Gaussian 09 GINC-KIMIK2030 CBGUSER 000280435 EM64L-G09RevD.01 24-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 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,18,19,15,20,5,6,7,8,12,14,9,13,11,10,16,3,4,1,2/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3/rA:50OONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s10;s12;s11;s11;s2s14;s15;s13;s13;s16s17;s18;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s14;s15;s1;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6216.inp" -scrdir="/scratch/" chk=000280435.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 000280435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 10 40 16 24 5 6 9 7 8 11 7 25 26 8 27 28 29 30 31 32 10 33 34 12 35 14 15 13 36 37 18 19 16 38 17 39 20 20 41 21 42 22 43 44 23 45 23 46 47 48 49 50 1.4475 0.9726 1.3784 1.4478 1.5004 1.5006 1.4956 1.4929 1.4927 1.4112 1.5421 1.1121 1.1118 1.5424 1.1115 1.112 1.1137 1.1145 1.1143 1.1138 1.5483 1.11 1.113 1.5324 1.111 1.4091 1.4225 1.5032 1.1131 1.1124 1.4048 1.402 1.4028 1.0862 1.3894 1.0861 1.4006 1.3996 1.0916 1.3953 1.0924 1.3986 1.0879 1.0803 1.3999 1.0884 1.3975 1.0884 1.0873 1.0937 1.0938 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 10 10 33 1 1 1 9 9 12 4 4 14 10 10 10 13 13 36 12 12 18 11 11 16 11 11 17 2 2 14 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 2 2 2 48 48 49 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 24 24 24 40 24 6 9 9 8 11 11 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 9 12 35 12 35 35 14 15 15 13 36 37 36 37 37 18 19 19 16 38 38 17 39 39 14 20 20 20 41 41 21 42 42 22 43 43 17 44 44 23 45 45 23 46 46 22 47 47 48 49 50 49 50 50 111.1055 117.9596 109.5774 111.1889 110.6892 111.1659 119.3836 119.3369 109.4141 112.9389 108.3718 109.6886 108.9114 107.4197 109.2905 108.3588 112.949 108.9653 109.7312 107.4546 109.3207 111.0477 109.7642 110.0391 109.2632 107.3712 109.3592 109.8144 110.9795 109.2776 109.9632 107.4132 109.3017 113.8596 109.6759 109.7022 108.485 105.6494 106.5028 104.7277 108.7814 113.0335 111.5714 111.767 120.4631 120.3129 119.0425 112.1542 108.9928 108.9431 109.453 111.2224 105.8599 119.8116 120.5672 119.6191 118.8609 122.1791 118.9533 120.1453 120.1094 119.7378 112.1579 125.0929 122.7485 121.7829 119.2874 118.9295 120.1481 119.0943 120.757 119.9927 120.1863 119.821 117.4138 122.1969 120.3892 120.1589 119.9148 119.9263 120.2797 119.7536 119.9667 119.8011 120.0611 120.1377 110.278 110.2689 101.8769 111.8588 111.0708 111.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 24 24 16 16 16 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 1 1 1 9 9 9 35 35 35 4 4 15 15 4 4 14 14 10 10 36 36 37 37 12 12 19 19 12 12 18 18 11 11 38 38 11 11 39 39 2 2 14 14 15 15 41 41 13 13 42 42 13 13 43 43 18 18 45 45 19 19 46 46 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 21 21 21 21 22 22 22 22 10 10 10 16 16 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 12 35 14 20 48 49 50 7 25 26 7 25 26 8 27 28 8 27 28 10 33 34 10 33 34 5 29 30 5 29 30 6 31 32 6 31 32 14 15 14 15 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 1 12 35 1 12 35 1 12 35 13 36 37 13 36 37 13 36 37 16 38 16 38 17 39 17 39 18 19 18 19 18 19 21 42 21 42 22 43 22 43 2 20 2 20 20 41 20 41 17 44 17 44 16 44 16 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 76.8741 -163.1378 -43.5085 -179.7802 -0.0717 62.0408 -61.985 -179.9661 60.5813 -61.9016 179.211 -176.733 60.784 -58.1033 -60.592 -179.2087 61.8629 176.426 57.8093 -61.1191 79.1943 -43.8641 -161.9894 -158.7633 78.1784 -39.9469 58.6831 -62.917 178.515 -156.134 82.2659 -36.3021 -58.791 -178.695 62.6956 156.0078 36.1038 -82.5057 19.3599 -165.583 161.7147 -23.2281 -58.9784 63.2289 -179.118 65.425 -172.3678 -54.7146 -177.2723 -55.0651 62.5881 59.1045 179.3377 -62.9941 177.3427 -62.4241 55.2441 -65.2568 54.9764 172.6446 -177.7428 67.7958 -59.1743 -52.2464 -166.7078 66.3222 62.7033 -51.7581 -178.7281 83.7692 -37.5914 -152.6599 -160.7051 77.9342 -37.1342 -33.8385 -155.1992 89.7324 174.2324 -4.8166 -0.887 -179.9359 -174.3539 4.646 0.7729 179.7728 -61.8026 118.713 59.2934 -120.191 175.9134 -3.571 -179.3118 0.975 0.1776 -179.5357 179.2592 -0.745 -0.2262 179.7695 -179.5996 0.684 -0.5195 179.7641 -0.4256 179.7034 -179.4293 0.6997 179.9963 0.0583 -0.3247 179.7374 0.1909 -179.87 -179.9377 0.0015 -0.0131 179.8785 179.6953 -0.4131 0.1113 -179.8744 -179.8845 0.1298 -0.103 179.8574 -179.9946 -0.0343 0.0539 -179.9064 -179.9605 0.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 15213 LenP2D= 46483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.66D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00311 0.00361 0.00399 0.00516 0.00601 0.00649 0.00767 0.00966 0.01061 0.01076 0.01514 0.01826 0.01897 0.01936 0.01983 0.02013 0.02037 0.02056 0.02065 0.02069 0.02082 0.02092 0.02098 0.02102 0.02108 0.02114 0.02117 0.02127 0.02131 0.02169 0.02584 0.03988 0.04006 0.04186 0.04390 0.04443 0.04700 0.05075 0.05327 0.05440 0.05542 0.05654 0.06033 0.06163 0.07380 0.07793 0.08782 0.08951 0.09006 0.09107 0.09125 0.09382 0.09520 0.09917 0.09948 0.10588 0.12746 0.12873 0.13026 0.14589 0.15754 0.15777 0.15982 0.15999 0.16000 0.16000 0.16001 0.16004 0.16012 0.16018 0.16045 0.16066 0.16120 0.16406 0.17023 0.17877 0.19396 0.21215 0.21343 0.21947 0.21992 0.22009 0.22167 0.22300 0.23456 0.23509 0.24103 0.24856 0.25325 0.26407 0.27200 0.28007 0.28420 0.29340 0.29850 0.30653 0.31123 0.31998 0.32186 0.32205 0.32226 0.32284 0.32332 0.32345 0.32366 0.32393 0.32444 0.32449 0.32524 0.32598 0.32661 0.32788 0.33503 0.33976 0.34383 0.34426 0.34624 0.34655 0.34998 0.35020 0.35046 0.35099 0.35162 0.35600 0.36049 0.38215 0.39099 0.39561 0.40418 0.41618 0.41673 0.43013 0.44766 0.45074 0.45272 0.45462 0.45863 0.45905 0.46665 0.47455 0.49793 0.51195 0.52978 RFO step: Lambda=-2.23641595D-08. 