Gaussian 09 GINC-KIMIK2032 CBGUSER 000264444 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.29899999999975 0 1 AuxInfo=1/0/N:29,27,28,25,19,5,24,26,21,7,23,20,14,22,17,3,10,9,16,18,12,6,15,13,11,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s4;s6;s10;s9s11;s8;s8;s11;s13;s12;s15;s14;s13;s16s19;s17s18;s15;s16;s20;s18;s24s25;s23;s26s28;s3;s3;s5;s5;s7;s7;s9;s10;s1;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17295.inp" -scrdir="/scratch/" chk=000264444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264444 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 16 12 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 2 38 3 4 8 5 30 31 6 9 7 32 33 7 10 34 35 13 14 12 36 11 37 12 15 17 16 20 19 39 18 23 21 24 22 40 22 26 21 41 25 42 43 44 28 45 27 46 27 47 29 48 49 29 50 51 1.4525 0.9757 1.5432 1.5209 1.5315 1.529 1.1085 1.1061 1.4232 1.3853 1.5326 1.1102 1.1055 1.5049 1.3871 1.1097 1.1111 1.4394 1.3767 1.4176 1.0929 1.4173 1.0906 1.4147 1.4586 1.4471 1.422 1.4327 1.4228 1.0933 1.4154 1.4205 1.4311 1.4321 1.3566 1.0901 1.4478 1.4207 1.3704 1.0889 1.3722 1.091 1.0888 1.0891 1.3813 1.0909 1.3713 1.0891 1.4244 1.089 1.381 1.0889 1.0885 1.4142 1.0884 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 30 2 2 6 3 3 3 7 7 32 4 4 7 5 5 5 6 6 34 2 2 13 4 4 12 6 6 11 10 10 12 9 9 11 8 8 16 8 8 19 11 11 18 13 13 21 12 12 22 15 15 22 14 14 21 13 13 25 16 16 19 17 17 18 15 15 28 16 16 27 20 20 27 18 18 29 24 24 25 23 23 29 26 26 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 38 3 4 8 4 8 8 5 30 31 30 31 31 6 9 9 7 32 33 32 33 33 7 10 10 6 34 35 34 35 35 13 14 14 12 36 36 11 37 37 12 15 15 11 17 17 16 20 20 19 39 39 18 23 23 21 24 24 22 40 40 22 26 26 21 41 41 25 42 42 19 43 43 18 44 44 28 45 45 27 46 46 27 47 47 29 48 48 25 49 49 29 50 50 28 51 51 111.2983 108.6617 102.0501 108.3882 114.5731 109.9846 112.6792 110.5536 110.4554 109.7711 110.1847 110.7973 104.9464 121.3164 119.0146 119.6196 110.3746 109.7272 110.432 109.5273 110.231 106.4693 121.2747 119.582 119.1345 112.4726 109.3566 110.0801 110.2817 108.8751 105.5428 121.5553 118.7746 119.669 121.1021 119.8219 119.0755 121.5072 119.8785 118.6129 118.6548 122.0843 119.2608 119.5182 120.6286 119.8531 118.6798 123.3428 117.974 121.3498 120.3337 118.3116 119.3011 121.9876 118.7113 119.9445 119.772 120.2818 120.9135 117.7559 121.3306 119.8062 119.6701 120.5237 120.1504 118.7102 121.1393 121.1738 119.095 119.7231 120.1621 118.7704 121.0661 120.8649 121.2988 117.8362 120.8735 119.0036 120.1229 120.6214 118.5266 120.8517 120.5213 120.7438 118.7337 120.4677 119.0617 120.4707 119.9216 121.1297 118.9476 120.2125 120.5148 119.2727 120.065 120.6177 119.3174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 1 1 1 4 4 4 8 8 8 1 1 3 3 8 8 1 1 3 3 4 4 2 2 2 30 30 30 31 31 31 2 2 9 9 2 2 6 6 3 3 3 32 32 32 33 33 33 4 4 4 10 10 10 4 4 7 7 2 2 14 14 2 2 13 13 4 4 36 36 6 6 37 37 10 10 15 15 10 10 12 12 9 9 11 11 8 8 20 20 8 8 16 16 8 8 39 39 11 11 23 23 11 11 18 18 13 13 24 24 13 13 21 21 12 12 40 40 15 15 26 26 15 15 22 22 14 14 41 41 13 13 42 42 15 15 45 45 16 16 46 46 20 20 47 47 18 18 48 48 23 23 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 26 26 26 26 21 21 21 21 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 3 4 8 5 30 31 5 30 31 5 30 31 6 9 6 9 6 9 13 14 13 14 13 14 7 32 33 7 32 33 7 32 33 7 10 7 10 12 36 12 36 6 34 35 6 34 35 6 34 35 5 34 35 5 34 35 11 37 11 37 16 20 16 20 19 39 19 39 11 17 11 17 12 15 12 15 9 17 9 17 18 23 18 23 22 40 22 40 21 24 21 24 25 42 25 42 21 41 21 41 22 26 22 26 28 45 28 45 19 43 19 43 27 46 27 46 18 44 18 44 17 44 17 44 29 48 29 48 16 43 16 43 27 47 27 47 29 50 29 50 25 49 25 49 24 49 24 49 28 51 28 51 26 51 26 51 31.7542 153.148 -87.7453 72.7166 -165.0641 -49.8128 -40.6576 81.5617 -163.1869 -168.7862 -46.5669 68.6845 -105.8769 71.5565 11.3417 -171.2248 138.0958 -44.4707 -173.9252 6.4556 67.4093 -112.2099 -61.7554 118.6254 61.7915 -59.0037 -176.0675 -60.5864 178.6184 61.5546 -176.2808 62.9239 -54.1398 -2.2074 178.8817 -179.6256 1.4635 -178.8424 0.9007 -1.3646 178.3785 -52.3812 -175.2636 69.2172 68.5333 -54.349 -169.8683 -174.6405 62.4772 -53.0421 22.8115 145.1729 -99.4706 -158.2728 -35.9114 79.4451 -0.6593 179.7649 -179.5936 0.8306 -177.1563 3.5323 2.4596 -176.8517 177.655 -3.1619 -1.9716 177.2115 0.4501 -179.5656 -179.2949 0.6894 -0.2498 179.919 179.3312 -0.4999 0.3641 -179.6203 -179.7999 0.2157 179.7176 -0.2751 -0.1126 179.8947 179.8409 -0.1685 -0.1749 179.8157 -1.2676 179.2001 178.081 -1.4513 -179.5723 1.4639 1.1117 -177.852 0.2263 -179.7081 -178.9729 1.0928 -0.0349 179.9799 179.9581 -0.0271 -179.9814 0.0721 0.0258 -179.9207 -0.4475 179.9805 179.0824 -0.4896 0.7784 -179.4422 -178.7523 1.0271 0.0247 -179.9998 -179.9656 0.0099 0.0798 -179.8966 -179.9351 0.0885 0.0096 179.988 -179.9756 0.0029 0.9983 -179.4397 -179.069 0.4931 -0.0682 -179.6542 178.8891 -0.6969 -0.0066 -179.9772 179.9393 -0.0313 0.289 179.9208 -179.4853 0.1465 -0.651 179.7092 178.9433 -0.6965 0.01 179.9858 -179.9681 0.0076 -0.0116 -179.9877 179.9594 -0.