Gaussian 09 GINC-KIMIK2023 CBGUSER 000131921 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,20,21,22,23,16,17,18,19,9,7,11,12,13,15,6,8,10,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s5s7;s1s4s6;s6;s8;s11;s2s3s8;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s2;s6;s7;s7;s8;s9;s9;s5;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2223.inp" -scrdir="/scratch/" chk=000131921.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 10 14 26 14 7 8 10 6 9 33 10 11 27 9 28 29 12 14 30 31 32 13 34 35 15 36 37 16 17 18 19 20 38 21 39 22 40 23 41 24 42 24 43 25 44 25 45 46 47 48 49 50 1.2298 1.3624 1.4312 1.2267 1.4553 1.4526 1.3972 1.4608 1.4626 1.0176 1.5297 1.5257 1.0985 1.5282 1.0971 1.0937 1.5359 1.523 1.0982 1.0955 1.0963 1.5039 1.0984 1.0992 1.5121 1.0986 1.0968 1.3888 1.3887 1.3848 1.3847 1.395 1.0864 1.395 1.0863 1.3951 1.0861 1.395 1.0851 1.3951 1.0862 1.3949 1.086 1.395 1.086 1.395 1.086 1.086 1.0861 1.0942 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 6 6 9 5 5 5 10 10 11 4 4 4 9 9 28 4 4 4 12 12 14 5 5 5 7 7 31 1 1 4 6 6 6 13 13 34 8 8 8 15 15 36 11 11 16 2 2 3 12 12 18 13 13 20 13 13 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 48 48 49 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 26 26 26 26 8 10 10 9 33 33 10 11 27 11 27 27 9 28 29 28 29 29 12 14 30 14 30 30 7 31 32 31 32 32 4 6 6 13 34 35 34 35 35 15 36 37 36 37 37 16 17 17 3 8 8 18 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 24 43 43 25 44 44 25 45 45 21 46 46 23 47 47 48 49 50 49 50 50 115.732 118.3432 119.3948 121.8605 113.1356 111.5299 109.1887 107.3163 109.4778 110.9518 111.5399 107.762 109.7666 111.595 106.9676 111.8533 108.6169 109.9329 107.7033 111.3255 112.3738 107.6785 112.0047 108.6121 104.4563 114.0419 107.5185 110.1077 109.4741 108.9247 106.4986 124.7157 122.4184 112.8343 111.6205 110.8709 111.4488 107.8412 110.3166 104.4528 114.6885 110.1288 111.7591 107.2114 108.8011 103.5758 119.5727 119.5443 120.8831 125.2029 112.1688 122.6226 119.2804 119.251 121.4686 119.5579 121.0602 119.3817 119.5567 121.2733 119.1663 119.2696 121.2583 119.4719 119.2645 121.3892 119.3455 120.0092 120.002 119.9888 120.0157 119.996 119.9881 119.9977 120.0046 119.9977 120.006 119.9941 119.9999 119.9775 120.0086 120.0139 119.9937 119.9992 120.0072 110.2512 108.1075 110.2375 108.7208 110.7387 108.7166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 14 14 14 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 9 9 9 33 33 33 6 6 6 33 33 33 5 5 11 11 27 27 5 5 5 10 10 10 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 14 14 14 30 30 30 4 4 12 12 30 30 6 6 34 34 35 35 8 8 36 36 37 37 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 13 13 38 38 13 13 39 39 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 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 14 14 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 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 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 8 48 49 50 9 28 29 9 28 29 12 14 30 12 14 30 1 6 1 6 10 11 27 10 11 27 7 31 32 7 31 32 1 4 1 4 1 4 13 34 35 13 34 35 13 34 35 5 31 32 5 31 32 5 31 32 15 36 37 15 36 37 15 36 37 2 3 2 3 2 3 16 17 16 17 16 17 18 19 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 25 44 25 44 25 45 25 45 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 47 0.0014 179.1476 61.2819 -179.9953 -61.2854 142.7498 -98.582 19.1223 -44.3852 74.283 -168.0127 -69.0793 57.481 171.9716 118.2408 -115.1989 -0.7082 -174.7607 3.2293 -2.1556 175.8343 -62.6024 176.1863 54.8848 173.8384 52.627 -68.6745 21.8666 143.4419 -100.9195 146.7044 -91.7203 23.9183 -131.879 50.0782 -11.9742 169.983 108.5712 -69.4716 -81.3674 158.3791 42.4804 160.011 39.7574 -76.1412 40.6474 -79.6061 164.4953 30.7236 -89.7642 154.1526 -86.9564 152.5559 36.4727 155.4311 34.9433 -81.1398 -75.9932 162.9864 48.4373 157.2442 36.2238 -78.3253 42.3962 -78.6241 166.8268 175.6005 -5.2278 -58.2054 120.9663 59.1608 -121.6675 -90.0078 89.9989 32.0079 -147.9854 145.5079 -34.4854 -90.0075 90.0042 32.6021 -147.3862 144.0125 -35.9757 179.9848 0.1524 -0.022 -179.8544 -179.9959 0.7135 0.0109 -179.2797 179.997 0.1813 -0.015 -179.8307 179.9997 0.3359 0.0117 -179.6521 0.0108 -179.9547 179.8459 -0.1195 0.0115 -179.8384 179.3171 -0.5328 -0.0009 -179.9393 179.8181 -0.1202 0.0075 -179.945 179.6783 -0.2743 0.0113 179.9678 179.9768 -0.0667 -0.0225 -179.979 179.8274 -0.1291 0.0198 -179.9929 179.9582 -0.0545 -0.0232 179.9895 179.9294 -0.0579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17468 LenP2D= 53555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.66D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00242 0.00322 0.00465 0.00528 0.00710 0.00915 0.01116 0.01278 0.01284 0.01357 0.01603 0.01624 0.01749 0.02144 0.02155 0.02155 0.02155 0.02155 0.02156 0.02157 0.02158 0.02167 0.02181 0.02184 0.02197 0.02203 0.02214 0.02220 0.02241 0.02274 0.02903 0.03715 0.04008 0.04171 0.04231 0.04618 0.04747 0.05095 0.05330 0.05387 0.05568 0.05618 0.06096 0.06164 0.06941 0.06954 0.08566 0.08716 0.09022 0.09221 0.09444 0.10245 0.10758 0.11178 0.12418 0.12758 0.12909 0.15252 0.15544 0.15930 0.15954 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16023 0.16030 0.16058 0.19163 0.19757 0.20108 0.21628 0.21928 0.21987 0.21999 0.22006 0.22074 0.22325 0.22917 0.23373 0.23708 0.24529 0.24927 0.25016 0.25120 0.26172 0.26903 0.27940 0.28397 0.28777 0.29317 0.29614 0.30790 0.31276 0.32362 0.32518 0.33755 0.33857 0.33889 0.33988 0.34027 0.34067 0.34121 0.34178 0.34317 0.34330 0.34349 0.34449 0.34550 0.35190 0.35228 0.35260 0.35266 0.35269 0.35275 0.35278 0.35282 0.35386 0.35541 0.36304 0.37104 0.38707 0.40803 0.42311 0.42362 0.42835 0.43046 0.44488 0.44876 0.46414 0.46440 0.46473 0.46519 0.47291 0.47365 0.47935 0.49930 0.51552 0.87490 0.92384 RFO step: Lambda=-2.48558201D-08. 1 2 3 0.00205198 0.00000228 0.00000000 0.00000130 0.00000008 0.00000008 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.39678 2.63633 2.80547 2.36484 2.79865 2.77699 2.62959 2.79777 2.79452 1.93830 2.91259 2.92905 2.12188 2.92135 2.09005 2.08311 2.96076 2.90718 2.09657 2.09699 2.10269 2.87431 2.08640 2.08659 2.87671 2.08459 2.09294 2.68495 2.68279 2.68158 2.68103 2.66829 2.07402 2.67340 2.07343 2.66997 2.07366 2.66908 2.06968 2.67467 2.07136 2.67119 2.07135 2.67163 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2.11097 2.07954 2.09255 2.11099 2.08288 2.08931 2.10703 2.09364 2.08244 2.09732 2.09247 2.09336 2.09667 2.09176 2.09475 2.09533 2.09247 2.09538 2.09978 2.08848 2.09492 2.08554 2.09845 2.09916 2.08538 2.09864 2.09917 1.91996 1.82807 1.92447 1.94124 1.90654 1.94262 0.02995 -3.08499 1.05669 -3.13881 -1.04718 2.38399 -1.76132 0.26843 -0.92051 1.21737 -3.03607 -1.20779 1.01490 3.01472 2.09737 -1.96313 0.03670 -2.97288 0.16491 0.00945 -3.13595 -0.93688 -3.06218 1.12629 2.97068 0.84538 -1.24933 0.20468 2.31409 -1.89091 2.56218 -1.61159 0.46660 -2.40909 0.73634 -0.28949 2.85594 1.74412 -1.39364 -1.15310 2.99272 0.98288 3.01696 0.87960 -1.13025 0.99524 -1.14212 3.13122 0.69379 -1.41619 2.84346 -1.42847 2.74474 0.72121 2.80380 