Gaussian 09 GINC-KIMIK2080 CBGUSER 000026278 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.25949999999983 0 1 AuxInfo=1/0/N:25,20,13,23,24,18,19,11,12,21,22,15,16,4,5,8,9,6,7,14,17,10,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,21.3,22.3/rA:55NNCCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s1;s3;s8;s9;s11s12;s2;s10;s10;s14;s15;s16;s18s19;s17;s17;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31800.inp" -scrdir="/scratch/" chk=000026278.chk nprocshared=4 mem=3GB #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 000026278 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 3 8 9 6 7 14 4 5 10 6 26 27 7 28 29 30 31 32 33 11 34 35 12 36 37 15 16 13 38 39 13 40 41 42 43 17 44 45 18 46 19 47 21 22 20 48 20 49 50 23 51 24 52 25 53 25 54 55 1.4627 1.4696 1.4696 1.4677 1.4679 1.4623 1.5546 1.5547 1.5405 1.5335 1.1016 1.0921 1.536 1.093 1.1009 1.0967 1.0934 1.0971 1.0972 1.5296 1.0928 1.0934 1.5294 1.0924 1.0923 1.3916 1.3916 1.5244 1.0975 1.0962 1.5245 1.0962 1.0977 1.0969 1.0955 1.5056 1.0991 1.0985 1.3948 1.0829 1.3949 1.0836 1.388 1.3878 1.3947 1.0862 1.395 1.0862 1.086 1.3949 1.0864 1.3949 1.0863 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 3 8 6 6 7 1 1 1 4 4 5 3 3 3 6 6 26 3 3 3 7 7 28 2 2 2 4 4 30 2 2 2 5 5 32 1 1 1 11 11 34 1 1 1 12 12 36 3 3 15 8 8 8 13 13 38 9 9 9 13 13 40 11 11 11 12 12 42 2 2 2 17 17 44 10 10 18 10 10 19 14 14 21 15 15 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 8 9 9 7 14 14 4 5 10 5 10 10 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 15 16 16 13 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 17 44 45 44 45 45 18 46 46 19 47 47 21 22 22 20 48 48 20 49 49 19 50 50 23 51 51 24 52 52 25 53 53 25 54 54 24 55 55 110.4731 110.4736 111.1893 111.5048 110.642 110.6256 107.9375 107.5072 107.5945 105.7347 112.3592 115.4034 112.1467 109.1531 115.908 107.725 106.4573 104.9415 112.8706 114.638 109.2383 106.7226 107.5507 105.3401 110.7348 111.6064 111.3221 110.8086 104.1016 107.9909 111.3309 109.4328 110.909 107.9308 110.0407 107.0547 111.1514 112.8142 113.593 105.3971 104.7476 108.5169 111.1475 113.7955 113.11 104.7376 104.5051 108.8195 119.7721 119.7669 120.4609 111.3185 109.5569 109.9076 109.4369 109.626 106.8909 111.3361 109.9254 109.575 109.6182 109.4029 106.8776 110.4554 109.5459 110.0776 109.5301 110.0716 107.0959 111.8735 111.3538 109.8878 109.5775 108.3486 105.5654 119.7742 123.8956 116.33 119.7681 123.1137 117.1182 119.4999 119.5016 120.9984 119.997 120.0559 119.9471 119.9955 120.038 119.9665 120.0043 120.0009 119.9948 119.5024 121.3913 119.0993 119.5021 121.1174 119.3803 119.9983 120.0117 119.9896 120.0013 120.0093 119.9894 119.9975 120.0045 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 14 14 14 6 6 6 14 14 14 6 6 6 7 7 7 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 3 3 16 16 3 3 15 15 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 2 2 44 44 45 45 10 10 46 46 10 10 47 47 14 14 22 22 14 14 21 21 15 15 48 48 16 16 49 49 17 17 51 51 17 17 52 52 21 21 53 53 22 22 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 5 10 4 5 10 11 34 35 11 34 35 12 36 37 12 36 37 4 30 31 4 30 31 5 32 33 5 32 33 17 44 45 17 44 45 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 15 16 15 16 15 16 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 13 38 39 13 38 39 13 38 39 13 40 41 13 40 41 13 40 41 18 46 18 46 19 47 19 47 12 42 43 12 42 43 12 42 43 11 42 43 11 42 43 11 42 43 21 22 21 22 21 22 20 48 20 48 20 49 20 49 23 51 23 51 24 52 24 52 19 50 19 50 18 50 18 50 25 53 25 53 25 54 25 54 24 55 24 55 23 55 23 55 -178.5218 -64.8815 60.0034 58.0269 171.6672 -63.4479 177.9971 59.859 -64.1747 -58.967 -177.1051 58.8612 -178.0092 64.0425 -60.8119 58.9553 -58.993 176.1525 58.5523 -65.3992 173.8562 -177.8735 58.1751 -62.5695 -57.082 -176.3072 65.8071 179.3345 60.1092 -57.7764 60.0055 -62.9951 -179.5993 -175.9149 61.0845 -55.5197 170.1862 50.8901 -67.2836 55.3701 -63.926 177.9003 -71.3433 169.3606 51.1869 -169.1103 68.4083 -49.5168 -53.9988 -176.4802 65.5947 70.844 -51.6374 -169.5625 88.6743 -91.3057 -29.9981 150.022 -151.3279 28.6922 -59.4123 64.9951 -179.1461 60.7182 -174.8744 -59.0156 172.8453 -62.7474 53.1114 56.508 176.6247 -66.8777 -176.682 -56.5652 59.9324 -64.0545 56.0622 172.5598 55.8177 -65.3613 177.472 178.3502 57.1713 -59.9955 -67.2488 171.5723 54.4055 -55.8012 -177.4696 65.3587 67.5024 -54.166 -171.3376 -178.1295 60.2021 -56.9696 -179.9831 -0.1426 -0.0033 179.8372 179.9902 0.0382 0.0104 -179.9416 -52.3229 68.4102 -174.0804 68.9261 -170.3408 -52.8313 -174.1409 -53.4078 64.1017 52.3236 -68.4189 174.0846 174.1704 53.4279 -64.0686 -68.9368 170.3206 52.8241 -90.0256 89.9982 33.9765 -145.9996 148.6856 -31.2906 -0.0021 179.9446 -179.8544 0.0923 -0.0121 -179.9768 179.9427 -0.022 -179.9825 -0.9541 -0.0067 179.0217 179.9855 -0.1455 0.0098 179.8788 0.0003 179.9826 -179.9464 0.0358 0.0068 -179.9754 179.9715 -0.0108 0.0032 179.7915 -179.0476 0.7407 -0.0093 179.9764 -179.8806 0.1051 -0.0029 179.9633 -179.7912 0.175 0.0059 -179.9602 -179.9798 0.