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 20274 LenP2D= 62890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.89D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00490 0.00651 0.00968 0.01082 0.01280 0.01395 0.01550 0.01572 0.01600 0.01696 0.01698 0.01706 0.01741 0.01759 0.01810 0.01848 0.01940 0.01976 0.01976 0.01985 0.01991 0.02010 0.02019 0.02056 0.02061 0.02074 0.02078 0.02086 0.02104 0.02111 0.02112 0.02141 0.02148 0.02183 0.02215 0.02252 0.02259 0.02281 0.02928 0.02996 0.03538 0.04405 0.04878 0.05269 0.05545 0.05941 0.07448 0.07594 0.07801 0.08166 0.09434 0.09792 0.11269 0.11998 0.13588 0.15613 0.15987 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16017 0.16058 0.16214 0.16563 0.18317 0.20016 0.21990 0.22004 0.22102 0.22402 0.22552 0.22714 0.23061 0.23287 0.23629 0.24123 0.24425 0.24735 0.24905 0.24994 0.25021 0.25907 0.27586 0.28201 0.28306 0.29979 0.30865 0.31435 0.32428 0.32504 0.32623 0.32962 0.33030 0.33069 0.33222 0.34191 0.34489 0.34723 0.34789 0.34810 0.34897 0.34921 0.34926 0.34936 0.34945 0.34948 0.34976 0.34992 0.35000 0.35138 0.35953 0.36196 0.37413 0.38242 0.38313 0.38734 0.38968 0.39526 0.39990 0.40204 0.40337 0.40908 0.41279 0.41707 0.42259 0.42458 0.43185 0.43684 0.46453 0.46696 0.47225 0.47918 0.48583 0.48713 0.49359 0.49890 0.50012 0.51872 0.52242 RFO step: Lambda=-5.43832845D-07. 1 2 0.00139575 0.00000074 0.00000032 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.82924 1.87914 2.94205 2.90538 2.93008 2.91213 2.08841 2.09524 2.71073 2.64651 2.91377 2.08998 2.09041 2.88349 2.65584 2.09040 2.10117 2.74383 2.64711 2.69021 2.07127 2.69266 2.07080 2.72516 2.77163 2.73269 2.74682 2.71858 2.69963 2.06703 2.72839 2.70049 2.70908 2.71147 2.60902 2.07152 2.73458 2.70100 2.63116 2.07018 2.63918 2.06567 2.07221 2.07188 2.64958 2.06813 2.63571 2.07262 2.70072 2.07032 2.64524 2.07245 2.07006 2.69168 2.07037 2.07007 1.88120 1.86601 1.79481 1.92208 1.96726 1.92517 1.98069 1.94088 1.92721 1.88491 1.91447 1.94114 1.85319 2.12371 2.07846 2.07936 1.91240 1.91083 1.92173 1.91674 1.92082 1.88108 2.11698 2.07771 2.08840 1.96430 1.93003 1.89646 1.91316 1.90469 1.85153 2.13133 2.07757 2.07369 2.13096 2.07983 2.07240 2.14390 2.05263 2.08665 2.05171 2.15153 2.07994 2.08273 2.10769 2.09276 2.07458 2.15917 2.04927 2.12940 2.07338 2.08018 2.07808 2.14621 2.05890 2.09298 2.08969 2.10044 2.11152 2.06570 2.10596 2.09165 2.08897 2.10257 2.09660 2.08366 2.10292 2.12152 2.08789 2.07286 2.09743 2.07628 2.10937 2.11241 2.10547 2.06530 2.11988 2.09310 2.07020 2.11394 2.06784 2.10136 2.10528 2.08965 2.08819 2.11261 2.07126 2.09931 2.08607 2.10326 2.09375 2.09981 2.09198 2.09139 2.08620 2.10180 2.09518 0.80759 2.88275 -1.28419 1.18320 -2.97047 -0.95119 -0.77633 1.35318 -2.91073 -3.01019 -0.88068 1.13860 -1.73921 1.34018 0.26379 -2.94001 2.46820 -0.73560 -3.09365 0.08546 1.13398 -1.97010 -1.09250 2.08661 1.11202 -0.99108 -3.05617 -1.02487 -3.12797 1.09012 -3.06965 1.11043 -0.95466 -0.07512 3.08160 3.12871 0.00225 -3.08579 0.05315 -0.00480 3.13414 -0.89825 -3.04447 1.21323 1.20125 -0.94496 -2.97045 -3.01379 1.12318 -0.90231 0.39550 2.55114 -1.71126 -2.76132 -0.60568 1.41511 0.00104 -3.13473 -3.12568 0.02175 -3.04327 0.11873 0.06089 -3.06030 3.05644 -0.10821 -0.04889 3.06965 0.00400 -3.14034 -3.13494 0.00390 -0.00180 -3.13949 3.13385 -0.00384 -0.00066 -3.13953 3.13719 -0.00167 3.13969 -0.00069 0.00206 -3.13832 -3.13864 0.00260 0.00018 3.14142 -0.02901 3.12513 3.09346 -0.03558 -3.13595 0.05239 0.02577 -3.06907 0.00273 -3.13579 -3.11572 0.02894 -0.00101 -3.14145 3.13944 -0.00100 3.14076 0.00072 0.00036 -3.13968 -0.01695 3.13985 3.11202 -0.01437 0.01790 -3.13411 -3.11109 0.02009 0.00092 3.14087 -3.14031 -0.00036 -0.00049 -3.14048 3.13994 -0.00004 0.00090 3.14141 -3.13953 0.00097 0.03074 -3.12635 -3.11396 0.01214 0.00250 -3.12676 3.09773 -0.03153 0.00040 -3.14074 3.14047 -0.00068 0.01101 3.13676 -3.11997 0.00579 -0.02148 3.13586 3.10779 -0.01806 -0.00013 3.14084 -3.14062 0.00035 -0.00053 -3.14150 3.14062 -0.00036 -0.00008 0.00009 0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00006 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00015 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00001 -0.00007 -0.00008 0.00005 0.00002 0.00000 -0.00001 0.00006 -0.00001 0.00006 0.00001 -0.00001 0.00002 0.00006 0.00002 0.00004 0.00006 0.00002 0.00002 0.00002 0.00002 0.00007 0.00002 0.00004 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00005 0.00006 0.00005 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00002 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-0.00012 0.00013 0.00003 -0.00026 0.00023 0.00010 0.00024 -0.00034 -0.00005 -0.00002 0.00007 0.00011 -0.00005 -0.00006 -0.00009 -0.00010 0.00019 0.00015 0.00000 -0.00015 -0.00009 -0.00017 0.00027 -0.00017 -0.00009 0.00026 -0.00011 -0.00006 0.00016 -0.00009 0.00020 -0.00010 -0.00007 0.00003 0.00004 -0.00003 -0.00017 0.00020 0.00005 0.00009 -0.00014 -0.00001 -0.00005 0.00006 -0.00003 0.00019 -0.00016 0.00005 0.00008 -0.00013 -0.00004 0.00013 -0.00009 -0.00092 -0.00073 -0.00094 0.00052 0.00032 0.00032 -0.00059 -0.00079 -0.00079 0.00076 0.00056 0.00056 -0.00087 -0.00045 0.00014 0.00056 -0.00111 -0.00068 -0.00050 -0.00027 -0.00111 -0.00088 0.00016 0.00039 0.00065 0.00050 0.00038 0.00097 0.00083 0.00070 0.00054 0.00040 0.00027 0.00046 0.00024 0.00004 -0.00018 -0.00011 -0.00010 0.00031 0.00032 0.00009 0.00036 0.00024 0.00021 0.00048 0.00036 0.00025 