0.69382 -1.32971 -1.28964 2.87880 0.86038 2.79057 0.67582 -1.34259 0.74350 -1.37125 2.89352 -3.13682 0.03267 -0.90968 2.25981 1.15610 -1.95759 -1.34268 1.77975 0.75560 -2.40516 2.83760 -0.32315 -1.76466 1.36113 0.32493 -2.83247 2.38982 -0.76759 3.11944 -0.03739 -0.00353 3.12282 -3.11965 0.03910 0.00320 -3.12123 3.12634 -0.01551 0.00004 3.14138 -3.12544 0.00226 0.00054 3.12825 0.00028 3.13372 -3.12601 0.00744 0.00039 -3.13512 3.12470 -0.01082 0.00017 3.14022 -3.14117 -0.00112 -0.00134 3.13694 -3.12914 0.00914 0.00338 3.13654 -3.13006 0.00310 -0.00371 -3.13687 3.13180 -0.00136 -0.00096 -3.14136 -3.14100 0.00178 0.00154 -3.14125 -3.13673 0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.009468 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.710682e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 10 14 26 14 7 8 10 6 9 33 10 11 27 9 28 29 12 14 30 31 32 13 34 35 15 36 37 16 17 18 19 20 38 21 39 22 40 23 41 24 42 24 43 25 44 25 45 46 47 48 49 50 1.2683 1.3951 1.4846 1.2514 1.481 1.4695 1.3915 1.4805 1.4788 1.0257 1.5413 1.55 1.1229 1.5459 1.106 1.1023 1.5668 1.5384 1.1095 1.1097 1.1127 1.521 1.1041 1.1042 1.5223 1.1031 1.1075 1.4208 1.4197 1.419 1.4187 1.412 1.0975 1.4147 1.0972 1.4129 1.0973 1.4124 1.0952 1.4154 1.0961 1.4135 1.0961 1.4138 1.096 1.4138 1.0959 1.0958 1.0959 1.1027 1.0986 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 6 6 9 5 5 5 10 10 11 4 4 4 9 9 28 4 4 4 12 12 14 5 5 5 7 7 31 1 1 4 6 6 6 13 13 34 8 8 8 15 15 36 11 11 16 2 2 3 12 12 18 13 13 20 13 13 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 48 48 49 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 26 26 26 26 8 10 10 9 33 33 10 11 27 11 27 27 9 28 29 28 29 29 12 14 30 14 30 30 7 31 32 31 32 32 4 6 6 13 34 35 34 35 35 15 36 37 36 37 37 16 17 17 3 8 8 18 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 24 43 43 25 44 44 25 45 45 21 46 46 23 47 47 48 49 50 49 50 50 115.6965 121.3841 118.7762 119.1892 117.9224 112.0485 114.5248 109.4574 110.0691 112.6794 110.6216 106.4214 107.5283 111.2333 109.1814 109.172 110.7209 109.7191 106.6967 113.1151 110.5105 105.4947 112.645 108.1897 106.3721 110.3423 109.6868 112.66 109.6188 107.4283 107.0048 122.9992 123.626 113.3743 112.0093 107.3864 107.7285 111.2843 111.0254 107.1795 112.7656 107.3517 108.6052 109.8778 110.7882 107.2437 120.5466 121.1558 118.2887 122.9475 110.3101 126.7223 119.79 121.7262 118.4776 120.9686 119.2816 119.744 120.9514 119.1477 119.8935 120.952 119.3397 119.7082 120.7259 119.9525 119.317 120.1691 119.8884 119.9408 120.1303 119.8475 120.0213 120.0541 119.8877 120.0581 120.3078 119.6619 120.03 119.4912 120.2328 120.2742 119.4825 120.2447 120.2728 110.0078 104.7423 110.2651 111.2262 109.2297 111.3051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 14 14 14 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 9 9 9 33 33 33 6 6 6 33 33 33 5 5 11 11 27 27 5 5 5 10 10 10 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 14 14 14 30 30 30 4 4 12 12 30 30 6 6 34 34 35 35 8 8 36 36 37 37 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 13 13 38 38 13 13 39 39 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 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 14 14 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 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 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 3 8 48 49 50 9 28 29 9 28 29 12 14 30 12 14 30 1 6 1 6 10 11 27 10 11 27 7 31 32 7 31 32 1 4 1 4 1 4 13 34 35 13 34 35 13 34 35 5 31 32 5 31 32 5 31 32 15 36 37 15 36 37 15 36 37 2 3 2 3 2 3 16 17 16 17 16 17 18 19 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 25 44 25 44 25 45 25 45 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 1.7104 -176.7601 60.5387 -179.8419 -59.9975 136.6024 -100.9139 15.382 -52.7191 69.7646 -173.9395 -69.2034 58.1438 172.7268 120.1557 -112.4971 2.0859 -170.3473 9.4099 0.5393 -179.7035 -53.6092 -175.3947 64.5928 170.2131 48.4276 -71.5849 11.6421 132.5044 -108.4201 146.7781 -92.3597 26.7159 -138.0587 42.1857 -16.6059 163.6385 99.9061 -79.8494 -66.1119 171.4191 56.266 172.7971 50.3282 -64.825 56.9727 -65.4962 179.3507 39.7949 -81.1079 162.9595 -81.7957 157.3014 41.3688 160.6946 39.7918 -76.1408 -73.8729 164.9661 49.3156 159.9092 38.7481 -76.9024 42.6146 -78.5464 165.8031 -179.7515 1.8497 -52.1456 129.4557 66.2201 -112.1786 -76.8877 102.0079 43.3352 -137.7692 162.6322 -18.4722 -100.9713 78.1136 18.7415 -162.1736 137.0634 -43.8518 178.7209 -2.1549 -0.2058 178.9184 -178.7302 2.2564 0.1897 -178.8237 179.1138 -0.9019 -0.0007 179.9837 -179.0631 0.1493 0.0333 179.2458 0.0136 179.5461 -179.1066 0.4259 0.0188 -179.6354 179.0248 -0.6294 0.0111 179.9232 -179.9732 -0.0611 -0.0767 179.7342 -179.2941 0.5168 0.1986 179.7176 -179.3338 0.1853 -0.2145 -179.7333 179.4392 -0.0797 -0.0536 -179.9864 -179.9655 0.1017 0.0862 -179.981 -179.724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,16,17,18,19,9,7,11,12,13,15,6,8,10,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s5s7;s1s4s6;s6;s8;s11;s2s3s8;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s2;s6;s7;s7;s8;s9;s9;s5;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.802032 0.000000 4.358532 2.299537 0.000000 2.328401 3.672060 2.756904 0.000000 3.440844 6.405752 5.090120 2.753467 0.000000 2.422656 5.946630 4.605021 2.439443 1.460759 0.000000 3.617812 4.308413 2.834705 1.455301 2.509129 2.709867 0.000000 2.873279 2.396149 2.416394 1.452637 4.152205 3.818856 2.497064 0.000000 4.084251 5.769036 4.347337 2.467874 1.462568 2.439629 1.528212 3.725016 0.000000 1.229759 4.652968 3.762620 1.397178 2.409147 1.529699 2.462927 2.490966 2.887496 0.000000 2.786925 7.135433 5.955609 3.768125 2.438800 1.525674 4.224105 5.012002 3.769730 2.526140 0.000000 3.943869 2.924362 3.496581 2.468171 4.666117 4.755628 3.111295 1.535893 4.058930 3.552074 5.928239 0.000000 4.205626 8.305384 6.838310 4.935196 3.140378 2.506013 5.065953 6.271279 4.410516 3.833414 1.503871 7.224274 0.000000 3.927012 1.362373 1.226746 2.472655 5.150200 4.697585 3.016756 1.523018 4.506817 3.533697 5.973934 2.536033 7.070302 0.000000 3.940767 4.152232 4.865955 3.175797 4.810206 4.991601 4.013005 2.566209 4.544791 3.808190 5.877336 1.512085 7.274086 3.867392 0.000000 4.763422 8.631998 7.043105 5.589955 4.230311 3.322893 5.728465 6.850588 5.318320 4.502144 2.500412 7.993983 1.388830 7.418091 8.197024 0.000000 5.257504 9.264267 7.754296 5.712963 3.363411 3.322341 5.617552 7.112811 4.616796 4.755416 2.499935 7.869305 1.388694 7.993754 7.828649 2.416036 0.000000 4.479913 4.437179 5.658292 4.241292 6.000719 6.003579 5.262444 3.379442 5.870716 4.688437 6.710470 2.500439 8.176562 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7.154615 11.055803 9.385331 7.551692 5.221144 5.144403 7.307715 8.970140 6.385565 6.626854 4.375234 9.840973 2.854409 9.720157 9.766305 2.450660 2.450931 10.837089 8.850976 1.415376 1.413533 11.069800 9.129742 0.000000 5.280639 6.804460 7.671619 5.459307 6.108802 6.323747 6.393618 5.176817 6.304101 5.484092 6.496114 4.372815 7.735582 6.612172 2.850772 9.016112 7.847277 2.448623 2.451377 10.194428 