Gaussian 09 GINC-KIMIK2022 CBGUSER 000010513 EM64L-G09RevD.01 17-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 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,19,22,20,12,13,23,11,16,21,15,10,14,17,7,9,8,18,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,16.3,24.1/rA:50OOO1NNCCCCCCCCC3C3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s9;s7s10;s6;s4s12;s6;s10;s4s15;s5s14;s1s2s9;s14;s15;s3s5;s17;s1s20;s19;s22s24;s21;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s18;s19;s20;s22;s23;s23;s2;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2804.inp" -scrdir="/scratch/" chk=000010513.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 000010513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 18 23 18 45 21 7 13 16 8 17 21 7 8 12 14 11 27 9 28 10 18 29 11 15 30 31 32 13 33 34 35 36 17 19 16 20 37 38 22 39 24 40 23 41 26 25 42 43 44 25 46 47 48 49 50 1.4265 1.4239 1.4296 0.9723 1.2366 1.4841 1.4706 1.4697 1.4976 1.416 1.3865 1.5394 1.5726 1.5329 1.5077 1.5246 1.0965 1.5696 1.0963 1.5518 1.5474 1.1012 1.5331 1.5237 1.0971 1.0971 1.0979 1.5218 1.0982 1.0954 1.0969 1.0945 1.4042 1.3899 1.5142 1.3429 1.0979 1.0977 1.3871 1.0935 1.3934 1.0845 1.4917 1.0872 1.5042 1.3986 1.0809 1.0958 1.0954 1.3988 1.0864 1.0869 1.092 1.0922 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 18 18 7 7 13 8 8 17 7 7 7 8 8 12 4 4 4 6 6 11 5 5 5 6 6 9 8 8 8 10 10 18 9 9 9 11 11 15 7 7 7 10 10 31 6 6 6 13 13 33 4 4 4 12 12 35 6 6 17 10 10 16 4 4 4 15 15 37 5 5 14 1 1 1 2 2 9 14 14 24 15 15 23 3 3 5 17 17 25 1 1 1 20 20 43 19 19 25 22 22 24 21 21 21 48 48 49 1 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 45 13 16 16 17 21 21 8 12 14 12 14 14 6 11 27 11 27 27 6 9 28 9 28 28 10 18 29 18 29 29 11 15 30 15 30 30 10 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 17 19 19 16 20 20 15 37 38 37 38 38 14 22 22 2 9 39 9 39 39 24 40 40 23 41 41 5 26 26 25 42 42 20 43 44 43 44 44 25 46 46 24 47 47 48 49 50 49 50 50 115.5968 107.1861 108.4904 113.8681 113.2737 107.3237 121.9971 130.4978 116.6259 100.7725 117.277 110.661 100.3114 111.5532 104.9298 113.1431 106.4057 113.0694 110.7747 108.3191 103.9087 111.1663 108.0558 112.8296 111.5743 109.1365 110.5462 114.6084 107.8087 112.3305 106.2277 104.6985 107.1008 113.0629 110.3452 109.551 107.4684 109.146 108.4734 110.4635 110.5626 110.8668 110.6903 105.7866 102.7227 111.0337 113.6676 109.8295 111.977 107.585 105.7368 112.2034 110.7597 109.3808 111.2536 107.5464 110.8499 128.0051 121.0631 115.8174 122.9462 121.1606 113.4006 108.308 109.9587 108.1279 111.8746 104.7247 109.611 130.2423 120.1438 113.0283 113.9246 106.3966 109.5352 105.4005 108.0308 118.7844 121.478 119.7325 124.2707 119.338 116.3873 122.8287 117.9491 119.193 118.9061 123.3169 117.7377 111.4804 106.2945 112.523 107.9671 111.9583 106.2031 120.2991 119.9185 119.7822 120.7998 119.6345 119.5651 111.03 109.9804 109.0832 111.8146 107.2244 107.5742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 23 23 23 18 18 18 45 45 45 13 13 13 16 16 16 7 7 7 16 16 16 7 7 7 13 13 13 17 17 17 21 21 21 8 8 21 21 8 8 17 17 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 8 8 8 14 14 14 7 7 8 8 12 12 4 4 4 6 6 6 27 27 27 5 5 5 6 6 6 28 28 28 8 8 8 18 18 18 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 15 15 15 30 30 30 9 9 11 11 30 30 6 6 6 33 33 33 34 34 34 6 6 19 19 6 6 17 17 10 10 10 20 20 20 10 10 16 16 5 5 14 14 14 14 40 40 15 15 15 41 41 41 3 3 3 5 5 5 17 17 42 42 19 19 46 46 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 18 18 18 23 23 23 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 17 17 17 17 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 16 16 16 16 16 16 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 2 9 39 20 43 44 1 9 39 6 11 27 6 11 27 12 35 36 12 35 36 15 37 38 15 37 38 6 9 28 6 9 28 14 22 14 22 3 26 3 26 4 11 27 4 11 27 4 11 27 5 9 28 5 9 28 5 9 28 13 33 34 13 33 34 13 33 34 17 19 17 19 17 19 10 31 32 10 31 32 10 31 32 10 18 29 10 18 29 10 18 29 11 15 30 11 15 30 11 15 30 1 2 39 1 2 39 1 2 39 7 31 32 7 31 32 7 31 32 16 20 16 20 16 20 4 35 36 4 35 36 4 35 36 5 22 5 22 24 40 24 40 4 37 38 4 37 38 23 41 23 41 25 42 25 42 25 46 25 46 1 43 44 1 43 44 48 49 50 48 49 50 24 47 24 47 22 47 22 47 -51.6932 74.1855 -166.8987 -84.0615 158.5256 42.6802 -82.1942 149.608 33.606 16.7382 140.4486 -100.7244 -110.3872 13.3232 132.1502 9.526 -109.6432 130.1614 136.9918 17.8226 -102.3728 40.4402 -79.5787 166.5307 -84.1597 155.8214 41.9308 -26.8331 94.8023 -145.4639 148.75 -89.6146 30.1192 15.6311 -163.7291 -159.4418 21.198 0.0008 -177.9937 174.4528 -3.5417 84.1245 -39.6329 -161.4329 -35.6878 -159.4452 78.7548 -156.9426 79.3 -42.5 154.4521 33.9315 -89.3624 -91.186 148.2935 24.9995 26.6971 -93.8235 142.8826 41.0029 -76.346 162.1906 -83.005 159.6461 38.1827 166.2243 48.8754 -72.588 -146.0881 37.2154 -18.764 164.5395 98.459 -78.2375 -61.9741 176.3234 59.5719 57.1419 -64.5606 178.6879 -179.6886 58.6089 -58.1426 -162.4241 69.4088 -46.7113 -46.1495 -174.3167 69.5632 78.4872 -49.68 -165.8 64.6163 -56.1495 -178.7015 -165.9856 73.2486 -49.3033 -52.0797 -172.8455 64.6025 60.6562 -171.6452 -57.325 -66.6049 61.0937 175.4139 178.5555 -53.7459 60.5742 -69.8794 51.5756 168.653 53.0901 174.5452 -68.3774 171.5553 -66.9897 50.0877 118.3812 -58.484 -0.9824 -177.8477 -118.4011 64.7337 -32.0015 89.0174 -152.3146 86.1991 -152.7821 -34.114 -154.3383 -33.3195 85.3486 2.9224 -177.6423 179.884 -0.6807 177.0926 -2.0856 0.6969 -178.4813 -47.7594 72.3619 -172.8262 129.1665 -110.7122 4.0997 -0.0322 179.2134 -176.7344 2.5112 179.5384 1.8713 0.2353 -177.4318 -0.2835 179.8891 178.9094 -0.918 61.5148 177.9116 -65.5345 -117.7512 -1.3543 115.1996 -125.9798 109.7285 -8.0298 52.1125 -72.1791 170.0625 0.1725 -179.5291 177.97 -1.7317 -0.1493 179.5526 179.6783 -0.6198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 19027 LenP2D= 60824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.09D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00510 0.00636 0.00729 0.00792 0.01095 0.01188 0.01247 0.01355 0.01424 0.01552 0.01666 0.01765 0.01823 0.02040 0.02106 0.02132 0.02142 0.02199 0.02203 0.02250 0.02352 0.02455 0.02613 0.02922 0.03569 0.03619 0.03654 0.03808 0.04159 0.04340 0.04373 0.04603 0.04798 0.04826 0.05004 0.05050 0.05466 0.05523 0.05682 0.05702 0.05959 0.06127 0.06222 0.06537 0.06763 0.06833 0.06896 0.07026 0.07246 0.07401 0.07537 0.07603 0.07676 0.08135 0.08353 0.08771 0.09046 0.09328 0.09608 0.09748 0.09964 0.10616 0.11208 0.11834 0.12666 0.12725 0.13678 0.15150 0.15880 0.15961 0.15976 0.15999 0.16004 0.16007 0.16034 0.16176 0.16281 0.17582 0.18122 0.19133 0.19803 0.21691 0.21955 0.22669 0.23106 0.24002 0.24136 0.24481 0.24866 0.25669 0.25905 0.26252 0.26946 0.27225 0.27417 0.28277 0.28683 0.29778 0.30841 0.31550 0.31995 0.32248 0.32628 0.33316 0.33570 0.33883 0.33899 0.33930 0.33954 0.34006 0.34018 0.34046 0.34085 0.34115 0.34154 0.34159 0.34225 0.34267 0.34289 0.34435 0.34454 0.34588 0.34913 0.35163 0.35178 0.35304 0.35478 0.36029 0.36266 0.37466 0.40090 0.40280 0.40815 0.42728 0.44396 0.45969 0.46449 0.46972 0.48244 0.52698 0.54898 0.55067 0.86720 RFO step: Lambda=-2.82738234D-07. 