0.00052 0.00040 -0.00061 -0.00064 -0.00066 -0.00039 -0.00042 -0.00044 0.00004 0.00002 -0.00017 -0.00019 -0.00010 -0.00021 -0.00033 -0.00044 0.00012 -0.00009 0.00034 0.00013 -0.00029 -0.00020 -0.00030 -0.00021 -0.00002 -0.00019 -0.00001 -0.00017 0.00015 0.00005 0.00030 0.00021 -0.00005 -0.00013 -0.00021 -0.00030 -0.00016 -0.00014 -0.00006 -0.00005 0.00014 0.00004 0.00024 0.00014 0.00007 0.00006 -0.00003 -0.00005 -0.00015 -0.00013 0.00005 0.00007 0.00008 0.00001 0.00016 0.00009 -0.00003 -0.00009 -0.00011 -0.00017 0.00005 0.00022 0.00015 0.00031 -0.00015 -0.00001 -0.00024 -0.00011 -0.00008 0.00006 -0.00009 0.00005 0.00007 -0.00007 0.00014 0.00000 -0.00001 0.00002 -0.00008 -0.00005 -0.00005 -0.00023 -0.00007 -0.00025 -0.00008 -0.00007 -0.00007 -0.00006 0.00006 0.00002 0.00012 0.00008 0.00003 0.00001 -0.00010 -0.00013 0.00008 0.00011 0.00008 0.00010 -0.00005 0.00003 -0.00007 0.00001 0.00002 -0.00006 0.00007 -0.00002 2.82891 1.87928 2.94209 2.90570 2.93019 2.91208 2.08830 2.09541 2.71078 2.64658 2.91373 2.08999 2.09042 2.88360 2.65586 2.09041 2.10118 2.74367 2.64709 2.69026 2.07128 2.69263 2.07088 2.72518 2.77151 2.73269 2.74665 2.71848 2.69975 2.06709 2.72836 2.70049 2.70922 2.71146 2.60912 2.07156 2.73458 2.70105 2.63124 2.07023 2.63924 2.06575 2.07226 2.07193 2.64962 2.06817 2.63580 2.07267 2.70081 2.07038 2.64529 2.07250 2.07011 2.69176 2.07043 2.07012 1.88101 1.86664 1.79560 1.92210 1.96686 1.92487 1.98011 1.94080 1.92700 1.88471 1.91447 1.94145 1.85338 2.12389 2.07825 2.07942 1.91240 1.91089 1.92170 1.91683 1.92062 1.88117 2.11693 2.07765 2.08851 1.96424 1.93020 1.89644 1.91289 1.90485 1.85157 2.13133 2.07759 2.07366 2.13091 2.07985 2.07243 2.14393 2.05247 2.08677 2.05174 2.15154 2.07990 2.08272 2.10757 2.09289 2.07461 2.15891 2.04950 2.12950 2.07361 2.07984 2.07804 2.14619 2.05896 2.09309 2.08965 2.10038 2.11143 2.06560 2.10615 2.09179 2.08897 2.10242 2.09651 2.08349 2.10318 2.12135 2.08780 2.07312 2.09732 2.07623 2.10953 2.11232 2.10567 2.06519 2.11981 2.09314 2.07023 2.11390 2.06768 2.10156 2.10533 2.08974 2.08805 2.11260 2.07121 2.09938 2.08604 2.10345 2.09358 2.09986 2.09206 2.09126 2.08616 2.10193 2.09509 0.80667 2.88202 -1.28514 1.18372 -2.97015 -0.95087 -0.77692 1.35240 -2.91152 -3.00943 -0.88012 1.13916 -1.74009 1.33973 0.26393 -2.93944 2.46709 -0.73628 -3.09415 0.08519 1.13287 -1.97097 -1.09234 2.08700 1.11267 -0.99057 -3.05579 -1.02390 -3.12714 1.09082 -3.06911 1.11083 -0.95439 -0.07466 3.08184 3.12875 0.00207 -3.08590 0.05305 -0.00449 3.13446 -0.89817 -3.04411 1.21346 1.20146 -0.94448 -2.97010 -3.01354 1.12370 -0.90192 0.39489 2.55050 -1.71192 -2.76171 -0.60610 1.41467 0.00108 -3.13470 -3.12585 0.02156 -3.04337 0.11851 0.06055 -3.06075 3.05656 -0.10830 -0.04854 3.06978 0.00371 -3.14053 -3.13525 0.00369 -0.00183 -3.13968 3.13384 -0.00401 -0.00052 -3.13948 3.13750 -0.00147 3.13965 -0.00083 0.00185 -3.13862 -3.13880 0.00245 0.00012 3.14137 -0.02888 3.12517 3.09370 -0.03544 -3.13588 0.05245 0.02573 -3.06912 0.00258 -3.13593 -3.11567 0.02901 -0.00093 -3.14144 3.13960 -0.00091 3.14073 0.00063 0.00025 -3.13986 -0.01689 3.14007 3.11217 -0.01406 0.01775 -3.13412 -3.11133 0.01998 0.00084 3.14093 -3.14041 -0.00031 -0.00042 -3.14055 3.14008 -0.00004 0.00090 3.14143 -3.13961 0.00092 0.03068 -3.12658 -3.11403 0.01189 0.00242 -3.12683 3.09766 -0.03159 0.00046 -3.14072 3.14059 -0.00060 0.01104 3.13677 -3.12007 0.00566 -0.02140 3.13596 3.10786 -0.01796 -0.00018 3.14088 -3.14069 0.00036 -0.00050 -3.14156 3.14069 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000030 0.005532 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.715729e-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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 2 38 3 4 8 5 30 31 6 9 7 32 33 7 10 34 35 13 14 12 36 11 37 12 15 17 16 20 19 39 18 23 21 24 22 40 22 26 21 41 25 42 43 44 28 45 27 46 27 47 29 48 49 29 50 51 1.4972 0.9944 1.5569 1.5375 1.5505 1.541 1.1051 1.1088 1.4345 1.4005 1.5419 1.106 1.1062 1.5259 1.4054 1.1062 1.1119 1.452 1.4008 1.4236 1.0961 1.4249 1.0958 1.4421 1.4667 1.4461 1.4536 1.4386 1.4286 1.0938 1.4438 1.429 1.4336 1.4348 1.3806 1.0962 1.4471 1.4293 1.3924 1.0955 1.3966 1.0931 1.0966 1.0964 1.4021 1.0944 1.3948 1.0968 1.4292 1.0956 1.3998 1.0967 1.0954 1.4244 1.0956 1.0954 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 2 1 1 1 3 3 4 2 2 2 5 5 30 2 2 6 3 3 3 7 7 32 4 4 7 5 5 5 6 6 34 2 2 13 4 4 12 6 6 11 10 10 12 9 9 11 8 8 16 8 8 19 11 11 18 13 13 21 12 12 22 15 15 22 14 14 21 13 13 25 16 16 19 17 17 18 15 15 28 16 16 27 20 20 27 18 18 29 24 24 25 23 23 29 26 26 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 38 3 4 8 4 8 8 5 30 31 30 31 31 6 9 9 7 32 33 32 33 33 7 10 10 6 34 35 34 35 35 13 14 14 12 36 36 11 37 37 12 15 15 11 17 17 16 20 20 19 39 39 18 23 23 21 24 24 22 40 40 22 26 26 21 41 41 25 42 42 19 43 43 18 44 44 28 45 45 27 46 46 27 47 47 29 48 48 25 49 49 29 50 50 28 51 51 107.785 106.9148 102.8348 110.1269 112.7159 110.3043 113.485 111.2042 110.4213 107.9975 109.6911 111.2193 106.18 121.6796 119.0873 119.1387 109.5725 109.4827 110.1068 109.8212 110.055 107.7782 121.2943 119.0438 119.6563 112.5458 110.5828 108.6593 109.6161 109.1307 106.085 122.1161 119.036 118.8139 122.0949 119.1654 118.7395 