9.177097 1.413766 1.413815 10.271292 0.000000 5.904879 1.484592 2.734819 4.908661 7.590415 7.083895 5.384430 3.787416 6.896814 5.826686 8.289478 4.315374 9.523117 2.438522 5.628371 9.810933 10.591079 5.963288 6.805981 11.071035 11.771685 7.328945 8.029222 11.994353 8.262768 0.000000 3.037394 6.084100 4.413389 2.849297 2.175935 1.122852 2.843610 4.202944 2.899998 2.148212 2.170619 5.370923 2.744404 4.737907 5.772184 2.958846 3.892971 6.907688 5.427609 4.178191 4.887772 7.625459 6.311764 5.008280 7.365794 6.986557 0.000000 3.967954 4.592018 2.705566 2.119650 2.931246 2.872253 1.106008 3.157785 2.196131 2.831757 4.403911 4.108662 5.105296 3.223542 5.067654 5.372671 5.974159 6.345588 5.079370 6.404672 6.920003 7.399047 6.343082 7.113028 7.402364 5.358374 2.539795 0.000000 4.450187 4.037508 2.919284 2.116772 3.410196 3.809865 1.102335 2.634812 2.180583 3.378137 5.319550 2.905542 6.190474 2.914063 3.978980 6.749939 6.834354 5.308376 4.107920 7.798283 7.873756 6.432143 5.480099 8.312782 6.508439 4.984710 3.932933 1.771710 0.000000 2.245812 2.678756 3.114853 2.064339 4.584088 3.978014 3.443897 1.109456 4.496719 2.449238 4.858314 2.184238 6.302731 2.135373 2.676664 6.989474 7.224779 3.256069 3.485029 8.361838 8.562410 4.351209 4.523101 9.070027 4.890523 4.046353 4.422002 3.947988 3.691341 0.000000 4.668190 5.988151 5.082235 2.928898 2.126933 3.336392 2.184762 3.927371 1.109678 3.536048 4.506299 3.843956 5.140667 4.889563 4.054654 6.040784 5.321114 5.454421 3.338174 6.942269 6.326716 6.142047 4.367026 7.072085 5.693496 7.163551 3.904591 3.081074 2.397625 4.688993 0.000000 5.151543 6.488832 4.963624 3.416110 2.166284 3.221561 2.158316 4.652447 1.112697 3.888541 4.504375 5.016118 4.766587 5.212297 5.543409 5.295977 5.076296 6.952683 4.987610 6.022951 5.832028 7.743832 6.037137 6.268634 7.352746 7.424248 3.279670 2.388299 2.596841 5.458952 1.786527 0.000000 4.396685 7.437228 6.072094 3.773073 1.025704 2.093829 3.346349 5.195672 2.120877 3.376123 2.633293 5.732485 2.643191 6.142371 5.742896 3.550888 2.752017 7.000743 4.845157 4.331188 3.705112 7.452996 5.472867 4.399251 6.785164 8.555030 2.576430 3.637056 4.232867 5.590595 2.689560 2.378511 0.000000 2.531631 7.046573 5.977080 4.033749 3.412305 2.155029 4.746761 5.066378 4.665309 2.668343 1.104074 6.172940 2.179829 5.934863 6.050006 2.777525 3.382467 6.830014 5.595915 4.149864 4.579807 7.172722 6.005464 4.890938 6.795821 8.097637 2.498125 4.781524 5.804237 4.736535 5.352105 5.334216 3.678753 0.000000 2.932160 7.341946 6.500249 3.966644 2.673577 2.159620 4.583166 5.056001 4.058996 2.792225 1.104176 5.759364 2.176658 6.252110 5.320110 3.454371 2.682224 6.156174 4.509254 4.630485 4.088057 6.296914 4.694447 4.888048 5.633032 8.585862 3.074506 4.968556 5.558183 4.850683 4.443797 4.836112 2.858694 1.777172 0.000000 4.700320 2.390309 3.803166 3.434831 5.812148 5.801514 4.122642 2.168529 5.129532 4.497003 6.912769 1.103116 8.254173 2.642574 2.162447 9.047308 8.943340 2.635430 3.450159 10.332430 10.243836 4.039816 4.611796 10.882099 4.852086 3.722515 6.278735 4.860720 3.635091 2.608790 4.866637 5.964748 6.810670 7.058733 6.761952 0.000000 4.591119 3.437115 3.767372 2.704433 4.535182 4.897014 2.873643 2.188295 3.616052 3.945787 6.151460 1.107536 7.313010 2.958811 2.177330 8.145342 7.852409 3.364846 2.794535 9.319876 9.066827 4.567450 4.162505 9.740874 4.890425 4.702429 5.399854 3.796490 2.253832 3.081340 3.214153 4.381253 5.464919 6.551196 6.025979 1.779842 0.000000 4.690679 8.406634 6.711044 5.423617 4.249206 3.261192 5.525645 6.665480 5.334111 4.374297 2.753655 7.908570 2.179143 7.133727 8.114816 1.097525 3.433851 9.092931 7.642950 2.176232 3.918299 9.592229 8.226770 3.443028 9.195002 9.180783 2.691162 5.091557 6.607933 6.614090 6.291840 5.495429 4.070756 2.618471 3.793898 8.795644 8.042242 0.000000 5.296543 9.384113 8.293663 5.752540 3.369229 3.664306 5.835340 7.025799 4.731519 4.843418 2.762780 7.522214 2.176397 8.194349 7.045574 3.432822 1.097210 7.999608 5.921032 3.917565 2.180020 7.997736 5.913005 3.443789 7.031308 10.611295 4.316132 6.170045 6.760346 7.048386 5.003110 5.113464 2.758178 3.670806 2.438538 8.603266 7.505029 4.340298 0.000000 5.047485 4.062975 5.743445 4.782845 6.836124 6.709930 5.849915 3.633784 6.564339 5.328788 7.395159 2.737455 8.850857 4.497820 2.178014 9.821953 9.436484 1.097332 3.433619 11.160795 10.824993 2.176490 3.914525 11.621373 3.440827 5.350557 7.424041 6.679577 5.638260 3.327978 6.183626 7.570361 7.795016 7.422177 6.956189 2.383049 3.647257 9.636307 8.922884 0.000000 3.966437 5.507146 5.432688 2.911773 3.141832 3.821994 3.270938 3.325819 2.938964 3.336362 4.615015 2.787619 5.684750 4.736202 2.182648 6.836124 5.884054 3.435777 1.095229 7.941914 7.139483 3.917512 2.170098 8.078958 3.438010 6.921192 4.749918 4.347292 3.426014 3.718339 2.266285 3.945498 3.904983 5.259316 4.122585 3.819134 2.669606 7.037517 5.287655 4.345028 0.000000 7.105917 10.717366 8.847927 7.589318 5.819472 5.308045 7.373951 8.939140 6.849281 6.658430 4.730804 10.075818 3.454730 9.388835 10.254112 2.176624 3.916541 11.314646 9.595020 1.096117 3.438001 11.737031 10.085494 2.180230 11.163976 11.440103 4.758362 6.885528 8.403838 9.003333 7.762709 6.686657 5.237123 4.869617 5.589263 11.020268 10.048093 2.502725 5.013600 11.941946 8.856279 0.000000 7.523638 11.503830 10.104801 7.830542 5.212554 5.567536 7.610703 9.214062 6.391692 6.978900 4.739216 9.777769 3.455335 10.221570 9.432503 3.916948 2.178616 10.458475 8.290049 3.438840 1.096112 10.476122 8.307213 2.179432 9.462829 12.621070 5.836605 7.719642 8.525821 9.330669 6.760185 6.376332 4.296615 5.511602 4.776502 10.869897 9.625134 5.014347 2.507091 11.376742 7.541514 4.346562 0.000000 6.024394 6.479801 7.930620 6.335483 7.694260 7.652823 7.451243 5.565471 7.754606 6.485891 7.913250 4.721723 9.303495 6.726606 3.453501 10.466068 9.633139 2.177318 3.918383 11.748348 11.013767 1.095994 3.437640 12.001903 2.179940 7.797023 8.577566 8.381301 7.425781 5.082614 7.234235 8.824644 8.503499 7.973415 7.174516 4.720602 5.494435 10.457640 8.918025 2.502846 5.013502 12.642110 11.403451 0.000000 5.150437 7.462744 7.699992 5.065914 4.720229 5.301286 5.647176 5.361869 5.058259 4.975459 5.405695 4.742028 6.366027 6.880112 3.449274 7.731823 6.194878 3.913080 2.174390 8.747269 7.422860 3.437358 1.095907 8.616900 2.179610 8.940026 6.399673 6.663901 5.912797 5.341091 4.374987 6.001224 5.171110 6.012422 4.482207 5.576376 4.889509 8.124188 5.280780 5.010411 2.491047 9.778439 7.582627 4.346352 0.000000 8.244937 12.080817 10.344745 8.585980 6.207239 6.203011 8.259071 10.017551 7.295643 7.699421 5.471055 10.875350 3.950229 10.731297 10.813605 3.444278 3.445318 11.900882 9.869987 2.183124 2.181907 12.119935 10.128396 1.095826 11.285806 12.986154 6.013600 8.023432 9.235294 10.145947 7.964811 7.073171 5.334109 5.966740 5.964441 11.920106 10.730780 4.348254 4.350449 12.695648 9.070715 2.514222 2.514393 13.055792 9.567866 0.000000 6.075745 7.859197 8.732010 6.454150 6.859884 7.085353 7.381985 6.235452 7.175507 6.352282 7.067677 5.468653 8.228582 7.679674 3.946632 9.554112 8.215244 3.442969 3.444980 10.680918 