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19129 LenP2D= 59216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.82D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00305 0.00545 0.00621 0.00634 0.00659 0.00743 0.00866 0.00982 0.01040 0.01493 0.01640 0.01707 0.01851 0.02142 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02166 0.02176 0.02188 0.02204 0.02216 0.02251 0.02269 0.02312 0.02350 0.03130 0.03424 0.04055 0.04124 0.04285 0.04446 0.04610 0.04773 0.04930 0.04974 0.05003 0.05086 0.05599 0.05701 0.05833 0.05901 0.06004 0.06183 0.06580 0.06708 0.07394 0.07609 0.07810 0.07875 0.08031 0.08100 0.08267 0.08477 0.08662 0.08893 0.09127 0.09178 0.09231 0.09339 0.09750 0.09888 0.10028 0.11962 0.12380 0.12495 0.13494 0.13679 0.15347 0.15638 0.15716 0.15958 0.15962 0.15995 0.16000 0.16000 0.16001 0.16004 0.16010 0.16236 0.16494 0.17085 0.18332 0.20178 0.21239 0.21983 0.21998 0.22001 0.22007 0.22900 0.23533 0.23832 0.24609 0.25754 0.26753 0.27480 0.27817 0.28151 0.28747 0.29073 0.29336 0.30200 0.30775 0.31634 0.32379 0.32920 0.33380 0.33573 0.33634 0.33826 0.33855 0.33956 0.34009 0.34012 0.34038 0.34045 0.34106 0.34114 0.34179 0.34330 0.34443 0.34465 0.34511 0.34533 0.34624 0.34843 0.35000 0.35147 0.35216 0.35251 0.35255 0.35263 0.35265 0.35275 0.35279 0.35342 0.35558 0.36048 0.36605 0.38834 0.41696 0.42315 0.42364 0.42811 0.42966 0.45829 0.46195 0.46444 0.46491 0.46940 0.47010 0.47382 0.47800 RFO step: Lambda=-3.10221344D-08. 1 2 0.00102758 0.00000050 0.00000030 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.88336 2.81499 2.81814 2.80087 2.79797 2.79717 2.94934 2.94825 2.93929 2.90966 2.08881 2.08584 2.91267 2.08518 2.08974 2.11717 2.08800 2.09182 2.11812 2.91942 2.08243 2.11620 2.91916 2.11476 2.08262 2.68697 2.68888 2.91701 2.09269 2.09316 2.91681 2.09312 2.09271 2.09751 2.09116 2.88523 2.11836 2.09667 2.66888 2.06910 2.66872 2.06944 2.67672 2.67967 2.67006 2.07165 2.67041 2.07170 2.07064 2.67257 2.07432 2.66851 2.07089 2.67167 2.07146 2.67483 2.07180 2.07119 2.02745 2.01082 1.91285 1.92995 1.96690 1.96391 1.87868 1.89459 1.92627 1.82755 1.97284 1.95898 1.98297 1.85947 1.96031 1.90646 1.88363 1.86713 1.97412 1.96105 1.86817 1.87726 1.90656 1.87386 1.93713 1.93588 1.89239 1.92002 1.90580 1.87099 1.94063 1.89199 1.94686 1.90146 1.90993 1.87109 1.93272 1.90973 1.94701 1.89879 1.89734 1.87683 1.93515 1.94287 1.90860 1.90162 1.90114 1.87300 2.12335 2.11410 2.04206 1.93582 1.89772 1.90379 1.91222 1.93283 1.88027 1.93587 1.90343 1.89842 1.93256 1.91246 1.87993 1.91179 1.90856 1.93313 1.90927 1.93271 1.86773 1.97554 1.95674 1.86703 1.90409 1.90021 1.85528 2.12380 2.09431 2.06505 2.12332 2.09526 2.06458 2.10462 2.10354 2.07428 2.10074 2.08749 2.09495 2.10077 2.08743 2.09498 2.07566 2.10383 2.10369 2.10707 2.08580 2.09031 2.10446 2.06375 2.11489 2.09584 2.09239 2.09493 2.09887 2.09155 2.09276 2.08581 2.09811 2.09926 -2.92932 -0.96028 1.19345 1.08288 3.05192 -1.07754 2.90335 0.81044 -1.26413 -1.06305 3.12723 1.05265 -2.89682 1.26636 -0.80020 1.06100 -1.05900 -3.12557 1.00219 -1.13784 3.09541 -3.06604 1.07712 -0.97282 -1.01045 -3.10019 1.12683 3.05612 0.96638 -1.08978 1.21574 -0.94731 -2.97454 -2.87069 1.24944 -0.77779 2.96471 0.86470 -1.17419 0.95090 -1.14912 3.09518 -1.18664 2.99653 0.95764 -2.95434 1.19921 -0.85363 -0.95164 -3.08128 1.14907 1.19489 -0.93475 -2.98759 1.59307 -1.45383 -0.51188 2.72440 -2.57424 0.66204 -1.01723 1.13195 -3.10245 1.05604 -3.07796 -1.02917 3.08009 -1.05391 0.99487 1.02760 3.11170 -1.13088 -3.07968 -0.99558 1.04503 -1.05109 1.03302 3.07362 1.01423 -1.08952 -3.13558 3.11367 1.00992 -1.03613 -1.13055 3.04888 1.00283 -1.00820 -3.14104 1.09632 1.13587 -0.99697 -3.04280 -3.10926 1.04109 -1.00474 -3.05729 0.09221 -0.00666 -3.14034 3.05704 -0.09240 0.00589 