511903 0.0933830 0.0818703 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= 24310 NPrTT= 123922 LenC2= 19895 LenP2D= 60023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.01D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 312 313 313 314 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1299.17422193829 -1298.58595724443 0.588264693863 -1299.58187413125 -0.995916886822 -1299.85949649476 -0.277622363507 -1299.87277192573 -0.013275430969 -1299.88445378648 -0.011681860752 -1299.88539685212 -0.000943065637 -1299.88561632764 -0.000219475521 -1299.88563208740 -0.000015759760 -1299.88582640726 -0.000194319861 -1299.88582286569 0.000003541568 -1299.88582751010 -0.000004644410 -1299.88582744547 0.000000064632 -1299.88582755736 -0.000000111890 -1299.88582756476 -0.000000007402 -1299.88582756541 -0.000000000648 -1299.88582756555 -0.000000000137 -1299.88582756556 -0.000000000010 -1299.88582757 18 1.293588081294e+03 -8.331379916623e+03 3.088203416504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673663. IVT= 354530 IEndB= 354530 NGot= 2818572288 MDV= 1290361478 LenX= 1290361478 LenY= 1290250813 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= 55278 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546335072. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 5.10D+02 1.10D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.49D+02 2.83D+00. 162 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 9.06D-01 7.90D-02. 162 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 5.55D-04 1.57D-03. 101 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 8.70D-08 2.48D-05. 12 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 8.68D-12 3.63D-07. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.42D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 763 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.267 7.348 274.476 4.183 -26.802 183.076 502.503 9.947 543.054 17.619 -84.411 295.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6226.800S Mon May 1 17:09:35 2017 -18.79945 -18.77914 -18.77553 -18.77392 -18.75525 -14.08105 -14.07610 -10.07310 -10.04381 -10.04117 -10.02570 -9.96224 -9.95531 -9.95302 -9.92555 -9.92274 -9.91755 -9.91429 -9.91395 -9.91307 -9.91265 -9.90845 -9.90704 -9.90676 -9.90258 -9.90219 -9.90190 -9.88904 -1.01595 -1.00132 -0.98693 -0.98497 -0.92525 -0.90043 -0.87179 -0.78575 -0.77088 -0.76070 -0.71825 -0.70523 -0.68738 -0.68617 -0.68114 -0.65656 -0.62928 -0.61877 -0.60023 -0.58278 -0.56898 -0.55873 -0.55220 -0.54011 -0.53026 -0.52685 -0.50608 -0.48731 -0.46967 -0.46146 -0.45695 -0.44171 -0.43352 -0.42821 -0.42059 -0.41934 -0.41221 -0.40788 -0.40040 -0.39668 -0.39320 -0.39133 -0.38877 -0.38651 -0.38108 -0.37877 -0.37742 -0.37356 -0.36631 -0.35691 -0.35047 -0.34691 -0.34311 -0.33332 -0.33055 -0.32488 -0.31883 -0.31808 -0.31329 -0.30579 -0.30198 -0.29671 -0.29257 -0.29159 -0.29044 -0.28396 -0.27040 -0.26300 -0.25590 -0.24993 -0.24759 -0.23529 -0.23314 -0.22642 -0.22533 -0.10047 -0.08346 -0.06417 -0.04350 -0.01304 0.00418 0.04150 0.04935 0.06373 0.06735 0.07308 0.08993 0.09528 0.09860 0.09919 0.10197 0.10477 0.10524 0.10940 0.11264 0.11501 0.12058 0.12731 0.13256 0.13494 0.13568 0.14094 0.14570 0.14768 0.15245 0.15530 0.15775 0.16113 0.16246 0.16526 0.17169 0.17643 0.17786 0.18003 0.18120 0.18402 0.19379 0.19748 0.20026 0.20203 0.20532 0.20867 0.21113 0.21665 0.21962 0.22234 0.22533 0.22785 0.23556 0.23828 0.25271 0.25944 0.26351 0.26709 0.26783 0.27087 0.27629 0.27849 0.28260 0.28758 0.29535 0.29819 0.30072 0.31105 0.31928 0.32017 0.32285 0.33021 0.33763 0.34450 0.35095 0.35247 0.35425 0.35827 0.36360 0.36544 0.37128 0.37652 0.38168 0.38286 0.39115 0.39332 0.39710 0.40340 0.40675 0.41215 0.41859 0.41999 0.42423 0.42920 0.43366 0.43793 0.44596 0.45298 0.45435 0.46094 0.46237 0.46289 0.46774 0.48026 0.48452 0.48773 0.48902 0.49420 0.49947 0.50524 0.52031 0.52925 0.53520 0.55458 0.57861 0.58710 0.59339 0.60594 0.60780 0.62206 0.62990 0.63514 0.65688 0.66321 0.67703 0.68213 0.69676 0.70533 0.71536 0.72262 0.72434 0.73920 0.74877 0.77579 0.77742 0.78873 0.80262 0.80471 0.82285 0.83114 0.83578 0.85207 0.86214 0.86486 0.87805 0.88526 0.88804 0.90791 0.91333 0.92056 0.93138 0.94234 0.95971 0.96130 0.97049 0.97992 0.99011 0.99486 1.00663 1.01573 1.02229 1.02709 1.04654 1.05787 1.07028 1.07663 1.08561 1.10289 1.10482 1.11682 1.12780 1.13040 1.13765 1.14650 1.15050 1.16869 1.17963 1.19132 1.19915 1.20923 1.23359 1.23811 1.26869 1.28463 1.28924 1.31130 1.32540 1.37090 1.38001 1.39631 1.42953 1.43954 1.44827 1.49513 1.58379 1.66227 1.69268 1.69762 1.75680 1.81570 22.27518 22.32720 22.40283 22.46666 22.47472 22.48318 22.53077 22.55049 22.57183 22.58598 22.60254 22.60567 22.64125 22.64847 22.64937 22.65604 22.66367 22.66460 22.68206 22.68428 22.77367 31.45117 31.50720 41.51081 41.53042 41.53204 41.56207 41.57118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312353 -0.224619 -0.235807 -0.208065 -0.260157 -0.252144 -0.380661 0.008113 -0.436278 -0.419526 -0.012881 -0.453120 -0.468468 -0.325173 0.217146 0.212583 -0.420439 0.124812 -0.348119 0.204520 -0.350567 0.222062 -0.694591 -0.346982 -0.344468 -0.222460 -0.226892 -0.224031 0.250922 0.203394 0.266313 0.262859 0.207405 0.260956 0.223404 0.205264 0.241358 0.213425 0.289376 0.239411 0.242120 0.363530 0.203534 0.206805 0.199089 0.200147 0.221182 0.212576 0.210271 0.268306 0.290252 0.232293 0.233324 0.231047 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 27 28 O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.312353 -0.224619 -0.235807 -0.208065 -0.260157 -0.252144 -0.017130 0.259034 0.033428 0.050738 0.248075 -0.024452 -0.013686 -0.035796 0.217146 0.212583 0.061093 0.124812 0.062220 0.204520 0.048669 0.222062 -0.050561 -0.078676 -0.054215 0.009834 0.006432 0.007016 0.00000 -4.40431205e-01 6.53534987e-01 4.16760484e-01 2.94267286e+02 