1 2 0.00089608 0.00000070 0.00000023 0.00000010 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 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 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2.13264 2.04152 2.09996 2.10546 2.07717 1.99516 2.17022 2.11772 2.12946 2.07599 2.07762 2.10596 2.07132 2.10586 2.11181 2.08202 2.08935 2.05279 2.13055 2.09984 2.10096 2.09011 2.09210 2.09529 2.09278 2.09511 2.08489 2.09957 2.09872 1.94466 1.94414 1.83589 1.90972 1.91418 1.91395 1.14368 -3.02696 -0.95789 -3.11943 0.00811 1.06244 -1.07552 3.13532 1.03026 -1.08576 3.12037 -3.03205 1.13511 -0.94195 -1.03810 -3.12350 1.07765 3.02211 0.93671 -1.14532 1.33171 -0.81553 -2.86960 -2.76450 1.37144 -0.68263 0.91289 -1.21462 2.98715 -2.78614 1.36953 -0.71188 -0.93298 -3.04250 1.16861 2.76789 0.65837 -1.41370 -0.05008 3.05765 2.49526 -0.68020 -0.96402 1.18526 -3.04901 1.17234 -2.96156 -0.91265 -3.06654 -0.91725 1.13166 0.99082 3.11083 -1.12648 3.07348 -1.08970 0.95618 -1.15126 0.96875 3.01463 -3.08283 1.14632 -0.98962 -0.90628 -2.96031 1.18694 1.10772 -0.94631 -3.08225 1.37677 -0.76232 -2.77065 -2.83189 1.31220 -0.69613 -0.69016 -2.82925 1.44561 3.09102 -0.08064 -0.01763 3.09389 -3.10276 0.00119 0.00611 3.11005 -1.10733 2.03423 0.99263 -2.14899 3.07181 -0.06981 3.13970 0.00762 -0.00187 -3.13394 -3.14071 0.00336 0.00085 -3.13826 -3.13808 0.01709 0.03207 -3.09595 0.00646 3.13102 -3.09809 0.02647 -3.13092 0.01180 -0.00432 3.13840 -0.00740 3.13309 -3.13195 0.00854 0.00227 3.13972 3.13416 -0.01158 -0.00023 -3.13877 3.13887 0.00033 -0.00161 3.13736 -3.13905 -0.00008 0.00059 -3.13838 3.13913 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.003246 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.908293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 10 40 16 24 5 6 9 7 8 11 7 25 26 8 27 28 29 30 31 32 10 33 34 12 35 14 15 13 36 37 18 19 16 38 17 39 20 20 41 21 42 22 43 44 23 45 23 46 47 48 49 50 1.4817 0.9913 1.4083 1.4631 1.4829 1.4834 1.4794 1.4751 1.482 1.4189 1.5391 1.1203 1.1045 1.5369 1.1056 1.1197 1.1151 1.1036 1.1005 1.1144 1.5498 1.1228 1.1065 1.5401 1.1108 1.4214 1.4324 1.5225 1.1085 1.1054 1.4211 1.4188 1.4145 1.0923 1.4046 1.0936 1.4145 1.4159 1.0963 1.4125 1.095 1.4144 1.0974 1.0929 1.4152 1.0964 1.4135 1.0963 1.0961 1.1078 1.1077 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 10 10 33 1 1 1 9 9 12 4 4 14 10 10 10 13 13 36 12 12 18 11 11 16 11 11 17 2 2 14 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 2 2 2 48 48 49 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 24 24 24 40 24 6 9 9 8 11 11 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 9 12 35 12 35 35 14 15 15 13 36 37 36 37 37 18 19 19 16 38 38 17 39 39 14 20 20 20 41 41 21 42 42 22 43 43 17 44 44 23 45 45 23 46 46 22 47 47 48 49 50 49 50 50 109.1408 117.3426 109.4479 113.3215 113.1116 112.6502 119.3121 119.6016 111.2472 110.8421 109.5449 108.8286 108.3407 107.9439 110.2023 108.7801 111.5511 109.0344 109.0009 108.2172 110.9728 111.3642 109.0298 109.211 108.0078 108.1532 111.1861 110.0273 110.1214 109.0065 108.5948 107.8253 113.0462 111.7554 108.6239 108.6994 107.5565 106.8936 108.6937 106.7068 109.4425 112.069 110.2103 109.6274 121.3534 120.7212 117.8982 114.5243 106.4981 106.8857 110.5861 110.2081 107.8398 121.09 120.4543 118.4557 120.8159 122.194 116.969 120.3166 120.6332 119.0154 114.3139 124.3457 121.3354 122.0083 118.9457 119.0389 120.6629 118.679 120.6557 120.9992 119.2905 119.7102 117.6171 122.0722 120.3107 120.3766 119.7543 119.8687 120.0504 119.9076 120.0418 119.4551 120.2963 120.2484 111.4212 111.3917 105.1885 109.4167 109.6762 109.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 24 24 16 16 16 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 1 1 1 9 9 9 35 35 35 4 4 15 15 4 4 14 14 10 10 36 36 37 37 12 12 19 19 12 12 18 18 11 11 38 38 11 11 39 39 2 2 14 14 15 15 41 41 13 13 42 42 13 13 43 43 18 18 45 45 19 19 46 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 21 21 21 21 22 22 22 10 10 10 16 16 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 12 35 14 20 48 49 50 7 25 26 7 25 26 8 27 28 8 27 28 10 33 34 10 33 34 5 29 30 5 29 30 6 31 32 6 31 32 14 15 14 15 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 1 12 35 1 12 35 1 12 35 13 36 37 13 36 37 13 36 37 16 38 16 38 17 39 17 39 18 19 18 19 18 19 21 42 21 42 22 43 22 43 2 20 2 20 20 41 20 41 17 44 17 44 16 44 16 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 65.4857 -173.471 -54.9252 -178.7163 0.4771 60.8572 -61.6368 179.6267 59.0259 -62.209 178.7809 -173.7068 65.0583 -53.9519 -59.4708 -178.955 61.7495 173.1439 53.6597 -65.6358 76.3008 -46.7172 -164.4051 -158.3753 78.6067 -39.0812 52.3222 -69.5713 171.1665 -159.6692 78.4373 -40.8249 -53.4717 -174.3386 66.9406 158.622 37.7552 -80.9656 -2.8978 175.164 142.8854 -39.0528 -55.2425 67.8997 -174.7005 67.163 -169.6949 -52.2951 -175.7101 -52.5679 64.8319 56.7712 178.2363 -64.5388 176.1008 -62.4341 54.7908 -65.9585 55.5065 172.7315 -176.5519 65.76 -56.6171 -51.8552 -169.5433 68.0796 63.5403 -54.1479 -176.5249 78.8637 -43.6978 -158.7732 -162.2693 75.1692 -39.9062 -39.5612 -162.1227 82.8019 177.1108 -4.609 -1.0039 177.2763 -177.7852 0.0486 0.342 178.1758 -63.498 116.4937 56.82 -123.1884 175.9617 -4.0466 179.8858 0.4383 -0.106 -179.5535 -179.944 0.2005 0.0479 -179.8076 -179.8007 0.9791 1.8323 -177.388 0.3738 179.3944 -177.4949 1.5258 -179.391 0.6725 -0.2516 179.8119 -0.4216 179.516 -179.4414 0.4962 0.1301 179.8934 179.5666 -0.6701 -0.0131 -179.8373 179.8417 0.0176 -0.0931 179.7582 -179.8561 -0.0048 0.0349 -179.8164 179.8588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,17,18,19,15,20,5,6,7,8,12,14,9,13,11,10,16,3,4,1,2/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3/rA:50OONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s10;s12;s11;s11;s2s14;s15;s13;s13;s16s17;s18;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s14;s15;s1;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.670034 0.000000 3.722180 