3.13964 -0.93805 1.15410 -3.07489 1.15708 -3.03395 -0.97977 -3.05443 -0.96228 1.09191 0.93473 -1.15699 3.07182 3.05051 0.95879 -1.09559 -1.16144 3.03002 0.97565 -2.52917 0.65451 -0.33757 2.84610 1.68020 -1.41932 0.00299 -3.13550 3.13680 -0.00169 -0.00145 3.13756 -3.13533 0.00367 -3.09162 0.05262 0.00859 -3.13035 3.09585 -0.05948 -0.00439 3.12346 0.00171 -3.13822 3.14018 0.00026 -0.00246 3.13746 -3.14145 -0.00152 -0.00587 -3.14135 3.13307 -0.00241 -0.00254 3.14025 -3.12999 0.01280 -0.00116 -3.13841 3.13431 -0.00294 0.00533 -3.14061 -3.13745 -0.00021 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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0.00000 -0.00005 0.00000 -0.00002 -0.00010 0.00001 -0.00007 0.00007 0.00003 0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00008 -0.00014 -0.00005 -0.00002 0.00014 0.00009 0.00001 0.00002 -0.00003 0.00015 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00026 0.00004 0.00010 -0.00012 -0.00014 -0.00010 -0.00007 0.00011 0.00004 0.00007 0.00006 -0.00020 0.00012 0.00000 0.00001 -0.00009 -0.00001 -0.00004 0.00009 0.00002 -0.00001 -0.00010 -0.00004 0.00003 -0.00007 -0.00005 -0.00004 0.00010 -0.00001 0.00007 0.00002 -0.00002 -0.00009 -0.00004 0.00006 0.00007 0.00000 0.00005 0.00011 -0.00014 -0.00006 0.00003 0.00006 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00009 -0.00011 0.00001 0.00009 -0.00007 -0.00007 -0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00006 -0.00004 0.00006 -0.00008 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00010 0.00005 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00001 -0.00013 0.00012 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00108 0.00118 0.00103 0.00063 0.00073 0.00058 -0.00021 -0.00006 -0.00020 0.00019 0.00033 0.00019 0.00036 0.00037 0.00039 -0.00014 -0.00013 -0.00011 0.00019 0.00015 0.00011 -0.00015 -0.00020 -0.00023 -0.00016 -0.00011 -0.00014 0.00021 0.00026 0.00023 0.00053 0.00049 0.00042 0.00016 0.00013 0.00005 -0.00011 -0.00007 -0.00002 -0.00024 -0.00020 -0.00015 -0.00007 -0.00003 0.00002 0.00033 0.00038 0.00034 0.00034 0.00039 0.00034 0.00034 0.00039 0.00034 0.00116 0.00123 0.00118 0.00125 0.00119 0.00127 -0.00002 -0.00007 0.00008 -0.00001 -0.00005 0.00009 -0.00011 -0.00015 -0.00001 -0.00009 -0.00013 -0.00003 -0.00007 -0.00011 -0.00001 -0.00011 -0.00015 -0.00005 -0.00013 -0.00012 -0.00008 -0.00015 -0.00015 -0.00010 -0.00023 -0.00022 -0.00018 0.00012 0.00015 0.00017 0.00011 0.00014 0.00016 0.00007 0.00011 0.00013 -0.00004 -0.00002 -0.00012 -0.00010 0.00003 0.00005 0.00009 0.00012 0.00005 0.00017 0.00018 0.00002 0.00013 0.00014 0.00006 0.00018 0.00019 -0.00008 -0.00019 -0.00019 -0.00012 -0.00023 -0.00022 -0.00011 -0.00022 -0.00021 -0.00050 -0.00039 -0.00049 -0.00037 -0.00047 -0.00035 0.00005 0.00000 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00006 0.00013 0.00013 0.00001 0.00001 -0.00010 -0.00010 0.00002 0.00002 0.00005 0.00007 0.00010 0.00012 -0.00008 -0.00010 -0.00003 -0.00005 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00007 -0.00001 -0.00006 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00006 2.88322 2.81494 2.81812 2.80101 2.79807 2.79719 2.94936 2.94821 2.93945 2.90961 2.08882 2.08583 2.91266 2.08520 2.08975 2.11714 2.08799 2.09181 2.11810 2.91939 2.08242 2.11622 2.91910 2.11478 2.08263 2.68695 2.68887 2.91697 2.09268 2.09317 2.91677 2.09312 2.09272 2.09750 2.09115 2.88520 2.11838 2.09666 2.66888 2.06909 2.66872 2.06944 2.67670 2.67969 2.67004 2.07164 2.67041 2.07169 2.07064 2.67258 2.07432 2.66846 2.07090 2.67165 2.07146 2.67484 2.07180 2.07119 2.02770 2.01085 1.91295 1.92982 1.96676 1.96381 1.87861 1.89471 1.92631 1.82762 1.97290 1.95878 1.98309 1.85947 1.96032 1.90636 1.88363 1.86708 1.97421 1.96107 1.86817 1.87716 1.90653 1.87389 1.93706 1.93583 1.89234 1.92012 1.90579 1.87107 1.94065 1.89197 1.94677 1.90142 1.90999 1.87116 1.93271 1.90978 1.94712 1.89866 1.89728 1.87686 1.93521 1.94285 1.90861 1.90159 1.90113 1.87299 2.12345 2.11399 2.04208 1.93591 1.89766 1.90372 1.91221 1.93286 1.88030 1.93590 1.90340 1.89841 1.93253 1.91249 1.87993 1.91179 1.90862 1.93308 1.90933 1.93264 1.86774 1.97553 1.95674 1.86705 1.90412 1.90012 1.85533 2.12378 2.09436 2.06501 2.12333 2.09524 2.06459 2.10462 2.10354 2.07428 2.10074 2.08748 2.09496 2.10075 2.08744 2.09500 2.07568 2.10381 2.10369 2.10706 2.08588 2.09024 2.10447 2.06362 2.11501 2.09585 2.09236 2.09495 2.09887 