1 2 0.00087103 0.00000063 0.00000041 0.00000007 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 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 A104 A105 A106 A107 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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.75627 2.81344 2.77851 1.87387 2.39791 2.84929 2.83016 2.82161 2.85873 2.70908 2.65324 2.95329 2.98579 2.95046 2.87520 2.90690 2.09630 2.94113 2.08548 2.95222 2.92247 2.09648 2.91886 2.91042 2.09508 2.08986 2.08908 2.92494 2.08989 2.08566 2.10362 2.08965 2.68714 2.65456 2.88311 2.56895 2.09437 2.08735 2.66582 2.08668 2.68091 2.07093 2.85805 2.07583 2.87879 2.67783 2.06385 2.08153 2.09740 2.67035 2.06955 2.07053 2.08540 2.08929 2.07910 2.02155 1.88125 1.89558 1.98577 2.00306 1.89444 2.10302 2.25414 2.01396 1.75072 2.01439 1.92025 1.78358 1.98865 1.83784 1.95334 1.89986 1.98586 1.87423 1.90891 1.78367 1.93126 1.88188 1.98594 1.96738 1.90807 1.95258 1.95735 1.87272 2.00492 1.84817 1.81401 1.87400 1.99666 1.85761 1.90513 1.92279 1.90669 1.88831 1.91201 1.91908 1.93083 1.94809 1.86556 1.79399 1.91062 1.96652 1.93643 1.96680 1.88859 1.83194 1.93949 1.93946 1.92285 1.95205 1.87894 1.91841 2.26592 2.09850 2.00845 2.13476 2.13971 1.95845 1.89314 1.89107 1.92320 1.93591 1.85875 1.90153 2.27003 2.11095 1.93335 2.05803 1.77480 1.83615 1.93733 1.92575 2.08293 2.10578 2.09447 2.13671 2.09007 2.05621 2.10157 2.11612 2.06549 2.06496 2.13031 2.08767 1.97219 1.81177 1.89323 1.94245 1.93937 1.89940 2.09509 2.09462 2.09342 2.11345 2.07874 2.09092 1.96512 1.93805 1.87274 1.88661 1.91373 1.88615 -1.01469 1.10108 -3.07466 -1.41837 2.75819 0.74015 -1.01189 3.02923 0.94623 0.26083 2.42688 -1.74424 -1.99328 0.17277 2.28483 0.20806 -1.87012 2.32118 2.45251 0.37432 -1.71756 0.77936 -1.34937 2.92269 -1.41913 2.73533 0.72421 -0.48039 1.64014 -2.55710 2.41734 -1.74532 0.34063 0.29903 -2.80281 -2.57093 0.61041 0.15453 -2.98458 2.99646 -0.14266 1.44983 -0.69553 -2.81061 -0.61202 -2.75738 1.41073 -2.75693 1.38090 -0.73418 2.66591 0.58345 -1.60196 -1.65257 2.54816 0.36275 0.46579 -1.61667 2.48111 0.73188 -1.32721 2.85362 -1.39770 2.82639 0.72404 2.89472 0.83563 -1.26672 -2.51738 0.65321 -0.31754 2.85305 1.75299 -1.35961 -1.08196 3.09498 1.04966 0.99880 -1.10745 3.13041 3.09442 0.98817 -1.05715 -2.78868 1.21248 -0.76885 -0.79227 -3.07429 1.22756 1.42440 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0.00107 0.00088 0.00101 0.00110 0.00006 0.00021 0.00007 0.00022 -0.00011 -0.00017 -0.00012 -0.00018 0.00020 0.00023 0.00019 0.00090 0.00093 0.00088 -0.00016 -0.00005 -0.00090 -0.00080 0.00004 0.00002 -0.00015 -0.00017 -0.00005 -0.00005 0.00001 0.00001 0.00077 0.00093 0.00098 0.00066 0.00083 0.00088 -0.00179 -0.00165 -0.00154 -0.00224 -0.00210 -0.00199 -0.00003 0.00004 -0.00001 0.00006 0.00012 0.00006 0.00013 0.00006 0.00001 -0.00006 0.00027 0.00003 0.00004 0.00004 0.00009 0.00000 -0.00010 -0.00010 0.00000 -0.00006 0.00019 0.00000 0.00002 -0.00006 0.00000 -0.00004 -0.00005 0.00005 0.00021 -0.00001 0.00000 -0.00004 0.00004 -0.00005 -0.00002 0.00013 -0.00004 0.00000 -0.00009 0.00001 0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00010 -0.00005 0.00004 0.00001 0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00035 0.00006 -0.00008 -0.00009 0.00027 0.00008 0.00028 -0.00013 0.00017 0.00005 0.00002 -0.00012 0.00001 -0.00014 0.00010 -0.00018 -0.00023 0.00012 0.00006 0.00012 -0.00007 0.00024 0.00004 -0.00022 0.00009 -0.00006 0.00012 0.00010 -0.00022 -0.00001 0.00004 -0.00007 0.00028 -0.00006 0.00000 -0.00013 -0.00001 -0.00006 -0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00012 0.00011 0.00011 -0.00022 -0.00003 0.00000 0.00004 0.00012 -0.00006 -0.00013 0.00023 -0.00021 0.00005 -0.00007 0.00008 0.00000 -0.00009 -0.00014 0.00025 0.00021 -0.00007 -0.00007 -0.00003 -0.00007 0.00002 0.00004 -0.00004 0.00001 0.00014 0.00034 0.00010 -0.00019 -0.00036 -0.00006 0.00001 -0.00004 0.00002 -0.00035 0.00015 0.00020 0.00010 0.00012 -0.00022 -0.00005 -0.00004 0.00009 -0.00009 0.00009 0.00004 0.00010 -0.00023 0.00011 -0.00003 0.00007 -0.00003 0.00007 -0.00003 -0.00005 -0.00004 -0.00002 0.00002 -0.00009 0.00021 -0.00007 -0.00156 -0.00144 -0.00126 0.00011 -0.00003 -0.00022 0.00022 -0.00017 0.00021 0.00044 0.00055 0.00042 0.00020 0.00031 0.00019 -0.00066 -0.00097 -0.00091 -0.00063 -0.00094 -0.00088 -0.00018 -0.00023 -0.00018 -0.00024 -0.00029 -0.00024 0.00000 -0.00018 -0.00008 0.00088 0.00070 0.00079 -0.00005 -0.00024 -0.00110 -0.00130 0.00017 0.00057 0.00130 0.00170 -0.00010 -0.00002 -0.00029 -0.00006 0.00002 -0.00025 0.00007 0.00015 -0.00012 0.00019 0.00005 0.00024 0.00027 0.00013 0.00032 0.00005 -0.00008 0.00010 -0.00037 -0.00044 -0.00042 -0.00054 -0.00061 -0.00059 -0.00038 -0.00046 -0.00043 -0.00033 -0.00032 -0.00010 -0.00009 -0.00031 -0.00030 -0.00044 -0.00036 -0.00047 -0.00036 -0.00027 -0.00039 -0.00012 -0.00003 -0.00015 0.00017 -0.00001 0.00015 0.00010 -0.00008 0.00008 0.00001 -0.00018 -0.00001 -0.00014 -0.00014 -0.00001 0.00011 0.00011 0.00023 0.00004 0.00004 0.00016 0.00162 0.00188 0.00130 0.00136 0.00162 0.00104 0.00137 0.00163 0.00105 0.00041 0.00037 0.00047 0.00043 0.00039 0.00049 0.00026 0.00022 0.00033 -0.00007 -0.00075 -0.00029 -0.00098 -0.00016 -0.00084 0.00062 0.00074 0.00082 0.00079 0.00091 0.00099 0.00082 0.00094 0.00102 0.00011 0.00029 0.00011 0.00029 -0.00016 -0.00018 -0.00016 -0.00018 0.00018 0.00021 0.00017 0.00086 0.00089 0.00085 -0.00014 -0.00004 -0.00087 -0.00078 0.00003 -0.00003 -0.00019 -0.00025 -0.00006 -0.00002 -0.00004 0.00000 0.00073 0.00086 0.00091 0.00063 0.00076 0.00082 -0.00181 -0.00164 -0.00156 -0.00221 -0.00205 -0.00196 -0.00002 0.00004 0.00003 0.00009 0.00015 0.00009 0.00012 0.00006 2.75628 2.81338 2.77878 1.87391 2.39795 2.84933 2.83025 2.82161 2.85863 2.70898 2.65324 2.95323 2.98597 2.95046 2.87522 2.90684 2.09630 2.94110 2.08543 2.95227 2.92267 2.09648 2.91886 2.91037 2.09512 2.08981 2.08906 2.92507 2.08984 2.08566 2.10353 2.08966 2.68719 2.65458 2.88313 2.56897 2.09436 2.08733 2.66585 2.08665 2.68093 2.07094 2.85816 2.07578 2.87883 2.67784 2.06386 2.08148 2.09742 2.67033 2.06954 2.07056 2.08539 2.08932 2.07904 2.02190 1.88130 1.89550 1.98568 2.00333 1.89453 2.10330 2.25401 2.01413 1.75077 2.01442 1.92013 1.78359 1.98851 1.83794 1.95316 1.89962 1.98598 1.87429 1.90902 1.78360 1.93151 1.88192 1.98572 1.96747 1.90801 1.95270 1.95746 1.87250 2.00490 1.84821 1.81394 1.87428 1.99660 1.85761 1.90499 1.92278 1.90662 1.88830 1.91201 1.91904 1.93077 1.94808 1.86568 1.79411 1.91073 1.96630 1.93640 1.96679 1.88862 1.83206 1.93943 1.93932 1.92308 1.95184 1.87899 1.91834 2.26600 2.09850 2.00836 2.13462 2.13995 1.95866 1.89307 1.89100 1.92316 1.93583 1.85877 1.90157 2.26999 2.11096 1.93348 2.05838 1.77490 1.83596 1.93697 1.92569 2.08294 2.10574 2.09450 2.13635 2.09022 2.05642 2.10167 2.11624 2.06527 2.06492 2.13026 2.08776 1.97210 1.81186 1.89327 1.94255 1.93914 1.89951 2.09506 2.09469 2.09339 2.11352 2.07872 2.09088 1.96509 1.93803 1.87276 1.88652 1.91394 1.88608 -1.01626 1.09964 -3.07591 -1.41826 2.75816 0.73993 -1.01167 3.02906 0.94644 0.26127 2.42743 -1.74382 -1.99308 0.17308 2.28502 0.20741 -1.87110 2.32027 2.45188 0.37338 -1.71844 0.77917 -1.34960 2.92250 -1.41937 2.73504 0.72397 -0.48038 1.63996 -2.55718 2.41822 -1.74463 0.34142 0.29898 -2.80306 -2.57203 0.60911 0.15470 -2.98401 2.99776 -0.14096 1.44973 -0.69555 -2.81090 -0.61208 -2.75736 1.41048 -2.75686 1.38105 -0.73430 2.66610 0.58351 -1.60172 -1.65230 2.54829 0.36307 0.46584 -1.61675 