122.8362 117.6069 119.556 117.5543 123.2734 119.172 119.3315 120.762 119.9063 118.8645 123.7114 117.4143 122.0058 118.7958 119.1854 119.0654 122.9686 117.966 119.9188 119.7307 120.3466 120.9813 118.356 120.6627 119.8426 119.6892 120.4682 120.1264 119.3851 120.4882 121.554 119.627 118.766 120.174 118.9623 120.8579 121.0324 120.6348 118.3327 121.4603 119.926 118.6136 121.1197 118.4786 120.399 120.6237 119.7282 119.6444 121.0436 118.6746 120.2818 119.523 120.508 119.9628 120.3104 119.8617 119.8278 119.5304 120.4245 120.045 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-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 38 38 38 1 1 1 4 4 4 8 8 8 1 1 3 3 8 8 1 1 3 3 4 4 2 2 2 30 30 30 31 31 31 2 2 9 9 2 2 6 6 3 3 3 32 32 32 33 33 33 4 4 4 10 10 10 4 4 7 7 2 2 14 14 2 2 13 13 4 4 36 36 6 6 37 37 10 10 15 15 10 10 12 12 9 9 11 11 8 8 20 20 8 8 16 16 8 8 39 39 11 11 23 23 11 11 18 18 13 13 24 24 13 13 21 21 12 12 40 40 15 15 26 26 15 15 22 22 14 14 41 41 13 13 42 42 15 15 45 45 16 16 46 46 20 20 47 47 18 18 48 48 23 23 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 26 26 26 26 21 21 21 21 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 3 4 8 5 30 31 5 30 31 5 30 31 6 9 6 9 6 9 13 14 13 14 13 14 7 32 33 7 32 33 7 32 33 7 10 7 10 12 36 12 36 6 34 35 6 34 35 6 34 35 5 34 35 5 34 35 11 37 11 37 16 20 16 20 19 39 19 39 11 17 11 17 12 15 12 15 9 17 9 17 18 23 18 23 22 40 22 40 21 24 21 24 25 42 25 42 21 41 21 41 22 26 22 26 28 45 28 45 19 43 19 43 27 46 27 46 18 44 18 44 17 44 17 44 29 48 29 48 16 43 16 43 27 47 27 47 29 50 29 50 25 49 25 49 24 49 24 49 28 51 28 51 26 51 26 46.2714 165.1694 -73.5788 67.7925 -170.1953 -54.4993 -44.4805 77.5317 -166.7723 -172.4713 -50.4591 65.2369 -99.6496 76.7864 15.1141 -168.4499 141.4173 -42.1467 -177.2529 4.8967 64.9722 -112.8782 -62.5954 119.5542 63.7143 -56.7846 -175.1055 -58.7208 -179.2197 62.4594 -175.8783 63.6229 -54.6981 -4.3041 176.5629 179.2617 0.1287 -176.8025 3.0454 -0.2748 179.5731 -51.4662 -174.4352 69.5127 68.8266 -54.1424 -170.1945 -172.6776 64.3533 -51.6988 22.6605 146.1694 -98.0481 -158.2117 -34.7028 81.0797 0.0594 -179.6065 -179.0881 1.246 -174.3665 6.8025 3.4885 -175.3424 175.1211 -6.1998 -2.8011 175.878 0.2294 -179.9282 -179.6191 0.2233 -0.1034 -179.8797 179.5563 -0.2201 -0.038 -179.8817 179.7479 -0.0959 179.8912 -0.0398 0.1183 -179.8127 -179.8309 0.1487 0.0106 179.9902 -1.6624 179.0567 177.2421 -2.0387 -179.6769 3.0018 1.4764 -175.8449 0.1565 -179.6677 -178.5176 1.6582 -0.0577 -179.9918 179.8767 -0.0574 179.9524 0.041 0.0207 -179.8907 -0.9709 179.9 178.3055 -0.8236 1.0256 -179.5712 -178.2522 1.151 0.0526 179.9583 -179.9266 -0.0208 -0.0282 -179.936 179.9054 -0.0024 0.0518 179.9895 -179.8819 0.0559 1.761 -179.1266 -178.4168 0.6956 0.143 -179.1504 177.4868 -1.8066 0.0231 -179.9512 179.9357 -0.0387 0.6307 179.7233 -178.761 0.3315 -1.2309 179.6715 178.0631 -1.0345 -0.0076 179.957 -179.9443 0.0203 -0.0301 -179.9949 179.9443 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.29899999999975 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.3788 -0.9763 1.2967 2.1298 -154.0721 -154.3558 -161.3300 2.7201 6.9048 -6.5068 2.5139 2.2301 -4.7440 2.7201 6.9048 -6.5068 67.2664 -3.8707 0.3620 -29.0415 43.3742 -13.3587 -15.1854 17.2294 -2.4883 -39.4466 -10792.7910 -2899.8776 -1863.0728 54.7483 303.4994 47.5474 43.1598 37.3915 53.0604 -2152.8502 -2153.7606 -754.1862 -65.0336 -33.8090 -13.9212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.29899999999975 AuxInfo=1/0/N:29,27,28,25,19,5,24,26,21,7,23,20,14,22,17,3,10,9,16,18,12,6,15,13,11,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s4;s6;s10;s9s11;s8;s8;s11;s13;s12;s15;s14;s13;s16s19;s17s18;s15;s16;s20;s18;s24s25;s23;s26s28;s3;s3;s5;s5;s7;s7;s9;s10;s1;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965073 0.1004193 0.0923825 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= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 20117 LenP2D= 62192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.99D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 321 321 321 321 321 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1153.46535436810 -1153.61944611376 -0.154091745660 -1153.85505554186 -0.235609428102 -1153.86660853769 -0.011552995828 -1153.87607378094 -0.009465243251 -1153.87706119784 -0.000987416903 -1153.87711957303 -0.000058375190 -1153.87712704584 -0.000007472814 -1153.87704909147 0.000077954371 -1153.87709066093 -0.000041569454 -1153.87708532310 0.000005337829 -1153.87709122477 -0.000005901668 -1153.87709140344 -0.000000178672 -1153.87709140544 -0.000000002005 -1153.87709140568 -0.000000000232 -1153.87709140576 -0.000000000080 -1153.87709140576 -0.000000000004 -1153.87709141 17 1.149076912621e+03 -7.804954832014e+03 2.940557866033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -5.42471745e-01 -3.84116000e-01 5.10169349e-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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014281247 -0.007462751 -0.019564684 -0.007967984 0.004358386 0.002015717 -0.001199144 -0.000177590 0.008150560 -0.002341342 -0.003154655 0.008201820 -0.000527664 -0.009310978 0.000362108 -0.001954448 -0.003244714 0.001919440 0.000193801 -0.009038320 0.006549021 