2.09155 2.09276 2.08580 2.09811 2.09926 -2.92823 -0.95909 1.19448 1.08351 3.05265 -1.07697 2.90315 0.81038 -1.26433 -1.06286 3.12756 1.05284 -2.89646 1.26674 -0.79981 1.06086 -1.05913 -3.12568 1.00238 -1.13769 3.09552 -3.06619 1.07692 -0.97305 -1.01062 -3.10030 1.12670 3.05633 0.96664 -1.08955 1.21627 -0.94682 -2.97412 -2.87053 1.24957 -0.77774 2.96460 0.86463 -1.17421 0.95066 -1.14932 3.09502 -1.18671 2.99651 0.95766 -2.95401 1.19959 -0.85329 -0.95130 -3.08089 1.14941 1.19523 -0.93437 -2.98725 1.59423 -1.45260 -0.51070 2.72565 -2.57305 0.66330 -1.01726 1.13189 -3.10237 1.05603 -3.07801 -1.02908 3.07997 -1.05407 0.99486 1.02751 3.11158 -1.13091 -3.07975 -0.99569 1.04501 -1.05120 1.03287 3.07357 1.01410 -1.08964 -3.13565 3.11352 1.00977 -1.03624 -1.13078 3.04866 1.00265 -1.00808 -3.14088 1.09649 1.13597 -0.99682 -3.04264 -3.10919 1.04120 -1.00461 -3.05733 0.09218 -0.00678 -3.14045 3.05707 -0.09235 0.00598 3.13976 -0.93800 1.15427 -3.07472 1.15710 -3.03382 -0.97962 -3.05437 -0.96210 1.09210 0.93465 -1.15718 3.07164 3.05039 0.95856 -1.09581 -1.16155 3.02980 0.97543 -2.52967 0.65412 -0.33806 2.84573 1.67973 -1.41966 0.00304 -3.13550 3.13683 -0.00170 -0.00144 3.13751 -3.13535 0.00360 -3.09149 0.05275 0.00860 -3.13034 3.09575 -0.05958 -0.00437 3.12348 0.00176 -3.13815 3.14029 0.00038 -0.00254 3.13737 -3.14148 -0.00157 -0.00591 -3.14136 3.13302 -0.00242 -0.00255 3.14018 -3.13000 0.01274 -0.00112 -3.13839 3.13432 -0.00296 0.00531 -3.14059 -3.13742 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.004768 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.567943e-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 R53 R54 R55 R56 R57 R58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 3 8 9 6 7 14 4 5 10 6 26 27 7 28 29 30 31 32 33 11 34 35 12 36 37 15 16 13 38 39 13 40 41 42 43 17 44 45 18 46 19 47 21 22 20 48 20 49 50 23 51 24 52 25 53 25 54 55 1.5258 1.4896 1.4913 1.4822 1.4806 1.4802 1.5607 1.5601 1.5554 1.5397 1.1054 1.1038 1.5413 1.1034 1.1058 1.1204 1.1049 1.1069 1.1209 1.5449 1.102 1.1198 1.5448 1.1191 1.1021 1.4219 1.4229 1.5436 1.1074 1.1077 1.5435 1.1076 1.1074 1.11 1.1066 1.5268 1.121 1.1095 1.4123 1.0949 1.4122 1.0951 1.4165 1.418 1.4129 1.0963 1.4131 1.0963 1.0957 1.4143 1.0977 1.4121 1.0959 1.4138 1.0962 1.4155 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 3 8 6 6 7 1 1 1 4 4 5 3 3 3 6 6 26 3 3 3 7 7 28 2 2 2 4 4 30 2 2 2 5 5 32 1 1 1 11 11 34 1 1 1 12 12 36 3 3 15 8 8 8 13 13 38 9 9 9 13 13 40 11 11 11 12 12 42 2 2 2 17 17 44 10 10 18 10 10 19 14 14 21 15 15 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 8 9 9 7 14 14 4 5 10 5 10 10 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 15 16 16 13 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 17 44 45 44 45 45 18 46 46 19 47 47 21 22 22 20 48 48 20 49 49 19 50 50 23 51 51 24 52 52 25 53 53 25 54 54 24 55 55 116.1643 115.2114 109.5984 110.5778 112.6953 112.5239 107.6405 108.5522 110.3672 104.7109 113.0355 112.2413 113.6161 106.5399 112.3176 109.2319 107.9242 106.9784 113.1089 112.3599 107.0384 107.5591 109.2381 107.3642 110.9895 110.9179 108.4258 110.009 109.1942 107.1999 111.1898 108.4031 111.5466 108.9454 109.4309 107.2053 110.7366 109.4194 111.5552 108.7929 108.7096 107.5346 110.8762 111.3183 109.3549 108.9546 108.9272 107.3151 121.6592 121.129 117.0017 110.9142 108.7314 109.0794 109.5624 110.7431 107.7315 110.9171 109.0586 108.7712 110.7277 109.576 107.7118 109.5374 109.3522 110.7601 109.3928 110.7363 107.0133 113.1902 112.1128 106.9727 109.0961 108.8742 106.2997 121.6846 119.9951 118.3188 121.6574 120.0495 118.2916 120.5858 120.5238 118.8475 120.3635 119.6045 120.0318 120.3651 119.601 120.0338 118.9266 120.5406 120.5327 120.7262 119.5077 119.7659 120.5768 118.244 121.1744 120.0829 119.8854 120.0308 120.2566 119.8368 119.9066 119.5081 120.2128 120.2787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 14 14 14 6 6 6 14 14 14 6 6 6 7 7 7 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 3 3 16 16 3 3 15 15 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 2 2 44 44 45 45 10 10 46 46 10 10 47 47 14 14 22 22 14 14 21 21 15 15 48 48 16 16 49 49 17 17 51 51 17 17 52 52 21 21 53 53 22 22 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 5 10 4 5 10 11 34 35 11 34 35 12 36 37 12 36 37 4 30 31 4 30 31 5 32 33 5 32 33 17 44 45 17 44 45 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 15 16 15 16 15 16 