2.48121 0.73151 -1.32765 2.85320 -1.39824 2.82578 0.72345 2.89434 0.83518 -1.26715 -2.51771 0.65288 -0.31764 2.85296 1.75268 -1.35991 -1.08240 3.09462 1.04918 0.99844 -1.10773 3.13002 3.09430 0.98814 -1.05730 -2.78851 1.21247 -0.76870 -0.79216 -3.07438 1.22764 1.42440 -0.85781 -2.83898 1.10309 -1.01392 -3.12112 -2.92244 1.24373 -0.86347 -0.93146 -3.04847 1.12752 1.25268 -2.86517 -0.77504 -1.00263 1.16271 -3.03034 -3.01350 -0.84816 1.24197 -1.19007 0.90438 2.97944 0.98349 3.07793 -1.13019 3.07691 -1.11182 0.96324 2.05446 -1.06392 -0.04555 3.11926 -2.14891 1.01590 -0.59346 1.49598 -2.69807 1.44752 -2.74623 -0.65709 -2.71482 -0.62538 1.46375 0.02664 3.13294 -3.14073 -0.03443 3.12723 -0.01646 0.01720 -3.12649 -0.85704 1.25449 -2.97485 2.26125 -1.91040 0.14344 -0.00215 3.11811 -3.11877 0.00148 3.12761 0.00986 0.02964 -3.08812 0.00362 3.13444 -3.13588 -0.00506 1.13000 -3.12256 -1.00270 -1.99065 0.03998 2.15984 -2.35659 1.80849 -0.24912 0.78210 -1.33600 2.88957 -0.00858 -3.13775 3.10977 -0.01940 -0.00797 3.12112 -3.13880 -0.00972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.005499 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.004876e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 18 23 18 45 21 7 13 16 8 17 21 7 8 12 14 11 27 9 28 10 18 29 11 15 30 31 32 13 33 34 35 36 17 19 16 20 37 38 22 39 24 40 23 41 26 25 42 43 44 25 46 47 48 49 50 1.4586 1.4888 1.4703 0.9916 1.2689 1.5078 1.4977 1.4931 1.5128 1.4336 1.404 1.5628 1.58 1.5613 1.5215 1.5383 1.1093 1.5564 1.1036 1.5622 1.5465 1.1094 1.5446 1.5401 1.1087 1.1059 1.1055 1.5478 1.1059 1.1037 1.1132 1.1058 1.422 1.4047 1.5257 1.3594 1.1083 1.1046 1.4107 1.1042 1.4187 1.0959 1.5124 1.0985 1.5234 1.417 1.0921 1.1015 1.1099 1.4131 1.0952 1.0957 1.1035 1.1056 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 18 18 7 7 13 8 8 17 7 7 7 8 8 12 4 4 4 6 6 11 5 5 5 6 6 9 8 8 8 10 10 18 9 9 9 11 11 15 7 7 7 10 10 31 6 6 6 13 13 33 4 4 4 12 12 35 6 6 17 10 10 16 4 4 4 15 15 37 5 5 14 1 1 1 2 2 9 14 14 24 15 15 23 3 3 5 17 17 25 1 1 1 20 20 43 19 19 25 22 22 24 21 21 21 48 48 49 1 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 45 13 16 16 17 21 21 8 12 14 12 14 14 6 11 27 11 27 27 6 9 28 9 28 28 10 18 29 18 29 29 11 15 30 15 30 30 10 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 17 19 19 16 20 20 15 37 38 37 38 38 14 22 22 2 9 39 9 39 39 24 40 40 23 41 41 5 26 26 25 42 42 20 43 44 43 44 44 25 46 46 24 47 47 48 49 50 49 50 50 115.8263 107.7875 108.6086 113.7762 114.7669 108.5436 120.4941 129.1528 115.3915 100.3088 115.4162 110.0225 102.1917 113.9414 105.3003 111.9182 108.8537 113.7816 107.3853 109.3723 102.1969 110.6533 107.8236 113.7862 112.7224 109.3244 111.8745 112.1481 107.2987 114.8732 105.8924 103.9354 107.3724 114.4002 106.4333 109.1557 110.1678 109.2452 108.1923 109.5502 109.9554 110.6284 111.6171 106.8888 102.7883 109.4706 112.6735 110.949 112.6891 108.208 104.9623 111.1248 111.1226 110.1712 111.8444 107.6554 109.9169 129.8276 120.2354 115.0759 122.3129 122.5963 112.211 108.4688 108.3503 110.191 110.9193 106.4986 108.9497 130.0633 120.9488 110.7726 117.9166 101.6887 105.2035 111.001 110.3373 119.3432 120.6522 120.0045 122.4243 119.7524 117.8123 120.4111 121.2447 118.344 118.3135 122.0576 119.6148 112.9983 103.8066 108.4743 111.2941 111.1179 108.8275 120.04 120.0129 119.9443 121.092 119.1031 119.8012 112.5934 111.0422 107.3001 108.0947 109.6489 108.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 23 23 23 18 18 18 45 45 45 13 13 13 16 16 16 7 7 7 16 16 16 7 7 7 13 13 13 17 17 17 21 21 21 8 8 21 21 8 8 17 17 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 8 8 8 14 14 14 7 7 8 8 12 12 4 4 4 6 6 6 27 27 27 5 5 5 6 6 6 28 28 28 8 8 8 18 18 18 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 15 15 15 30 30 30 9 9 11 11 30 30 6 6 6 33 33 33 34 34 34 6 6 19 19 6 6 17 17 10 10 10 20 20 20 10 10 16 16 5 5 14 14 14 14 40 40 15 15 15 41 41 41 3 3 3 5 5 5 17 17 42 42 19 19 46 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 18 18 18 23 23 23 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 17 17 17 17 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 16 16 16 16 16 16 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 2 9 39 20 43 44 1 9 39 6 11 27 6 11 27 12 35 36 12 35 36 15 37 38 15 37 38 6 9 28 6 9 28 14 22 14 22 3 26 3 26 4 11 27 4 11 27 4 11 27 5 9 28 5 9 28 5 9 28 13 33 34 13 33 34 13 33 34 17 19 17 19 17 19 10 31 32 10 31 32 10 31 32 10 18 29 10 18 29 10 18 29 11 15 30 11 15 30 11 15 30 1 2 39 1 2 39 1 2 39 7 31 32 7 31 32 7 31 32 16 20 16 20 16 20 4 35 36 4 35 36 4 35 36 5 22 5 22 24 40 24 40 4 37 38 4 37 38 23 41 23 41 25 42 25 42 25 46 25 46 1 43 44 1 43 44 48 49 50 48 49 50 24 47 24 47 22 47 22 -58.1376 63.0872 -176.1649 -81.2665 158.0327 42.4076 -57.9769 173.5622 54.2149 14.9445 139.0501 -99.9379 -114.2067 9.8989 130.9109 11.9212 -107.15 132.994 140.5182 21.447 -98.4089 44.6538 -77.3133 167.4578 -81.31 156.7229 41.494 -27.5241 93.9731 -146.5109 138.5033 -99.9995 19.5165 17.1332 -160.5894 -147.3035 34.9739 8.8541 -171.004 171.6842 -8.1739 83.069 -39.8508 -161.0361 -35.0662 -157.986 80.8287 -157.9604 79.1198 -42.0655 152.7456 33.4294 -91.7853 -94.685 145.9988 20.7841 26.688 -92.6282 142.1571 41.9336 -76.0434 163.5006 -80.0825 161.9405 41.4845 165.8552 47.8782 -72.5778 -144.2354 37.4261 -18.1939 163.4676 100.4389 -77.8997 -61.9916 177.3292 60.1409 57.2269 -63.4523 179.3594 177.297 56.6178 -60.5705 -159.7796 69.4698 -44.0521 -45.3935 -176.1441 70.3341 81.6119 -49.1388 -162.6606 63.2102 -58.0858 -178.8262 -167.4499 71.2541 -49.4863 -53.3709 -174.6668 64.5927 71.6806 -164.2695 -44.481 -57.524 66.5258 -173.6856 -172.7392 -48.6893 71.0993 -68.2095 51.796 170.6824 56.3248 176.3303 -64.7832 176.2791 -63.7154 55.1711 117.7156 -60.9149 -2.5932 178.7763 -123.1144 58.2551 -34.0382 85.671 -154.6352 82.8912 -157.3996 -37.7058 -155.5946 -35.8855 83.8084 1.5199 179.4877 -179.9569 -1.9892 179.1867 -0.9327 0.9948 -179.1245 -49.1152 71.865 -170.4564 129.511 -109.5088 8.1698 -0.1149 178.6571 -178.6426 0.1294 179.1973 0.5667 1.709 -176.9216 0.2105 179.5917 -179.6709 -0.2898 64.7025 -178.9587 -57.5028 -114.0922 2.2467 123.7025 -134.9193 103.7129 -14.1841 44.9376 -76.4302 165.6728 -0.4904 -179.782 178.1746 -1.117 -0.465 178.8217 -179.8466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 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2.425891 8.504435 0.000000 2.120299 2.481295 5.400706 5.315920 5.526414 5.538578 5.326567 4.475943 3.291607 2.939323 4.431130 6.415133 5.858133 6.520817 2.843956 4.304906 6.506723 2.630796 7.649946 2.174594 5.924952 7.605154 1.109898 8.616739 8.587711 7.329334 6.357884 4.346948 3.974832 2.468454 4.942934 4.755805 7.387039 6.724824 5.268768 6.780948 4.662340 4.703963 3.611298 7.948806 3.002011 7.868903 1.798402 0.000000 2.575327 0.991612 4.751870 6.704873 4.847142 5.864851 6.160643 4.527136 3.265949 3.944795 5.237312 7.039222 7.075721 6.274700 4.693881 6.189182 5.743080 2.008965 7.387438 4.419487 5.023648 6.435284 3.189785 7.951928 7.521823 6.066835 7.098606 4.733068 3.346905 3.476097 5.207647 5.898760 7.982883 7.145036 6.575894 8.145379 6.640331 6.806997 2.349551 8.000251 5.373497 6.374034 3.736407 2.737122 0.000000 8.802021 8.094056 7.567794 6.604038 5.325499 4.819855 5.297049 5.801234 6.358848 6.852274 5.800163 5.512334 