Gaussian 09 GINC-KIMIK2029 CBGUSER 000278992 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.7326999999997 0 1 AuxInfo=1/0/N:29,30,22,23,10,26,27,14,16,15,17,18,20,19,21,9,7,8,13,28,11,12,24,25,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(21,22)(23,24)(27,28)(29,30)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s6;s9;s4;s5;s10;s11;s12;s11;s12;s14;s15;s16;s17;s13;s13;s2s18s20;s3s19s21;s22;s23;s1s26s27;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5803.inp" -scrdir="/scratch/" chk=000278992.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 000278992 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 35 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 R58 R59 R60 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 26 27 27 29 29 29 30 30 30 28 24 29 25 30 6 7 11 6 8 12 9 31 8 32 33 34 35 10 36 37 13 38 39 14 16 15 17 22 23 18 40 19 41 20 42 21 43 24 44 25 45 24 46 25 47 26 48 27 49 28 50 28 51 52 53 54 55 56 57 1.7291 1.3781 1.4476 1.3817 1.4466 1.5041 1.5024 1.4595 1.5156 1.4992 1.4378 1.5438 1.1252 1.5434 1.1067 1.1104 1.1093 1.1113 1.5339 1.1096 1.1099 1.5044 1.1098 1.1092 1.4113 1.401 1.4103 1.4117 1.4059 1.4033 1.387 1.0928 1.3954 1.0896 1.3992 1.0913 1.3892 1.0913 1.4128 1.0878 1.3999 1.0856 1.3989 1.0845 1.4085 1.0883 1.3958 1.0923 1.3978 1.0892 1.3971 1.0895 1.3955 1.0891 1.098 1.0937 1.0936 1.098 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 25 6 6 7 6 6 8 4 4 4 5 5 9 4 4 4 8 8 32 5 5 5 7 7 34 6 6 6 10 10 36 9 9 9 13 13 38 4 4 14 5 5 15 10 10 22 11 11 18 12 12 19 11 11 20 12 12 21 14 14 24 15 15 25 16 16 24 17 17 25 13 13 26 13 13 27 2 2 18 3 3 19 22 22 28 23 23 28 1 1 26 2 2 2 52 52 53 3 3 3 55 55 56 2 3 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 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 29 29 29 30 30 30 30 30 30 29 30 7 11 11 8 12 12 5 9 31 9 31 31 8 32 33 32 33 33 7 34 35 34 35 35 10 36 37 36 37 37 13 38 39 38 39 39 14 16 16 15 17 17 22 23 23 18 40 40 19 41 41 20 42 42 21 43 43 24 44 44 25 45 45 24 46 46 25 47 47 26 48 48 27 49 49 18 20 20 19 21 21 28 50 50 28 51 51 26 27 27 52 53 54 53 54 54 55 56 57 56 57 57 117.8626 117.6377 106.8428 113.0198 112.3424 108.4278 116.7596 117.8831 106.2379 109.6574 110.8872 115.8653 106.1513 107.9966 107.3518 111.9663 106.9263 112.0478 111.4703 107.0051 106.1485 113.8117 106.7301 111.3543 111.7145 107.0667 114.9915 108.771 108.102 109.7411 109.0261 105.802 110.707 109.385 110.3661 111.1776 109.7345 105.3441 123.5069 116.0929 120.3999 117.1724 123.3989 119.2958 119.7353 120.5503 119.7138 120.0878 119.6783 120.2334 120.6921 119.9282 119.375 120.232 119.7563 120.0117 120.6183 120.0556 119.3256 118.77 121.7995 119.4305 118.8892 119.6564 121.4531 118.6135 119.7297 121.6568 119.0229 121.5106 119.4664 120.4437 119.8371 119.7189 120.43 120.0097 119.5602 112.4477 125.6556 121.8967 125.8343 112.6901 121.4752 118.6483 120.6978 120.6539 118.6633 120.6766 120.66 118.9329 118.9667 122.1003 101.7518 110.3678 110.3553 110.9682 110.977 111.9773 101.7506 110.4007 110.419 110.9335 110.9226 111.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 24 24 24 30 30 25 25 25 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 4 4 4 5 5 5 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 36 36 36 37 37 37 9 9 38 38 39 39 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 10 10 23 23 10 10 22 22 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 13 13 48 48 13 13 49 49 22 22 50 50 23 23 51 51 2 2 2 2 2 3 3 3 3 3 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 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 29 29 29 25 25 30 30 30 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 18 20 52 53 54 19 21 55 56 57 5 9 31 5 9 31 8 32 33 8 32 33 14 16 14 16 4 9 31 4 9 31 7 34 35 7 34 35 15 17 15 17 10 36 37 10 36 37 10 36 37 5 34 35 5 34 35 5 34 35 13 38 39 13 38 39 13 38 39 22 23 22 23 22 23 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 26 48 26 48 27 49 27 49 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 2 20 2 20 3 21 3 21 2 18 2 18 3 19 3 19 28 50 28 50 28 51 28 51 1 27 1 27 1 26 1 26 179.7243 -0.3044 -179.835 -61.9874 62.3127 1.5002 -178.7106 179.501 -62.6778 61.6843 -22.9572 102.9546 -137.8708 101.1103 -132.9779 -13.8034 18.8191 142.1923 -100.9114 -105.6637 17.7095 134.6058 -54.2166 125.6004 66.7803 -113.4027 18.5603 -103.4844 136.6561 154.6219 32.5772 -87.2823 -6.9293 115.9002 -126.2199 -142.426 -19.5965 98.2833 60.1522 -124.0753 -167.9872 7.7854 -60.2232 176.2712 61.8347 59.987 -63.5185 -177.9551 178.8388 55.3332 -59.1033 -7.3111 -131.6792 108.6583 -130.6342 104.9977 -14.6648 109.4749 -14.8932 -134.5557 -164.0446 73.1066 -42.3509 -41.056 -163.9048 80.6377 74.3979 -48.451 -163.9085 83.1032 -96.5961 -155.0948 25.2058 -38.9611 141.3396 179.7638 0.004 -0.0457 -179.8054 -179.8569 0.1071 -0.0338 179.9302 176.8311 -2.3835 0.8777 -178.3369 -176.1689 3.5687 -0.4815 179.2561 -179.9573 -0.1262 -0.2554 179.5757 179.942 0.0607 0.2426 -179.6388 0.0942 -179.8872 179.8526 -0.1288 -0.5409 179.8592 178.678 -0.9219 0.0609 -179.9978 -179.903 0.0383 -0.2346 179.6906 -179.9741 -0.0489 179.9054 -0.0672 -0.1128 179.9147 179.5765 -0.1955 -0.8311 179.3969 -179.9794 -0.0107 0.0804 -179.9509 -179.217 0.5827 0.8563 -179.3441 0.1092 -179.8644 -179.7222 0.3043 -0.0843 179.9316 179.7976 -0.1865 -179.9767 0.0522 -0.0031 -179.9742 179.9642 -0.0647 -0.0517 179.