7.384170 0.000000 6.544992 4.753521 2.890858 0.000000 4.355475 6.338067 1.500387 2.475874 0.000000 4.843822 7.219534 1.500634 2.476632 2.451928 0.000000 5.772110 4.990928 2.483383 1.492882 1.542054 2.902305 0.000000 6.149801 6.075642 2.481990 1.492714 2.900274 1.542423 2.462954 0.000000 2.401175 8.712999 1.495567 4.291584 2.471840 2.464639 3.824880 3.819307 0.000000 1.447516 9.388121 2.482857 5.273319 3.134714 3.790655 4.439509 4.925582 1.548257 0.000000 7.944867 3.616401 4.298652 1.411190 3.764051 3.763963 2.507493 2.506749 5.700577 6.660043 0.000000 2.360412 9.893702 3.075372 5.740690 3.998542 4.237134 4.966309 5.159602 2.569464 1.532443 7.075990 0.000000 3.092351 10.390280 4.253310 6.673100 4.842910 5.543805 5.669561 6.279821 3.876905 2.518997 7.928503 1.503199 0.000000 8.612197 2.307923 5.158276 2.448124 4.272372 4.919971 2.890447 3.785762 6.529688 7.314474 1.409102 7.798300 8.462398 0.000000 8.871919 4.149572 5.167611 2.457916 4.924727 4.271471 3.805720 2.906358 6.528270 7.627729 1.422503 7.947481 8.910888 2.440336 0.000000 10.008330 1.378415 6.521818 3.716455 5.665513 6.153344 4.291254 4.919924 7.896324 8.714667 2.421096 9.172195 9.820729 1.402813 2.776893 0.000000 10.220672 3.697154 6.523773 3.723430 6.159053 5.654355 4.940431 4.291663 7.888829 8.966972 2.436998 9.289147 10.194354 2.804516 1.389379 2.392777 0.000000 3.058870 11.458239 5.287910 7.829012 5.768726 6.622541 6.756501 7.500467 4.613440 3.096878 9.113364 2.516463 1.404767 9.586576 10.146274 10.960336 11.435375 0.000000 4.421339 10.022301 4.738562 6.697004 5.177255 5.978823 5.645164 6.389558 4.772584 3.595137 7.806166 2.523668 1.402039 8.231245 8.796291 9.521720 9.997347 2.426089 0.000000 10.767104 2.466060 7.139261 4.249191 6.505223 6.496951 5.171494 5.161062 8.525563 9.483864 2.841204 9.870967 10.637411 2.460728 2.436697 1.400580 1.399557 11.838691 10.356352 0.000000 4.366571 12.122857 6.485493 8.843337 6.807301 7.861915 7.665435 8.618259 5.929491 4.397563 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9.862218 3.447882 10.126464 11.161650 3.903103 2.159907 3.416373 1.096292 12.471330 10.991780 2.171111 13.491038 12.137274 13.344127 4.960719 7.044961 7.999239 6.874747 6.277808 6.339262 5.994485 4.384624 5.451232 8.876341 8.905483 9.852686 10.603464 9.202256 4.993421 2.465733 11.197918 0.000000 2.513686 11.948002 5.509864 8.218817 6.100955 6.754237 7.253207 7.801738 4.521369 3.068316 9.553150 2.754251 2.170732 10.037001 10.618995 11.432439 11.930163 1.094982 3.428382 12.334150 2.184388 3.919578 3.448977 13.399022 6.677178 5.464550 6.657101 7.312784 6.987505 7.872054 8.727805 7.572268 5.005996 4.691015 3.329911 2.774835 3.819314 9.474469 10.529177 3.228287 12.756371 0.000000 4.945910 8.738063 4.432701 5.962240 4.813439 5.532388 5.031313 5.709125 4.718194 3.849494 6.944378 2.750465 2.177379 7.131591 8.080364 8.370457 9.170650 3.435221 1.097412 9.333451 3.915132 2.177901 3.441799 10.090991 5.883600 4.340606 5.630643 6.511177 4.185585 5.723283 6.702475 5.017201 5.685935 5.099669 3.737501 3.545524 2.362862 6.518897 8.273463 5.691484 10.066329 4.334096 0.000000 12.000666 2.799364 8.285446 5.389260 7.646966 7.653744 6.251079 6.267550 9.708681 10.644902 3.971164 10.890676 11.666709 3.465602 3.451266 2.199293 2.182054 12.971180 11.261378 1.092910 13.801624 12.209105 13.455198 2.591568 7.712899 8.349857 8.370941 7.707060 6.483556 5.972740 5.988992 6.519280 9.921000 10.157808 10.390607 11.565221 9.961168 4.335110 4.334061 12.062789 2.499726 13.404608 10.313047 0.000000 4.907575 13.023261 7.537428 9.958141 7.876425 8.881826 8.812285 9.716784 6.783886 5.246123 11.177317 4.738112 3.452206 11.407995 12.368812 12.740585 13.587799 2.175949 3.914163 13.792269 1.096446 3.437406 2.179597 14.431999 8.544106 7.040073 8.871820 9.523162 8.346684 9.286587 10.716989 9.349984 7.278499 7.084773 5.127413 4.951998 5.599323 10.678256 12.434250 5.453929 14.494258 2.515046 5.011569 14.817253 0.000000 6.496911 10.140846 6.779264 8.180379 6.914794 7.980973 7.081588 8.119333 6.909298 5.733038 9.033340 4.731813 3.455286 8.941570 10.256216 10.066250 11.226132 3.920917 2.179098 11.172207 3.438695 1.096284 2.179790 11.408789 7.927614 6.196446 8.120216 8.911481 6.177709 7.536200 9.130050 7.419697 7.754816 7.355638 5.394636 5.419890 4.719932 8.152968 10.577366 7.189496 12.177431 5.015831 2.504866 12.074709 4.346322 0.000000 6.490676 12.234273 8.044317 9.946777 8.210685 9.383073 8.746251 9.851467 7.731479 6.271983 10.962891 5.471494 3.949035 10.945666 12.218917 12.152846 13.288046 3.447172 3.444361 13.290688 2.183890 2.181840 1.096084 13.550653 9.067618 7.341433 9.468339 10.187531 8.024746 9.149445 10.888842 9.294013 8.403966 8.146579 5.947257 5.954919 5.939916 10.120445 12.459464 7.104849 14.246931 4.356549 4.348371 14.236463 2.514226 2.514514 0.000000 12.709309 2.133460 9.181123 6.455974 8.403516 8.871877 6.889698 7.465697 10.630768 11.283137 5.144375 11.384558 11.876579 4.078465 5.178082 2.773898 4.217102 13.164168 11.218640 2.864261 13.779615 11.934713 13.212733 1.107793 8.660369 8.856943 9.628992 9.120718 6.816734 6.476421 7.466448 7.468169 10.948253 11.201504 10.868672 12.185362 10.451763 4.457513 6.201621 12.829662 4.753355 13.757395 10.258979 2.387154 14.802243 11.604407 13.850390 0.000000 12.689280 2.133054 9.226107 6.458686 8.269677 8.920204 6.863934 7.654752 10.607098 11.338872 5.159407 11.680185 12.241984 4.094274 5.193080 2.778967 4.229556 13.457442 11.729847 2.868477 14.126056 12.491588 13.680365 1.107739 8.302464 8.732117 9.793976 8.962947 7.047347 6.244538 7.647976 7.905065 10.740150 11.254469 10.860942 12.507700 10.837262 4.489469 6.206977 12.669341 4.760725 13.957090 10.853356 2.378266 15.098663 12.268688 14.347899 1.808366 0.000000 12.713753 2.048053 9.441412 6.892169 8.438156 9.373499 6.989332 8.113894 10.820064 11.324243 5.732961 11.536020 11.882101 4.419144 6.107693 3.331629 5.360373 13.072011 11.196179 3.955130 