0.007958744 -0.002061226 0.010090764 0.002301170 0.006438454 -0.004485003 0.008027651 0.004876834 -0.002369146 0.010442173 -0.004735074 0.008892408 -0.006541890 0.009039390 -0.011669677 0.007083584 -0.008246513 0.000886924 -0.009225030 0.001313223 -0.015438744 -0.006863326 -0.009387493 0.005653867 -0.011164794 0.012667828 -0.001356670 -0.019109020 -0.007109299 -0.001361549 0.000710539 0.011676525 -0.009993095 0.000245901 -0.007909771 -0.012754391 0.004558287 -0.013336593 -0.009558728 -0.002905860 0.009794312 0.011985874 0.019135438 0.004231418 0.003708182 -0.010301267 -0.005633493 0.000916603 -0.007726607 0.000840694 -0.013601710 -0.000726648 0.009278836 0.013104387 -0.004269172 0.005526209 -0.006512979 0.006754882 0.000766026 0.015248225 0.010643663 -0.001202453 0.005136879 0.011711176 -0.000686950 0.005137943 0.002018254 -0.001365981 -0.001249320 -0.001217814 0.001052834 -0.003560336 0.000066704 0.001568086 0.001006246 -0.000475499 0.000037835 0.001073826 -0.000215972 0.002441070 -0.000157805 -0.002342105 -0.001126726 0.000616077 -0.001302477 0.001137089 -0.000507777 -0.001681978 -0.003491327 0.002077123 -0.011711419 -0.008517673 -0.000175189 0.001833371 -0.000329538 0.001527602 -0.002153940 0.002281971 -0.002773622 -0.002761641 0.001360592 -0.003620298 0.001531691 0.000824482 0.000978084 -0.003352052 0.004109931 -0.000241994 0.001494521 0.003835240 -0.002799342 0.002137628 -0.001289671 0.002029068 -0.003310585 0.003839292 -0.000653475 0.002969586 -0.001210771 0.003312329 0.001447022 0.003954647 -0.002929097 -0.001320859 0.003631269 0.003230638 0.002583653 -0.002663898 0.003350909 0.004539852 0.001810983 0.000172009 0.019564684 0.006506021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.88784623371 -1153.88780942708 0.000036806632 -1153.88781214271 -0.000002715624 -1153.88781085488 0.000001287823 -1153.88802157667 -0.000210721784 -1153.88804409406 -0.000022517397 -1153.88804034727 0.000003746797 -1153.88804443008 -0.000004082816 -1153.88804455790 -0.000000127821 -1153.88804455840 -0.000000000495 -1153.88804455863 -0.000000000235 -1153.88804455866 -0.000000000024 -1153.88804456 12 1.147852980709e+03 -7.736646529904e+03 2.907075676694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.009579 -0.005053 0.029022 0.041441 0.054698 0.078107 0.081000 0.091752 0.101717 0.103507 0.110158 0.110838 0.113127 0.117011 0.121063 0.123954 0.128504 0.131393 0.133787 0.137097 0.139212 0.141683 0.148012 0.148491 0.152122 0.160813 0.170611 0.175152 0.178938 0.183168 0.190216 0.191343 0.199056 0.201802 0.205850 0.213082 0.217030 0.220137 0.222780 0.228091 0.231698 0.235598 0.237218 0.245654 0.247958 0.249646 0.255612 0.257715 0.260862 0.263038 0.272272 0.276871 0.280209 0.285902 0.290040 0.294570 0.297592 0.304777 0.307474 0.310986 0.317257 0.321842 0.334537 0.337528 0.339977 0.340768 0.344138 0.347738 0.350851 0.355096 0.359166 0.362704 0.364793 0.366405 0.372301 0.373316 0.375188 0.378987 0.379308 0.381139 0.388550 0.391443 0.393334 0.396513 0.397210 0.400676 0.402683 0.404179 0.410570 0.416850 0.421350 0.423975 0.428036 0.430503 0.432943 0.440665 0.448440 0.452732 0.460077 0.466314 0.473021 0.477257 0.482270 0.488191 0.492467 0.497720 0.509784 0.511087 0.522968 0.532151 0.537763 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22.734686 22.747418 22.772660 22.779740 22.781214 22.799178 22.801776 22.810896 22.841528 41.568267 29.117299 15.959014 15.953236 15.953286 15.953499 15.953470 15.952714 15.953467 15.953667 15.952696 15.952134 15.955037 15.954858 15.954828 15.955093 15.954349 15.955235 15.955517 15.953410 15.954205 15.954430 15.954022 15.953286 15.956000 15.956637 15.954190 15.952359 15.951741 15.957544 2.458213 1.483041 1.483887 1.493173 1.525635 1.481759 1.537733 1.506785 1.593521 1.603703 1.622461 1.660625 1.646681 1.624070 1.610008 1.518428 1.481957 1.491160 1.472143 1.426544 1.490575 1.482763 1.419009 1.438486 1.227271 1.259584 1.265584 1.483830 1.207145 1.274759 1.339406 1.281101 1.221502 1.297532 1.316274 1.309685 1.367102 1.265721 1.294738 1.190900 1.178967 1.390537 1.393984 1.336997 1.258268 1.011910 1.305391 1.095299 1.372959 1.370221 1.384652 1.132138 1.453893 1.199910 1.404911 1.476247 1.114031 1.444601 1.589895 1.502220 1.127254 1.686461 1.173146 1.178028 1.403299 2.016799 1.178406 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1.864465 2.066722 2.157571 2.003941 2.107285 1.908559 1.823736 1.858710 2.098957 2.015199 2.156488 1.924097 2.079050 2.166441 1.958514 2.034507 2.516034 2.370531 2.300085 2.327417 2.268052 2.209528 2.496637 2.314442 2.524747 2.866207 2.219924 2.516988 2.642094 2.950183 2.616086 2.992578 2.646830 2.690559 2.289642 2.363601 2.002951 2.088643 2.372124 2.304496 2.216914 2.461802 2.520148 2.677851 2.671710 2.723538 2.701188 2.816921 2.798658 2.801479 2.883289 2.880164 2.846903 2.867531 2.857718 2.957397 2.857097 2.943507 2.890345 2.832448 2.917857 2.907004 2.846087 2.849293 2.920245 2.960878 2.794655 2.774341 2.732963 2.794615 2.703584 2.710282 2.835026 2.760863 2.714073 2.767163 2.748411 2.928895 2.755450 2.977660 2.877010 2.931574 2.835423 3.070052 2.993719 3.094456 2.913646 3.093466 2.862527 2.901263 2.859916 2.943914 3.384112 2.971795 2.957812 2.962511 2.925361 5.124970 57.412230 57.408374 57.407569 57.406256 57.410475 57.414527 57.400782 57.400694 57.407917 57.407432 57.409705 57.408519 57.410039 57.410422 57.403068 57.378939 57.399770 57.407411 57.403167 57.395264 57.404401 57.390820 57.391710 57.401184 57.384114 57.390850 57.397848 57.386778 105.844109 1.147852980709D+03 PT8866.200S 2018-02-26T23:07:27.