6.799462 3.430636 7.900749 7.810465 3.911199 7.620517 2.183184 9.046194 6.409621 3.452603 9.473979 1.095160 2.177417 6.429781 4.699434 6.745941 5.716522 7.475733 5.095885 6.422531 5.038490 5.894350 7.556312 7.349934 8.055704 8.685498 7.545904 2.514494 9.832625 4.343651 10.506543 9.540083 8.905157 0.000000 8.417331 7.605096 6.682003 7.693317 4.731485 5.413465 6.369626 5.771934 6.297922 7.281760 6.693450 6.236897 7.658957 3.910020 8.441723 8.749115 3.419970 7.156677 3.444471 9.344051 5.419976 2.172298 9.408437 2.176306 1.095678 4.959614 6.169251 6.683574 5.552486 7.817609 5.925875 7.559824 6.103055 6.251685 8.126423 8.383818 9.193351 9.603752 6.750837 4.348500 10.211718 2.489749 10.358743 9.491216 8.212805 2.504307 0.000000 6.237065 6.571550 3.250359 6.929831 2.759585 4.658485 6.200375 4.184009 5.249268 6.644652 6.819338 4.915268 6.211834 4.025507 7.258308 7.790166 2.825557 5.515524 4.861007 7.643014 2.197787 2.704889 7.541255 4.780965 3.840784 1.103544 6.595338 4.444791 5.169737 7.386027 6.612232 7.908230 5.326005 4.215966 6.148024 6.942310 8.662635 8.282248 4.712555 5.851834 8.285136 2.361387 8.182082 8.047683 6.916830 5.734578 4.308272 0.000000 5.665627 5.645640 3.069428 7.537413 2.947153 5.287568 6.710051 4.388557 4.973475 6.513451 6.945780 5.922237 7.037430 4.705601 7.292807 8.136045 3.300274 4.834932 5.641717 7.524917 2.180039 3.051623 7.082353 5.497912 4.362664 1.105605 7.250708 4.712518 4.761067 7.026212 6.637178 8.047525 6.512690 5.356609 6.823720 7.924137 8.965493 8.700835 3.857702 6.695057 8.283443 2.262499 7.679601 7.444371 5.804146 6.479111 4.707120 1.788313 0.000000 5.747845 6.429724 2.522795 7.575474 3.388479 5.555881 7.063949 4.636138 5.543929 7.013792 7.552794 5.746078 6.759278 5.306941 7.442959 8.177830 4.085040 5.328240 6.370518 7.504388 2.127914 4.210019 7.164008 6.447568 5.495933 1.100211 7.673918 4.563384 5.669100 7.667820 7.483154 8.646198 6.391117 4.917093 6.395081 7.508908 9.140091 8.532670 4.358650 7.329959 8.064319 3.680294 7.594521 7.762504 6.542578 7.448881 5.948921 1.801329 1.785320 0.000000 0.3105350 0.2092577 0.1630727 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= 302 303 303 303 303 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 20910 NPrTT= 106648 LenC2= 18958 LenP2D= 60453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 302 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.80989965542 -1147.77393710237 0.035962553050 -1148.09872251813 -0.324785415755 -1148.12727641363 -0.028553895505 -1148.26298554070 -0.135709127065 -1148.26676463927 -0.003779098573 -1148.26729500070 -0.000530361427 -1148.26747574119 -0.000180740499 -1148.26748652504 -0.000010783845 -1148.26777564459 -0.000289119547 -1148.26778432106 -0.000008676472 -1148.26778226315 0.000002057910 -1148.26778483964 -0.000002576488 -1148.26778487344 -0.000000033806 -1148.26778487561 -0.000000002168 -1148.26778487594 -0.000000000330 -1148.26778487597 -0.000000000029 -1148.26778487606 -0.000000000094 -1148.26778488 18 1.144172473198e+03 -7.859979669016e+03 2.976228646305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 8.29803143e-01 -3.11149324e-01 7.00696032e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 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 0.010434898 0.026579794 -0.007363777 -0.009527934 -0.017129297 0.018157265 -0.044643604 0.008021395 -0.014071974 -0.008628050 -0.003244068 -0.001932692 -0.004709294 -0.008171520 0.007676994 0.013458582 0.012124148 0.003049440 0.000649392 -0.002569213 0.009107285 -0.017594895 0.004032911 0.002229327 -0.005420843 -0.000692546 0.003380138 0.005013428 -0.004838964 0.000012999 -0.005385274 -0.003839346 0.001033483 0.004838281 -0.001914292 -0.010440005 -0.000124314 -0.004230698 -0.011058527 -0.007382994 -0.011075834 0.001383697 0.004679703 -0.005716123 -0.003843687 -0.010512934 -0.005543991 0.010476289 -0.002444542 0.003472905 -0.003189021 0.028960973 -0.003928344 -0.009453242 -0.004852917 -0.005217867 -0.001602162 -0.010601245 -0.003382647 -0.002348082 0.025492426 -0.000079024 0.000402138 0.011564396 0.012506053 0.004340973 -0.024243289 -0.007198038 -0.006900557 0.014817948 -0.004494035 0.005839871 0.007361981 -0.001791451 0.002800091 0.007009761 0.001626009 -0.001595927 0.011324794 -0.001841038 0.001455003 -0.004307852 0.002589166 -0.002561825 0.004419608 0.000413794 0.003505644 -0.002857683 0.008212998 0.004474942 0.004942368 0.001918385 0.002296101 -0.002664801 -0.005432871 0.000474682 0.005248949 -0.002259325 0.002541122 0.002536479 0.004429936 -0.002477176 -0.007932521 0.006406908 -0.002331288 -0.000969729 -0.004762125 -0.006533227 -0.002709230 -0.006519760 0.005474444 -0.000274756 0.001584814 -0.004861806 0.004345018 0.005008446 -0.014202337 -0.003493945 -0.006840236 0.000324980 -0.003835881 -0.003255347 -0.006432835 0.000210380 0.007072741 -0.001626058 -0.001544064 0.006225468 -0.002850388 0.001370592 0.000663208 0.010723984 -0.004178415 0.014206341 0.005438254 0.004377496 -0.003808114 0.002515963 0.005021002 0.002499699 0.001722975 0.009821488 -0.003155987 0.002064436 0.007762311 0.001865103 0.006193704 -0.004821247 0.001471877 -0.001419630 0.044643604 0.008488764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.29133854478 -1148.29135270831 -0.000014163521 -1148.29135247966 0.000000228644 -1148.29135283150 -0.000000351835 -1148.29135284866 -0.000000017167 -1148.29135285456 -0.000000005893 -1148.29135285466 -0.000000000108 -1148.29135285475 -0.000000000083 -1148.29135285479 -0.000000000040 -1148.29135285 9 1.142647874244e+03 -7.799226101557e+03 2.946812034700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763335 -18.755765 -18.732437 -14.043902 -13.984813 -10.002722 -9.986607 -9.954252 -9.942901 -9.935302 -9.930714 -9.926127 -9.921655 -9.918802 -9.917288 -9.916476 -9.915215 -9.914430 -9.911708 -9.909648 -9.908784 -9.905900 -9.901897 -9.900501 -9.898334 -9.892258 -0.956549 -0.949201 -0.896523 -0.880697 -0.850118 -0.779784 -0.756835 -0.748056 -0.708803 -0.694021 -0.686822 -0.683031 -0.667555 -0.643234 -0.634155 -0.611812 -0.581483 -0.569775 -0.568564 -0.553995 -0.525363 -0.512838 -0.507677 -0.495845 -0.471745 -0.459476 -0.452366 -0.449686 -0.435733 -0.433652 -0.428585 -0.416941 -0.414782 -0.410244 -0.404655 -0.397273 -0.396448 -0.393131 -0.387732 -0.364061 -0.356477 -0.355702 -0.353712 -0.351355 -0.347874 -0.341221 -0.337212 -0.331135 -0.329255 -0.324536 -0.323364 -0.319016 -0.315696 -0.305227 -0.299987 -0.294847 -0.286139 -0.281388 -0.276675 -0.263597 -0.252739 -0.237750 -0.230783 -0.214813 -0.205653 -0.197593 -0.191011 -0.156793 -0.052957 -0.047325 -0.032931 -0.013036 0.046492 0.065578 0.074849 0.078738 0.080669 0.083482 0.087731 0.091797 0.100988 0.102073 0.105414 0.109784 0.113791 0.117574 0.122448 0.128989 0.133762 0.135242 0.138629 0.140472 0.144267 0.146554 0.151023 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13244 0.85927 0.95132 0.89801 0.98270 1.21390 1.20346 0.17613 0.40703 0.39725 1.13236 0.85942 0.94395 0.91914 1.28204 1.08987 1.06582 0.48815 0.31313 0.35600 1.13252 0.85916 0.97161 0.87582 1.11519 1.19203 1.06742 0.27609 0.39995 0.36410 1.15940 0.83081 0.82899 0.75636 0.88774 1.23371 0.88168 0.03128 0.36904 0.05706 1.15924 0.83091 0.81805 0.76658 0.95637 1.01235 1.09980 0.11797 0.15293 0.31943 1.17433 0.81373 0.71600 0.60664 0.85946 0.86273 