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 342 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 57 57 57 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= 28441 NPrTT= 143555 LenC2= 22395 LenP2D= 67438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.81D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00202 0.00280 0.00317 0.00547 0.00658 0.00770 0.01058 0.01076 0.01289 0.01493 0.01539 0.01802 0.01922 0.01947 0.01974 0.01996 0.02014 0.02034 0.02041 0.02048 0.02066 0.02068 0.02077 0.02082 0.02085 0.02085 0.02101 0.02111 0.02122 0.02124 0.02130 0.02135 0.02137 0.02140 0.02141 0.02150 0.02221 0.02312 0.02406 0.03518 0.03627 0.04078 0.04275 0.04491 0.04804 0.05517 0.05639 0.05889 0.06252 0.06974 0.07983 0.08155 0.08410 0.08671 0.09246 0.09900 0.09933 0.10573 0.10576 0.10715 0.12179 0.12781 0.14182 0.15501 0.15899 0.15968 0.15986 0.15991 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16018 0.16042 0.16045 0.16065 0.16098 0.16240 0.16666 0.20062 0.20581 0.21619 0.21977 0.22009 0.22045 0.22196 0.22973 0.23009 0.23087 0.23289 0.23522 0.23888 0.24087 0.24364 0.24868 0.25008 0.25025 0.25246 0.25472 0.26532 0.27400 0.28092 0.28821 0.29003 0.29680 0.30744 0.30938 0.31252 0.31870 0.32115 0.32514 0.32579 0.32641 0.32681 0.32706 0.32784 0.32995 0.33360 0.33903 0.33933 0.34204 0.34277 0.34394 0.34397 0.34400 0.34525 0.34631 0.34781 0.34856 0.34891 0.34908 0.34955 0.35031 0.35099 0.35191 0.35395 0.35575 0.37639 0.38266 0.38676 0.39390 0.40925 0.41523 0.41588 0.41742 0.42186 0.42959 0.43353 0.43945 0.44327 0.44886 0.45121 0.45257 0.45607 0.45737 0.46259 0.46544 0.46779 0.47344 0.48772 0.49444 0.54255 RFO step: Lambda=-9.67095226D-08. 1 2 0.00136635 0.00000068 0.00000158 0.00000155 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 R57 R58 R59 R60 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 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 3.45477 2.66579 2.76159 2.66550 2.76186 2.79211 2.77334 2.65125 2.79216 2.78778 2.65797 2.94785 2.10677 2.91942 2.08966 2.10282 2.09266 2.09944 2.93033 2.09059 2.09147 2.87301 2.09100 2.09089 2.70378 2.69121 2.69243 2.70288 2.68141 2.68167 2.65221 2.06799 2.66949 2.06699 2.67105 2.06833 2.65362 2.06752 2.67710 2.06839 2.67293 2.06815 2.67195 2.06825 2.67481 2.06836 2.67078 2.07249 2.67055 2.07257 2.66022 2.06729 2.66034 2.06719 2.07908 2.09473 2.09474 2.07908 2.09479 2.09467 2.04119 2.04171 1.95264 2.16145 2.14747 1.96560 2.13944 2.11700 1.78776 1.98444 1.91439 1.96500 1.92132 1.88932 1.80571 1.93370 1.96210 1.93954 1.94348 1.88005 1.81719 1.94960 1.93413 1.94150 1.94055 1.88164 1.97888 1.89638 1.90290 1.90631 1.90977 1.86623 1.95378 1.89729 1.88965 1.91763 1.92292 1.88081 2.12009 2.11119 2.05157 2.13594 2.09768 2.04956 2.10930 2.10944 2.06402 2.11282 2.10051 2.06960 2.11851 2.10415 2.06051 2.11897 2.09746 2.06675 2.11530 2.09880 2.06908 2.10630 2.10693 2.06994 2.09804 2.07105 2.11410 2.09591 2.07287 2.11439 2.10536 2.10742 2.07040 2.11818 2.08671 2.07830 2.11808 2.08665 2.07845 2.01726 2.18518 2.08074 2.18480 2.01879 2.07959 2.07010 2.11075 2.10233 2.07021 2.11074 2.10223 2.07888 2.07851 2.12579 1.83782 1.94587 1.94547 1.91245 1.91276 1.90820 1.83784 1.94582 1.94566 1.91237 1.91273 1.90816 -3.13671 0.00613 3.13596 -1.07462 1.06320 0.00605 -3.13671 3.14047 -1.07022 1.06764 -0.30474 1.82028 -2.34491 3.05340 -1.10476 1.01323 0.42428 2.50409 -1.67446 -2.93185 -0.85203 1.25260 -0.32702 2.84344 3.05472 -0.05800 0.05278 -2.08547 2.08797 -2.72379 1.42114 -0.68860 0.19413 2.29102 -1.89369 2.97600 -1.21030 0.88818 -0.12639 3.01888 -2.87211 0.27316 -0.95315 -3.07615 1.17897 1.07016 -1.05284 -3.08090 -3.08507 1.07512 -0.95294 -0.35891 -2.46126 1.72455 -2.43470 1.74614 -0.35124 1.75247 -0.34988 -2.44726 -3.08019 1.08145 -0.95719 -0.96275 -3.08430 1.16024 1.07470 -1.04685 -3.08549 1.57964 -1.52980 -2.59374 0.58000 -0.52411 2.64963 -3.10653 0.01055 0.00714 3.12422 3.10113 -0.04374 -0.01270 3.12562 -3.13474 0.01299 0.00327 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0.00003 0.00006 0.00001 -0.00006 -0.00012 0.00001 0.00015 0.00000 -0.00008 0.00004 -0.00010 -0.00006 -0.00012 0.00019 0.00007 -0.00007 -0.00001 -0.00003 0.00002 0.00008 0.00001 -0.00004 -0.00003 -0.00016 0.00007 0.00010 -0.00004 0.00005 -0.00001 -0.00001 -0.00007 0.00008 -0.00001 -0.00016 0.00017 0.00000 0.00008 -0.00007 -0.00009 -0.00003 0.00012 0.00002 -0.00006 0.00004 -0.00006 0.00016 -0.00010 0.00002 -0.00003 0.00001 0.00000 0.00014 -0.00014 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00002 -0.00007 0.00003 0.00004 -0.00010 -0.00003 0.00013 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00007 0.00001 0.00004 -0.00005 -0.00006 -0.00001 0.00026 0.00030 0.00004 0.00000 0.00005 0.00031 0.00007 -0.00026 -0.00028 -0.00025 0.00031 0.00029 0.00062 -0.00052 -0.00054 -0.00021 -0.00039 -0.00032 -0.00040 0.00045 0.00053 0.00044 0.00047 0.00035 -0.00048 -0.00059 -0.00010 -0.00006 -0.00010 0.00098 0.00101 0.00097 -0.00016 -0.00018 -0.00021 -0.00123 -0.00124 -0.00128 -0.00119 -0.00066 -0.00004 0.00049 0.00018 0.00022 0.00019 0.00018 0.00021 0.00019 -0.00008 -0.00004 -0.00006 0.00033 0.00019 0.00035 0.00023 0.00010 0.00026 0.00042 0.00028 0.00044 0.00016 0.00015 0.00013 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00153 -0.00157 -0.00152 -0.00156 -0.00157 -0.00161 -0.00019 -0.00021 -0.00008 -0.00010 0.00019 0.00016 0.00008 0.00005 0.00012 -0.00022 -0.00039 -0.00074 -0.00014 0.00018 0.00037 0.00069 0.00001 0.00003 0.00005 0.00007 0.00004 -0.00003 0.00000 -0.00007 0.00001 -0.00004 0.00003 -0.00003 0.00008 -0.00007 0.00042 0.00027 -0.00001 0.00011 0.00002 0.00014 -0.00004 0.00001 -0.00035 -0.00031 0.00010 0.00006 0.00015 0.00011 0.00001 0.00026 0.00017 0.00042 -0.00011 -0.00006 -0.00024 -0.00019 -0.00006 -0.00029 -0.00010 -0.00033 -0.00007 -0.00002 -0.00009 -0.00004 -0.00003 0.00000 0.00004 0.00006 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 3.45520 2.66575 2.76160 2.66549 2.76184 2.79202 2.77324 2.65142 2.79240 2.78788 2.65816 2.94776 2.10673 2.91950 2.08970 2.10288 2.09267 2.09944 