13.578007 11.782952 12.979120 1.100224 8.647730 8.708385 10.248663 9.585349 6.926576 6.340729 8.305443 8.173089 11.055229 11.536063 10.748388 12.440651 10.702745 4.430731 7.189757 12.757059 6.057081 13.686030 10.329404 3.685248 14.548372 11.429248 13.539596 1.805121 1.804913 0.000000 0.4242547 0.0810429 0.0713948 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= 274 274 274 275 275 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 15160 LenP2D= 46246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 273 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.86065708752 -1035.98824315995 -0.127586072428 -1036.22400681437 -0.235763654421 -1036.23513440751 -0.011127593141 -1036.24372583296 -0.008591425453 -1036.24468942779 -0.000963594822 -1036.24471645997 -0.000027032188 -1036.24472354566 -0.000007085682 -1036.24482127538 -0.000097729722 -1036.24482169626 -0.000000420880 -1036.24482175797 -0.000000061716 -1036.24482212798 -0.000000370004 -1036.24482214045 -0.000000012471 -1036.24482214077 -0.000000000325 -1036.24482214099 -0.000000000217 -1036.24482214103 -0.000000000037 -1036.24482214 16 1.031675567118e+03 -6.284998386369e+03 2.281121083632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19810610e-01 -2.54367951e-01 -4.27173866e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023163123 -0.009243709 0.001212820 0.000464863 0.009985288 -0.009476633 -0.006363921 -0.017181869 -0.009663356 0.012601899 0.005495376 0.007805794 0.005771187 0.009606471 0.008054010 0.003251842 0.008434116 0.009183350 -0.005925344 -0.004546580 -0.006975337 -0.006023425 -0.006883024 -0.005292993 -0.000624653 0.012956603 0.011738397 -0.005676113 -0.010541158 0.004025412 0.008812250 -0.005846485 -0.003792372 -0.009667062 -0.001510303 0.011141359 -0.005065251 -0.007044115 0.004629395 -0.000307713 -0.006110683 0.006448449 0.004427149 -0.002833002 0.001646635 0.008789598 0.002099011 -0.003213021 -0.006382930 -0.004757849 0.007542284 0.004361797 -0.007200905 -0.004784745 -0.002758363 0.001813277 0.002196644 -0.004190441 0.001458366 -0.000723736 0.007822541 0.000909821 -0.005545183 -0.003296954 0.009581336 0.004539063 0.006155686 0.008042623 -0.001475676 0.008192625 0.005783610 -0.008046463 -0.001882509 -0.003871317 0.000133138 -0.003017355 -0.001718308 0.002069211 -0.000365118 0.002311043 -0.002287378 -0.001562409 -0.000011658 -0.003516078 0.000359078 -0.001325223 0.000359235 0.005865111 -0.006480590 0.005090603 0.008118206 0.003716686 -0.005131624 0.000829961 0.000144398 -0.001364183 -0.003750244 -0.000022024 -0.005656409 -0.000366401 0.005390803 -0.000547017 -0.003043515 0.001840046 0.004673244 -0.002916417 -0.001351916 -0.005778950 0.001833346 0.001294395 -0.005143219 -0.002529622 0.003354304 -0.001793500 -0.001984104 -0.002322952 0.002758956 -0.002856374 -0.003421260 -0.015156003 -0.001585075 -0.001856229 0.002226513 0.000039052 -0.001665635 0.000363869 -0.004904078 -0.000835720 0.003239361 -0.008371078 0.002461825 0.000318720 0.004667985 -0.000093664 -0.002918265 -0.001128043 0.004937373 0.002265993 0.003396351 0.005062764 -0.000495354 -0.006125907 0.003090114 0.006383411 -0.008474044 -0.003855805 -0.001118129 -0.007779188 0.002762333 -0.000150243 0.023163123 0.005844853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.25787373115 -1036.25793726007 -0.000063528923 -1036.25809512538 -0.000157865312 -1036.25809473029 0.000000395090 -1036.25809582416 -0.000001093863 -1036.25809588520 -0.000000061043 -1036.25809592364 -0.000000038442 -1036.25809592517 -0.000000001526 -1036.25809592530 -0.000000000126 -1036.25809592529 0.000000000006 -1036.25809593 10 1.030974773342e+03 -6.253372757777e+03 2.265641434079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13238 0.85945 0.94521 0.92650 1.12603 1.20486 1.09894 0.42362 0.42520 0.31830 1.13233 0.85936 0.94483 0.90310 1.07403 1.09029 1.26430 0.26114 0.29954 0.45042 1.15940 0.83089 0.82939 0.75707 0.91772 1.06759 1.02685 0.08624 0.24520 0.16930 1.15917 0.83107 0.81271 0.74642 0.93213 1.10449 1.03498 0.07575 0.28170 0.20214 1.17432 0.81413 0.72946 0.64403 0.89111 0.90495 0.84046 0.09625 0.14759 0.12736 1.17433 0.81416 0.73262 0.62166 0.85946 0.86884 0.90459 0.08823 0.13498 0.16042 1.17429 0.81418 0.73023 0.64839 0.86155 0.88227 0.90153 0.08116 0.15155 0.15929 1.17430 0.81415 0.73131 0.64234 0.89859 0.89998 0.84175 0.09836 0.15308 0.12855 1.17436 0.81410 0.73329 0.63784 0.81944 0.87437 0.93394 0.05050 0.14126 0.20961 1.17450 0.81400 0.74491 0.55983 0.76713 0.85169 0.90295 0.03806 0.03488 0.17601 1.17442 0.81407 0.76749 0.30486 0.83770 0.89401 0.83206 -0.08448 -0.14508 0.09773 1.17422 0.81411 0.72248 0.68441 0.92146 0.89732 0.87356 0.18266 0.14802 0.14083 1.17443 0.81397 0.75708 0.40128 0.88493 0.90251 0.78459 -0.13748 -0.17573 0.12381 1.17424 0.81408 0.73872 0.56818 0.90674 0.88963 0.86377 0.10514 0.18414 0.27411 1.17430 0.81416 0.74394 0.53204 0.89886 0.89454 0.84621 0.09260 0.17903 0.23677 1.17449 0.81391 0.77596 0.33065 0.94739 0.76676 0.80767 -0.10904 0.01383 0.13523 1.17442 0.81410 0.75376 0.53381 0.91944 0.88370 0.79835 0.03472 0.08953 0.21316 1.17439 0.81404 0.75341 0.55455 0.88546 0.94436 0.78209 0.08291 0.17342 0.21554 1.17441 0.81404 0.75178 0.55663 0.90288 0.91156 0.79332 0.22739 0.06918 0.25322 1.17428 0.81418 0.74166 0.53199 0.91814 0.88811 0.84321 0.16384 0.09599 0.23266 1.17442 0.81414 0.75479 0.52440 0.90542 0.91208 0.78542 0.17109 -0.04585 0.23615 1.17442 0.81415 0.75538 0.51634 0.88810 0.92957 0.78509 0.01860 0.13122 0.20810 1.17442 0.81418 0.75451 0.53166 0.89129 0.92483 0.78656 0.07738 0.08851 0.20498 1.17435 0.81432 0.74806 0.68460 0.73435 0.93330 0.96683 0.07733 0.20249 0.20047 0.50940 0.30008 0.51685 0.27313 0.51534 0.27219 0.50969 0.30150 0.51038 0.27933 0.51473 0.26353 0.51727 0.27581 0.51058 0.27444 0.51103 0.30931 0.51310 0.26643 0.51812 0.27045 0.50733 0.27143 0.50852 0.25948 0.51386 0.22892 0.51780 0.26453 