0.86808 -0.01860 -0.05894 -0.08493 1.17439 0.81395 0.72528 0.62091 0.84746 0.88900 0.84319 0.10128 0.18862 0.02823 1.17438 0.81379 0.72115 0.71936 0.81764 0.81660 0.94241 0.04418 0.03448 0.23684 1.17430 0.81393 0.72211 0.58987 0.87685 0.86251 0.88949 0.06064 -0.03388 0.05785 1.17428 0.81400 0.71597 0.65882 0.86997 0.86165 0.90387 0.08368 0.02881 0.12128 1.17424 0.81411 0.71859 0.68691 0.89969 0.89361 0.88418 0.18360 0.14648 0.14598 1.17430 0.81406 0.72364 0.67465 0.88054 0.91737 0.86160 0.12945 0.21728 0.13138 1.17435 0.81417 0.73301 0.63682 0.87820 0.91465 0.83150 0.09589 0.22457 0.10580 1.17434 0.81373 0.75001 0.44017 0.89123 0.90801 0.80541 -0.04959 -0.14725 0.15496 1.17446 0.81389 0.75726 0.36694 0.85149 0.89215 0.80953 0.03184 -0.11613 -0.08514 1.17430 0.81410 0.72775 0.72581 0.80833 0.89969 0.93647 0.13487 0.18710 0.25737 1.17435 0.81383 0.75960 0.34644 0.86907 0.89750 0.81762 -0.05100 0.00356 0.17270 1.17459 0.81383 0.75679 0.60026 0.81340 0.95801 0.69582 0.14375 0.20857 0.06325 1.17436 0.81400 0.74882 0.57049 0.89203 0.94041 0.79013 0.08011 0.21156 0.21539 1.17440 0.81405 0.74528 0.56851 0.86998 0.87903 0.85527 0.21707 0.09166 0.23615 1.17455 0.81412 0.79208 0.26697 0.89928 0.81929 0.75891 0.02966 0.11992 0.15943 1.17432 0.81405 0.74818 0.54218 0.88776 0.94304 0.80318 0.06170 0.13155 0.20015 1.17438 0.81413 0.74275 0.64245 0.78380 0.85641 0.96001 0.09109 0.12410 0.16604 1.17440 0.81414 0.75234 0.53368 0.89458 0.91940 0.79379 0.10013 0.04312 0.22949 1.17441 0.81412 0.75324 0.55329 0.90457 0.91249 0.78667 0.15175 -0.01863 0.21621 1.17418 0.81428 0.72452 0.72830 0.88712 0.91958 0.93489 0.17196 0.21414 0.22879 0.52177 0.24846 0.50966 0.18489 0.51171 0.25319 0.51039 0.22743 0.51284 0.24897 0.51456 0.26277 0.51389 0.26262 0.51320 0.24127 0.51405 0.27922 0.51612 0.25791 0.51458 0.25580 0.51470 0.24511 0.51771 0.21505 0.51582 0.24310 0.51586 0.25255 0.51682 0.23861 0.51663 0.26814 0.50919 0.27424 0.48501 0.16200 0.51560 0.25582 0.51569 0.25688 0.50643 0.24457 0.50606 0.26211 0.50529 0.23222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O 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 -0.221527 -0.449868 -0.253913 -0.036081 -0.233630 0.261501 -0.232316 -0.320832 -0.013679 -0.232332 -0.547385 -0.524279 -0.408975 0.258972 0.503709 -0.665801 0.196314 -0.228273 -0.437296 -0.451404 0.165782 -0.306110 -0.355162 -0.255050 -0.248118 -0.797756 0.229776 0.305455 0.235098 0.262181 0.238189 0.222672 0.223495 0.245532 0.206729 0.225972 0.229627 0.240186 0.267243 0.241081 0.231593 0.244565 0.215234 0.216569 0.352986 0.228577 0.227431 0.249000 0.231826 0.262492 0.00000 7.53377792e-01 -5.10636337e-01 6.18594407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9149 -1.2979 1.5723 2.7971 -136.7345 -153.1239 -156.2118 5.0297 -0.4291 6.7953 11.9556 -4.4339 -7.5217 5.0297 -0.4291 6.7953 6.4093 23.6750 -14.0399 32.2335 19.4670 14.9153 0.0563 -16.9146 45.0092 -21.9618 -4973.0062 -3148.3551 -1446.4573 -76.1788 145.8461 -77.9714 82.1871 -28.1863 23.8820 -1285.8445 -1089.5779 -741.3735 5.8140 -74.4735 -9.0855 0 -1148.2913529 4.523E-9 2.8E-5 8.8886902,-3.2964853,-5.5922048,3.7394447,-0.3190023,5.0521113 C01[X(C21H24N2O3)] 0.7533778 -0.5106363 0.6185944 @ -0.000071172 0.000006960 0.000015474 0.000009763 0.000052674 0.000081893 -0.000035944 0.000048333 -0.000037300 -0.000024059 -0.000014726 0.000004224 0.000059798 -0.000046024 -0.000057527 0.000020517 0.000016926 0.000033676 0.000017950 0.000015050 0.000009326 0.000013367 0.000042439 0.000000692 0.000036805 -0.000015487 -0.000034752 -0.000006590 -0.000017430 -0.000004598 -0.000034579 -0.000016109 -0.000003354 0.000031900 -0.000042643 -0.000008968 -0.000013890 0.000051181 -0.000020838 0.000005797 -0.000074420 -0.000017548 0.000038732 0.000014635 -0.000008268 0.000002119 -0.000012745 0.000061271 -0.000058272 0.000077319 0.000001031 0.000011043 -0.000029892 -0.000123608 -0.000005194 0.000011114 -0.000001434 -0.000027339 -0.000002037 -0.000021345 0.000054560 -0.000001774 0.000092519 -0.000021732 0.000009093 -0.000022059 -0.000048533 0.000027051 0.000015981 0.000017722 -0.000001255 0.000004935 -0.000004397 -0.000034204 -0.000007594 -0.000016444 -0.000013408 -0.000039148 -0.000013116 -0.000008187 -0.000016616 -0.000000272 0.000009417 0.000025335 0.000005065 -0.000011825 -0.000005628 -0.000012449 -0.000001041 0.000001262 -0.000020690 -0.000006695 -0.000025445 -0.000000622 -0.000014516 -0.000015884 -0.000021130 0.000022161 -0.000005174 -0.000004082 0.000017002 0.000015718 0.000010051 -0.000037175 0.000007641 0.000009657 -0.000003927 0.000006961 0.000003401 -0.000006198 -0.000004104 0.000019554 0.000011023 0.000004631 -0.000003720 0.000007216 0.000050912 -0.000004758 -0.000002014 -0.000002147 0.000022966 0.000011240 0.000011508 -0.000002508 0.000010368 -0.000018717 0.000019017 -0.000002042 0.000005918 0.000004315 -0.000006871 -0.000004805 0.000015269 -0.000013260 0.000000453 -0.000003303 0.000003636 -0.000003890 0.000002752 -0.000003184 0.000000194 0.000008180 -0.000015922 0.000035287 0.000008116 0.000004261 -0.000001997 0.000006380 -0.000014090 0.000025902 328.2362999999998 AuxInfo=1/0/N:26,24,25,19,22,20,12,13,23,11,16,21,15,10,14,17,7,9,8,18,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,16.3,24.1/rA:50OOO1NNCCCCCCCCC3C3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s9;s7s10;s6;s4s12;s6;s10;s4s15;s5s14;s1s2s9;s14;s15;s3s5;s17;s1s20;s19;s22s24;s21;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s18;s19;s20;s22;s23;s23;s2;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2194 CBGUSER 000010513 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,19,22,20,12,13,23,11,16,21,15,10,14,17,7,9,8,18,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,16.3,24.1/rA:50OOO1NNCCCCCCCCC3C3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s9;s7s10;s6;s4s12;s6;s10;s4s15;s5s14;s1s2s9;s14;s15;s3s5;s17;s1s20;s19;s22s24;s21;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s18;s19;s20;s22;s23;s23;s2;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3769.inp" -scrdir="/scratch/" chk=000010513-Freq.chk nprocshared=24 mem=100GB #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 000010513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000049 0.008615 0.002297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.391998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2561.4748187711 308 720 308 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,19,22,20,12,13,23,11,16,21,15,10,14,17,7,9,8,18,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,16.3,24.1/rA:50OOO1NNCCCCCCCCC3C3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s9;s7s10;s6;s4s12;s6;s10;s4s15;s5s14;s1s2s9;s14;s15;s3s5;s17;s1s20;s19;s22s24;s21;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s18;s19;s20;s22;s23;s23;s2;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410479 0.000000 3.346026 4.560057 0.000000 5.104563 5.839156 5.707281 0.000000 3.998722 4.261978 2.320598 4.599530 0.000000 4.662067 5.014596 4.155413 2.441184 2.407257 0.000000 5.053193 5.221015 5.432717 1.507781 3.807223 1.562814 0.000000 3.240651 3.791216 2.827803 3.257541 1.512774 1.580010 2.656402 0.000000 2.575112 2.397115 3.589288 3.708096 2.524222 2.627239 2.991254 1.556381 0.000000 3.168594 3.020566 4.925968 2.975844 3.885451 2.992116 2.497125 2.583550 