2.93034 2.09060 2.09148 2.87311 2.09100 2.09089 2.70377 2.69124 2.69235 2.70296 2.68137 2.68169 2.65219 2.06799 2.66960 2.06699 2.67111 2.06830 2.65359 2.06751 2.67718 2.06838 2.67286 2.06815 2.67193 2.06826 2.67490 2.06835 2.67084 2.07248 2.67062 2.07256 2.66021 2.06728 2.66031 2.06718 2.07909 2.09473 2.09474 2.07909 2.09481 2.09467 2.04131 2.04182 1.95276 2.16157 2.14740 1.96554 2.13926 2.11687 1.78778 1.98440 1.91449 1.96499 1.92101 1.88953 1.80580 1.93374 1.96216 1.93954 1.94341 1.87994 1.81720 1.94975 1.93413 1.94141 1.94059 1.88154 1.97882 1.89626 1.90309 1.90637 1.90970 1.86622 1.95375 1.89731 1.88972 1.91763 1.92288 1.88079 2.11992 2.11125 2.05167 2.13590 2.09773 2.04955 2.10929 2.10937 2.06410 2.11281 2.10035 2.06977 2.11850 2.10423 2.06044 2.11888 2.09744 2.06687 2.11532 2.09875 2.06912 2.10624 2.10709 2.06984 2.09806 2.07102 2.11411 2.09591 2.07300 2.11425 2.10535 2.10743 2.07041 2.11815 2.08674 2.07830 2.11804 2.08664 2.07850 2.01722 2.18515 2.08081 2.18482 2.01878 2.07958 2.07003 2.11079 2.10236 2.07014 2.11077 2.10227 2.07878 2.07848 2.12592 1.83784 1.94588 1.94549 1.91240 1.91272 1.90823 1.83790 1.94583 1.94570 1.91232 1.91267 1.90815 -3.13645 0.00643 3.13600 -1.07462 1.06326 0.00635 -3.13664 3.14021 -1.07051 1.06738 -0.30443 1.82058 -2.34429 3.05289 -1.10530 1.01302 0.42388 2.50377 -1.67486 -2.93139 -0.85150 1.25305 -0.32656 2.84379 3.05425 -0.05859 0.05268 -2.08553 2.08787 -2.72282 1.42215 -0.68763 0.19396 2.29084 -1.89390 2.97477 -1.21154 0.88691 -0.12758 3.01822 -2.87215 0.27365 -0.95297 -3.07593 1.17917 1.07033 -1.05263 -3.08071 -3.08514 1.07508 -0.95301 -0.35858 -2.46107 1.72490 -2.43447 1.74623 -0.35098 1.75289 -0.34960 -2.44681 -3.08003 1.08161 -0.95706 -0.96274 -3.08428 1.16024 1.07470 -1.04685 -3.08551 1.57811 -1.53137 -2.59527 0.57844 -0.52569 2.64802 -3.10673 0.01034 0.00706 3.12412 3.10132 -0.04358 -0.01261 3.12567 -3.13461 0.01277 0.00288 -3.13293 3.13390 -0.00500 -0.00368 3.14060 -3.11103 0.03444 -0.00073 -3.13845 3.11029 -0.03526 0.00000 3.13763 0.00023 3.13528 -3.11726 0.01780 0.00041 -3.14009 3.13635 -0.00415 0.01090 -3.13743 -3.12745 0.00741 0.00121 -3.14133 3.14016 -0.00239 3.14054 -0.00226 0.00534 -3.13745 3.13718 -0.00297 -0.00553 3.13751 3.13705 -0.00321 0.00235 -3.13791 -3.13811 0.00217 0.00441 -3.13849 0.00116 -3.13606 3.13890 0.00167 0.00027 3.13812 -3.13738 0.00047 -3.13774 -0.00088 -0.00050 3.13636 3.13704 0.00018 -0.00083 -3.13769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.006862 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.610122e-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 R57 R58 R59 R60 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 26 27 27 29 29 29 30 30 30 28 24 29 25 30 6 7 11 6 8 12 9 31 8 32 33 34 35 10 36 37 13 38 39 14 16 15 17 22 23 18 40 19 41 20 42 21 43 24 44 25 45 24 46 25 47 26 48 27 49 28 50 28 51 52 53 54 55 56 57 1.8282 1.4107 1.4614 1.4105 1.4615 1.4775 1.4676 1.403 1.4775 1.4752 1.4065 1.5599 1.1149 1.5449 1.1058 1.1128 1.1074 1.111 1.5507 1.1063 1.1068 1.5203 1.1065 1.1065 1.4308 1.4241 1.4248 1.4303 1.4189 1.4191 1.4035 1.0943 1.4126 1.0938 1.4135 1.0945 1.4042 1.0941 1.4167 1.0945 1.4145 1.0944 1.4139 1.0945 1.4155 1.0945 1.4133 1.0967 1.4132 1.0968 1.4077 1.094 1.4078 1.0939 1.1002 1.1085 1.1085 1.1002 1.1085 1.1084 -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 = 0.0|-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|-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 24 25 6 6 7 6 6 8 4 4 4 5 5 9 4 4 4 8 8 32 5 5 5 7 7 34 6 6 6 10 10 36 9 9 9 13 13 38 4 4 14 5 5 15 10 10 22 11 11 18 12 12 19 11 11 20 12 12 21 14 14 24 15 15 25 16 16 24 17 17 25 13 13 26 13 13 27 2 2 18 3 3 19 22 22 28 23 23 28 1 1 26 2 2 2 52 52 53 3 3 3 55 55 56 2 3 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 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 29 29 29 30 30 30 30 30 30 29 30 7 11 11 8 12 12 5 9 31 9 31 31 8 32 33 32 33 33 7 34 35 34 35 35 10 36 37 36 37 37 13 38 39 38 39 39 14 16 16 15 17 17 22 23 23 18 40 40 19 41 41 20 42 42 21 43 43 24 44 44 25 45 45 24 46 46 25 47 47 26 48 48 27 49 49 18 20 20 19 21 21 28 50 50 28 51 51 26 27 27 52 53 54 53 54 54 55 56 57 56 57 57 116.9515 116.9814 111.878 123.842 123.0409 112.6206 122.5808 121.2952 102.4313 113.7001 109.6862 112.5863 110.0835 108.25 103.4595 110.7931 112.42 111.1273 111.3531 107.7192 104.1175 111.7041 110.8175 111.2395 111.1852 107.8102 113.3814 108.6548 109.0282 109.2235 109.4215 106.9273 111.9435 108.7067 108.2687 109.8719 110.1751 107.7627 121.472 120.962 117.5463 122.3804 120.1881 117.4312 120.8537 120.8621 118.2594 121.0557 120.3503 118.5796 121.3815 120.5591 118.0586 121.4081 120.1759 118.4158 121.1976 120.2526 118.5496 120.6819 120.7183 118.5989 120.2088 118.6624 121.1287 120.0866 118.7665 121.1457 120.6284 120.7465 118.6251 121.3625 119.5596 119.0775 121.3571 119.5564 119.0861 115.5807 125.2014 119.2178 125.1797 115.6684 119.1519 118.6079 120.9369 120.4547 118.6141 120.9364 120.4491 119.1109 119.0897 121.7989 105.2992 111.4903 111.4674 109.5751 109.593 109.3321 105.3002 111.4871 111.478 109.5707 109.5914 109.