0.48988 0.17527 0.51691 0.26749 0.51254 0.21190 0.51681 0.25229 0.51576 0.24429 0.51661 0.26257 0.51660 0.26185 0.51636 0.25912 0.51174 0.26859 0.51196 0.26892 0.51346 0.24556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460474 -0.279349 -0.089656 -0.180565 -0.369667 -0.359291 -0.404447 -0.382414 -0.388716 -0.063979 0.507207 -0.559076 0.470595 -0.518744 -0.412435 0.343165 -0.214983 -0.380176 -0.454409 -0.404066 -0.232065 -0.220973 -0.248334 -0.536091 0.190521 0.210014 0.212465 0.188808 0.210283 0.221740 0.206920 0.214976 0.179659 0.220471 0.211436 0.221243 0.232001 0.257219 0.217666 0.334854 0.215601 0.275569 0.230894 0.239947 0.220828 0.221545 0.224517 0.219666 0.219117 0.240981 0.00000 -8.35183643e-01 -4.32630615e-01 -3.21113927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1228 -1.0996 -0.8162 2.5262 -140.0347 -133.2281 -141.6863 -5.6804 -9.0317 -0.4108 -1.7184 5.0883 -3.3699 -5.6804 -9.0317 -0.4108 -226.1144 20.4586 -8.1216 -8.8518 91.3566 -29.6361 13.8272 -21.6121 4.0465 26.2864 -14416.6710 -2672.6814 -653.1600 -449.5068 -210.4256 -16.9297 76.0899 54.9826 88.3319 -2838.0557 -2871.9982 -544.2498 -90.3295 -7.7984 -79.6357 0 -1036.2580959 7.222E-9 1.09E-5 -1.2775521,3.7830033,-2.5054512,-4.2232195,-6.714828,-0.3054264 C01 [X(C20H26N2O2)] -0.8351836 -0.4326306 -0.3211139 @ -0.000002372 -0.000005324 -0.000011426 0.000000609 -0.000030858 0.000016120 0.000028971 0.000032888 0.000032094 0.000013377 0.000007628 0.000027061 -0.000029453 0.000013061 -0.000030056 -0.000030704 -0.000019454 0.000008299 0.000001350 -0.000009225 0.000008437 -0.000003459 0.000009895 -0.000026660 0.000003465 -0.000016690 -0.000023103 0.000013903 0.000005070 0.000017325 0.000021480 -0.000030249 0.000000779 -0.000013929 -0.000013763 -0.000025627 -0.000006500 0.000022940 0.000006021 -0.000006112 0.000014322 -0.000019206 -0.000015945 0.000002705 -0.000003277 0.000000429 0.000021607 -0.000017489 0.000003757 -0.000008992 -0.000000146 -0.000002752 -0.000004513 -0.000009442 -0.000003084 -0.000004241 0.000011308 0.000000376 -0.000000165 0.000004804 0.000004894 0.000004665 0.000000421 0.000002678 0.000002797 -0.000001619 -0.000001931 0.000005048 -0.000001072 -0.000013530 0.000001846 -0.000007310 0.000008995 -0.000005349 0.000004440 0.000004539 -0.000004791 0.000002504 0.000005170 0.000001334 0.000002097 0.000006230 0.000002257 0.000005151 -0.000001605 -0.000001829 -0.000005636 -0.000006380 0.000005281 -0.000000111 -0.000001649 -0.000001854 0.000005831 -0.000000012 -0.000006547 -0.000001159 0.000002042 -0.000000131 0.000004451 0.000003652 0.000004158 0.000004161 0.000001943 -0.000004915 0.000002518 -0.000001461 0.000006052 0.000010196 0.000000029 0.000005550 0.000010447 0.000003985 -0.000006291 0.000005165 0.000001933 0.000002968 0.000007103 0.000009890 -0.000000288 0.000009305 -0.000000202 -0.000000660 0.000000004 0.000001082 -0.000001001 0.000004978 0.000000060 0.000001826 -0.000003886 -0.000001038 -0.000003368 -0.000006672 -0.000000851 0.000003033 0.000000124 -0.000001289 0.000003987 -0.000001804 -0.000001779 0.000003683 -0.000000172 0.000002055 0.000000575 -0.000007095 0.000002459 -0.000002952 -0.000003749 -0.000003314 -0.000001721 -0.000004427 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,17,18,19,15,20,5,6,7,8,12,14,9,13,11,10,16,3,4,1,2/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3/rA:50OONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s10;s12;s11;s11;s2s14;s15;s13;s13;s16s17;s18;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s14;s15;s1;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280435 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,18,19,15,20,5,6,7,8,12,14,9,13,11,10,16,3,4,1,2/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3/rA:50OONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s10;s12;s11;s11;s2s14;s15;s13;s13;s16s17;s18;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s14;s15;s1;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7091.inp" -scrdir="/scratch/" chk=000280435-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 000280435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000039 0.072668 0.024501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.099387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1920.4984626349 292 680 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,17,18,19,15,20,5,6,7,8,12,14,9,13,11,10,16,3,4,1,2/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3/rA:50OONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s10;s12;s11;s11;s2s14;s15;s13;s13;s16s17;s18;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s14;s15;s1;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.837930 0.000000 3.797069 7.449638 0.000000 6.641688 4.846035 2.901732 0.000000 4.441504 6.502110 1.482936 2.483919 0.000000 4.917788 7.329453 1.483350 2.490919 2.421613 0.000000 5.856128 5.029519 2.494427 1.475073 1.539100 2.893610 0.000000 6.217792 6.079539 2.477290 1.481995 2.876787 1.536902 2.460867 0.000000 2.463590 8.847209 1.479430 4.321426 2.474852 2.472213 3.830857 3.816022 0.000000 1.481716 9.444897 2.526982 5.321176 3.180305 3.825258 4.485664 4.955468 1.549775 0.000000 8.047839 3.698994 4.315359 1.418868 3.785783 3.790294 2.497657 2.507364 5.740205 6.708620 0.000000 2.424771 9.691992 3.102581 5.717915 3.992477 4.258251 4.954465 5.153218 2.562689 1.540125 7.035980 0.000000 3.150090 10.175757 4.354271 6.720818 4.926955 5.621264 5.747723 6.340918 3.918877 2.576143 7.951917 1.522484 0.000000 8.731210 2.371594 5.174945 2.476356 4.362821 4.960745 2.882199 3.739442 6.597635 7.346853 1.421412 7.645259 8.342399 0.000000 8.995324 4.220812 5.218369 2.478224 4.923862 4.327567 3.818376 3.003705 6.582502 7.718935 1.432423 8.022514 9.058945 2.444914 0.000000 10.143933 1.408267 6.560852 3.768730 5.760944 6.229352 4.294544 4.918639 7.987846 8.760899 2.466026 9.029719 9.697157 1.414520 2.816826 0.000000 10.359924 