1.562247 0.000000 4.637607 4.256998 5.769617 2.524129 4.191827 2.597596 1.538267 3.019446 2.503469 1.544593 0.000000 5.383307 6.260190 4.456684 2.415714 3.258512 1.561315 2.398625 2.573598 3.894161 4.131658 3.796639 0.000000 5.134515 6.307650 5.018911 1.497655 4.252379 2.429661 2.440802 3.112523 4.083073 3.848337 3.696468 1.547811 0.000000 5.571994 5.444770 4.547710 3.813148 2.324036 1.521489 2.607370 2.413859 3.290942 3.953262 3.344153 2.584690 3.826211 0.000000 3.133736 3.940544 5.122919 2.505875 4.586804 3.467699 2.880359 3.103333 2.607781 1.540125 2.513750 4.069370 3.246422 4.792919 0.000000 4.548642 5.388921 6.000620 1.493132 5.252826 3.491382 2.513593 3.756139 3.712582 2.586774 2.695444 3.683504 2.519131 4.906286 1.525677 0.000000 5.245544 5.059874 3.681364 4.844665 1.433585 2.410594 3.742563 2.392289 3.252863 4.394026 4.209504 3.388480 4.658933 1.421972 5.310915 5.750054 0.000000 1.458556 1.470323 3.222828 4.957129 3.127015 3.998065 4.477601 2.574655 1.546504 2.620057 3.915248 5.062987 5.148735 4.602640 3.284431 4.673142 4.185725 0.000000 6.891533 6.521790 5.904374 4.494184 3.651824 2.650655 3.209012 3.785835 4.478465 4.904265 3.922651 3.447656 4.674583 1.404731 5.807340 5.704373 2.450909 5.854054 0.000000 2.502691 3.907803 5.023660 3.633645 5.098575 4.472280 4.159409 3.731375 3.199332 2.541334 3.807079 4.916494 4.014481 5.800666 1.359430 2.531875 6.082360 3.237088 6.943835 0.000000 4.048789 4.689491 1.268921 5.620898 1.404035 3.632677 5.058587 2.532871 3.448590 4.893421 5.452789 4.111481 5.017429 3.632830 5.383943 6.156520 2.562852 3.468388 4.907075 5.584656 0.000000 6.343130 5.840349 4.540344 6.174814 2.578470 3.751996 4.973052 3.756454 4.405880 5.589529 5.323859 4.655401 6.012232 2.464807 6.639377 7.106627 1.410691 5.169910 2.855120 7.400730 3.293162 0.000000 1.488810 2.941152 4.699516 4.893302 5.104215 5.144186 5.096131 4.014104 3.165624 2.993736 4.509315 5.806747 5.188640 6.255863 2.517991 3.939112 6.222238 2.497189 7.480821 1.512418 5.371606 7.408960 0.000000 7.769939 7.157730 6.476662 5.901077 4.231736 3.903383 4.581280 4.767086 5.381744 6.006588 5.103575 4.687190 6.018562 2.437020 7.049371 7.072426 2.816070 6.603973 1.418675 8.132083 5.323771 2.464345 8.504726 0.000000 7.526117 6.850682 5.899864 6.603326 3.811862 4.319448 5.296313 4.746622 5.342314 6.286645 5.688709 5.172161 6.573746 2.814450 7.395307 7.667531 2.427822 6.305510 2.452875 8.320351 4.660780 1.417047 8.464373 1.413089 0.000000 5.442216 5.831872 2.436436 6.929993 2.514553 4.751401 6.254636 3.915347 4.799973 6.284297 6.698821 5.141841 6.259372 4.338462 6.878260 7.597438 3.046053 4.784550 5.369525 7.105047 1.523390 3.131234 6.825294 5.413672 4.454336 0.000000 6.141463 6.136701 6.294181 2.141260 4.464357 2.170019 1.109314 3.553916 3.950225 3.467131 2.174603 2.772513 3.020935 2.708841 3.909446 3.307586 4.060308 5.478251 2.791943 5.219245 5.771753 5.113314 6.184388 4.168829 5.137602 6.810922 0.000000 2.871797 4.129523 2.418210 3.307185 2.128004 2.249752 3.206602 1.103587 2.185633 3.002337 3.692931 2.617623 2.819903 3.325140 2.987310 3.633722 3.263859 2.730846 4.693861 3.296176 2.596270 4.609232 3.639211 5.712758 5.670293 4.077185 4.176152 0.000000 3.436061 2.447913 4.108420 4.347655 2.612687 2.923990 3.292041 2.163324 1.109411 2.149559 2.617376 4.396102 4.833392 3.074194 3.513860 4.504695 2.933190 2.109229 4.076950 4.213225 3.673614 3.839707 4.071621 4.778405 4.670044 4.790505 4.037590 3.062925 0.000000 3.317363 2.581974 5.579754 3.961687 4.654081 4.032520 3.471020 3.509795 2.156322 1.108667 2.189909 5.235284 4.922573 4.819884 2.174108 3.331536 5.148090 2.746522 5.683443 2.842320 5.590582 6.211396 2.932587 6.672616 6.892212 6.938990 4.328421 3.930770 2.458994 0.000000 5.079331 4.219723 5.961948 3.472999 4.120346 2.871112 2.174359 3.284669 2.673702 2.193719 1.105908 4.281188 4.516944 3.086745 3.484931 3.798640 3.864012 4.075924 3.463813 4.689737 5.452025 4.759394 5.147134 4.444189 4.993610 6.536461 2.482470 4.180794 2.306908 2.562466 0.000000 5.355498 4.937447 6.798414 2.780554 5.292217 3.546526 2.179251 4.072139 3.485942 2.205902 1.105493 4.542878 4.188215 4.303930 2.817226 2.679286 5.271502 4.771243 4.673352 4.107678 6.540560 6.342644 4.945755 5.859091 6.582147 7.801899 2.514117 4.635908 3.605934 2.523008 1.776373 0.000000 6.452696 7.162758 5.408477 2.866825 4.007384 2.193594 2.749618 3.512778 4.768617 4.906001 4.257727 1.105920 2.200639 2.750458 4.920713 4.308133 3.771770 6.042144 3.158719 5.879103 4.915198 4.852119 6.835833 4.374582 5.079796 5.746687 2.668500 3.700018 5.111927 5.987689 4.634218 4.884445 0.000000 5.377415 6.470627 3.830426 3.374054 3.027546 2.232564 3.397170 2.713901 4.221914 4.760615 4.671120 1.103684 2.220747 2.984058 4.660442 4.473178 3.360995 5.146713 3.967061 5.278166 3.535514 4.554398 6.006787 5.006547 5.242589 4.451873 3.831943 2.517180 4.759480 5.846243 5.094440 5.504916 1.789962 0.000000 4.387919 5.912485 4.421644 2.164220 4.164385 2.890648 3.107977 2.983533 3.895084 3.784659 4.074203 2.196173 1.113187 4.343636 2.941840 2.582270 4.896096 4.664267 5.401022 3.353067 4.686752 6.286190 4.456897 6.684507 7.050215 6.024509 3.909249 2.327072 4.817149 4.806626 4.938794 4.626289 3.092973 2.441704 0.000000 6.113173 7.388743 5.894640 2.158555 5.233875 3.392401 3.281405 4.189960 5.186154 4.860043 4.596427 2.211833 1.105796 4.658752 4.115310 3.109655 5.559304 6.226637 5.327444 4.803384 5.921561 6.857779 6.075667 6.663194 7.317613 7.077739 3.605617 3.836158 5.924635 5.905314 5.433024 4.927758 2.446894 2.748287 1.791269 0.000000 5.305544 5.808256 6.990424 2.122783 6.070438 4.187002 2.895628 4.594970 4.328483 2.946699 2.753832 4.508024 3.419022 5.461038 2.173299 1.108291 6.416692 5.334535 6.064709 3.187774 7.076359 7.708610 4.525621 7.421681 8.134077 8.496370 3.449515 4.629285 4.960593 3.437273 3.815183 2.283991 4.966451 5.404325 3.648909 3.867302 0.000000 4.876560 6.098625 6.298523 2.118490 5.881164 4.223818 3.438554 4.407002 4.520709 3.531076 3.792688 4.059918 2.627760 5.709841 2.179727 1.104576 6.502558 5.284947 6.551451 2.659358 6.617407 7.893743 4.167869 7.936353 8.512074 8.070661 4.177213 4.025535 5.420637 4.229333 4.892260 3.753113 4.692547 4.712943 2.460319 2.924688 1.773053 0.000000 1.999820 2.131874 2.472113 5.595503 2.715958 4.241907 5.047054 2.712137 2.190431 3.562660 4.690024 5.227368 5.553806 4.617959 4.216945 5.510209 3.880777 1.104225 5.906932 4.136186 2.695825 4.708979 3.360020 6.490242 5.976528 3.872209 5.993382 2.840636 2.517529 3.789363 4.726802 5.643694 6.197660 5.102574 5.047149 6.619130 6.257535 6.074012 0.000000 7.394464 7.080975 6.687078 4.206756 4.501647 2.946633 3.020179 4.334707 4.967329 5.066155 3.843779 3.536106 4.555655 2.178056 5.843184 5.480659 3.448756 6.445528 1.095891 7.078742 5.790529 3.950998 7.796172 2.183699 3.445235 6.363653 2.259388 5.169188 4.658187 5.853540 3.500842 4.375285 3.022668 4.265575 5.440612 5.061504 5.699014 6.315500 6.644605 0.000000 3.271659 4.946818 5.571024 3.934109 5.871684 5.128626 4.783235 4.505025 4.210973 3.539305 4.640361 5.275009 4.140645 6.552750 2.129982 2.746564 6.890166 4.220550 7.684666 1.098479 6.251859 8.247948 2.245967 8.929985 9.166900 7.766415 5.794197 3.884992 5.256825 3.878485 5.607881 4.825976 6.210483 5.587148 3.372102 4.722111 3.402482 2.411731 5.026942 7.747874 0.000000 6.472930 