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 24 24 24 30 30 25 25 25 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 4 4 4 5 5 5 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 36 36 36 37 37 37 9 9 38 38 39 39 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 10 10 23 23 10 10 22 22 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 13 13 48 48 13 13 49 49 22 22 50 50 23 23 51 2 2 2 2 2 3 3 3 3 3 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 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 24 24 29 29 29 25 25 30 30 30 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 18 20 52 53 54 19 21 55 56 57 5 9 31 5 9 31 8 32 33 8 32 33 14 16 14 16 4 9 31 4 9 31 7 34 35 7 34 35 15 17 15 17 10 36 37 10 36 37 10 36 37 5 34 35 5 34 35 5 34 35 13 38 39 13 38 39 13 38 39 22 23 22 23 22 23 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 26 48 26 48 27 49 27 49 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 2 20 2 20 3 21 3 21 2 18 2 18 3 19 3 19 28 50 28 50 28 51 28 51 1 27 1 27 1 26 1 -179.7203 0.351 179.6774 -61.5714 60.9169 0.3464 -179.72 179.9358 -61.3193 61.171 -17.4603 104.2945 -134.3536 174.9472 -63.2981 58.0539 24.3092 143.4738 -95.9395 -167.9824 -48.8178 71.7689 -18.7371 162.9169 175.0228 -3.3233 3.0238 -119.4889 119.632 -156.0619 81.4254 -39.4537 11.1225 131.2655 -108.5005 170.5122 -69.3448 50.8891 -7.2418 172.9691 -164.5599 15.651 -54.6117 -176.2505 67.5501 61.3155 -60.3234 -176.5228 -176.7613 61.5998 -54.5996 -20.5639 -141.0197 98.8096 -139.4981 100.0462 -20.1246 100.4091 -20.0466 -140.2174 -176.4817 61.9627 -54.843 -55.1616 -176.7172 66.4771 61.5756 -59.98 -176.7857 90.5066 -87.6513 -148.6106 33.2315 -30.0295 151.8126 -177.9913 0.6043 0.4091 179.0047 177.6814 -2.5061 -0.7276 179.0849 -179.6072 0.7441 0.1874 -179.4613 179.567 -0.297 -0.2323 179.9038 -178.2494 1.9715 -0.0447 -179.8237 178.2046 -2.0184 -0.0001 179.7769 0.0122 179.641 -178.6077 1.0211 0.0186 -179.9103 179.6758 -0.253 0.625 -179.7678 -179.1907 0.4165 0.0716 -179.9852 179.9377 -0.119 179.9338 -0.1329 0.2973 -179.7694 179.7465 -0.185 -0.3265 179.742 179.7458 -0.1805 0.1481 -179.7782 -179.7971 0.1408 0.2585 -179.8036 0.0706 -179.682 179.8506 0.0981 0.0172 179.8014 -179.7608 0.0234 -179.7806 -0.0528 -0.0268 179.7009 179.7376 0.0098 -0.0477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 395.7326999999997 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-0.00767 0.01816 0.00350 -0.00055 -0.01118 -0.00616 0.00204 0.00325 -0.00209 -0.00204 -0.01410 -0.01356 0.00150 -0.00892 0.00049 0.00103 -0.00193 -0.00551 0.05211 -0.00085 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.8623 -1.9925 -0.6198 3.5422 -156.5469 -202.8745 -175.3482 13.4271 3.9777 4.8338 21.7097 -24.6180 2.9084 13.4271 3.9777 4.8338 313.7355 -159.2620 71.6216 120.1784 -110.2719 -92.9956 23.5811 -57.0755 26.4494 -17.2725 -11866.4413 -10040.0598 -1272.0481 2473.2614 -88.8946 3311.2612 205.7746 -45.1523 163.6899 -4223.1147 -2438.9781 -1863.5590 309.3738 -57.7257 974.5849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.7326999999997 AuxInfo=1/0/N:29,30,22,23,10,26,27,14,16,15,17,18,20,19,21,9,7,8,13,28,11,12,24,25,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(21,22)(23,24)(27,28)(29,30)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s6;s9;s4;s5;s10;s11;s12;s11;s12;s14;s15;s16;s17;s13;s13;s2s18s20;s3s19s21;s22;s23;s1s26s27;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1094789 0.0845930 0.0526669 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= 329 330 332 332 332 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 28441 NPrTT= 143555 LenC2= 22087 LenP2D= 65856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.62D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 328 328 328 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1686.63021171887 -1686.77719406129 -0.146982342419 -1687.03407014611 -0.256876084820 -1687.03919919990 -0.005129053795 -1687.07429831204 -0.035099112135 -1687.07529689561 -0.000998583570 -1687.07537141871 -0.000074523096 -1687.07542133034 -0.000049911630 -1687.07543478891 -0.000013458574 -1687.07545372501 -0.000018936100 -1687.07544953563 0.000004189384 -1687.07545464468 -0.000005109056 -1687.07545476952 -0.000000124834 -1687.07545477107 -0.000000001557 -1687.07545477124 -0.000000000170 -1687.07545477127 -0.000000000027 -1687.07545477 16 1.680750455622e+03 -9.769714172990e+03 3.491866344075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 939524096 MDV= 939256003 LenX= 939256003 LenY= 939124518 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. 1.12610377e+00 -7.83918037e-01 -2.43838972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026286566 0.035714307 -0.013330150 0.005141321 -0.010075591 -0.003238950 -0.010956177 0.001299138 0.002774034 -0.006056922 -0.019664271 -0.004969135 -0.002614260 0.019391037 0.015858669 0.007177602 -0.000832710 -0.011773409 0.000798544 0.014006751 0.006267311 -0.002697521 -0.014313000 -0.001078927 -0.002166217 -0.005414968 -0.009531025 0.004507356 -0.002238063 0.011633792 -0.003056473 0.016514912 0.001278438 0.016817504 -0.011971152 -0.002462045 0.006570146 -0.005689154 0.008004726 -0.010685537 -0.000268820 0.003396055 0.002869614 0.000031690 -0.000889103 -0.000197227 0.002702140 0.000894804 0.005295366 -0.000512176 0.007893996 0.000831623 0.000972954 -0.000095797 -0.002000251 0.000344321 -0.006101084 0.006320237 0.001753781 -0.001116556 0.000897621 -0.000344366 -0.001209078 -0.002336137 -0.006032816 0.000357562 0.003835267 0.000434948 0.000029851 -0.006305329 -0.011935447 0.000256541 -0.005907812 0.004093317 0.012056399 -0.006227887 -0.002914232 -0.000637662 0.005318484 0.005104551 -0.001387372 0.012236480 -0.016757718 0.006275142 -0.000820330 -0.013608362 -0.001766154 -0.009760700 0.003194759 0.009695463 0.005254975 0.007915502 0.008871222 -0.000214636 0.000970641 -0.004742183 -0.002737231 -0.004021315 0.001923910 0.004600862 0.000889397 -0.002083722 0.000392812 0.002838323 0.003036162 0.000332217 0.000557848 0.002211682 -0.000087046 -0.002801664 0.001218803 -0.000984261 0.000222801 -0.003042241 -0.001155421 0.000097772 -0.003546984 -0.002849469 -0.000456634 0.000172029 0.003226778 -0.001387401 -0.001569607 -0.002494961 0.001775071 0.000704337 -0.002541866 -0.000165702 0.001265323 0.001347850 -0.003794536 -0.000933618 -0.002062763 -0.000919018 -0.005384603 0.006126146 0.002213903 -0.001580136 -0.003327675 0.000727900 0.001347124 -0.001013499 -0.002141928 0.001131272 0.004568964 0.000219993 0.001235715 -0.003295769 0.000544255 -0.000452352 0.000428169 0.003594786 -0.000849319 0.007454802 0.003222466 -0.001808643 0.003314705 0.006714278 -0.005631914 0.006449416 0.005267267 0.004443210 -0.003170185 -0.001401439 -0.007699581 0.001520409 0.003424530 -0.008960210 0.000374858 -0.007092856 -0.006362015 0.035714307 0.006843143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1687.11393902982 -1687.11411784864 -0.000178818818 -1687.11411977417 -0.000001925536 -1687.11437408490 -0.000254310727 -1687.11438814569 -0.000014060792 -1687.11438245073 0.000005694963 -1687.11438979310 -0.000007342374 -1687.11438997525 -0.000000182145 -1687.11438997552 -0.000000000275 -1687.11438997573 -0.000000000206 -1687.11438997572 0.000000000005 -1687.11438998 11 1.679612942419e+03 -9.612077448333e+03 3.413217741447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 939524096 MDV= 939256003 LenX= 939256003 LenY= 939124518 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697479 -18.783992 -18.782979 -14.020721 -14.020688 -9.980138 -9.963531 -9.952170 -9.951189 -9.946646 -9.946434 -9.945606 -9.945573 -9.944598 -9.943232 -9.921200 -9.918278 -9.918183 -9.913694 -9.913522 -9.904746 -9.903793 -9.903337 -9.902680 -9.902337 -9.901861 -9.901547 -9.901146 -9.900731 -9.899492 -9.176511 -7.002200 -6.988568 -6.988271 -0.958566 -0.957552 -0.910927 -0.841491 -0.805782 -0.772951 -0.763091 -0.758672 -0.729696 -0.706073 -0.690355 -0.686493 -0.678399 -0.676169 -0.667561 -0.650792 -0.634113 -0.623673 -0.593570 -0.586090 -0.563449 -0.560897 -0.550165 -0.545425 -0.528173 -0.519361 -0.509294 -0.496055 -0.476877 -0.467130 -0.463712 -0.450329 -0.447293 -0.431506 -0.429187 -0.426103 -0.414590 -0.407943 -0.406983 -0.405940 -0.405287 -0.397999 -0.393871 -0.390243 -0.386499 -0.381994 -0.373409 -0.370889 -0.369027 -0.365043 -0.361987 -0.360173 -0.354203 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74381 1.22406 0.97420 1.01016 1.08483 0.92478 1.79696 1.79144 1.80074 0.22742 0.22781 0.22776 0.85399 0.78433 0.89498 0.82007 0.70526 0.93405 1.13228 0.85938 0.94346 0.89204 1.00048 1.17270 1.27766 0.15861 0.37860 0.44506 1.13228 0.85939 0.94290 0.89341 1.04223 1.30630 1.10195 0.24250 0.47248 0.26964 1.15945 0.83064 0.82747 0.85972 0.93301 1.18808 0.87843 0.11137 0.36602 0.06502 1.15937 0.83074 0.82371 0.81345 0.92844 1.16211 0.92962 0.07393 0.38706 0.10044 1.17451 0.81387 0.73893 0.62373 0.77018 0.87892 0.87490 0.05423 0.11257 0.13408 1.17435 0.81412 0.73250 0.65690 0.89207 0.93456 0.80177 0.13311 0.21698 0.11617 1.17433 0.81417 0.73276 0.62556 0.88924 0.94014 0.80338 0.09978 0.23972 0.09928 1.17430 0.81402 0.72635 0.63378 0.92669 0.85465 0.88044 0.18405 0.06541 0.14695 1.17421 0.81408 0.71810 0.71592 0.91622 0.89030 0.88815 0.19259 0.09770 0.15031 1.17437 0.81394 0.75840 0.36204 0.86634 0.89092 0.82205 -0.10232 -0.13103 0.19678 1.17435 0.81400 0.76123 0.33030 0.83635 0.81863 0.93340 -0.11709 0.17176 -0.17724 1.17437 0.81387 0.75566 0.39018 0.91517 0.90739 0.77268 -0.26273 -0.17259 0.16400 1.17435 0.81399 0.75214 0.52101 0.93623 0.91788 0.78111 0.11089 0.03661 0.22040 1.17432 0.81399 0.74705 0.54873 0.92766 0.78926 0.92170 0.09458 0.23609 0.12218 1.17439 0.81394 0.75281 0.55561 0.90481 0.94303 0.76974 0.05937 0.22252 0.21245 1.17430 0.81405 0.74738 0.51928 0.92313 0.79128 0.93202 0.03659 0.25711 0.14379 1.17432 0.81405 0.74791 0.55696 0.89812 0.94504 0.79916 0.03885 0.18242 0.22424 1.17427 0.81408 0.74455 0.52662 0.91979 0.81162 0.92738 0.02960 0.27624 0.14801 1.17427 0.81412 0.74588 0.50928 0.93425 0.90383 0.82267 0.15080 0.03170 0.26708 1.17431 0.81404 0.74642 0.56620 0.93770 0.79282 0.91211 0.11723 0.24271 0.11125 1.17436 0.81393 0.75251 0.55286 0.92078 0.93399 0.77456 0.03234 0.19474 0.22764 1.17436 0.81400 0.75204 0.54528 0.93821 0.91015 0.78092 0.23186 0.06473 0.23572 1.17444 0.81400 0.77888 0.29869 0.84394 0.89679 0.80845 -0.07107 -0.04163 0.17240 1.17440 0.81402 0.77509 0.29808 0.77074 0.83475 0.95281 -0.02999 0.18864 -0.10472 1.17435 0.81403 0.75155 0.51082 0.94820 0.89813 0.78631 0.18511 -0.05322 0.21312 1.17435 0.81405 0.75176 0.50459 0.90325 0.93950 0.79008 -0.05373 0.17737 0.21856 1.17438 0.81398 0.75339 0.61321 0.90690 0.85166 0.83921 -0.00633 -0.01531 0.22782 1.17432 0.81428 0.75145 0.67978 0.73950 0.95574 0.95755 0.08468 0.20390 0.17964 1.17432 0.81428 0.75121 0.67948 0.92897 0.96523 0.75899 0.20332 0.18199 0.08322 0.51220 0.24639 0.51261 0.24279 0.51667 0.25571 0.51740 0.27562 0.51470 0.25051 0.51283 0.24818 0.51066 0.26827 0.51197 0.26194 0.51503 0.27155 0.51534 0.22013 0.51864 0.23800 0.51499 0.22456 0.51915 0.26235 0.51423 0.23010 0.51912 0.23548 0.51961 0.23359 0.51412 0.22944 0.51491 0.21867 0.51911 0.23627 0.51477 0.23155 0.51528 0.23386 0.51424 0.24166 0.51705 0.26025 0.51712 0.26062 0.51438 0.24214 0.51744 0.26142 0.51729 0.26147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl 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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.026652 -0.260279 -0.263066 -0.219217 -0.208870 -0.175934 -0.472531 -0.418353 -0.406634 -0.557574 0.348513 0.454317 0.541978 -0.264610 -0.375560 -0.408690 -0.338931 -0.381062 -0.372161 -0.353893 -0.414797 -0.377702 -0.447272 0.325118 0.326176 -0.228399 -0.219786 -0.158893 -0.540847 -0.541008 0.241408 0.244593 0.227620 0.206977 0.234791 0.238988 0.221074 0.226090 0.213416 0.264534 0.243362 0.260452 0.218501 0.255671 0.245401 0.246806 0.256444 0.266424 0.244613 0.253680 0.250853 0.244101 0.222698 0.222259 0.243482 0.221139 0.221246 0.00000 -9.98014 -9.96353 -9.95217 -9.95119 -9.94665 -9.94643 -9.94561 -9.94557 -9.94460 -9.94323 -9.92120 -9.91828 -9.91818 -9.91369 -9.91352 -9.90475 -9.90379 -9.90334 -9.90268 -9.90234 -9.90186 -9.90155 -9.90115 -9.90073 -9.89949 -9.17651 -7.00220 -6.98857 -6.98827 -0.95857 -0.95755 -0.91093 -0.84149 -0.80578 -0.77295 -0.76309 -0.75867 -0.72970 -0.70607 -0.69036 -0.68649 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0.22120 0.22656 0.23269 0.23502 0.23595 0.24746 0.24954 0.25891 0.27072 0.27528 0.28023 0.28327 0.28787 0.29339 0.29490 0.29776 0.29840 0.30055 0.30184 0.30266 0.30858 0.31184 0.31400 0.32354 0.32847 0.33191 0.33239 0.33700 0.34378 0.34844 0.35005 0.35082 0.35372 0.36179 0.36245 0.36548 0.36846 0.37541 0.37848 0.38115 0.38963 0.39230 0.39369 0.39783 0.39977 0.40253 0.40476 0.40681 0.41478 0.41629 0.41943 0.42152 0.42901 0.43189 0.43261 0.43757 0.43802 0.44027 0.44711 0.45414 0.45637 0.46062 0.47392 0.48055 0.48877 0.49857 0.50024 0.50645 0.50974 0.51273 0.52024 0.52277 0.54270 0.55350 0.57472 0.57813 0.59116 0.59331 0.61501 0.61605 0.62376 0.62405 0.62961 0.63506 0.63867 0.64899 0.65917 0.66354 0.66812 0.67177 0.69751 0.70775 0.72456 0.72837 0.73971 0.74689 0.75068 0.76808 0.77534 0.79058 0.79168 0.79365 0.79868 0.80854 0.85541 0.86360 0.86726 0.87549 0.88140 0.89233 0.89949 0.91326 0.92059 0.92581 0.93326 0.94342 0.94913 0.96954 0.97398 0.97991 0.98836 0.99888 1.02448 1.02561 1.03424 1.03870 1.04420 1.04591 1.04667 1.05037 1.05186 1.05660 1.06009 1.07218 1.08563 1.09009 1.11471 1.13031 1.13811 1.14625 1.16129 1.16676 1.17110 1.20228 1.20583 1.21054 1.22203 1.22787 1.24507 1.24968 1.28880 1.31305 1.32333 1.34523 1.35404 1.37363 1.38329 1.39500 1.43409 1.48469 1.49508 1.50668 1.60583 1.62757 1.80002 1.80464 5.88023 5.91064 5.91566 8.80829 22.28133 22.30660 22.31194 22.49827 22.51254 22.51755 22.51851 22.55599 22.55796 22.56562 22.57411 22.57967 22.58297 22.62077 22.62922 22.63638 22.63952 22.67374 22.68937 22.69757 22.72980 22.73070 22.77451 22.78782 22.79076 31.57245 31.60324 41.56687 41.56805 217.70912 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74383 1.22403 0.97452 1.01051 1.08652 0.92841 1.80283 1.78541 1.79937 0.22738 0.22878 0.22807 0.92348 0.70128 0.87493 0.96682 0.64106 0.92080 1.13233 0.85937 0.94477 0.90256 0.94958 1.32049 1.15846 0.14439 0.48372 0.37424 1.13233 0.85937 0.94474 0.90237 1.04411 1.30294 1.08162 0.26457 0.47204 0.26619 1.15906 0.83113 0.80184 0.75262 0.93938 1.24047 0.92438 0.10922 0.43463 0.05501 1.15909 0.83111 0.80452 0.75152 0.95104 1.21553 0.92951 0.12380 0.41201 0.06640 1.17442 0.81406 0.73725 0.60378 0.75240 0.92772 0.87097 0.02402 0.10666 0.02821 1.17429 0.81419 0.72945 0.66114 0.90020 0.95471 0.78898 0.12326 0.21498 0.07493 1.17431 0.81421 0.73163 0.64854 0.85788 0.94736 0.83308 0.08927 0.21563 0.10350 1.17431 0.81406 0.72564 0.64002 0.93167 0.83842 0.88625 0.22635 0.01691 0.15976 1.17423 0.81412 0.71861 0.71434 0.93774 0.85633 0.88961 0.23029 0.04493 0.15813 1.17435 0.81414 0.76299 0.31129 0.85286 0.81291 0.92083 -0.10486 0.19458 -0.15142 1.17436 0.81414 0.76353 0.30897 0.83380 0.81414 0.93741 -0.06500 0.17257 -0.15958 1.17442 0.81394 0.75535 0.40813 0.90262 0.88279 0.78871 -0.23761 -0.10842 0.10055 1.17432 0.81412 0.74672 0.52569 0.93334 0.80088 0.90028 0.10258 0.27275 0.06294 1.17430 0.81407 0.74381 0.54547 0.91036 0.82092 0.90459 0.08664 0.26036 0.09611 1.17430 0.81408 0.74195 0.56332 0.90012 0.80745 0.92729 0.01126 0.28459 0.16621 1.17432 0.81412 0.74559 0.54066 0.90463 0.81071 0.91928 0.01551 0.26116 0.15990 1.17435 0.81407 0.74804 0.56046 0.90643 0.77858 0.94041 0.03703 0.24865 0.16687 1.17432 0.81407 0.74420 0.54442 0.90372 0.80611 0.92467 0.06076 0.26582 0.13839 1.17432 0.81408 0.74433 0.54046 0.93224 0.79759 0.90420 0.11641 0.28557 0.05394 1.17435 0.81407 0.74788 0.55997 0.91791 0.79347 0.91405 0.10689 0.23987 0.10603 1.17439 0.81403 0.75228 0.55722 0.91956 0.88833 0.80247 0.14592 0.11393 0.23982 1.17439 0.81402 0.75218 0.55833 0.92762 0.88736 0.79559 0.19207 0.10312 0.19842 1.17443 0.81407 0.77120 0.31708 0.80025 0.83402 0.90630 -0.08643 0.20670 -0.05499 1.17443 0.81406 0.77143 0.31525 0.76118 0.83038 0.94917 -0.00720 0.18766 -0.11526 1.17438 0.81408 0.75313 0.51970 0.92335 0.89367 0.79897 0.11656 0.05856 0.16312 1.17438 0.81408 0.75317 0.52026 0.90939 0.89610 0.81056 0.05260 0.06906 0.21671 1.17451 0.81400 0.75049 0.64681 0.94448 0.75798 0.82732 -0.00044 0.00380 0.18674 1.17435 0.81432 0.74774 0.68468 0.76471 0.96098 0.90949 0.10820 0.18813 0.18418 1.17435 0.81432 0.74773 0.68485 0.92841 0.96311 0.74362 0.20585 0.19252 0.08212 0.51697 0.24445 0.51413 0.24936 0.51522 0.26620 0.51534 0.26125 0.51359 0.25138 0.51318 0.25226 0.51288 0.25233 0.51306 0.27177 0.51180 0.26894 0.51856 0.24652 0.51904 0.25222 0.51856 0.24569 0.51894 0.24149 0.51218 0.24072 0.51604 0.24736 0.51603 0.24771 0.51224 0.24199 0.51477 0.24055 0.51458 0.23990 0.51186 0.23565 0.51186 0.23543 0.51331 0.24404 0.51202 0.27211 0.51191 0.27124 0.51334 0.24437 0.51194 0.27124 0.51195 0.27115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl 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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068018 -0.269897 -0.270279 -0.247744 -0.244529 -0.039485 -0.436119 -0.415397 -0.413405 -0.538329 0.412336 0.405670 0.519535 -0.333610 -0.356626 -0.390557 -0.345884 -0.374894 -0.376488 -0.363133 -0.374499 -0.407964 -0.403110 0.317376 0.318894 -0.215529 -0.216339 -0.105691 -0.536791 -0.536878 0.238581 0.236516 0.218584 0.223404 0.235031 0.234560 0.234788 0.215162 0.219261 0.234917 0.228742 0.235753 0.239570 0.247106 0.236601 0.236251 0.245771 0.244678 0.245517 0.252489 0.252713 0.242653 0.215873 0.216856 0.242289 0.216815 