3.748837 6.583738 3.758874 6.183864 5.731371 4.955864 4.377221 7.965207 9.061470 2.460865 9.335413 10.301399 2.806855 1.404580 2.421257 0.000000 3.147945 11.400191 5.439241 7.955168 5.947178 6.738673 6.922704 7.604706 4.712063 3.210451 9.222288 2.563595 1.421108 9.597015 10.345497 10.964166 11.606600 0.000000 4.479464 9.615063 4.844667 6.719984 5.230610 6.071409 5.697016 6.466519 4.811190 3.645257 7.790999 2.553596 1.418846 7.993643 8.953891 9.270535 10.089054 2.440113 0.000000 10.910544 2.496321 7.192650 4.296621 6.569589 6.580279 5.182747 5.203870 8.616606 9.557175 2.878379 9.818448 10.622029 2.466299 2.466990 1.414475 1.415943 11.921201 10.264859 0.000000 4.460179 12.036905 6.663640 8.997803 7.017565 8.003347 7.868385 8.752989 6.045643 4.523700 10.191166 3.862102 2.462179 10.416116 11.380597 11.740219 12.583601 1.412549 2.817727 12.781575 0.000000 5.486014 10.362410 6.190714 7.928526 6.424324 7.452677 6.816943 7.786351 6.126693 4.846027 8.918056 3.859383 2.465891 8.961486 10.133342 10.177198 11.200095 2.824650 1.414363 11.253207 2.443025 0.000000 5.482812 11.563413 6.991175 8.992785 7.231810 8.321095 7.828721 8.839459 6.656909 5.208629 10.061288 4.375414 2.852955 10.135004 11.291246 11.386058 12.404272 2.453565 2.449647 12.480951 1.415233 1.413528 0.000000 12.294990 1.463066 8.863798 6.173589 7.941390 8.651735 6.470505 7.342421 10.272855 10.901182 4.915779 11.125779 11.599691 3.713514 5.129661 2.452854 4.294747 12.833687 10.991512 2.881325 13.441391 11.695438 12.916510 0.000000 4.728862 6.724530 2.153234 2.790353 1.120319 2.707330 2.176448 3.302448 2.798118 3.712659 3.984881 4.788256 5.781967 4.621038 4.984670 5.941396 6.219503 6.664931 6.220504 6.658537 7.766408 7.391409 8.095357 8.118473 0.000000 4.062612 6.880616 2.124809 3.421446 1.104465 3.384653 2.158348 3.870637 2.684999 2.822907 4.620577 3.681215 4.334073 4.946007 5.867108 6.334174 7.061622 5.248088 4.609553 7.294795 6.208678 5.682217 6.403751 8.338766 1.799272 0.000000 4.913328 8.210601 2.116256 3.435577 3.379452 1.105573 3.890304 2.166257 2.667481 3.967469 4.634747 4.154242 5.604486 5.853407 4.990515 7.073143 6.371968 6.698535 6.138707 7.321419 8.010131 7.550626 8.387754 9.499523 3.716879 4.219200 0.000000 5.209137 7.546140 2.161978 2.788800 2.713974 1.119666 3.309121 2.176294 2.809662 4.310293 3.978638 5.030218 6.414666 5.199915 4.360053 6.402222 5.738938 7.416102 6.974775 6.656978 8.709528 8.339570 9.124851 8.828917 2.516240 3.728853 1.802750 0.000000 5.955902 5.048099 2.809688 2.148894 2.177560 3.384203 1.115110 2.823111 4.134206 4.500528 2.954572 4.645986 5.247726 3.097288 4.292693 4.462352 5.342075 6.506483 4.962287 5.447129 7.345887 6.022621 7.143034 6.488843 3.093920 2.438126 4.200223 4.064192 0.000000 6.483670 4.464412 3.427197 2.110755 2.153346 3.851704 1.103579 3.400872 4.620560 5.182512 2.657858 5.786597 6.441916 2.600236 4.029033 3.921534 4.969337 7.530119 6.335902 4.960745 8.380861 7.328548 8.297317 5.905416 2.427024 2.495564 4.901922 4.055723 1.796711 0.000000 7.054803 6.300792 3.422385 2.127112 3.859140 2.162163 3.407898 1.100535 4.622116 5.882124 2.669533 6.075200 7.326041 4.048523 2.590859 5.008545 3.923373 8.580234 7.477928 4.986287 9.761359 8.809788 9.870013 7.432110 4.088870 4.901977 2.501501 2.462273 3.827650 4.216533 0.000000 6.309281 6.196531 2.751536 2.138796 3.318281 2.167072 2.784545 1.114389 4.081487 4.973941 2.965970 4.838114 5.913696 3.981320 3.522947 5.131352 4.772105 7.258471 5.873164 5.485279 8.338254 7.166332 8.305121 7.450872 4.016977 4.124185 2.451561 3.089958 2.689915 3.802782 1.789942 0.000000 2.635081 9.093969 2.163503 4.630383 2.675505 2.919998 4.158844 4.316102 1.122798 2.185916 6.014405 3.513674 4.747453 6.870893 6.817197 8.234302 8.181739 5.341340 5.703349 8.841058 6.647284 6.945109 7.358267 10.505688 2.538111 2.888264 3.264986 2.819461 4.690159 4.761081 5.028439 4.810653 0.000000 2.706612 9.529871 2.111565 4.826989 3.400081 2.563658 4.601695 3.999173 1.106529 2.158884 6.220063 2.729249 4.221847 7.218034 6.884682 8.574356 8.287305 4.981046 5.195109 9.072732 6.374757 6.546712 7.054427 10.925774 3.694227 3.741708 2.286378 2.924622 4.858760 5.490198 4.634118 4.196617 1.790854 0.000000 2.127196 8.947167 2.773395 5.223836 2.881213 4.223680 4.140516 5.166249 2.196592 1.110770 6.546137 2.180611 2.693829 6.992623 7.693214 8.398099 8.974493 3.285821 3.514589 9.319131 4.394014 4.571730 4.942787 10.410213 3.430656 2.174710 4.610604 4.665714 4.132754 4.652036 6.174686 5.212822 2.578756 3.087962 0.000000 2.482939 10.556133 3.655803 6.357655 4.774572 4.557817 5.779971 5.578366 2.889790 2.137837 7.692615 1.108480 2.175656 8.432464 8.547740 9.805553 9.890686 2.859603 3.299464 10.491069 4.199807 4.514449 4.879528 11.975335 5.472756 4.609196 4.193897 5.288277 5.533490 6.676823 6.376741 5.263496 3.802689 2.626597 3.050394 0.000000 3.340992 8.846728 2.605937 4.915210 3.570878 3.632646 4.264172 4.292536 2.611794 2.140736 6.171727 1.105354 2.168503 6.793957 7.131491 8.149408 8.416482 3.469201 2.631223 8.900352 4.629946 4.043474 4.864836 10.256853 4.503085 3.448463 3.546269 4.561550 3.848628 5.189625 5.221365 3.841804 3.696957 2.774437 2.632129 1.789209 0.000000 8.332988 2.509175 5.023211 2.757953 4.047676 5.127897 2.565779 4.079185 6.393889 6.936867 2.206325 7.228656 7.764125 1.092278 3.455841 2.143672 3.897166 8.975710 7.337445 3.428655 9.698916 8.207282 9.358070 3.969427 4.419995 4.404777 6.061519 5.453478 2.591336 2.083588 4.631330 4.210752 6.689301 7.128512 6.449932 8.110760 6.433697 0.000000 8.786735 5.313919 5.070524 2.728767 5.031307 3.933246 4.193758 2.763558 6.328221 7.596439 2.200931 7.912492 9.079775 3.445864 1.093577 3.909574 2.158433 10.344288 9.110105 3.444197 11.466707 10.368380 11.484298 6.195852 5.023480 6.067417 4.443742 3.862424 4.738362 4.583437 2.005411 3.406990 6.540577 6.477213 7.716819 8.309888 7.049723 4.382863 0.000000 0.991337 10.893760 4.034333 6.751413 