5.927390 4.440082 7.032654 2.918137 4.604323 5.884663 4.296346 4.848086 6.189632 6.130228 5.473390 6.796318 3.464925 7.242978 7.863473 2.195068 5.310023 3.946715 7.857840 3.205366 1.092143 7.675439 3.446699 2.174940 2.649527 6.125031 5.045336 4.276425 6.725731 5.562269 7.177339 5.767989 5.220695 6.934259 7.668008 8.513774 8.617751 4.656883 5.042506 8.717891 0.000000 2.052453 3.739695 5.131464 5.731088 5.922028 6.088633 6.089276 4.913228 4.199045 4.081238 5.579200 6.596973 5.887159 7.234714 3.420767 4.702046 7.133539 3.342273 8.497193 2.170410 5.986700 8.309725 1.101496 9.517879 9.426606 7.398913 7.183841 4.375701 5.109371 3.991791 6.245734 5.967311 7.651943 6.694915 5.029439 6.682438 5.296038 4.711269 4.024360 8.822234 2.425890 8.504435 0.000000 2.120299 2.481296 5.400706 5.315920 5.526413 5.538578 5.326567 4.475943 3.291607 2.939323 4.431130 6.415133 5.858134 6.520817 2.843956 4.304906 6.506723 2.630795 7.649946 2.174594 5.924952 7.605154 1.109898 8.616739 8.587710 7.329334 6.357884 4.346948 3.974832 2.468455 4.942934 4.755805 7.387039 6.724824 5.268768 6.780948 4.662341 4.703964 3.611298 7.948806 3.002011 7.868903 1.798401 0.000000 2.575326 0.991611 4.751870 6.704873 4.847142 5.864851 6.160643 4.527137 3.265949 3.944794 5.237312 7.039223 7.075721 6.274700 4.693880 6.189181 5.743080 2.008965 7.387439 4.419487 5.023648 6.435285 3.189784 7.951928 7.521823 6.066835 7.098606 4.733069 3.346905 3.476097 5.207647 5.898760 7.982883 7.145036 6.575894 8.145379 6.640331 6.806997 2.349552 8.000251 5.373497 6.374035 3.736407 2.737121 0.000000 8.802021 8.094056 7.567794 6.604039 5.325499 4.819855 5.297048 5.801233 6.358848 6.852274 5.800162 5.512334 6.799462 3.430635 7.900748 7.810465 3.911198 7.620517 2.183185 9.046194 6.409621 3.452604 9.473979 1.095159 2.177417 6.429781 4.699434 6.745941 5.716522 7.475732 5.095885 6.422530 5.038489 5.894350 7.556313 7.349934 8.055703 8.685498 7.545904 2.514493 9.832624 4.343651 10.506543 9.540083 8.905157 0.000000 8.417331 7.605096 6.682003 7.693317 4.731486 5.413465 6.369625 5.771934 6.297922 7.281759 6.693450 6.236897 7.658956 3.910020 8.441723 8.749115 3.419970 7.156678 3.444472 9.344052 5.419977 2.172298 9.408437 2.176306 1.095679 4.959614 6.169251 6.683574 5.552486 7.817609 5.925875 7.559823 6.103055 6.251685 8.126423 8.383817 9.193351 9.603753 6.750837 4.348500 10.211718 2.489749 10.358744 9.491216 8.212806 2.504307 0.000000 6.237065 6.571549 3.250359 6.929831 2.759585 4.658485 6.200375 4.184009 5.249268 6.644651 6.819339 4.915269 6.211835 4.025508 7.258308 7.790166 2.825557 5.515524 4.861007 7.643014 2.197787 2.704888 7.541255 4.780966 3.840784 1.103544 6.595338 4.444792 5.169737 7.386027 6.612232 7.908230 5.326006 4.215967 6.148025 6.942310 8.662635 8.282249 4.712554 5.851834 8.285136 2.361386 8.182082 8.047683 6.916831 5.734578 4.308273 0.000000 5.665626 5.645640 3.069428 7.537413 2.947152 5.287568 6.710050 4.388556 4.973475 6.513450 6.945780 5.922236 7.037430 4.705601 7.292806 8.136045 3.300274 4.834932 5.641717 7.524917 2.180039 3.051623 7.082353 5.497912 4.362664 1.105605 7.250708 4.712518 4.761067 7.026212 6.637178 8.047525 6.512690 5.356609 6.823720 7.924137 8.965492 8.700835 3.857701 6.695057 8.283442 2.262499 7.679601 7.444371 5.804146 6.479111 4.707121 1.788312 0.000000 5.747845 6.429723 2.522796 7.575474 3.388478 5.555881 7.063948 4.636137 5.543929 7.013792 7.552794 5.746078 6.759278 5.306942 7.442958 8.177829 4.085041 5.328241 6.370518 7.504389 2.127914 4.210019 7.164008 6.447568 5.495932 1.100210 7.673919 4.563385 5.669099 7.667820 7.483154 8.646198 6.391116 4.917093 6.395081 7.508908 9.140090 8.532670 4.358650 7.329960 8.064319 3.680294 7.594522 7.762504 6.542579 7.448881 5.948921 1.801329 1.785320 0.000000 C21H24N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,19,22,20,12,13,23,11,16,21,15,10,14,17,7,9,8,18,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,16.3,24.1/rA:50OOO1NNCCCCCCCCC3C3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s9;s7s10;s6;s4s12;s6;s10;s4s15;s5s14;s1s2s9;s14;s15;s3s5;s17;s1s20;s19;s22s24;s21;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s18;s19;s20;s22;s23;s23;s2;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3105350 0.2092577 0.1630727 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= 20910 NPrTT= 106648 LenC2= 18958 LenP2D= 60453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 301 302 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.86318345277 -1147.78447029202 0.078713160751 -1148.10621986978 -0.321749577768 -1148.19217786757 -0.085957997782 -1148.28648324543 -0.094305377869 -1148.29039169816 -0.003908452725 -1148.29086051152 -0.000468813358 -1148.29105267046 -0.000192158945 -1148.29106701355 -0.000014343090 -1148.29133868237 -0.000271668813 -1148.29133900945 -0.000000327089 -1148.29133943866 -0.000000429203 -1148.29133997919 -0.000000540533 -1148.29134009891 -0.000000119715 -1148.29134010434 -0.000000005432 -1148.29134010467 -0.000000000329 -1148.29134010472 -0.000000000051 -1148.29134010472 -0.000000000004 -1148.29134010 18 1.142647914876e+03 -7.799226058797e+03 2.946811985046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147302145. IVT= 312994 IEndB= 312994 NGot= 13421772800 MDV= 12289222316 LenX= 12289222316 LenY= 12289127011 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421771988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147003794. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 4.22D+02 8.84D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.05D+02 1.90D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 3.26D-01 5.06D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.07D-04 5.71D-04. 97 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.28D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 3.95D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.78D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.354 8.830 245.643 29.746 11.290 184.738 474.354 42.655 474.159 93.082 52.965 345.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5400.900S 2017-04-17T03:32:50.000+02:00 -18.76334 -18.75577 -18.73244 -14.04391 -13.98481 -10.00272 -9.98661 -9.95425 -9.94290 -9.93530 -9.93071 -9.92612 -9.92165 -9.91880 -9.91729 -9.91647 -9.91521 -9.91443 -9.91171 -9.90965 -9.90878 -9.90590 -9.90190 -9.90050 -9.89833 -9.89226 -0.95655 -0.94920 -0.89652 -0.88070 -0.85012 -0.77978 -0.75684 -0.74806 -0.70880 -0.69402 -0.68682 -0.68303 -0.66756 -0.64323 -0.63415 -0.61181 -0.58148 -0.56978 -0.56856 -0.55399 -0.52536 -0.51284 -0.50768 -0.49585 -0.47175 -0.45948 -0.45237 -0.44969 -0.43573 -0.43365 -0.42858 -0.41694 -0.41478 -0.41024 -0.40466 -0.39727 -0.39645 -0.39313 -0.38773 -0.36406 -0.35648 -0.35570 -0.35371 -0.35136 -0.34787 -0.34122 -0.33721 -0.33113 -0.32925 -0.32454 -0.32336 -0.31902 -0.31570 -0.30523 -0.29999 -0.29485 -0.28614 -0.28139 -0.27668 -0.26360 -0.25274 -0.23775 -0.23078 -0.21482 -0.20565 -0.19759 -0.19101 -0.15680 -0.05296 -0.04732 -0.03294 -0.01304 0.04649 0.06559 0.07485 0.07874 0.08067 0.08348 0.08774 0.09180 0.10099 0.10208 0.10541 0.10979 0.11379 0.11757 0.12245 0.12899 0.13376 0.13524 0.13863 0.14047 0.14427 0.14655 0.15102 0.15477 0.15596 0.16143 0.16666 0.16922 0.17133 0.17526 0.18040 0.18408 0.18520 0.19064 0.19610 0.20290 0.20964 0.21086 0.21823 0.22438 0.23109 0.23472 0.23905 0.23980 