9.501877 2.181829 2.182175 10.662723 1.095860 9.309642 8.161977 8.384756 7.541688 5.889085 6.547823 8.206510 7.441130 7.360781 6.112571 5.926423 5.967524 9.800317 7.326139 4.347001 4.341962 11.680351 9.698973 2.514704 2.514712 11.648302 0.000000 5.786882 2.130741 2.732590 5.089883 7.714714 7.021884 5.628904 4.124186 7.164644 5.808966 8.145039 4.967252 9.342134 2.730866 6.219228 9.499134 10.506153 6.560524 7.328498 10.751519 11.654862 7.876231 8.526073 11.770096 8.773399 1.102657 6.805160 5.432922 5.414083 4.224332 7.576919 7.671341 8.649182 7.832016 8.540881 4.517881 5.420903 8.772824 10.620833 5.984943 7.409849 11.039810 12.563076 8.335351 9.403561 12.750248 9.799031 0.000000 6.597669 2.059405 3.798983 5.732398 8.460906 7.973611 6.297722 4.465668 7.771798 6.635142 9.124084 4.741208 10.418849 3.315582 5.931839 10.766831 11.463733 6.030846 7.222048 12.055346 12.685312 7.359004 8.363297 12.960692 8.429181 1.098648 7.957203 6.370501 5.842011 4.602272 7.938355 8.350247 9.449018 8.906698 9.337265 3.941159 5.206298 10.145195 11.422764 5.255169 7.473518 12.449765 13.515263 7.689851 9.339579 13.969810 9.442924 1.816612 0.000000 6.459215 2.134089 2.707821 5.116888 7.652630 7.288541 5.285675 4.161645 6.788508 6.175435 8.613415 4.591597 9.749074 2.730969 6.030980 9.991288 10.778929 6.532129 7.126169 11.182171 11.894880 7.934029 8.429280 12.083066 8.789342 1.102804 7.112853 5.182058 4.741002 4.663831 7.055117 7.171946 8.575396 8.523464 8.962297 4.057697 4.721860 9.388504 10.828191 5.995573 7.108957 11.522687 12.726854 8.477995 9.289564 13.035859 9.863825 1.798064 1.817589 0.000000 0.2909920 0.1145173 0.0910139 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= 292 292 292 292 292 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17443 LenP2D= 53381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.03D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.79775983472 -1147.73992455234 0.057835282376 -1148.10191499073 -0.361990438392 -1148.17364752112 -0.071732530388 -1148.28036064707 -0.106713125956 -1148.28454032143 -0.004179674355 -1148.28487503455 -0.000334713124 -1148.28498113812 -0.000106103570 -1148.28499227075 -0.000011132627 -1148.28489613106 0.000096139687 -1148.28490350166 -0.000007370592 -1148.28489921533 0.000004286321 -1148.28490447318 -0.000005257842 -1148.28490466063 -0.000000187458 -1148.28490466511 -0.000000004480 -1148.28490466525 -0.000000000135 -1148.28490466528 -0.000000000028 -1148.28490467 17 1.144287503606e+03 -7.274178510541e+03 2.683073826649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31723021e-01 -8.34361353e-01 1.16769035e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017488128 0.009760532 -0.046382930 0.011227172 0.020316750 -0.007764272 -0.018556880 -0.036341787 0.010140431 0.003231870 0.003939449 -0.006760682 0.002712489 0.004018465 0.003155396 0.005108070 0.011736533 -0.005862432 -0.019470694 -0.007062782 -0.000114832 0.006515032 0.006477713 -0.009950870 0.006515077 0.009880529 0.016749806 -0.007428555 -0.015542131 0.036139551 -0.004922431 0.000671540 -0.015052901 0.020536484 0.004076780 0.005612867 0.026460194 0.008907689 -0.004929817 -0.006048554 0.028869871 0.003043193 -0.006834237 -0.033902730 0.010441384 -0.007098958 -0.012003103 -0.005904405 -0.008527183 0.007027010 0.011025070 0.010582955 0.005001244 -0.012732985 -0.009250698 0.013017073 0.006976980 -0.005277375 -0.009784354 -0.005628692 -0.006497135 0.006625586 0.009188458 0.008355302 0.002773381 -0.009384974 -0.007494004 0.008701809 0.005575570 -0.013080165 -0.002067567 0.003373112 0.000489019 0.012643462 -0.003343831 0.010765607 -0.022260429 -0.001847972 -0.006342400 -0.012915285 -0.003280634 0.000178001 -0.008001140 0.004189844 0.003934576 -0.000864103 0.000571019 -0.001270967 0.006702534 -0.005784261 0.005800890 0.004945146 0.005760392 -0.001871136 -0.009035630 0.008263016 -0.009973606 0.005528208 -0.000074561 0.006584541 -0.004563532 -0.002070754 0.005542392 0.002086766 0.005751337 0.002605637 -0.006102109 -0.004566019 -0.007212717 -0.002771707 0.005586124 0.004887276 -0.001963506 -0.004693483 0.005112545 0.006010889 0.000973634 0.003379789 -0.006204325 -0.001619366 -0.004311891 -0.003711286 0.004209399 -0.003713327 -0.004846556 -0.003197245 -0.003695700 0.003852468 0.004630745 0.004489307 0.002214598 -0.004769409 -0.004044506 0.004797577 0.002656686 -0.006695614 -0.001058925 0.001320971 0.000463476 0.006471134 -0.001891295 -0.004836233 -0.005490454 -0.000302811 0.004299327 0.004356389 -0.002447413 -0.002810192 -0.004917682 0.005023862 0.046382930 0.010324489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.31193108406 -1148.31195073811 -0.000019654051 -1148.31195055767 0.000000180436 -1148.31195081883 -0.000000261154 -1148.31195085091 -0.000000032077 -1148.31195085652 -0.000000005610 -1148.31195085673 -0.000000000216 -1148.31195085675 -0.000000000022 -1148.31195086 8 1.142568378552e+03 -7.229804274710e+03 2.661982861616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817938 -18.771585 -18.729280 -14.033805 -13.983959 -10.037205 -9.991331 -9.959565 -9.958767 -9.942720 -9.940476 -9.933423 -9.913415 -9.911839 -9.911557 -9.906149 -9.906015 -9.904938 -9.902950 -9.902703 -9.901022 -9.900204 -9.899844 -9.899783 -9.897196 -9.892612 -1.019220 -0.946203 -0.940127 -0.867581 -0.824722 -0.775736 -0.773024 -0.729403 -0.714766 -0.685608 -0.681131 -0.672545 -0.667851 -0.659324 -0.638998 -0.604839 -0.577593 -0.574400 -0.544327 -0.540823 -0.528070 -0.521837 -0.512104 -0.481076 -0.472848 -0.459195 -0.456862 -0.454354 -0.440665 -0.430868 -0.429433 -0.423520 -0.409295 -0.407039 -0.402334 -0.401660 -0.398075 -0.388224 -0.384744 -0.378695 -0.371127 -0.367001 -0.360327 -0.357734 -0.353350 -0.349554 -0.340983 -0.334553 -0.331173 -0.323615 -0.320023 -0.314598 -0.311040 -0.309583 -0.302995 -0.296373 -0.293264 -0.292438 -0.290043 -0.267720 -0.239184 -0.225674 -0.220982 -0.220325 -0.217155 -0.204532 -0.202052 -0.166868 -0.057923 -0.039046 -0.035977 -0.032278 -0.031649 -0.021895 0.032089 0.061801 0.069758 0.073556 0.087500 0.090920 0.094942 0.097352 0.100239 0.110575 0.117253 0.123570 0.124467 0.128177 0.130603 0.131652 0.134267 0.137373 0.140715 0.143094 0.143771 0.149055 0.154803 0.159000 0.161073 0.166726 0.172130 0.174383 0.176269 0.180089 0.183304 0.187495 0.196121 0.206622 0.209071 0.211662 0.220274 0.225250 0.229116 0.229622 0.236419 0.238038 0.248183 0.253650 0.255862 0.263996 0.267649 0.272954 0.280671 0.285386 0.287049 0.290175 0.291802 0.300102 0.304342 0.308845 0.315673 0.324070 0.325237 0.327862 0.335902 0.336659 0.349494 0.353353 0.356825 0.359187 0.363821 0.367224 0.368642 0.372559 0.376391 0.381480 0.382696 0.386700 0.391373 0.393886 0.401817 0.403200 0.415181 0.417967 0.421721 0.428045 0.431925 0.437477 0.437959 0.441691 0.448718 0.449832 0.464293 0.472928 0.478161 0.487443 0.492797 0.498648 0.503023 0.515565 0.518408 0.534151 0.539890 0.544128 0.554903 0.558167 0.571142 0.585786 0.590610 0.602216 0.614472 0.625631 0.630013 0.635163 0.637525 0.657668 0.659719 0.667172 0.670572 0.687345 0.693930 0.706538 0.715132 0.728043 0.734056 0.749127 0.761192 