7.34838515e+00 2.74475610e+02 4.18280774e+00 -2.68018992e+01 1.83076125e+02 -3.2221 -0.0005 -0.0004 0.0005 7.4557 10.9612 13.0779 14.7881 20.9724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7648 14.7171 20.9375 31.2514 37.3584 49.8495 58.5767 64.5715 71.2148 82.7525 107.9390 121.5236 137.1839 151.5315 159.0224 172.5462 197.4017 208.1700 213.6373 226.5519 246.7561 268.2448 282.8558 303.2055 356.1137 359.4892 382.4624 386.4810 391.4066 405.4412 409.7956 435.3147 442.4516 456.4391 471.5553 489.9919 492.7392 515.0026 595.0829 613.4255 627.0827 649.2268 658.7982 667.7208 680.6447 704.5488 707.9039 730.8994 732.6103 767.2713 782.7429 785.3898 792.9884 795.8700 801.9958 838.4199 845.0682 868.0505 873.5821 903.9541 905.4908 919.5397 921.3675 947.0788 957.8901 970.2350 986.3706 989.3919 998.8354 1010.3182 1019.7455 1031.9119 1051.0469 1056.3102 1059.7144 1070.5821 1082.9035 1088.0347 1089.5306 1090.3335 1102.1365 1126.0013 1126.8069 1167.5318 1173.4420 1184.0633 1186.3729 1199.6753 1205.4246 1225.8323 1238.4019 1241.1022 1269.2425 1272.8177 1279.0619 1293.7868 1303.8686 1311.9404 1316.5858 1317.3163 1321.9693 1329.0265 1339.8753 1342.9074 1348.7053 1355.9413 1358.5303 1359.4779 1360.4617 1374.8617 1388.4880 1392.1483 1398.8843 1437.3421 1453.3724 1455.7246 1465.1063 1465.8467 1467.9106 1475.6850 1477.6322 1479.1047 1480.5112 1486.1943 1583.4766 1588.1541 1610.4439 1617.8073 1646.7682 1651.8424 2959.6206 2972.0589 2975.4450 2983.6622 2988.5270 3002.2873 3003.5301 3005.1416 3008.8947 3025.6002 3027.6437 3029.7878 3043.6218 3053.8355 3057.6137 3069.7168 3074.1205 3076.0394 3088.4690 3095.0572 3128.6489 3141.8130 3153.8770 3164.9647 3174.0006 3516.0027 4.7766 5.9661 5.4077 4.2310 8.6320 1.5273 5.0463 5.5250 5.3324 4.9133 4.4098 2.6198 7.0717 8.0740 4.7681 4.6437 3.9315 3.8160 2.5574 1.1986 3.1219 2.7441 4.8443 3.4767 4.9508 3.8004 3.9447 3.6776 3.5278 2.8728 8.4879 3.9865 4.2881 2.8104 4.3593 6.4752 3.9909 5.7727 9.2407 6.4398 4.2234 4.5779 5.7924 2.9301 5.1210 1.6081 5.2580 1.1592 3.8326 1.6835 1.7905 1.5713 2.1380 2.3217 3.7083 3.2713 3.4629 1.2437 2.3152 2.8506 1.8422 2.1835 2.1025 1.4164 1.4153 1.8583 2.6480 5.7403 1.3899 1.3318 2.7680 3.6781 2.2552 2.5766 3.1005 2.8199 3.6516 1.7744 1.5108 1.4073 1.9423 2.2584 1.8608 1.7401 1.0601 1.1917 1.3947 2.2383 1.5630 1.4403 2.7059 1.6122 1.4382 1.3232 1.2953 1.2373 1.3366 1.3592 1.4348 1.8070 1.5188 1.7418 1.5053 1.9070 1.7260 1.5364 1.4422 1.5563 1.6676 1.7425 9.8110 1.2143 1.6275 2.2442 1.0855 1.0863 1.0772 1.0857 1.0818 1.0667 2.1815 1.0430 1.1124 1.0811 6.7861 9.8914 6.1827 10.0165 5.7126 9.7337 1.0584 1.0593 1.0363 1.0637 1.0632 1.0986 1.0599 1.0661 1.0652 1.0843 1.0819 1.1035 1.0871 1.0979 1.0987 1.1027 1.1028 1.0992 1.0987 1.0969 1.0854 1.0890 1.0936 1.0971 1.0996 1.0767 0.0005 0.0008 0.0014 0.0024 0.0071 0.0022 0.0102 0.0136 0.0159 0.0198 0.0303 0.0228 0.0784 0.1092 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