4.450616 5.120331 5.949345 6.464000 2.682778 2.035066 8.143678 3.295211 3.979137 8.811403 9.089453 10.211219 10.441172 3.898242 5.243466 10.979784 5.103865 6.196768 6.142574 12.344666 4.514782 4.060479 5.247091 5.214205 6.201276 6.453640 7.276471 6.708477 2.426542 3.079064 2.363037 3.442788 4.115994 8.415054 8.886197 0.000000 11.117838 4.654878 7.348868 4.635202 7.066847 6.344834 5.927894 5.040280 8.682392 9.862218 3.447881 10.126463 11.161650 3.903103 2.159906 3.416372 1.096292 12.471329 10.991779 2.171111 13.491037 12.137274 13.344127 4.960719 7.044960 7.999239 6.874747 6.277808 6.339262 5.994484 4.384624 5.451231 8.876341 8.905482 9.852685 10.603463 9.202256 4.993421 2.465732 11.197918 0.000000 2.513686 11.948002 5.509865 8.218816 6.100954 6.754237 7.253208 7.801738 4.521369 3.068316 9.553150 2.754251 2.170731 10.037002 10.618996 11.432439 11.930163 1.094982 3.428383 12.334150 2.184389 3.919579 3.448978 13.399023 6.677178 5.464550 6.657101 7.312784 6.987505 7.872054 8.727805 7.572268 5.005996 4.691015 3.329912 2.774835 3.819314 9.474469 10.529178 3.228287 12.756371 0.000000 4.945910 8.738063 4.432701 5.962240 4.813439 5.532388 5.031313 5.709126 4.718195 3.849494 6.944378 2.750466 2.177379 7.131591 8.080365 8.370457 9.170650 3.435222 1.097412 9.333451 3.915133 2.177901 3.441799 10.090991 5.883600 4.340606 5.630643 6.511177 4.185585 5.723283 6.702475 5.017201 5.685935 5.099669 3.737501 3.545524 2.362862 6.518897 8.273463 5.691484 10.066329 4.334096 0.000000 12.000665 2.799363 8.285445 5.389260 7.646966 7.653743 6.251079 6.267549 9.708681 10.644902 3.971163 10.890676 11.666709 3.465602 3.451265 2.199292 2.182053 12.971180 11.261377 1.092909 13.801623 12.209105 13.455198 2.591569 7.712898 8.349857 8.370941 7.707060 6.483555 5.972739 5.988992 6.519279 9.921000 10.157808 10.390606 11.565221 9.961168 4.335110 4.334061 12.062789 2.499725 13.404608 10.313047 0.000000 4.907575 13.023260 7.537428 9.958140 7.876425 8.881826 8.812284 9.716784 6.783885 5.246123 11.177316 4.738112 3.452205 11.407995 12.368812 12.740585 13.587799 2.175949 3.914162 13.792269 1.096446 3.437405 2.179596 14.431999 8.544105 7.040072 8.871819 9.523161 8.346684 9.286588 10.716989 9.349984 7.278498 7.084773 5.127413 4.951997 5.599322 10.678256 12.434250 5.453929 14.494257 2.515046 5.011569 14.817252 0.000000 6.496910 10.140847 6.779265 8.180379 6.914794 7.980973 7.081588 8.119333 6.909299 5.733038 9.033341 4.731813 3.455287 8.941571 10.256216 10.066251 11.226132 3.920917 2.179098 11.172207 3.438694 1.096284 2.179790 11.408790 7.927614 6.196446 8.120216 8.911482 6.177710 7.536201 9.130050 7.419698 7.754816 7.355638 5.394636 5.419890 4.719932 8.152968 10.577366 7.189496 12.177431 5.015831 2.504866 12.074709 4.346322 0.000000 6.490675 12.234273 8.044317 9.946777 8.210685 9.383073 8.746251 9.851467 7.731480 6.271983 10.962891 5.471494 3.949035 10.945666 12.218918 12.152847 13.288047 3.447171 3.444361 13.290689 2.183889 2.181839 1.096084 13.550654 9.067618 7.341433 9.468339 10.187531 8.024746 9.149446 10.888842 9.294013 8.403966 8.146579 5.947257 5.954918 5.939915 10.120445 12.459464 7.104849 14.246931 4.356549 4.348371 14.236463 2.514226 2.514514 0.000000 12.709309 2.133460 9.181123 6.455974 8.403516 8.871876 6.889698 7.465696 10.630769 11.283136 5.144375 11.384557 11.876579 4.078464 5.178082 2.773898 4.217101 13.164168 11.218639 2.864261 13.779615 11.934713 13.212733 1.107793 8.660369 8.856943 9.628992 9.120719 6.816734 6.476421 7.466448 7.468168 10.948253 11.201504 10.868672 12.185361 10.451763 4.457513 6.201621 12.829662 4.753355 13.757395 10.258978 2.387154 14.802242 11.604407 13.850390 0.000000 12.689280 2.133054 9.226106 6.458686 8.269677 8.920204 6.863933 7.654752 10.607098 11.338871 5.159407 11.680184 12.241984 4.094274 5.193079 2.778967 4.229555 13.457442 11.729846 2.868477 14.126056 12.491588 13.680366 1.107739 8.302464 8.732117 9.793975 8.962947 7.047346 6.244538 7.647976 7.905065 10.740150 11.254469 10.860941 12.507700 10.837262 4.489469 6.206977 12.669341 4.760725 13.957090 10.853355 2.378266 15.098662 12.268689 14.347899 1.808366 0.000000 12.713752 2.048053 9.441412 6.892169 8.438157 9.373498 6.989332 8.113894 10.820064 11.324242 5.732961 11.536019 11.882101 4.419143 6.107693 3.331629 5.360372 13.072011 11.196178 3.955130 13.578006 11.782953 12.979120 1.100223 8.647729 8.708386 10.248663 9.585350 6.926575 6.340728 8.305442 8.173089 11.055229 11.536063 10.748388 12.440651 10.702745 4.430730 7.189756 12.757059 6.057081 13.686030 10.329403 3.685248 14.548372 11.429249 13.539597 1.805120 1.804913 0.000000 C20H26N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,17,18,19,15,20,5,6,7,8,12,14,9,13,11,10,16,3,4,1,2/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3/rA:50OONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s10;s12;s11;s11;s2s14;s15;s13;s13;s16s17;s18;s19;s21s22;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s14;s15;s1;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242547 0.0810429 0.0713948 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= 19306 NPrTT= 97602 LenC2= 15160 LenP2D= 46246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.89249506219 -1036.01019569151 -0.117700629320 -1036.23565947776 -0.225463786247 -1036.24742406276 -0.011764584999 -1036.25699329412 -0.009569231366 -1036.25794149356 -0.000948199437 -1036.25796606194 -0.000024568385 -1036.25797306964 -0.000007007701 -1036.25808297106 -0.000109901418 -1036.25808315960 -0.000000188539 -1036.25808347051 -0.000000310912 -1036.25808380736 -0.000000336851 -1036.25808381908 -0.000000011712 -1036.25808381949 -0.000000000411 -1036.25808381960 -0.000000000110 -1036.25808381963 -0.000000000032 -1036.25808382 16 1.030974923798e+03 -6.253372995843e+03 2.265641525590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591514. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.75D+02 1.10D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.21D+02 1.93D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.98D-01 5.91D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.56D-04 1.24D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.71D-08 1.05D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 9.59D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.49D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.511 14.428 246.692 -22.488 10.739 156.592 494.511 28.831 458.674 -57.576 32.043 275.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5445.500S 2018-03-24T22:20:04.000+01:00 -18.78343 -18.76235 -14.01160 -14.00004 -9.95499 -9.95307 -9.94472 -9.93988 -9.93016 -9.92913 -9.92735 -9.92729 -9.92636 -9.90356 -9.89998 -9.89667 -9.89573 -9.89512 -9.89424 -9.89033 -9.88956 -9.88919 -9.88817 -9.88753 -0.95826 -0.92833 -0.87391 -0.83879 -0.76607 -0.75940 -0.71262 -0.70338 -0.68602 -0.67739 -0.66183 -0.66061 -0.62727 -0.62434 -0.59268 -0.59216 -0.54675 -0.53819 -0.53217 -0.52510 -0.50936 -0.49884 -0.48409 -0.46597 -0.45012 -0.44449 -0.43434 -0.43116 -0.41821 -0.41693 -0.40947 -0.40932 -0.40506 -0.39785 -0.39278 -0.38867 -0.37569 -0.36971 -0.36467 -0.36250 -0.36061 -0.34847 -0.33671 -0.33182 -0.32662 -0.32365 -0.32279 -0.31703 -0.31581 -0.31144 -0.30487 -0.29815 -0.29050 -0.28504 -0.27588 -0.27290 -0.27175 -0.23760 -0.22339 -0.21426 -0.20791 -0.18640 -0.17692 -0.16134 -0.02769 -0.02601 -0.02324 -0.01188 0.03601 0.05029 0.06301 0.07673 0.09001 0.09308 0.09560 0.09814 0.10138 0.10290 0.10897 0.11342 0.12002 0.12280 0.12550 0.13068 0.13439 0.13896 0.14586 0.14681 0.14878 0.15661 0.15800 0.16071 0.16484 0.17026 0.17348 0.17550 0.17692 0.17875 0.18174 0.18750 0.19214 0.19842 0.20223 0.20489 0.20567 0.21665 0.22055 0.22717 0.23266 0.23443 0.23719 0.23919 0.24663 0.25243 0.27095 0.27905 0.28428 0.28615 0.29070 0.29572 0.29659 0.30191 0.30665 0.31020 0.31642 0.31918 0.32657 0.33643 0.34040 0.34418 0.34895 0.35235 0.35417 0.35822 0.36121 0.36577 0.36911 0.37689 0.37822 0.38703 0.39037 0.39448 0.39826 0.40319 0.40601 0.40863 0.41251 0.41962 0.42628 0.42935 0.43082 0.43821 0.43932 0.44729 0.44950 0.45607 0.46373 0.46990 0.47935 0.48829 0.49336 0.50171 0.50529 0.52108 0.52309 0.53266 0.53739 0.58130 0.58474 0.60286 0.61036 0.62221 0.62895 0.63560 0.64126 0.64526 0.64942 0.65997 0.66678 0.67674 0.69117 0.71233 0.73359 0.75150 0.76057 0.77273 0.78616 0.79411 0.80054 0.83239 0.83975 0.84508 0.86400 0.87845 0.88873 0.89814 0.91903 0.92309 0.92587 0.93104 0.94104 0.95822 0.96108 0.97157 0.98333 0.98479 0.99440 1.00656 1.01437 1.03769 1.04443 1.04619 1.05061 1.05595 1.07197 1.07764 1.09502 1.10676 1.11664 1.12201 1.13339 1.15215 1.15582 1.16566 1.18427 1.19184 1.22737 1.23214 1.24140 1.26282 1.28854 1.30381 1.30971 1.33819 1.36659 1.37414 1.44296 1.48471 1.49774 1.52707 1.55806 1.58255 1.70139 1.79467 22.30268 22.33520 22.49434 22.51865 22.53182 22.55613 22.56145 22.56622 22.56984 22.59340 22.61641 22.64702 22.65504 22.65622 22.67442 22.68883 22.70508 22.72793 22.78864 22.79108 31.53423 31.57250 41.50695 41.56713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460487 -0.279362 -0.089468 -0.180473 -0.369836 -0.359528 -0.404398 -0.382315 -0.388697 -0.064005 0.507078 -0.558865 0.470384 -0.518754 -0.412395 0.343225 -0.215023 -0.380208 -0.454307 -0.404054 -0.232043 -0.220991 -0.248342 -0.536041 0.190562 0.210033 0.212506 0.188831 0.210287 0.221733 0.206917 0.214944 0.179640 0.220467 0.211435 0.221212 0.231943 0.257254 0.217642 0.334855 0.215615 0.275602 0.230878 0.239928 0.220821 0.221558 0.224520 0.219650 0.219106 0.240967 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.125632 -0.279362 -0.089468 -0.180473 0.030759 0.041809 0.027621 0.039546 0.011410 0.147430 0.507078 -0.105710 0.470384 -0.261500 -0.194753 0.343225 0.000592 -0.104606 -0.223429 -0.164126 -0.011222 0.000567 -0.023822 0.143681 0.00000 8.25490317e-01 -4.22767966e-01 3.57204173e-01 3.19511424e+02 1.44283038e+01 2.46692112e+02 -2.24875165e+01 1.07387845e+01 1.56592341e+02 -9.3655 -4.3377 -0.0008 0.0002 0.0005 5.7152 12.9147 15.4372 25.7475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4125 14.8859 25.6733 35.9742 51.3068 61.7058 72.9797 92.1819 105.0998 135.3289 149.3631 194.0775 210.0171 217.3680 237.1661 257.3599 259.5607 261.8032 282.1360 293.1182 296.6189 317.3754 361.9915 384.4995 396.1758 405.6421 423.6732 444.7922 453.9115 469.8067 495.9816 501.0627 546.8468 559.1088 597.9657 607.2101 617.8998 636.9087 684.0177 694.1101 706.4332 749.6586 755.1684 779.3665 804.8173 813.2715 832.1506 841.3109 843.7904 853.1687 857.2659 889.7486 922.5590 941.0864 949.4740 952.8062 977.5392 979.1572 989.8843 995.1890 998.6335 1005.6392 1024.7437 1028.3476 1046.1375 1051.7821 1059.9577 1075.1469 1081.9283 1092.4150 1096.5319 1111.9513 1142.7238 1147.5187 1152.2200 1165.2623 1170.6240 1175.5881 1178.4877 1187.6994 1193.1062 1207.4440 1214.4777 1232.7030 1250.3538 1255.6699 1281.1011 1298.7669 1300.5104 1302.5921 1316.1013 1330.3809 1342.8663 1349.1325 1355.6544 1365.5605 1375.0795 1379.0126 1381.7318 1394.0793 1397.0178 1433.0594 1437.9416 1450.3806 1452.0586 1457.0785 1459.0973 1463.2161 1464.5785 1466.3087 1473.5526 1475.0501 1483.7385 1491.8460 1577.0726 1591.1538 1614.4423 1623.7296 2826.0522 2854.8879 2867.6771 2909.0576 2919.5902 2956.2698 2963.1708 2984.7970 3029.2563 3037.8488 3042.4110 3046.2482 3054.8210 3057.1282 3092.1662 3112.0730 3119.7393 3121.5696 3128.3127 3135.5730 3151.7352 3160.1173 3163.3111 3173.9640 3179.4479 3549.6792 4.8654 4.7514 3.8309 4.0990 3.1765 4.4038 3.8289 3.7719 4.3393 4.0638 4.1186 1.7444 3.4194 3.0719 3.1713 1.9138 2.3610 2.6201 1.4141 2.7407 2.8916 2.3250 3.6640 2.2560 3.4784 2.8344 2.5736 2.9083 3.0196 3.1227 3.8113 3.1870 5.0469 4.6624 3.9875 3.3402 6.2285 2.8959 1.7617 4.0799 1.8521 1.8744 1.5712 3.7332 3.0291 4.0731 1.5251 2.6901 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