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 13 38 39 13 38 39 13 38 39 13 40 41 13 40 41 13 40 41 18 46 18 46 19 47 19 47 12 42 43 12 42 43 12 42 43 11 42 43 11 42 43 11 42 43 21 22 21 22 21 22 20 48 20 48 20 49 20 49 23 51 23 51 24 52 24 52 19 50 19 50 18 50 18 50 25 53 25 53 25 54 25 54 24 55 24 55 23 55 23 -167.8374 -55.0197 68.3798 62.0443 174.8619 -61.7385 166.3499 46.435 -72.4293 -60.9082 179.177 60.3126 -165.9755 72.5572 -45.8483 60.7908 -60.6765 -179.082 57.4212 -65.1934 177.3539 -175.671 61.7144 -55.7384 -57.8946 -177.6278 64.5627 175.1027 55.3696 -62.44 69.657 -54.2768 -170.4287 -164.4783 71.5879 -44.564 169.8656 49.5435 -67.2762 54.4823 -65.8398 177.3405 -67.9892 171.6886 54.8689 -169.2712 68.7094 -48.9094 -54.5249 -176.5444 65.8369 68.462 -53.5574 -171.1762 91.2764 -83.2984 -29.3286 156.0966 -147.4932 37.932 -58.2832 64.8561 -177.757 60.5067 -176.354 -58.9671 176.476 -60.3847 57.0021 58.8772 178.2874 -64.7946 -176.4526 -57.0424 59.8756 -60.2228 59.1874 176.1055 58.1109 -62.425 -179.6553 178.4001 57.8642 -59.3661 -64.776 174.688 57.4578 -57.7657 -179.9681 62.8145 65.0803 -57.1221 -174.3395 -178.1474 59.6502 -57.5672 -175.17 5.2832 -0.3815 -179.9284 175.1553 -5.2939 0.3374 179.8883 -53.7464 66.1253 -176.1785 66.2957 -173.8327 -56.1364 -175.0062 -55.1345 62.5617 53.5563 -66.2905 176.0025 174.7812 54.9344 -62.7725 -66.5458 173.6075 55.9005 -144.9105 37.5004 -19.3416 163.0693 96.2682 -81.3209 0.1714 -179.6508 179.7256 -0.0966 -0.0828 179.7687 -179.6413 0.2102 -177.1368 3.015 0.4923 -179.356 177.379 -3.4082 -0.2515 178.9613 0.0979 -179.8067 179.9193 0.0147 -0.1412 179.7635 -179.992 -0.0874 -0.3364 -179.9861 179.5115 -0.1383 -0.1455 179.9229 -179.335 0.7334 -0.0666 -179.8177 179.5827 -0.1684 0.3055 -179.9435 -179.7629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 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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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.9074 1.0158 0.2043 1.3773 -149.1140 -150.6614 -139.4578 -4.3554 3.5012 1.4449 -2.7029 -4.2503 6.9532 -4.3554 3.5012 1.4449 42.1269 32.6816 -1.8564 0.6124 -22.8954 11.3790 14.4273 12.2875 4.9447 11.5391 -10671.0412 -2448.1978 -1357.3510 -321.3900 212.7352 -172.0958 29.7038 20.0079 31.8212 -2115.6538 -1907.0324 -630.4278 27.4648 -9.0669 -33.9667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:25,20,13,23,24,18,19,11,12,21,22,15,16,4,5,8,9,6,7,14,17,10,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,21.3,22.3/rA:55NNCCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s1;s3;s8;s9;s11s12;s2;s10;s10;s14;s15;s16;s18s19;s17;s17;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551518 0.1131341 0.0976388 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= 297 297 297 297 297 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18896 LenP2D= 58081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.50D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 295 296 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1002.05560226127 -1002.20989906815 -0.154296806873 -1002.49337265611 -0.283473587962 -1002.49411315055 -0.000740494445 -1002.50320113719 -0.009087986639 -1002.50361810667 -0.000416969479 -1002.50366672555 -0.000048618882 -1002.50367357483 -0.000006849279 -1002.50346318766 0.000210387178 -1002.50347231845 -0.000009130797 -1002.50347132179 0.000000996662 -1002.50347256942 -0.000001247629 -1002.50347257727 -0.000000007846 -1002.50347257801 -0.000000000742 -1002.50347257810 -0.000000000090 -1002.50347257810 -0.000000000004 -1002.50347258 16 9.988214912087e+02 -6.779345133339e+03 2.552681337863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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. -3.57000397e-01 3.99663176e-01 8.03610964e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011238990 -0.007853164 0.003959299 0.002650660 -0.005772595 0.000141290 0.021038831 0.000236164 -0.000356767 0.008280237 0.003633073 -0.009583664 0.011855280 0.005458475 -0.000808408 -0.010466477 -0.018354458 0.004011049 -0.005993983 -0.009415554 0.001108881 -0.024153620 -0.021728956 -0.001889990 -0.020355728 -0.025091681 0.011602501 0.031354442 -0.021446658 -0.013129679 -0.000893504 -0.007259307 -0.000231681 -0.002249948 -0.007074695 -0.001043708 -0.003475028 -0.002997772 0.000929371 0.010414395 -0.002964944 -0.006005174 -0.002415570 0.012272155 0.012479034 -0.006356995 