0.768312 0.810390 0.816314 0.832077 0.841853 0.856601 0.857892 0.879460 0.894394 0.898726 0.900016 0.911918 0.913538 0.921815 0.926180 0.934993 0.938229 0.946045 0.967317 0.971935 0.997277 1.005465 1.028780 1.029630 1.039461 1.052653 1.055000 1.067258 1.073302 1.079792 1.092623 1.102340 1.106272 1.115277 1.133753 1.140798 1.151732 1.159713 1.179300 1.185136 1.196846 1.214805 1.239265 1.275175 1.300356 1.301485 1.320231 1.338226 1.366739 1.416477 1.422721 1.433408 1.491281 1.522745 1.552385 1.644309 1.652246 1.719584 1.753791 22.311637 22.338562 22.423864 22.460881 22.496089 22.536084 22.544043 22.551118 22.556287 22.563685 22.603114 22.628743 22.635917 22.659949 22.663483 22.681974 22.686016 22.695247 22.695759 22.778419 22.792269 31.518151 31.539181 41.493444 41.540231 41.580407 29.115910 29.116816 29.117399 22.045581 22.048607 15.956309 15.956225 15.957010 15.958475 15.957803 15.957900 15.958803 15.955458 15.956263 15.955240 15.956001 15.955789 15.956332 15.954858 15.954833 15.955885 15.955882 15.955103 15.955985 15.954295 15.955552 2.486308 2.426987 2.767627 2.057415 1.782612 1.485229 1.495282 1.542723 1.546598 1.611213 1.631037 1.601820 1.603507 1.640629 1.593534 1.546790 1.561731 1.621488 1.437123 1.426763 1.604446 1.482124 1.592924 1.340206 1.415830 1.139155 1.096810 1.086095 1.254857 1.322154 1.526790 1.576836 1.523013 1.441626 1.358636 1.338262 1.509485 1.268271 1.404006 1.297707 1.190475 1.190942 1.304808 1.661113 1.388452 1.411117 1.351295 1.598951 1.455664 1.281030 1.528017 1.507001 1.496986 1.308127 1.418786 1.478171 1.488814 1.345631 1.437724 2.301278 2.384371 1.135117 1.294513 1.240615 1.329000 1.876044 2.159749 1.750434 2.253092 1.381415 1.437923 1.395381 1.437782 2.113433 2.039745 1.249830 1.473916 1.194613 1.333370 1.537013 1.251939 1.439753 1.310553 1.456152 1.442659 1.304290 1.293051 1.250751 1.250463 1.304275 1.380284 1.329544 1.258118 1.374716 1.475264 1.463442 1.336522 1.335502 1.327225 1.291347 1.480455 1.594672 1.348824 1.436599 1.337882 1.357134 1.665485 1.418808 1.496621 1.425377 1.275716 1.235189 1.518785 1.370464 1.538395 1.222839 1.472163 1.288707 1.478094 1.687096 1.311423 1.373897 1.456427 1.599066 1.568115 1.692614 1.517071 1.385682 1.653336 1.559054 1.891356 1.714125 1.592993 1.593465 1.942680 1.909712 1.808772 1.711108 1.820194 2.029146 1.814260 1.754563 2.018162 1.688545 1.773028 1.818556 1.717814 1.889827 2.044407 1.661636 1.858652 1.957945 1.864083 1.880184 1.985346 2.037033 1.985116 2.037822 1.910155 2.022821 2.363136 2.186865 1.920089 2.501373 2.105094 1.974425 2.185782 2.006219 2.311579 2.359923 1.942982 2.229683 2.063035 2.388462 1.977183 2.117182 2.078731 2.148247 2.163695 2.278198 2.180894 2.844518 2.914179 1.911397 2.453355 2.031176 1.957773 2.114532 2.350455 2.228479 2.266833 2.377124 2.413053 2.754544 2.317986 2.436767 2.492036 2.473884 2.491554 2.715781 2.712882 2.666708 2.711528 2.649967 2.701633 2.663102 2.903501 2.819109 2.885321 2.938599 2.847022 2.889772 2.968759 2.866367 2.886679 2.849930 2.811283 2.847300 3.051390 2.995212 2.867582 2.679050 2.961102 2.824713 2.975946 2.892135 2.701011 2.741817 2.879313 2.746560 2.863581 2.719458 2.732691 2.870841 2.542719 2.738301 2.776877 2.694486 2.711972 2.716834 2.724979 3.158284 2.976994 2.853868 3.075163 2.906996 3.046293 3.074434 2.848701 2.946971 2.992456 3.738760 4.476175 4.399065 5.048594 5.264622 57.408501 57.406937 57.406948 57.406850 57.391493 57.404475 57.410470 57.409169 57.406458 57.406159 57.390453 57.404797 57.395511 57.393177 57.397650 57.395872 57.391054 57.391309 57.381633 57.381791 57.382717 80.073254 80.071095 105.849631 105.841453 105.841984 1.142568378552D+03 PT11026.400S 2017-07-15T22:41:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.237774 -0.231750 -0.212055 -0.155597 -0.325408 -0.191142 -0.406982 -0.191016 -0.445283 0.261671 -0.641331 -0.630729 0.480952 0.217162 0.535920 -0.427773 -0.421603 -0.432415 -0.381766 -0.234495 -0.252625 -0.230966 -0.241702 -0.247024 -0.243824 -0.520718 0.253154 0.266277 0.229953 0.315758 0.211896 0.212756 0.279076 0.244744 0.241301 0.247552 0.217186 0.250083 0.247086 0.244514 0.239280 0.230041 0.230394 0.228200 0.230021 0.232423 0.231080 0.245991 0.240282 0.239225 0.00000 -10.03721 -9.99133 -9.95956 -9.95877 -9.94272 -9.94048 -9.93342 -9.91342 -9.91184 -9.91156 -9.90615 -9.90601 -9.90494 -9.90295 -9.90270 -9.90102 -9.90020 -9.89984 -9.89978 -9.89720 -9.89261 -1.01922 -0.94620 -0.94013 -0.86758 -0.82472 -0.77574 -0.77302 -0.72940 -0.71477 -0.68561 -0.68113 -0.67255 -0.66785 -0.65932 -0.63900 -0.60484 -0.57759 -0.57440 -0.54433 -0.54082 -0.52807 -0.52184 -0.51210 -0.48108 -0.47285 -0.45920 -0.45686 -0.45435 -0.44067 -0.43087 -0.42943 -0.42352 -0.40929 -0.40704 -0.40233 -0.40166 -0.39807 -0.38822 -0.38474 -0.37869 -0.37113 -0.36700 -0.36033 -0.35773 -0.35335 -0.34955 -0.34098 -0.33455 -0.33117 -0.32361 -0.32002 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85919 0.97117 0.86828 1.27831 1.06109 1.03999 0.42965 0.38713 0.24506 1.13240 0.85928 0.95144 0.89443 1.07702 1.09273 1.24522 0.25881 0.29930 0.45964 1.13253 0.85915 0.97610 0.85878 1.19217 1.15980 1.02540 0.36673 0.28727 0.36913 1.15919 0.83104 0.81765 0.70932 0.94879 1.15090 0.98060 0.08064 0.39399 0.09515 1.15926 0.83111 0.82100 0.76612 1.00599 1.15993 0.90176 0.21424 0.40368 0.10519 1.17436 0.81397 0.72776 0.62609 0.88630 0.90031 0.80699 0.11014 0.12235 0.00484 1.17430 0.81422 0.73357 0.63431 0.92544 0.91827 0.79882 0.17177 0.14386 0.07980 1.17432 0.81396 0.72929 0.63264 0.78435 0.86152 0.96369 -0.00485 0.04063 0.18263 1.17432 0.81426 0.73005 0.63173 0.86923 0.89254 0.86788 0.13946 0.15467 0.12503 1.17455 0.81399 0.79290 0.21541 0.89290 0.74145 0.84502 0.04397 0.15055 0.04609 1.17423 0.81411 0.72034 0.71602 0.85860 0.92050 0.90860 0.07020 0.23345 0.19514 1.17425 0.81409 0.71919 0.72777 0.90964 0.86838 0.89967 0.20861 0.09845 0.19381 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0.86463 0.92542 0.81244 0.05045 0.14402 0.16435 1.17437 0.81432 0.75211 0.67389 0.93965 0.70977 0.97888 0.18979 0.06937 0.19826 0.51095 0.25744 0.51209 0.22514 0.51548 0.26076 0.49753 0.18656 0.51751 0.28055 0.51385 0.27890 0.50059 0.20713 0.50705 0.24639 0.50971 0.25656 0.51023 0.23574 0.51307 0.27755 0.51588 0.24733 0.51568 0.23690 0.51644 0.25132 0.51718 0.23810 0.51625 0.25910 0.51627 0.25853 0.51632 0.26065 0.51639 0.25881 0.51596 0.25617 0.51611 0.25750 0.50952 0.24356 0.51283 0.25113 0.50988 0.24877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.272374 -0.270275 -0.227064 -0.167276 -0.368273 -0.173128 -0.394363 -0.178180 -0.399169 0.283182 -0.611200 -0.613860 0.475430 0.224845 0.522645 -0.401423 -0.436704 -0.432675 -0.364992 -0.234905 -0.232762 -0.222512 -0.237743 -0.242386 -0.241073 -0.500409 0.231612 0.262764 0.223766 0.315915 0.201943 0.207256 0.292275 0.246560 0.233731 0.254030 0.209379 0.236787 0.247415 0.232233 0.244719 0.224649 0.225204 0.223034 0.224800 0.227873 0.226386 0.246924 0.236045 0.241347 0.00000 4.14286424e-01 -6.21295769e-01 1.26839973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0530 -1.5792 3.2240 3.7412 -130.3901 -142.3707 -155.6481 -10.1462 -7.0173 1.2158 12.4129 0.4322 -12.8451 -10.1462 -7.0173 1.2158 12.2532 25.8285 12.2180 42.5000 -73.2737 -11.6969 7.7051 -9.5929 -26.7035 -24.5922 -10021.9050 -3670.9156 -979.7756 50.6578 -291.2362 89.2324 39.6128 36.8606 0.6131 -2097.4529 -2049.3334 -806.4474 69.2932 -111.9132 91.5077 0 -1148.3119509 8.378E-9 1.297E-5 9.2286857,0.321355,-9.5500406,-7.5434837,-5.2171838,0.9039068 C01 [X(C21H24N2O3)] 0.4142864 -0.6212958 1.2683997 @ -0.000004153 -0.000008161 0.000034986 -0.000003501 0.000020403 0.000001905 0.000002568 -0.000000220 0.000000286 0.000034245 0.000003810 0.000012095 -0.000001988 -0.000004327 -0.000048705 -0.000033274 0.000012459 0.000042048 -0.000023913 -0.000005848 -0.000005771 -0.000011883 0.000011233 0.000015023 0.000017136 -0.000008790 0.000020049 0.000005516 0.000017593 -0.000068037 0.000047413 -0.000019872 0.000002293 -0.000010130 -0.000027829 -0.000020507 -0.000033707 0.000009584 0.000011167 -0.000000675 -0.000009386 -0.000000514 0.000011573 0.000015909 -0.000017975 0.000012426 -0.000003405 -0.000006464 0.000010976 -0.000002697 -0.000005759 0.000001980 -0.000008202 0.000001300 -0.000008703 -0.000007565 0.000008045 -0.000009828 -0.000008026 0.000000569 -0.000003661 0.000003254 0.000004045 0.000001055 0.000003813 -0.000008652 -0.000003540 0.000008119 -0.000004386 0.000002739 -0.000001852 0.000006008 -0.000003358 0.000000193 -0.000006137 -0.000004861 -0.000020010 0.000004869 0.000002501 -0.000008940 -0.000000714 0.000007257 0.000000939 0.000007843 0.000004470 0.000006226 0.000005436 0.000006682 -0.000000594 -0.000004451 0.000001157 0.000009865 0.000005312 -0.000006232 -0.000006694 0.000007169 0.000007206 0.000016115 0.000006635 -0.000011737 -0.000005885 -0.000001732 -0.000005015 0.000002758 -0.000005470 0.000004946 0.000003655 0.000002462 0.000001871 0.000006032 0.000014189 0.000000255 -0.000006946 0.000005764 0.000000786 -0.000000109 0.000004269 -0.000001598 -0.000000611 -0.000006144 -0.000004664 0.000000811 -0.000005923 -0.000001685 -0.000005431 0.000007050 -0.000003848 0.000001448 0.000000791 0.000000106 0.000003701 -0.000008173 -0.000003414 0.000002647 -0.000004252 -0.000005130 0.000000370 0.000001695 0.000000288 0.000004162 -0.000009126 0.000002279 0.000002010 0.000000085 0.000008048 0.000000783 0.000000003 0.000005019 0.000003508 0.000005500 328.2362999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,16,17,18,19,9,7,11,12,13,15,6,8,10,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s5s7;s1s4s6;s6;s8;s11;s2s3s8;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s2;s6;s7;s7;s8;s9;s9;s5;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131921 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,20,21,22,23,16,17,18,19,9,7,11,12,13,15,6,8,10,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s5s7;s1s4s6;s6;s8;s11;s2s3s8;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s2;s6;s7;s7;s8;s9;s9;s5;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16669.inp" -scrdir="/scratch/" chk=000131921-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 000131921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000078 0.106623 0.024469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.322604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2276.9411697282 308 720 308 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,16,17,18,19,9,7,11,12,13,15,6,8,10,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s5s7;s1s4s6;s6;s8;s11;s2s3s8;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s2;s6;s7;s7;s8;s9;s9;s5;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719284 0.000000 4.237944 2.326230 0.000000 2.338242 3.694156 2.826589 0.000000 3.570341 6.436168 5.185390 2.761859 0.000000 2.479760 5.992637 4.678149 2.452270 1.480518 0.000000 3.654070 4.377393 2.996596 1.480984 2.483159 2.727511 0.000000 2.807551 2.408921 2.497012 1.469523 4.172522 3.830691 2.572852 0.000000 4.201930 5.812986 4.537066 2.498296 1.478795 2.535595 1.545908 3.761870 0.000000 1.268319 4.642253 3.738775 1.391520 2.467323 1.541275 2.472600 2.467867 2.963592 0.000000 2.839886 7.166434 6.024629 3.775904 2.483809 1.549984 4.256545 4.992315 3.864654 2.541797 0.000000 3.957217 2.894138 3.645830 2.534167 4.740415 4.813754 3.246096 1.566766 4.114486 3.598120 5.930356 0.000000 4.328134 8.474000 7.080513 4.988755 3.039868 2.546170 5.117793 6.324362 4.439673 3.898257 1.521021 7.237838 0.000000 3.804846 1.395088 1.251420 2.471930 5.163751 4.711329 3.078797 1.538414 4.562307 3.480297 5.977922 2.584092 7.208739 0.000000 3.954037 4.162247 4.984943 3.195459 4.816918 4.964819 4.085757 2.572545 4.518045 3.818089 5.766698 1.522289 7.111921 3.909223 0.000000 5.024818 8.929580 7.286788 5.657101 3.958550 3.277114 5.665718 6.991654 5.171500 4.609796 2.555172 8.084246 1.420812 7.628631 8.155391 0.000000 5.353386 9.461376 8.151338 5.837318 3.450502 3.508919 5.837771 7.187725 4.830890 4.866931 2.561897 7.874918 1.419670 8.205946 7.577194 2.438446 0.000000 4.627546 4.559539 5.868975 4.380260 6.089097 6.084413 5.422863 3.508583 5.912109 4.827241 6.694555 2.545084 8.109364 4.676097 1.419029 9.172775 8.582233 0.000000 3.997160 5.338924 5.696870 3.330949 4.048840 4.468670 4.021804 3.329971 3.948773 3.691496 5.111319 2.569362 6.323534 4.802729 1.418738 7.502017 6.570193 2.438511 0.000000 6.428675 10.232108 8.478367 6.922909 4.961378 4.544202 6.751705 8.302088 6.098784 5.956633 3.857683 9.347620 2.465172 8.901922 9.418573 1.411996 2.820462 10.475861 8.677206 0.000000 6.691581 10.702732 9.235685 7.073617 4.567613 4.716703 6.899173 8.470668 5.814190 6.160588 3.864375 9.169295 2.466323 9.404735 8.924076 2.820869 1.414705 9.964330 7.886219 2.443603 0.000000 5.246253 5.930468 7.164551 5.379471 6.643132 6.684035 6.437581 4.726995 6.677560 5.570129 7.021791 3.851811 8.391426 5.999110 2.464194 9.567261 8.705798 1.412889 2.822403 10.833367 10.081579 0.000000 4.696370 6.547994 7.022401 4.562246 4.836825 5.251352 5.307432 4.593598 5.017972 4.616779 5.528341 3.865663 6.676676 6.096722 2.460773 7.975220 6.725657 2.817196 1.412418 9.101224 8.028863 2.442346 0.000000 7.154614 11.055802 9.385330 7.551692 5.221144 5.144402 7.307714 8.970140 6.385565 6.626853 4.375233 9.840973 2.854409 9.720157 9.766305 2.450660 2.450931 10.837088 8.850975 1.415376 1.413533 11.069799 9.129742 0.000000 5.280638 6.804460 7.671619 5.459307 6.108803 6.323747 6.393617 5.176817 6.304101 5.484092 6.496114 4.372815 7.735582 6.612172 2.850772 9.016111 7.847276 2.448623 2.451377 10.194428 9.177097 1.413766 1.413815 10.271291 0.000000 5.904878 1.484592 2.734819 4.908661 7.590415 7.083895 5.384430 3.787415 6.896814 5.826686 8.289478 4.315373 9.523117 2.438521 5.628371 9.810933 10.591078 5.963288 6.805981 11.071035 11.771685 7.328945 8.029222 11.994352 8.262768 0.000000 3.037395 6.084100 4.413389 2.849297 2.175934 1.122852 2.843610 4.202944 2.899998 2.148213 2.170619 5.370924 2.744404 4.737907 5.772184 2.958846 3.892970 6.907688 5.427610 4.178191 4.887772 7.625459 6.311765 5.008280 7.365795 6.986557 0.000000 3.967954 4.592017 2.705565 2.119650 2.931246 2.872253 1.106009 3.157785 2.196131 2.831757 