0.216902 0.00000 5.58438052e-01 -8.54795649e-01 6.94219538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4194 -2.1727 1.7645 3.1383 -163.4269 -213.8422 -175.5459 1.8960 18.2183 4.7086 20.8448 -29.5706 8.7258 1.8960 18.2183 4.7086 181.2744 -259.3899 140.0213 27.1714 -40.2296 -11.2165 -22.1486 -86.5042 67.4607 -54.3749 -11724.5807 -11629.4260 -1940.9282 -386.9766 1229.8825 -214.6441 1116.1967 530.9820 869.2671 -4024.0638 -2624.0509 -2109.1803 435.7981 200.0601 18.8332 0 -1687.11439 6.023E-9 2.34E-5 15.4975878,-21.9849866,6.4873988,1.4096408,13.5448571,3.5007274 C01 [X(C25H27Cl1N2O2)] 0.5584381 -0.8547956 0.6942195 @ -0.000015164 0.000075487 -0.000041603 -0.000021017 0.000007716 0.000024568 0.000011341 0.000012876 -0.000010780 -0.000090640 0.000006392 0.000000655 0.000017333 0.000015420 0.000002526 0.000042116 0.000040792 -0.000046643 0.000004920 0.000000167 -0.000053096 -0.000011126 -0.000003356 0.000012253 0.000017204 -0.000014672 0.000007038 0.000005461 -0.000032637 0.000002887 0.000080459 0.000004818 0.000016252 -0.000035759 -0.000046289 -0.000045282 -0.000026241 0.000038730 -0.000015474 0.000012387 -0.000004272 -0.000020635 0.000066329 0.000013523 0.000033296 -0.000025312 0.000001834 0.000036141 -0.000038720 -0.000020382 0.000023926 -0.000055700 -0.000001979 -0.000027584 -0.000052617 -0.000019368 0.000009613 0.000019993 0.000007467 -0.000021537 0.000017843 0.000007090 0.000040142 0.000005333 -0.000042330 0.000003411 0.000022795 -0.000027492 0.000011719 0.000040232 -0.000003859 0.000029705 0.000000156 -0.000004257 -0.000041256 -0.000024197 0.000035357 -0.000020402 0.000000017 0.000039876 -0.000023688 0.000023232 -0.000101994 0.000037658 0.000006105 -0.000003785 -0.000000274 -0.000000350 -0.000013770 0.000014591 -0.000016074 -0.000013764 0.000027264 0.000003958 0.000000548 0.000015486 0.000007816 0.000013901 0.000016790 0.000011679 -0.000000876 0.000015513 -0.000009102 0.000003785 0.000009887 -0.000004593 -0.000006296 -0.000004079 -0.000002544 0.000012738 -0.000002163 0.000003237 -0.000000285 -0.000004608 0.000006026 0.000009419 0.000007252 -0.000013747 -0.000003753 0.000019146 -0.000006988 0.000009904 -0.000001736 -0.000005135 0.000001903 -0.000007183 -0.000002593 0.000017121 -0.000006862 0.000016654 -0.000004991 0.000008033 0.000002188 0.000001393 0.000000424 0.000009091 -0.000000605 -0.000006697 -0.000000869 0.000002679 -0.000003274 0.000001833 0.000003159 -0.000005411 -0.000003871 -0.000002458 0.000000367 0.000001889 -0.000001373 -0.000008013 -0.000001730 -0.000002796 -0.000005156 0.000007700 0.000000693 0.000007498 0.000002979 0.000001722 0.000000491 0.000004591 0.000000467 0.000003620 -0.000002798 -0.000004457 -0.000009291 -0.000003209 -0.000000793 -0.000002883 -0.000002799 -0.000004087 -0.000002542 395.7326999999997 AuxInfo=1/0/N:29,30,22,23,10,26,27,14,16,15,17,18,20,19,21,9,7,8,13,28,11,12,24,25,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(21,22)(23,24)(27,28)(29,30)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s6;s9;s4;s5;s10;s11;s12;s11;s12;s14;s15;s16;s17;s13;s13;s2s18s20;s3s19s21;s22;s23;s1s26s27;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278992 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H27ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.7326999999997 0 1 AuxInfo=1/0/N:29,30,22,23,10,26,27,14,16,15,17,18,20,19,21,9,7,8,13,28,11,12,24,25,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(21,22)(23,24)(27,28)(29,30)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s6;s9;s4;s5;s10;s11;s12;s11;s12;s14;s15;s16;s17;s13;s13;s2s18s20;s3s19s21;s22;s23;s1s26s27;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7390.inp" -scrdir="/scratch/" chk=000278992-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 000278992 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 35 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000052 0.090553 0.022650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2832.1323735780 362 840 362 112 112 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 57 57 57 1.00e+00 60 F C25H27ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.7326999999997 AuxInfo=1/0/N:29,30,22,23,10,26,27,14,16,15,17,18,20,19,21,9,7,8,13,28,11,12,24,25,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(21,22)(23,24)(27,28)(29,30)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s6;s9;s4;s5;s10;s11;s12;s11;s12;s14;s15;s16;s17;s13;s13;s2s18s20;s3s19s21;s22;s23;s1s26s27;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1094789 0.0845930 0.0526669 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= 28441 NPrTT= 143555 LenC2= 22087 LenP2D= 65856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.62D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1686.69000521086 -1686.82464894386 -0.134643732999 -1687.07876571653 -0.254116772669 -1687.07841412546 0.000351591071 -1687.11267107640 -0.034256950945 -1687.11394122752 -0.001270151117 -1687.11398615619 -0.000044928671 -1687.11402213498 -0.000035978792 -1687.11434161720 -0.000319482215 -1687.11435768413 -0.000016066935 -1687.11435035160 0.000007332534 -1687.11435918524 -0.000008833643 -1687.11435946684 -0.000000281593 -1687.11435946984 -0.000000003005 -1687.11435946994 -0.000000000100 -1687.11435946991 0.000000000035 -1687.11435947 16 1.679613054984e+03 -9.612077434649e+03 3.413217646617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416740 IEndB= 416740 NGot= 939524096 MDV= 939255403 LenX= 939255403 LenY= 939123918 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523160 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= 650000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 7.98D+02 1.52D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 2.30D+02 2.07D+00. 