0.012455924 -0.007217218 -0.018247595 0.009853492 -0.018440886 -0.001733752 0.004628317 0.008190547 -0.005493353 0.005711260 -0.006660055 -0.005607734 0.013737501 0.002389133 0.005441860 0.008868119 0.012271345 0.007535154 -0.010832280 -0.004168040 0.002139381 0.006172776 0.011258987 0.007377014 -0.010120714 -0.003160324 0.009842453 -0.003715777 0.008339336 -0.001999820 -0.003223768 -0.004424227 -0.006106535 0.003869618 0.004442691 -0.007068542 0.003784896 -0.001945153 -0.001150000 -0.003924949 0.005599919 -0.002595383 0.014252254 0.002346266 0.009924593 0.001400459 -0.000838516 0.004529530 -0.001279396 -0.005063228 -0.003511324 0.014779225 -0.000187258 0.008687770 0.003039323 -0.003395915 -0.000899308 0.014582816 0.001751131 -0.001227472 0.015197818 0.001399450 0.009412563 0.003427083 -0.002316720 0.002998866 -0.006245332 -0.001322265 -0.004449598 0.002707189 -0.005821737 -0.000180571 0.001480222 0.007709736 0.003002147 -0.006009435 -0.001673298 -0.004077872 0.007315129 0.001852528 -0.006029416 -0.004537251 0.001375820 -0.002962522 0.014503590 0.002541101 -0.002251565 -0.003376452 -0.006251039 0.005605331 -0.006645271 0.001276317 0.003195829 -0.005819824 -0.005069532 0.000248098 0.002646984 0.006236707 -0.002813063 0.003660916 -0.005052683 -0.002367796 0.006596056 0.001106334 -0.004974019 0.004674785 -0.000940732 -0.003198019 -0.001765177 -0.005877779 0.001210789 0.003269248 0.005972735 0.004492989 -0.005029131 -0.001564281 0.005306889 -0.001730326 0.004148448 0.031354442 0.008206769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.53769158221 -1002.53772711338 -0.000035531167 -1002.53791844681 -0.000191333429 -1002.53792416765 -0.000005720843 -1002.53792393498 0.000000232676 -1002.53792647923 -0.000002544256 -1002.53792656019 -0.000000080955 -1002.53792656201 -0.000000001826 -1002.53792656230 -0.000000000288 -1002.53792656238 -0.000000000075 -1002.53792656 10 9.971290462938e+02 -6.673179148148e+03 2.500627440046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 V V V V V -13.982774 -13.982043 -9.938668 -9.918774 -9.912994 -9.908077 -9.907883 -9.906332 -9.906249 -9.905405 -9.903429 -9.903209 -9.902528 -9.900419 -9.899846 -9.899431 -9.899218 -9.898862 -9.898046 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0.170336 0.175467 0.178617 0.181889 0.183753 0.187995 0.189776 0.192654 0.194239 0.195301 0.204951 0.208106 0.210051 0.211155 0.222156 0.224520 0.228706 0.232200 0.234464 0.236181 0.239677 0.248659 0.249875 0.261152 0.264892 0.273254 0.278283 0.282775 0.287757 0.293119 0.294966 0.298655 0.305503 0.307103 0.309260 0.313307 0.319999 0.327165 0.334153 0.336587 0.343554 0.347816 0.350228 0.350784 0.357149 0.362028 0.363388 0.367642 0.374097 0.376626 0.378145 0.382839 0.387725 0.395201 0.401728 0.405194 0.408724 0.412256 0.416321 0.419679 0.424449 0.429332 0.433985 0.434873 0.440253 0.445621 0.454601 0.459076 0.461454 0.469524 0.477081 0.483554 0.485895 0.491170 0.495113 0.501448 0.512401 0.527062 0.528544 0.538789 0.544048 0.552810 0.561401 0.579403 0.589143 0.602685 0.604895 0.615191 0.622542 0.628784 0.635432 0.638937 0.652327 0.662618 0.674855 0.686097 0.692776 0.719531 0.727170 0.751039 0.762293 0.789009 0.789964 0.823271 0.849545 0.866026 0.871127 0.886769 0.898188 0.902461 0.914390 0.917312 0.918977 0.924315 0.926230 0.942734 0.959100 0.967060 0.981451 0.991275 0.995457 0.999071 1.009377 1.020835 1.028585 1.042713 1.052240 1.056189 1.071336 1.076691 1.082376 1.093883 1.098348 1.113793 1.130536 1.141958 1.147632 1.154584 1.159046 1.167683 1.175924 1.182434 1.193862 1.202618 1.214677 1.243956 1.245092 1.266315 1.283175 1.295048 1.298293 1.316891 1.344007 1.352953 1.396460 1.405650 1.429503 1.450653 1.485694 1.498546 1.545062 1.576684 1.611561 1.657050 22.333002 22.359015 22.494713 22.538518 22.557112 22.562901 22.565686 22.583129 22.603556 22.622221 22.623643 22.637416 22.657493 22.668444 22.680913 22.684606 22.692647 22.693418 22.696912 22.722337 22.728668 22.785187 22.789316 31.562935 31.607475 22.048516 22.048631 15.960204 15.957118 15.957560 15.957319 15.954902 15.957663 15.955235 15.957695 15.955342 15.955284 15.956196 15.955973 15.954116 15.954164 15.956012 15.956164 15.955000 15.954464 15.955619 15.955578 15.958561 15.957419 15.957504 1.645431 1.683802 1.487775 1.493709 1.408919 1.488230 1.454014 1.560897 1.561089 1.481235 1.601752 1.614529 1.573435 1.519265 1.339611 1.512778 1.467677 1.424845 