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85941 0.94211 0.91905 1.19818 1.17112 1.08827 0.41202 0.36640 0.35703 1.17439 0.81361 0.73138 0.63650 0.91338 0.87299 0.75412 0.12078 0.01232 0.01928 1.17426 0.81410 0.71881 0.66469 0.89298 0.87771 0.90601 0.15205 0.14778 0.23515 1.17429 0.81362 0.74696 0.44407 0.88355 0.87733 0.85935 -0.10644 0.01252 -0.03545 1.17425 0.81422 0.72054 0.63264 0.86705 0.88773 0.91647 0.07090 0.15660 0.17479 1.17432 0.81368 0.74959 0.42404 0.92291 0.85194 0.83442 -0.16508 0.04532 0.02991 1.17422 0.81415 0.72090 0.65562 0.90160 0.88943 0.90001 0.17937 0.16465 0.18487 1.17434 0.81367 0.75193 0.39429 0.83422 0.85744 0.91452 0.09151 -0.14042 -0.09855 1.17430 0.81374 0.74719 0.61916 0.91999 0.86855 0.85114 0.14746 0.26783 0.24805 1.17428 0.81382 0.74184 0.60662 0.92644 0.87068 0.85280 0.17924 0.22678 0.23348 1.17429 0.81365 0.75079 0.46211 0.90890 0.86887 0.85050 -0.08511 0.00654 0.02761 1.17429 0.81373 0.75228 0.44508 0.92062 0.86387 0.84715 -0.21797 -0.02158 -0.06445 1.17429 0.81364 0.74900 0.47977 0.85281 0.87332 0.90360 0.00165 -0.04637 0.04815 1.17433 0.81399 0.74790 0.56636 0.83423 0.87192 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85932 0.94879 0.93410 1.12835 1.19938 1.09199 0.36278 0.41115 0.37468 1.17447 0.81362 0.72859 0.66736 0.90225 0.85471 0.74787 0.12310 0.00229 0.02746 1.17428 0.81411 0.71988 0.66838 0.89113 0.87254 0.90092 0.15938 0.13921 0.21834 1.17433 0.81366 0.74506 0.47242 0.87599 0.87701 0.84820 -0.10796 -0.00278 -0.01415 1.17427 0.81423 0.72073 0.63811 0.85979 0.88332 0.92160 0.07046 0.15046 0.17344 1.17438 0.81372 0.74869 0.45743 0.91436 0.84667 0.82247 -0.17833 0.04413 0.03967 1.17425 0.81416 0.72117 0.66145 0.89942 0.88332 0.89670 0.17923 0.16583 0.18529 1.17439 0.81373 0.74893 0.43697 0.82831 0.84617 0.90597 0.09109 -0.12238 -0.12002 1.17433 0.81375 0.74703 0.62906 0.91740 0.87285 0.83573 0.14209 0.27175 0.25298 1.17431 0.81384 0.74132 0.61611 0.91961 0.87128 0.84273 0.18386 0.22384 0.23808 1.17433 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0.91289 0.87336 0.83234 0.05309 0.20945 0.20386 1.17438 0.81397 0.75157 0.56869 0.85479 0.85867 0.89891 0.21765 0.18710 0.11953 1.17440 0.81409 0.75286 0.54292 0.84649 0.84770 0.91363 0.14147 0.08685 0.17004 1.17438 0.81399 0.75190 0.56004 0.90571 0.87218 0.83547 0.08426 0.21679 0.22033 1.17440 0.81414 0.75339 0.54161 0.84010 0.85594 0.91154 0.10051 0.15322 0.10274 1.17440 0.81409 0.75273 0.53682 0.91621 0.85838 0.83104 0.07373 0.11173 0.19244 1.17441 0.81413 0.75352 0.53897 0.92883 0.85487 0.82346 0.14922 0.08544 0.12856 0.51430 0.23946 0.51400 0.26210 0.51130 0.25985 0.51442 0.27615 0.51395 0.25385 0.51119 0.26683 0.51490 0.22536 0.51932 0.25373 0.48925 0.17806 0.51387 0.22152 0.51625 0.23864 0.51636 0.25657 0.51745 0.23231 0.51585 0.24476 0.51593 0.25019 0.51974 0.25666 0.51610 0.24583 0.51641 0.25516 0.51641 0.24474 0.51609 0.25475 0.51637 0.25773 0.51623 0.25600 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 O C C C C C C C 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 -0.442959 -0.041719 -0.558172 0.318226 -0.406403 0.316817 -0.580816 0.396841 -0.656977 -0.624987 0.221790 0.485691 0.163532 -0.449211 0.198942 0.382196 -0.504909 0.419917 -0.251130 -0.380140 -0.476221 -0.481465 -0.371580 -0.445265 -0.290447 -0.435036 -0.247599 -0.261581 -0.251417 0.246233 0.223904 0.228855 0.209433 0.232198 0.221982 0.259741 0.226948 0.332695 0.264618 0.245108 0.227070 0.250245 0.239393 0.233875 0.223592 0.238074 0.228434 0.238851 0.229157 0.225907 0.227766 0.00000 -5.78467791e-01 -1.85224485e-01 5.38497536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4703 -0.4708 1.3687 2.0632 -151.7572 -156.0280 -162.1920 1.3073 7.1307 -7.4343 4.9019 0.6311 -5.5330 1.3073 7.1307 -7.4343 65.5467 3.5915 -0.0502 -24.9009 47.7598 -16.0552 -20.9333 19.5363 2.0660 -41.7827 -11222.4510 -2997.7036 -1834.6317 64.1001 335.6633 94.1223 26.1619 52.8951 59.2666 -2245.0668 -2251.7014 -764.1496 -71.9511 -38.1564 -2.6909 0 -1153.8880446 7.178E-9 5.12E-5 3.6444199,0.46921,-4.1136299,0.971914,5.3014717,-5.5272039 C01 [X(C28H22O1)] -0.5784678 -0.1852245 0.5384975 @ 0.000055364 0.000129522 0.000025539 -0.000043167 -0.000232469 -0.000324343 0.000028244 0.000032854 0.000182380 0.000054566 -0.000000254 0.000129378 0.000012780 0.000028825 -0.000043063 0.000030873 0.000006196 0.000035359 -0.000059514 -0.000055354 0.000049296 0.000043126 0.000092045 0.000119208 -0.000042844 0.000051282 -0.000026841 0.000030050 0.000074801 -0.000060283 0.000048146 -0.000031363 0.000032641 0.000053677 0.000018970 -0.000004736 -0.000034948 0.000057676 0.000011588 0.000035339 -0.000040578 0.000076296 -0.000016869 -0.000010792 0.000011083 0.000068030 -0.000063754 0.000014074 -0.000064682 -0.000014212 -0.000012023 -0.000067377 -0.000023108 -0.000000522 -0.000031355 0.000027749 -0.000053980 0.000000364 -0.000084680 -0.000076396 -0.000052578 0.000022899 -0.000010434 0.000066510 0.000022033 0.000005305 -0.000042994 -0.000005981 -0.000005121 -0.000003343 -0.000008040 -0.000029328 -0.000017399 0.000004431 -0.000012245 -0.000006256 0.000004374 0.000000333 -0.000007917 0.000016846 0.000032872 -0.000027351 -0.000008860 0.000000511 0.000027010 0.000021978 -0.000005581 0.000038592 0.000027251 -0.000018330 -0.000051424 0.000009133 -0.000050827 0.000000734 0.000008023 -0.000004012 0.000003103 0.000012573 0.000015312 0.000024875 0.000019366 -0.000018665 -0.000011056 -0.000012992 0.000000972 -0.000007923 0.000010236 0.000004264 -0.000000355 -0.000034610 0.000027109 -0.000081494 -0.000043152 0.000010815 -0.000018362 0.000020591 -0.000047798 -0.000020985 -0.000002937 -0.000001551 0.000008997 -0.000024082 -0.000028603 0.000027718 -0.000060219 -0.000026653 -0.000001297 0.000024832 0.000010212 0.000024936 0.000014773 0.000005854 -0.000007261 -0.000013334 0.000016925 -0.000020840 0.000001608 -0.000029397 0.000001457 0.000001616 0.000023581 -0.000001491 0.000020166 -0.000009178 0.000013825 -0.000000713 0.000026380 0.000023611 -0.000005798 0.000014334 0.000019158 -0.000005367 0.000018291 352.29899999999975 AuxInfo=1/0/N:29,27,28,25,19,5,24,26,21,7,23,20,14,22,17,3,10,9,16,18,12,6,15,13,11,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s4;s6;s10;s9s11;s8;s8;s11;s13;s12;s15;s14;s13;s16s19;s17s18;s15;s16;s20;s18;s24s25;s23;s26s28;s3;s3;s5;s5;s7;s7;s9;s10;s1;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264444 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C28H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.29899999999975 0 1 AuxInfo=1/0/N:29,27,28,25,19,5,24,26,21,7,23,20,14,22,17,3,10,9,16,18,12,6,15,13,11,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s4;s6;s10;s9s11;s8;s8;s11;s13;s12;s15;s14;s13;s16s19;s17s18;s15;s16;s20;s18;s24s25;s23;s26s28;s3;s3;s5;s5;s7;s7;s9;s10;s1;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18014.inp" -scrdir="/scratch/" chk=000264444-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264444 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 16 12 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000058 0.038891 0.013104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.268689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2527.8298251413 334 784 334 99 99 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 51 51 51 1.00e+00 60 F C28H22O 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 0 352.29899999999975 AuxInfo=1/0/N:29,27,28,25,19,5,24,26,21,7,23,20,14,22,17,3,10,9,16,18,12,6,15,13,11,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:51OCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s4;s6;s10;s9s11;s8;s8;s11;s13;s12;s15;s14;s13;s16s19;s17s18;s15;s16;s20;s18;s24s25;s23;s26s28;s3;s3;s5;s5;s7;s7;s9;s10;s1;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965073 0.1004193 0.0923825 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= 23871 NPrTT= 122940 LenC2= 20117 LenP2D= 62192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.99D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 321 321 321 321 321 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1153.50064507239 -1153.63852307883 -0.137878006435 -1153.85561914464 -0.217096065811 -1153.87289582928 -0.017276684639 -1153.88556587189 -0.012670042610 -1153.88775638427 -0.002190512376 -1153.88788197300 -0.000125588731 -1153.88790056469 -0.000018591691 -1153.88789961639 0.000000948293 -1153.88802984715 -0.000130230755 -1153.88806923960 -0.000039392453 -1153.88806705064 0.000002188960 -1153.88806959527 -0.000002544632 -1153.88806961119 -0.000000015913 -1153.88806961190 -0.000000000713 -1153.88806961193 -0.000000000030 -1153.88806961205 -0.000000000119 -1153.88806961203 0.000000000022 -1153.88806961 18 1.147852738399e+03 -7.736645911459e+03 2.907075278307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 1.01D+03 1.94D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.74D+02 2.24D+00. 153 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.01D+00 5.99D-02. 153 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 5.27D-04 1.08D-03. 110 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 9.81D-08 3.83D-05. 12 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.29D-11 2.26D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 7.29D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 737 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.356 8.371 275.596 -40.458 17.265 264.017 757.956 11.854 555.794 -129.131 56.232 588.