171 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 8.87D-01 1.01D-01. 171 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 5.74D-04 3.43D-03. 109 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 8.41D-08 2.39D-05. 12 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.17D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 4.72D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 808 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.725 -11.281 273.899 -3.648 -28.346 240.477 721.071 -16.765 423.557 -24.811 -77.735 501.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12750.200S 2018-03-23T09:49:48.000+01:00 -100.69749 -18.78399 -18.78298 -14.02072 -14.02069 -9.98014 -9.96353 -9.95217 -9.95119 -9.94665 -9.94643 -9.94561 -9.94557 -9.94461 -9.94325 -9.92121 -9.91828 -9.91818 -9.91370 -9.91352 -9.90474 -9.90379 -9.90334 -9.90267 -9.90233 -9.90186 -9.90154 -9.90115 -9.90072 -9.89949 -9.17652 -7.00221 -6.98858 -6.98828 -0.95857 -0.95755 -0.91092 -0.84149 -0.80578 -0.77295 -0.76309 -0.75867 -0.72969 -0.70607 -0.69036 -0.68650 -0.67840 -0.67617 -0.66756 -0.65079 -0.63411 -0.62367 -0.59357 -0.58609 -0.56345 -0.56090 -0.55016 -0.54543 -0.52817 -0.51936 -0.50929 -0.49605 -0.47688 -0.46713 -0.46371 -0.45033 -0.44729 -0.43151 -0.42919 -0.42610 -0.41459 -0.40794 -0.40698 -0.40594 -0.40529 -0.39800 -0.39387 -0.39024 -0.38650 -0.38199 -0.37341 -0.37089 -0.36903 -0.36504 -0.36199 -0.36018 -0.35420 -0.34767 -0.34405 -0.33965 -0.33374 -0.33044 -0.32353 -0.32119 -0.31089 -0.30926 -0.30779 -0.29727 -0.28465 -0.28378 -0.27697 -0.27468 -0.27337 -0.26391 -0.23575 -0.22681 -0.22511 -0.22160 -0.21996 -0.21113 -0.15655 -0.15436 -0.04761 -0.04216 -0.03720 -0.03536 -0.01255 -0.01071 -0.00614 0.04762 0.04881 0.05962 0.06181 0.07883 0.07979 0.08029 0.08359 0.09241 0.09460 0.09711 0.10128 0.10579 0.11031 0.11151 0.11329 0.12576 0.13185 0.13414 0.13823 0.14228 0.14494 0.14873 0.14987 0.15300 0.15661 0.15917 0.16028 0.16480 0.16564 0.17113 0.17213 0.17259 0.18236 0.18409 0.18696 0.19024 0.19352 0.19855 0.20510 0.20601 0.21502 0.21521 0.22122 0.22657 0.23271 0.23503 0.23594 0.24746 0.24953 0.25891 0.27069 0.27525 0.28026 0.28329 0.28787 0.29342 0.29491 0.29779 0.29839 0.30055 0.30183 0.30267 0.30859 0.31182 0.31398 0.32354 0.32848 0.33191 0.33239 0.33701 0.34379 0.34847 0.35005 0.35083 0.35372 0.36178 0.36244 0.36553 0.36845 0.37537 0.37847 0.38114 0.38964 0.39228 0.39371 0.39785 0.39980 0.40254 0.40478 0.40682 0.41480 0.41634 0.41942 0.42152 0.42899 0.43194 0.43260 0.43758 0.43802 0.44027 0.44711 0.45414 0.45638 0.46062 0.47392 0.48054 0.48874 0.49853 0.50023 0.50644 0.50972 0.51271 0.52024 0.52273 0.54268 0.55347 0.57472 0.57817 0.59116 0.59331 0.61498 0.61604 0.62378 0.62402 0.62959 0.63505 0.63865 0.64897 0.65915 0.66358 0.66813 0.67174 0.69749 0.70776 0.72453 0.72835 0.73970 0.74684 0.75068 0.76805 0.77531 0.79059 0.79169 0.79364 0.79866 0.80854 0.85541 0.86359 0.86726 0.87551 0.88140 0.89234 0.89948 0.91323 0.92058 0.92581 0.93326 0.94341 0.94913 0.96953 0.97399 0.97991 0.98837 0.99888 1.02450 1.02560 1.03426 1.03871 1.04422 1.04594 1.04668 1.05038 1.05185 1.05660 1.06011 1.07221 1.08563 1.09009 1.11471 1.13030 1.13810 1.14623 1.16129 1.16677 1.17109 1.20227 1.20584 1.21054 1.22204 1.22787 1.24510 1.24965 1.28881 1.31304 1.32332 1.34525 1.35404 1.37361 1.38328 1.39501 1.43408 1.48470 1.49506 1.50664 1.60582 1.62756 1.80001 1.80463 5.88022 5.91067 5.91567 8.80830 22.28134 22.30660 22.31194 22.49827 22.51254 22.51754 22.51851 22.55599 22.55796 22.56562 22.57412 22.57968 22.58297 22.62076 22.62923 22.63638 22.63952 22.67375 22.68937 22.69757 22.72981 22.73070 22.77451 22.78782 22.79077 31.57245 31.60324 41.56687 41.56805 217.70912 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl 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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068041 -0.269883 -0.270273 -0.247831 -0.244152 -0.039144 -0.436011 -0.415311 -0.413629 -0.538305 0.412165 0.405174 0.519482 -0.333538 -0.356648 -0.390416 -0.345875 -0.374899 -0.376405 -0.363030 -0.374494 -0.408033 -0.403064 0.317168 0.318850 -0.215547 -0.216305 -0.105682 -0.536862 -0.536846 0.238518 0.236453 0.218582 0.223389 0.234963 0.234613 0.234768 0.215171 0.219273 0.234946 0.228756 0.235719 0.239606 0.247094 0.236575 0.236316 0.245783 0.244684 0.245519 0.252504 0.252713 0.242661 0.215901 0.216889 0.242287 0.216802 0.216902 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 30 Cl 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 C C C C -0.068041 -0.269883 -0.270273 -0.247831 -0.244152 0.199375 0.019023 0.043041 0.055752 -0.103861 0.412165 0.405174 0.519482 -0.098592 -0.127893 -0.154698 -0.106269 -0.127805 -0.139829 -0.126714 -0.128711 -0.163349 -0.157545 0.317168 0.318850 0.036957 0.036409 -0.105682 0.138588 0.139145 0.00000 3.13824216e-01 -1.05574661e+00 5.57821706e-01 4.32725147e+02 -1.12814488e+01 2.73898866e+02 -3.64797525e+00 -2.83460669e+01 2.40476537e+02 -6.2556 -0.0013 -0.0008 0.0013 2.3364 5.7436 11.5206 14.8483 25.2926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3145 14.6691 25.2132 33.5315 41.9888 48.5694 52.4103 68.6710 76.2786 80.6195 96.0901 115.5020 125.0363 139.8125 160.8865 172.6488 176.8173 195.7548 208.2754 230.5310 233.0427 243.9549 246.1359 258.1362 301.4520 333.6935 346.1448 359.7903 365.1865 379.9545 386.0596 405.3471 409.2026 415.6154 418.8130 447.9745 482.6699 504.9341 510.4486 515.9021 532.9966 556.6043 581.5110 597.9263 627.3545 634.5849 635.9188 664.9322 712.2550 713.0856 718.0216 729.1114 757.9772 768.6592 781.9997 788.1884 790.5384 807.0295 812.0633 815.3228 829.6209 832.1353 840.5551 895.7828 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