1.473110 1.477248 1.430268 1.232148 1.126407 1.027583 1.113255 1.056799 1.246969 1.118398 1.209741 1.250527 1.242543 1.168779 1.166446 1.257309 1.173006 1.184158 1.178800 1.159034 1.136647 1.199839 1.258125 1.279152 1.207185 1.232649 1.253005 1.221188 1.035886 1.252227 1.173412 1.322166 1.186587 1.355997 1.167380 1.360194 1.439607 1.315509 1.240655 1.308387 1.417842 1.450949 1.142579 1.209344 1.130829 1.190339 1.665516 1.707569 1.447613 1.383011 1.365367 1.400577 1.151239 1.380878 1.453077 1.334419 1.254289 1.219929 1.316583 1.125107 1.051266 1.362397 1.271656 1.177140 1.236820 1.264881 1.314686 1.202501 1.226097 1.316082 1.255921 1.264304 1.205416 1.154838 1.196129 1.261248 1.333527 1.355994 1.224952 1.316865 1.312000 1.280218 1.276656 1.380247 1.472441 1.320899 1.384435 1.394744 1.419994 1.416715 1.353238 1.337555 1.191538 1.210071 1.238762 1.307892 1.368452 1.307335 1.284391 1.269949 1.285644 1.429470 1.500751 1.505017 1.299242 1.461732 1.343514 1.475526 1.381815 1.532188 1.543843 1.458517 1.385441 1.418027 1.638701 1.825784 1.639203 1.568967 1.538203 1.709854 1.586317 1.613285 1.673068 1.674621 1.893291 1.870693 1.826947 1.665785 1.754244 1.901842 1.746027 1.691981 2.000655 1.935664 1.775145 1.812440 1.815706 2.012026 2.138729 2.095332 2.222472 2.106287 2.328460 1.954463 2.318639 2.233739 2.152398 2.054033 1.968855 2.216022 1.857772 2.080664 1.995946 2.146898 2.176547 2.120874 2.066584 2.067268 1.917556 2.054822 2.011593 1.858232 2.111215 2.042805 1.931861 2.270045 2.218376 3.259003 1.851726 2.955478 2.333904 2.007573 2.039481 1.895934 2.108801 2.768581 2.741327 2.297981 2.529482 1.965591 2.402747 2.273294 2.388198 2.401225 2.870830 2.776629 2.670260 2.734679 2.859627 2.885051 2.918220 2.805663 2.870236 2.830154 2.897511 2.960040 2.960465 2.917046 2.912692 2.932988 2.966223 2.878663 2.958196 2.934782 2.961240 2.872684 2.714376 2.874921 2.957081 2.758328 2.815900 2.626984 2.663889 2.702387 2.675369 2.728655 2.684981 2.754961 2.636171 2.718917 2.677300 2.570476 2.769005 2.741898 2.696830 2.697046 2.901541 2.977001 2.737623 2.941953 2.781684 2.783361 2.868264 2.822122 2.823760 3.122717 2.893780 2.907559 2.949631 3.078891 3.970019 4.312241 57.407553 57.407595 57.411785 57.409670 57.410657 57.407752 57.407496 57.404355 57.412263 57.410001 57.402057 57.403631 57.389172 57.398870 57.385436 57.373348 57.394864 57.394281 57.394856 57.391797 57.391600 57.381266 57.382335 80.072260 80.069344 9.971290462938D+02 PT15636.200S 2017-04-29T00:07:44.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15942 0.83065 0.83074 0.83766 0.95569 1.14052 0.92112 0.07686 0.31650 0.01699 1.15939 0.83080 0.83450 0.74775 0.91207 1.20211 0.91020 0.04934 0.36140 0.01352 1.17435 0.81377 0.72488 0.55733 0.84142 0.83740 0.89222 -0.06887 -0.08046 -0.00470 1.17423 0.81404 0.71915 0.67258 0.86308 0.91449 0.90612 0.11738 0.22035 0.18930 1.17423 0.81405 0.72036 0.66464 0.88340 0.91984 0.87935 0.12455 0.21415 0.15963 1.17425 0.81408 0.72750 0.64611 0.91139 0.92536 0.82762 0.13660 0.18227 0.06746 1.17427 0.81412 0.72925 0.63978 0.84672 0.92733 0.88204 0.07606 0.18411 0.13407 1.17422 0.81413 0.72835 0.63423 0.84570 0.92843 0.89962 0.05555 0.15629 0.12930 1.17421 0.81412 0.72832 0.63468 0.92479 0.93234 0.81816 0.11414 0.15939 0.06940 1.17432 0.81381 0.74975 0.38596 0.81059 0.88089 0.92505 0.14567 -0.04388 -0.25976 1.17424 0.81418 0.72231 0.61821 0.89612 0.90294 0.88267 0.12829 0.17913 0.12082 1.17424 0.81418 0.72210 0.61878 0.87581 0.90116 0.90477 0.08430 0.18268 0.16200 1.17425 0.81424 0.72556 0.59457 0.88978 0.92187 0.86845 0.15164 0.21201 0.06259 1.17424 0.81407 0.72953 0.68453 0.84000 0.90894 0.92817 0.04963 0.21865 0.18102 1.17431 0.81394 0.75182 0.52181 0.80548 0.90961 0.93561 0.21884 0.05995 0.18092 1.17431 0.81394 0.75150 0.52571 0.80330 0.90752 0.93891 0.20170 0.04675 0.21404 1.17434 0.81386 0.75816 0.36066 0.86452 0.86211 0.88684 -0.01148 -0.07899 -0.11138 1.17436 0.81405 0.75200 0.53770 0.79240 0.90404 0.93327 0.19144 0.06708 0.13161 1.17436 0.81405 0.75223 0.53587 0.79573 0.90609 0.92740 0.23162 0.09223 0.06238 1.17437 0.81412 0.75412 0.52755 0.79885 0.91428 0.91546 0.21119 0.15970 -0.02041 1.17434 0.81397 0.75330 0.52273 0.87574 0.87213 0.89240 0.16502 0.23767 0.09470 1.17435 0.81400 0.75420 0.52916 0.86778 0.86121 0.90708 0.11431 0.16636 0.22903 1.17437 0.81409 0.75451 0.50918 0.86299 0.86035 0.90340 0.06845 0.11719 0.19303 1.17438 