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12577.800S 2018-02-27T00:00:08.000+01:00 -18.76032 -9.97083 -9.91953 -9.91725 -9.91653 -9.91537 -9.91445 -9.91326 -9.91324 -9.91007 -9.90943 -9.90727 -9.90677 -9.90674 -9.90662 -9.90595 -9.90474 -9.90424 -9.90409 -9.90339 -9.90307 -9.90259 -9.90164 -9.90155 -9.90147 -9.90123 -9.89883 -9.89745 -9.89605 -0.92911 -0.80059 -0.79511 -0.77579 -0.74861 -0.74452 -0.72196 -0.71258 -0.69888 -0.68352 -0.67211 -0.66968 -0.65249 -0.65081 -0.63110 -0.58859 -0.56853 -0.56387 -0.55489 -0.55168 -0.54897 -0.52857 -0.52086 -0.51205 -0.46954 -0.46454 -0.45951 -0.45861 -0.44784 -0.44433 -0.42865 -0.42413 -0.41890 -0.40730 -0.39906 -0.39688 -0.38378 -0.38070 -0.37823 -0.37540 -0.37288 -0.37054 -0.36612 -0.35621 -0.35334 -0.35115 -0.34879 -0.34498 -0.33040 -0.32877 -0.32373 -0.31647 -0.30645 -0.30476 -0.30118 -0.29631 -0.29135 -0.28854 -0.28173 -0.27650 -0.27181 -0.26909 -0.25438 -0.24538 -0.23094 -0.22374 -0.22259 -0.19930 -0.19392 -0.18673 -0.07164 -0.06529 -0.06260 -0.04290 -0.02636 -0.00958 -0.00506 0.02902 0.04144 0.05470 0.07810 0.08100 0.09175 0.10171 0.10350 0.11015 0.11083 0.11313 0.11701 0.12106 0.12395 0.12850 0.13139 0.13378 0.13709 0.13921 0.14168 0.14801 0.14849 0.15212 0.16081 0.17061 0.17515 0.17893 0.18317 0.19021 0.19134 0.19905 0.20179 0.20585 0.21307 0.21703 0.22013 0.22278 0.22809 0.23170 0.23560 0.23721 0.24565 0.24794 0.24964 0.25560 0.25770 0.26085 0.26302 0.27225 0.27686 0.28020 0.28589 0.29003 0.29456 0.29757 0.30477 0.30745 0.31098 0.31725 0.32183 0.33453 0.33751 0.33996 0.34076 0.34412 0.34774 0.35084 0.35509 0.35916 0.36269 0.36478 0.36640 0.37230 0.37331 0.37517 0.37898 0.37930 0.38113 0.38854 0.39144 0.39332 0.39650 0.39720 0.40066 0.40267 0.40418 0.41056 0.41684 0.42133 0.42396 0.42802 0.43049 0.43294 0.44066 0.44843 0.45272 0.46007 0.46631 0.47302 0.47725 0.48226 0.48819 0.49245 0.49771 0.50978 0.51110 0.52296 0.53214 0.53775 0.54875 0.55787 0.56657 0.57115 0.58139 0.58774 0.59381 0.59835 0.60125 0.60609 0.61078 0.61755 0.61987 0.62263 0.62898 0.63877 0.64211 0.64864 0.66199 0.66501 0.67832 0.68271 0.70041 0.70582 0.71351 0.72681 0.73681 0.74197 0.77716 0.79137 0.81422 0.81753 0.83773 0.85612 0.86412 0.87754 0.88844 0.89965 0.90357 0.91357 0.93325 0.94351 0.94906 0.95751 0.96160 0.97360 0.97722 0.98715 0.99249 0.99584 1.00324 1.01221 1.01581 1.02438 1.02539 1.05837 1.06221 1.08932 1.10707 1.11599 1.12899 1.14183 1.15347 1.15668 1.16002 1.17138 1.18311 1.19068 1.20466 1.20784 1.22846 1.23441 1.24999 1.25407 1.26726 1.28998 1.30131 1.30514 1.33707 1.34102 1.37834 1.42402 1.44076 1.44410 1.46230 1.48306 1.49797 1.52038 1.52571 1.81374 22.26908 22.35970 22.47313 22.47963 22.51522 22.56434 22.57717 22.57855 22.59097 22.59605 22.62399 22.64311 22.65370 22.66206 22.68312 22.68598 22.69443 22.70686 22.72112 22.73468 22.74742 22.77265 22.77974 22.78121 22.79918 22.80177 22.81089 22.84152 41.56826 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 O C C C C C C C 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 -0.442938 -0.041739 -0.558262 0.318179 -0.406375 0.316746 -0.580735 0.396838 -0.657045 -0.624988 0.221778 0.485672 0.163586 -0.449290 0.198933 0.382246 -0.504907 0.419994 -0.251104 -0.380155 -0.476228 -0.481493 -0.371590 -0.445248 -0.290416 -0.435070 -0.247589 -0.261565 -0.251411 0.246251 0.223928 0.228863 0.209426 0.232192 0.221982 0.259758 0.226955 0.332704 0.264638 0.245112 0.227050 0.250255 0.239397 0.233890 0.223613 0.238071 0.228416 0.238852 0.229152 0.225905 0.227767 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 29 O C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.110234 -0.041739 -0.088083 0.318179 0.031914 0.316746 -0.126561 0.396838 -0.397287 -0.398033 0.221778 0.485672 0.163586 -0.184652 0.198933 0.382246 -0.259794 0.419994 -0.024055 -0.129900 -0.236831 -0.247603 -0.147977 -0.207177 -0.062000 -0.196217 -0.018437 -0.035660 -0.023643 0.00000 5.74294434e-01 2.16347502e-01 5.30830146e-01 4.25355617e+02 8.37101244e+00 2.75596479e+02 -4.04581346e+01 1.72652069e+01 2.64017095e+02 -3.7620 -0.0005 -0.0002 0.0004 2.6722 7.6825 25.2741 34.2860 46.4591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2553 34.1548 46.4559 69.0442 86.9695 109.5953 139.2455 155.7978 165.7221 180.5927 191.3016 214.3099 242.7139 259.6005 272.9308 283.1939 319.2028 337.4430 347.1955 357.3311 390.8789 409.5526 415.3801 429.0730 439.5036 459.5355 467.8945 474.4958 480.5211 513.4141 519.3534 528.4695 539.4671 551.3937 560.8976 579.7330 589.0794 631.0854 648.8331 658.8237 673.7988 702.5519 722.6693 745.5149 746.3695 749.6085 757.1746 780.6515 787.5151 787.7276 805.3384 815.0835 827.9972 832.2085 857.6884 867.6186 879.9680 884.3921 894.6157 911.0577 915.4263 927.1568 933.0309 935.2207 956.8414 964.2651 968.1785 982.3101 987.6269 990.6560 993.1985 1017.0974 1021.4970 1039.6793 1040.4480 1082.0094 1085.8577 1098.5991 1100.3122 1129.0487 1146.9630 1152.8287 1159.9376 1175.5658 1176.7385 1181.6252 1195.3892 1204.2605 1222.5304 1229.5001 1233.7510 1234.7595 1241.9534 1262.0939 1272.6581 1284.9829 1298.0180 1315.2646 1340.3097 1343.0183 1351.8020 1363.0556 1378.0945 1395.8388 1401.9613 1404.2117 1412.0142 1428.5419 1436.7758 1449.7121 1452.2759 1453.3675 1460.8133 1466.0727 1471.6112 1506.1007 1515.2034 1521.5600 1570.6869 1586.6604 1598.3427 1609.1517 1626.5517 1630.5402 1632.5128 2945.0633 2979.7626 2998.8763 3026.6296 3042.6305 3062.0951 3119.0355 3120.3914 3120.9137 3122.4856 3126.2210 3131.4012 3133.6502 3133.9386 3143.9056 3144.4179 3149.2232 3154.3738 3163.4612 3164.1291 3169.7264 3506.1451 5.7841 4.6313 4.9517 4.5332 3.6217 4.1888 4.7657 4.0921 4.7802 3.9860 4.0859 3.9913 3.9353 3.9017 3.4396 3.4324 6.1302 4.0358 1.3623 2.6625 4.2077 3.1150 2.5119 3.2846 3.5914 4.2284 3.5294 3.6900 3.5291 5.0220 6.6601 5.2181 3.8221 3.4242 3.3257 3.9950 3.2780 6.4663 4.7701 3.8112 4.2337 3.9109 4.6250 3.2876 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