4.403911 4.108663 5.105297 3.223542 5.067653 5.372671 5.974158 6.345588 5.079371 6.404673 6.920003 7.399046 6.343082 7.113028 7.402364 5.358373 2.539795 0.000000 4.450186 4.037507 2.919284 2.116772 3.410197 3.809866 1.102335 2.634812 2.180583 3.378137 5.319550 2.905542 6.190474 2.914063 3.978979 6.749939 6.834354 5.308375 4.107920 7.798284 7.873756 6.432142 5.480099 8.312782 6.508439 4.984709 3.932934 1.771710 0.000000 2.245812 2.678756 3.114853 2.064338 4.584087 3.978014 3.443897 1.109456 4.496719 2.449237 4.858314 2.184238 6.302732 2.135374 2.676664 6.989474 7.224779 3.256069 3.485029 8.361838 8.562410 4.351209 4.523101 9.070026 4.890522 4.046353 4.422002 3.947988 3.691340 0.000000 4.668190 5.988150 5.082234 2.928898 2.126933 3.336393 2.184762 3.927371 1.109678 3.536048 4.506299 3.843956 5.140668 4.889562 4.054654 6.040784 5.321114 5.454421 3.338174 6.942269 6.326716 6.142047 4.367026 7.072085 5.693496 7.163550 3.904592 3.081074 2.397625 4.688993 0.000000 5.151543 6.488832 4.963623 3.416110 2.166284 3.221561 2.158316 4.652447 1.112696 3.888541 4.504375 5.016118 4.766587 5.212297 5.543408 5.295976 5.076295 6.952682 4.987610 6.022952 5.832027 7.743831 6.037137 6.268634 7.352746 7.424247 3.279670 2.388299 2.596841 5.458952 1.786526 0.000000 4.396685 7.437228 6.072094 3.773073 1.025704 2.093830 3.346349 5.195673 2.120877 3.376124 2.633293 5.732485 2.643192 6.142371 5.742896 3.550888 2.752017 7.000742 4.845157 4.331189 3.705112 7.452996 5.472868 4.399250 6.785164 8.555030 2.576430 3.637057 4.232868 5.590595 2.689560 2.378511 0.000000 2.531630 7.046572 5.977080 4.033749 3.412305 2.155028 4.746761 5.066378 4.665308 2.668342 1.104074 6.172939 2.179829 5.934863 6.050005 2.777526 3.382467 6.830013 5.595915 4.149864 4.579807 7.172721 6.005464 4.890938 6.795820 8.097637 2.498125 4.781524 5.804236 4.736534 5.352105 5.334215 3.678753 0.000000 2.932160 7.341945 6.500249 3.966644 2.673577 2.159620 4.583166 5.056002 4.058996 2.792225 1.104176 5.759364 2.176658 6.252111 5.320111 3.454370 2.682223 6.156174 4.509254 4.630485 4.088057 6.296914 4.694448 4.888047 5.633032 8.585862 3.074506 4.968556 5.558183 4.850683 4.443798 4.836112 2.858694 1.777172 0.000000 4.700319 2.390309 3.803166 3.434831 5.812148 5.801514 4.122643 2.168529 5.129532 4.497003 6.912769 1.103115 8.254174 2.642574 2.162446 9.047308 8.943340 2.635430 3.450159 10.332430 10.243835 4.039815 4.611795 10.882098 4.852086 3.722515 6.278735 4.860721 3.635091 2.608790 4.866637 5.964748 6.810670 7.058733 6.761952 0.000000 4.591119 3.437115 3.767372 2.704433 4.535183 4.897015 2.873643 2.188295 3.616052 3.945787 6.151460 1.107536 7.313011 2.958811 2.177329 8.145343 7.852408 3.364846 2.794535 9.319876 9.066827 4.567449 4.162504 9.740874 4.890425 4.702429 5.399855 3.796491 2.253832 3.081340 3.214153 4.381253 5.464919 6.551195 6.025979 1.779842 0.000000 4.690679 8.406634 6.711044 5.423617 4.249205 3.261191 5.525644 6.665481 5.334110 4.374297 2.753654 7.908569 2.179142 7.133727 8.114816 1.097525 3.433850 9.092931 7.642950 2.176232 3.918299 9.592228 8.226770 3.443028 9.195001 9.180782 2.691161 5.091557 6.607933 6.614089 6.291840 5.495429 4.070756 2.618471 3.793897 8.795644 8.042242 0.000000 5.296543 9.384112 8.293663 5.752540 3.369229 3.664306 5.835340 7.025800 4.731519 4.843418 2.762780 7.522214 2.176397 8.194349 7.045574 3.432821 1.097209 7.999608 5.921032 3.917565 2.180020 7.997735 5.913006 3.443789 7.031308 10.611294 4.316131 6.170045 6.760346 7.048385 5.003111 5.113463 2.758178 3.670806 2.438538 8.603266 7.505029 4.340297 0.000000 5.047485 4.062975 5.743445 4.782846 6.836125 6.709930 5.849915 3.633785 6.564339 5.328788 7.395159 2.737455 8.850858 4.497821 2.178014 9.821953 9.436484 1.097333 3.433619 11.160796 10.824993 2.176490 3.914524 11.621373 3.440827 5.350557 7.424042 6.679577 5.638260 3.327979 6.183626 7.570361 7.795016 7.422177 6.956190 2.383048 3.647257 9.636308 8.922884 0.000000 3.966436 5.507145 5.432688 2.911773 3.141832 3.821994 3.270938 3.325819 2.938964 3.336361 4.615015 2.787620 5.684750 4.736203 2.182649 6.836123 5.884053 3.435777 1.095229 7.941914 7.139482 3.917512 2.170098 8.078957 3.438010 6.921191 4.749919 4.347292 3.426014 3.718338 2.266285 3.945497 3.904983 5.259315 4.122585 3.819134 2.669606 7.037517 5.287654 4.345029 0.000000 7.105917 10.717366 8.847927 7.589318 5.819472 5.308045 7.373951 8.939140 6.849281 6.658430 4.730804 10.075818 3.454730 9.388836 10.254112 2.176624 3.916541 11.314646 9.595019 1.096117 3.438001 11.737031 10.085495 2.180230 11.163976 11.440102 4.758362 6.885528 8.403839 9.003333 7.762709 6.686657 5.237123 4.869617 5.589262 11.020268 10.048093 2.502725 5.013599 11.941947 8.856278 0.000000 7.523639 11.503830 10.104801 7.830543 5.212554 5.567537 7.610703 9.214063 6.391692 6.978900 4.739216 9.777769 3.455335 10.221570 9.432503 3.916948 2.178617 10.458475 8.290049 3.438840 1.096111 10.476122 8.307214 2.179432 9.462829 12.621070 5.836605 7.719642 8.525821 9.330669 6.760185 6.376332 4.296615 5.511603 4.776502 10.869898 9.625134 5.014347 2.507092 11.376743 7.541513 4.346561 0.000000 6.024393 6.479801 7.930619 6.335483 7.694260 7.652823 7.451243 5.565471 7.754607 6.485890 7.913249 4.721722 9.303495 6.726606 3.453501 10.466067 9.633139 2.177318 3.918382 11.748348 11.013767 1.095994 3.437639 12.001902 2.179939 7.797024 8.577567 8.381301 7.425781 5.082614 7.234236 8.824643 8.503499 7.973414 7.174516 4.720601 5.494435 10.457639 8.918025 2.502846 5.013502 12.642110 11.403452 0.000000 5.150437 7.462744 7.699992 5.065915 4.720230 5.301287 5.647177 5.361870 5.058260 4.975459 5.405695 4.742029 6.366027 6.880113 3.449275 7.731823 6.194878 3.913080 2.174390 8.747269 7.422861 3.437358 1.095908 8.616900 2.179610 8.940026 6.399674 6.663902 5.912798 5.341091 4.374987 6.001224 5.171110 6.012422 4.482208 5.576376 4.889508 8.124188 5.280780 5.010411 2.491047 9.778439 7.582627 4.346352 0.000000 8.244937 12.080817 10.344745 8.585981 6.207239 6.203011 8.259072 10.017552 7.295643 7.699422 5.471055 10.875351 3.950229 10.731298 10.813605 3.444278 3.445319 11.900883 9.869987 2.183124 2.181908 12.119936 10.128396 1.095827 11.285806 12.986154 6.013600 8.023432 9.235294 10.145948 7.964811 7.073171 5.334109 5.966740 5.964441 11.920106 10.730780 4.348255 4.350449 12.695648 9.070715 2.514222 2.514393 13.055792 9.567867 0.000000 6.075744 7.859197 8.732011 6.454151 6.859885 7.085353 7.381985 6.235453 7.175507 6.352282 7.067677 5.468653 8.228582 7.679675 3.946633 9.554112 8.215243 3.442970 3.444981 10.680918 9.501877 2.181830 2.182175 10.662722 1.095861 9.309642 8.161978 8.384757 7.541689 5.889085 6.547824 8.206510 7.441130 7.360781 6.112572 5.926423 5.967524 9.800317 7.326139 4.347001 4.341962 11.680351 9.698974 2.514705 2.514712 11.648303 0.000000 5.786882 2.130741 2.732590 5.089883 7.714714 7.021885 5.628904 4.124186 7.164643 5.808966 8.145039 4.967252 9.342135 2.730865 6.219227 9.499134 10.506153 6.560524 7.328498 10.751520 11.654862 7.876231 8.526073 11.770096 8.773399 1.102657 6.805160 5.432921 5.414083 4.224332 7.576919 7.671341 8.649182 7.832016 8.540881 4.517881 5.420903 8.772824 10.620833 5.984943 