0.24727 0.25145 0.25551 0.26631 0.26885 0.27074 0.27637 0.28143 0.29100 0.29349 0.29469 0.30078 0.30926 0.31397 0.31912 0.32303 0.32988 0.33876 0.34044 0.35476 0.35714 0.35941 0.36499 0.36924 0.37008 0.37483 0.38100 0.38177 0.38792 0.39044 0.39846 0.40073 0.41202 0.41394 0.42440 0.42635 0.43052 0.43501 0.44037 0.44920 0.45820 0.46453 0.47063 0.47462 0.47839 0.48063 0.49184 0.50151 0.50486 0.51034 0.51788 0.52566 0.53022 0.53965 0.55412 0.55683 0.57304 0.58208 0.59714 0.60352 0.60702 0.61323 0.61613 0.62472 0.63433 0.65258 0.65831 0.67036 0.68355 0.69064 0.70435 0.71181 0.74577 0.75205 0.75365 0.78278 0.78376 0.80063 0.82199 0.82961 0.84699 0.86291 0.86902 0.87858 0.88025 0.89375 0.90072 0.90707 0.92075 0.92829 0.93222 0.94041 0.94864 0.96152 0.97406 0.98883 0.99352 0.99698 1.00475 1.02208 1.03677 1.04495 1.05847 1.07064 1.08322 1.09349 1.10498 1.10969 1.11681 1.12495 1.13030 1.14588 1.15815 1.16704 1.18049 1.18721 1.19901 1.21315 1.22044 1.22558 1.24223 1.24812 1.27799 1.29051 1.30979 1.32532 1.35559 1.36151 1.38921 1.41254 1.45199 1.47620 1.49596 1.51310 1.57380 1.62309 1.70363 1.71323 1.75419 1.85608 22.33098 22.41501 22.43156 22.51420 22.53759 22.56395 22.58068 22.58283 22.60914 22.62160 22.63907 22.66856 22.67370 22.68541 22.69273 22.70037 22.71864 22.73166 22.74717 22.76367 22.79935 31.55188 31.59144 41.53109 41.56749 41.58449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O 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 -0.221510 -0.449846 -0.253912 -0.036097 -0.233677 0.261489 -0.232355 -0.320756 -0.013530 -0.232544 -0.547365 -0.524294 -0.409057 0.258995 0.503777 -0.665750 0.196303 -0.228351 -0.437255 -0.451463 0.165828 -0.306120 -0.355177 -0.255062 -0.248119 -0.797776 0.229783 0.305461 0.235080 0.262231 0.238189 0.222676 0.223507 0.245544 0.206758 0.225982 0.229615 0.240181 0.267217 0.241072 0.231599 0.244568 0.215240 0.216596 0.352987 0.228582 0.227428 0.249006 0.231828 0.262498 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 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 -0.221510 -0.096859 -0.253912 -0.036097 -0.233677 0.261489 -0.002573 -0.015295 0.221550 0.029688 -0.086500 -0.055243 0.023684 0.258995 0.503777 -0.195955 0.196303 0.038866 -0.196183 -0.219863 0.165828 -0.061553 0.076659 -0.026480 -0.020692 -0.054444 0.00000 -7.37777849e-01 -5.19464641e-01 -6.29996743e-01 2.79354429e+02 8.82967891e+00 2.45642840e+02 2.97463894e+01 1.12902109e+01 1.84738020e+02 -9.8686 -0.0003 0.0005 0.0005 2.4026 7.2902 41.6351 62.7949 71.8283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4926 62.7748 71.8107 84.6299 93.5015 115.2363 131.1514 164.2576 179.3153 189.3992 229.1132 238.9453 247.7701 262.3701 278.7005 297.9977 319.1852 325.6731 350.4821 365.2365 378.7759 392.9715 408.5609 418.2389 421.0653 449.6507 468.8132 495.8958 513.6077 527.9768 537.3893 561.3671 569.7746 578.3085 593.4634 619.4877 633.5584 643.5556 654.5122 675.7195 710.8090 741.9235 749.0062 756.8779 762.5690 773.4001 792.7165 831.3379 853.3749 859.7678 866.3398 891.1597 913.3787 928.7866 937.0096 941.3543 945.8919 957.5483 969.0183 977.8463 978.6714 1001.2848 1004.7769 1021.3605 1022.2426 1032.7313 1038.3242 1047.4714 1058.4256 1066.0160 1074.5290 1083.2709 1091.0076 1093.1044 1107.6221 1127.0999 1138.6652 1170.0953 1175.5507 1181.2758 1184.5347 1197.6108 1220.7166 1227.9738 1235.2191 1248.1426 1251.0198 1259.0805 1271.9276 1279.9365 1287.4436 1292.9747 1307.0061 1309.6533 1312.8663 1318.7022 1333.1445 1335.1581 1345.1527 1347.2761 1357.7391 1360.5308 1365.9278 1370.9877 1381.4917 1392.5616 1399.9083 1448.4352 1455.7323 1464.3172 1465.5463 1468.3868 1471.0878 1479.0421 1493.9400 1496.7194 1580.3254 1601.7071 1611.1562 1678.5366 2923.4158 2951.3610 2970.9950 2971.5603 2985.5453 2991.4438 2993.0404 3003.3416 3007.8931 3021.1941 3050.5942 3052.6120 3056.5759 3063.8245 3075.4406 3081.7932 3082.8828 3108.6627 3127.5667 3128.9830 3139.3603 3160.9901 3183.1572 3554.0940 5.7188 4.7007 3.6095 5.7317 4.5732 3.5586 5.1098 4.4057 5.1427 3.9164 1.3139 2.5422 3.9561 3.0493 3.2746 3.5545 4.0024 3.6802 3.9645 3.9658 3.2435 1.3510 3.8476 2.7669 2.3523 4.0441 3.1785 4.6076 3.2622 3.8610 4.0597 3.7890 4.5391 3.8219 3.8177 5.1039 3.5703 4.9323 3.9793 4.9892 4.4165 3.7862 2.2514 2.3837 2.1194 2.9938 3.0166 1.8884 1.9042 3.4538 1.3841 3.5762 2.4399 4.4502 1.4367 4.5047 2.5313 2.6284 2.1552 1.3256 2.3602 2.2635 3.5412 3.7650 2.2296 1.6684 1.9865 2.2292 2.7552 2.7059 2.0828 2.6098 2.5056 2.8784 2.0185 2.0881 2.3713 1.5090 1.1167 1.3475 2.1296 1.6692 1.4650 1.3680 1.3434 1.3660 2.3124 1.6524 1.5591 1.3626 1.3768 1.6174 1.3138 1.5438 1.5999 1.3247 1.5086 1.2527 1.3129 1.4454 1.5209 1.9768 1.5165 1.5617 1.2394 1.4465 4.3903 2.3811 1.1791 1.0841 1.0929 1.1381 1.1441 2.0734 1.0902 1.0798 7.1953 7.3157 7.0485 8.0838 1.0697 1.0837 1.0663 1.0667 1.0802 1.0810 1.0379 1.0674 1.0663 1.0868 1.0975 1.0862 1.1012 1.0864 1.1031 1.0947 1.0974 1.0935 1.0989 1.0863 1.0906 1.0970 1.0951 1.0656 0.0058 0.0109 0.0110 0.0242 0.0236 0.0278 0.0518 0.0700 0.0974 0.0828 0.0406 0.0855 0.1431 0.1237 0.1499 0.1860 0.2402 0.2300 0.2869 0.3117 0.2742 0.1229 0.3784 0.2852 0.2457 0.4817 0.4116 0.6676 0.5070 0.6341 0.6907 0.7035 0.8682 0.7531 0.7922 1.1540 0.8444 1.2036 1.0044 1.3422 1.3147 1.2279 0.7442 0.8046 0.7262 1.0551 1.1169 0.7690 0.8170 1.5042 0.6121 1.6734 1.1993 2.2618 0.7432 2.3519 1.3344 1.4199 1.1924 0.7468 1.3319 1.3371 2.1064 2.3141 1.3727 1.0484 1.2619 1.4411 1.8186 1.8117 1.4169 1.8044 1.7572 2.0264 1.4590 1.5629 1.8115 1.2172 0.9093 1.1079 1.7605 1.4106 1.2862 1.2154 1.2077 1.2538 2.1323 1.5434 1.4861 1.3152 1.3446 1.5932 1.3223 1.5601 1.6247 1.3573 1.5798 1.3158 1.3997 1.5458 1.6519 2.1559 1.6671 1.7295 1.3937 1.6527 5.0692 2.9432 1.4722 1.3696 1.3831 1.4459 1.4587 2.6724 1.4336 1.4252 10.5875 11.0579 10.7801 13.4193 5.3862 5.5617 5.5455 5.5496 5.6731 5.6993 5.4779 5.6728 5.6841 5.8444 6.0177 5.9635 6.0617 6.0085 6.1474 6.1257 6.1453 6.2262 6.3329 6.2661 6.3328 6.4580 6.5379 7.9302 0.1124 0.7569 2.7204 2.0242 0.7214 2.5901 2.3952 1.6702 2.1266 1.6975 1.0801 0.6132 2.1139 2.6303 5.4514 5.4662 6.9977 0.9741 12.6480 5.0247 25.4653 92.1551 2.5128 3.2122 5.6071 3.0633 18.9997 12.9740 15.4775 9.7487 5.6953 11.8885 5.4571 6.9300 9.6503 0.1912 2.2145 4.1832 18.6734 2.5669 12.5617 2.2884 28.6773 16.8245 37.9146 2.5503 8.4885 23.4088 37.2284 7.1878 3.2991 33.4219 13.3095 79.9177 0.8806 1.9031 10.7670 17.2139 4.2433 0.0562 6.3560 10.0200 5.6931 48.1678 8.7519 3.2663 5.7608 19.3146 9.4543 37.8984 13.1372 3.2498 14.1614 9.9772 7.2577 15.4196 33.7198 3.0275 1.3707 13.8337 10.8189 4.2358 11.5991 2.5624 6.1347 14.7137 60.7406 40.7193 4.9724 2.5763 21.8640 15.8806 10.2490 72.3806 14.9991 6.3081 3.7452 1.5945 4.8883 18.5164 27.5390 71.1839 47.0428 0.5560 49.2359 1.0463 5.2154 7.8755 101.5216 10.6968 14.9010 4.4614 35.5866 70.0310 0.9478 14.4261 241.2471 31.5606 0.6153 12.0456 43.9406 51.2068 32.1416 66.4475 6.6955 7.1185 7.1775 13.9107 55.1912 73.1922 32.6044 22.3589 19.1021 5.6743 16.5949 20.3549 10.8313 33.9706 10.5526 1.3418 14.6618 28.1804 13.2495 6.3896 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 0.06 -0.06 0.15 0.13 0.08 0.13 -0.05 0.13 -0.18 -0.01 -0.02 -0.08 -0.04 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.03 -0.06 -0.02 0.03 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