7.409849 11.039810 12.563076 8.335351 9.403561 12.750248 9.799031 0.000000 6.597669 2.059405 3.798983 5.732398 8.460905 7.973611 6.297722 4.465667 7.771798 6.635141 9.124083 4.741207 10.418849 3.315581 5.931838 10.766831 11.463732 6.030845 7.222048 12.055346 12.685312 7.359003 8.363296 12.960691 8.429180 1.098648 7.957202 6.370500 5.842010 4.602272 7.938354 8.350246 9.449018 8.906697 9.337265 3.941159 5.206298 10.145195 11.422764 5.255168 7.473517 12.449764 13.515263 7.689851 9.339579 13.969810 9.442924 1.816612 0.000000 6.459215 2.134089 2.707821 5.116888 7.652630 7.288541 5.285676 4.161644 6.788508 6.175435 8.613415 4.591597 9.749074 2.730969 6.030979 9.991288 10.778929 6.532129 7.126169 11.182171 11.894880 7.934029 8.429280 12.083065 8.789341 1.102803 7.112853 5.182057 4.741001 4.663831 7.055116 7.171946 8.575396 8.523464 8.962297 4.057697 4.721860 9.388503 10.828191 5.995573 7.108957 11.522687 12.726854 8.477995 9.289564 13.035859 9.863826 1.798063 1.817589 0.000000 C21H24N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,16,17,18,19,9,7,11,12,13,15,6,8,10,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s5s7;s1s4s6;s6;s8;s11;s2s3s8;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s2;s6;s7;s7;s8;s9;s9;s5;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909920 0.1145173 0.0910139 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17443 LenP2D= 53381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.03D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.85154086660 -1147.70778383944 0.143757027167 -1148.12096435742 -0.413180517983 -1148.16955154881 -0.048587191392 -1148.30376621140 -0.134214662591 -1148.31103324486 -0.007267033460 -1148.31154134527 -0.000508100412 -1148.31182341906 -0.000282073790 -1148.31185634971 -0.000032930648 -1148.31192350115 -0.000067151440 -1148.31193027331 -0.000006772162 -1148.31192639830 0.000003875010 -1148.31193137703 -0.000004978730 -1148.31193159789 -0.000000220859 -1148.31193160571 -0.000000007821 -1148.31193160572 -0.000000000007 -1148.31193160578 -0.000000000058 -1148.31193160580 -0.000000000025 -1148.31193161 18 1.142568403218e+03 -7.229804637565e+03 2.661983133013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 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= 939523284 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 4.16D+02 6.98D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.41D+02 3.18D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 4.26D-01 7.08D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.16D-04 7.79D-04. 99 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.61D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 2.38D-12 7.44D-08. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.97D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 708 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.017 -5.466 249.409 -26.120 -3.010 174.020 477.789 -0.455 456.903 -72.992 -11.015 339.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8971.900S 2017-07-15T23:19:37.000+02:00 -18.81794 -18.77157 -18.72926 -14.03379 -13.98396 -10.03720 -9.99131 -9.95956 -9.95877 -9.94271 -9.94047 -9.93342 -9.91343 -9.91184 -9.91156 -9.90615 -9.90602 -9.90494 -9.90296 -9.90272 -9.90103 -9.90020 -9.89985 -9.89978 -9.89720 -9.89262 -1.01922 -0.94619 -0.94012 -0.86757 -0.82472 -0.77574 -0.77302 -0.72940 -0.71476 -0.68561 -0.68113 -0.67255 -0.66786 -0.65932 -0.63900 -0.60484 -0.57759 -0.57440 -0.54433 -0.54083 -0.52807 -0.52184 -0.51210 -0.48107 -0.47284 -0.45919 -0.45687 -0.45435 -0.44066 -0.43087 -0.42943 -0.42352 -0.40930 -0.40704 -0.40234 -0.40166 -0.39807 -0.38822 -0.38474 -0.37869 -0.37113 -0.36701 -0.36033 -0.35773 -0.35335 -0.34955 -0.34099 -0.33455 -0.33117 -0.32361 -0.32002 -0.31460 -0.31104 -0.30959 -0.30299 -0.29638 -0.29326 -0.29244 -0.29005 -0.26772 -0.23917 -0.22568 -0.22099 -0.22033 -0.21716 -0.20452 -0.20204 -0.16686 -0.05792 -0.03905 -0.03598 -0.03228 -0.03166 -0.02186 0.03209 0.06179 0.06976 0.07356 0.08751 0.09092 0.09494 0.09735 0.10023 0.11058 0.11725 0.12357 0.12446 0.12816 0.13060 0.13165 0.13427 0.13737 0.14071 0.14309 0.14377 0.14905 0.15480 0.15899 0.16107 0.16673 0.17213 0.17439 0.17628 0.18009 0.18330 0.18748 0.19612 0.20662 0.20906 0.21166 0.22027 0.22525 0.22911 0.22962 0.23641 0.23803 0.24819 0.25364 0.25586 0.26397 0.26764 0.27295 0.28067 0.28538 0.28702 0.29016 0.29180 0.30010 0.30433 0.30885 0.31568 0.32406 0.32525 0.32786 0.33590 0.33667 0.34949 0.35334 0.35683 0.35918 0.36383 0.36723 0.36867 0.37255 0.37639 0.38147 0.38270 0.38670 0.39135 0.39390 0.40180 0.40320 0.41519 0.41797 0.42172 0.42806 0.43194 0.43748 0.43796 0.44168 0.44872 0.44983 0.46430 0.47294 0.47817 0.48746 0.49280 0.49864 0.50302 0.51558 0.51844 0.53418 0.53988 0.54416 0.55487 0.55817 0.57114 0.58581 0.59063 0.60221 0.61445 0.62563 0.63000 0.63517 0.63753 0.65766 0.65978 0.66714 0.67056 0.68733 0.69389 0.70654 0.71513 0.72804 0.73404 0.74911 0.76119 0.76832 0.81038 0.81633 0.83208 0.84187 0.85660 0.85790 0.87948 0.89444 0.89873 0.90001 0.91193 0.91353 0.92181 0.92618 0.93499 0.93823 0.94605 0.96731 0.97193 0.99729 1.00547 1.02879 1.02963 1.03947 1.05263 1.05501 1.06727 1.07331 1.07979 1.09262 1.10234 1.10627 1.11529 1.13375 1.14080 1.15174 1.15971 1.17930 1.18514 1.19684 1.21479 1.23925 1.27517 1.30038 1.30148 1.32022 1.33823 1.36674 1.41647 1.42272 1.43340 1.49128 1.52275 1.55237 1.64433 1.65226 1.71959 1.75380 22.31164 22.33855 22.42387 22.46089 22.49609 22.53609 22.54404 22.55112 22.55628 22.56368 22.60311 22.62874 22.63592 22.65995 22.66348 22.68196 22.68601 22.69524 22.69575 22.77841 22.79227 31.51816 31.53919 41.49345 41.54024 41.58042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.272460 -0.270303 -0.227092 -0.167276 -0.368327 -0.173262 -0.394316 -0.178212 -0.399300 0.283395 -0.611243 -0.613919 0.475235 0.224938 0.522556 -0.401461 -0.436567 -0.432716 -0.364791 -0.234892 -0.232751 -0.222470 -0.237741 -0.242367 -0.241031 -0.500408 0.231699 0.262761 0.223766 0.315905 0.201971 0.207302 0.292285 0.246559 0.233768 0.254065 0.209386 0.236805 0.247411 0.232242 0.244625 0.224647 0.225209 0.223010 0.224814 0.227869 0.226371 0.246915 0.236056 0.241341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.272460 -0.270303 -0.227092 -0.167276 -0.076042 0.058437 0.092211 0.137693 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8475 14.7027 27.3126 33.5422 39.1997 41.8962 50.2921 65.5659 70.3741 93.7320 95.9913 118.3640 125.4489 143.0477 159.3831 206.7684 214.6822 229.7626 254.2886 261.0099 286.4533 317.8727 339.6776 355.7439 373.9778 401.1432 403.6432 413.5924 449.9730 480.8652 491.9355 508.9914 528.5342 551.8700 566.1225 602.3894 616.8912 617.6348 624.1414 631.4044 699.0898 705.2197 710.2066 721.3831 751.7638 757.6035 773.1618 806.3493 826.2243 843.5052 846.9942 854.9966 877.6654 892.1392 913.1334 914.3469 922.4150 948.1721 955.9787 970.0719 975.6080 986.7485 989.1561 990.7199 993.3451 994.0820 1024.8757 1026.5673 1029.8853 1058.8708 1072.6216 1077.9437 1085.3476 1108.4833 1113.8997 1135.8585 1148.9414 1153.5711 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