0.81410 0.75551 0.50897 0.87247 0.86626 0.88682 0.14723 0.18942 0.02552 1.17438 0.81413 0.75513 0.51736 0.87604 0.85628 0.89392 0.17210 0.09357 0.09298 0.51215 0.24194 0.52368 0.27952 0.52286 0.28621 0.51195 0.24366 0.52092 0.27613 0.52176 0.23588 0.52119 0.27046 0.52114 0.27844 0.52421 0.26634 0.52160 0.26712 0.52249 0.26490 0.52450 0.25836 0.51746 0.27523 0.51929 0.28896 0.51939 0.28861 0.51738 0.27519 0.51866 0.28716 0.52075 0.26108 0.51994 0.28589 0.52006 0.26380 0.52446 0.22827 0.52405 0.23278 0.52187 0.24763 0.52176 0.24812 0.52101 0.24756 0.52156 0.22719 0.52045 0.23519 0.52145 0.24888 0.52118 0.24991 0.52087 0.24792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.086153 -0.021075 0.312662 -0.590699 -0.554209 -0.412629 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0.44025 0.44562 0.45460 0.45908 0.46145 0.46952 0.47708 0.48355 0.48590 0.49117 0.49511 0.50145 0.51240 0.52706 0.52854 0.53879 0.54405 0.55281 0.56140 0.57940 0.58914 0.60269 0.60490 0.61519 0.62254 0.62878 0.63543 0.63894 0.65233 0.66262 0.67486 0.68610 0.69278 0.71953 0.72717 0.75104 0.76229 0.78901 0.78996 0.82327 0.84955 0.86603 0.87113 0.88677 0.89819 0.90246 0.91439 0.91731 0.91898 0.92432 0.92623 0.94273 0.95910 0.96706 0.98145 0.99128 0.99546 0.99907 1.00938 1.02084 1.02858 1.04271 1.05224 1.05619 1.07134 1.07669 1.08238 1.09388 1.09835 1.11379 1.13054 1.14196 1.14763 1.15458 1.15905 1.16768 1.17592 1.18243 1.19386 1.20262 1.21468 1.24396 1.24509 1.26632 1.28318 1.29505 1.29829 1.31689 1.34401 1.35295 1.39646 1.40565 1.42950 1.45065 1.48569 1.49855 1.54506 1.57668 1.61156 1.65705 22.33300 22.35901 22.49471 22.53852 22.55711 22.56290 22.56569 22.58313 22.60356 22.62222 22.62364 22.63742 22.65749 22.66844 22.68091 22.68461 22.69265 22.69342 22.69691 22.72234 22.72867 22.78519 22.78932 31.56293 31.60747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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|V|V|V|V|V -13.98277 -13.98204 -9.93867 -9.91877 -9.91299 -9.90808 -9.90788 -9.90633 -9.90625 -9.90540 -9.90343 -9.90321 -9.90253 -9.90042 -9.89985 -9.89943 -9.89922 -9.89886 -9.89805 -9.89249 -9.88831 -9.88578 -9.88423 -9.88386 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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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15945 0.83075 0.82522 0.82983 0.97129 1.11366 0.90405 0.12194 0.33752 0.02623 1.15940 0.83083 0.83046 0.76385 0.90331 1.19974 0.90854 0.06128 0.39296 0.02611 1.17444 0.81382 0.72476 0.57348 0.82340 0.81596 0.89081 -0.03063 -0.05908 0.01011 1.17426 0.81407 0.72055 0.66446 0.85708 0.91263 0.90070 0.09490 0.21985 0.17473 1.17426 0.81407 0.71999 0.67137 0.87900 0.91583 0.87493 0.11934 0.21378 0.14725 1.17431 0.81413 0.72637 0.66475 0.90206 0.91998 0.81574 0.10599 0.18679 0.08031 1.17432 0.81414 0.72758 0.65696 0.84476 0.91460 0.87365 0.07520 0.18292 0.12883 1.17431 0.81417 0.72919 0.64930 0.85626 0.90566 0.87377 0.09240 0.13854 0.12590 1.17431 0.81417 0.72930 0.64641 0.91137 0.90663 0.81729 0.13353 0.13160 0.08342 1.17441 0.81388 0.75012 0.43978 0.80310 0.86492 0.90654 0.11833 -0.06082 -0.26100 1.17429 0.81421 0.72297 0.62903 0.89927 0.87859 0.87990 0.13725 0.13483 0.13210 1.17429 0.81421 0.72294 0.62910 0.88382 0.87922 0.89506 0.11256 0.13633 0.15740 1.17430 0.81427 0.72448 0.61241 0.88089 0.91776 0.85594 0.14702 0.21755 0.06097 1.17431 0.81411 0.72926 0.67827 0.81844 0.89560 0.93137 0.04561 0.20010 0.19017 1.17437 0.81399 0.75057 0.55495 0.80941 0.89056 0.91877 0.22153 0.08212 0.16664 1.17437 0.81399 0.75062 0.55360 0.80331 0.88960 0.92544 0.19214 0.07558 0.20010 1.17442 0.81396 0.75701 0.40242 0.87171 0.91599 0.78839 -0.06081 -0.24804 0.13434 1.17441 0.81410 0.75259 0.54205 0.79720 0.88563 0.92352 0.17263 0.08334 0.12399 1.17441 0.81410 0.75260 0.54231 0.80272 0.88619 0.91745 0.22368 0.09146 0.06573 1.17441 0.81416 0.75393 0.54185 0.80402 0.89840 0.90282 0.20559 0.16192 -0.00972 1.17439 0.81406 0.75072 0.55633 0.88247 0.93266 0.79724 0.11235 0.22360 0.20633 1.17438 0.81401 0.75137 0.56014 0.90013 0.91978 0.79287 0.14180 0.11489 0.21231 1.17442 0.81415 0.75514 0.51952 0.88913 0.92011 0.79308 0.13901 0.00585 0.21218 1.17442 0.81413 0.75459 0.52575 0.87765 0.93612 0.78902 0.01890 0.15135 0.18939 1.17442 0.81417 0.75473 0.53365 0.89162 0.91276 0.79777 0.14349 0.00318 0.22143 0.50984 0.24776 0.51850 0.29813 0.51859 0.29533 0.51002 0.25417 0.51179 0.28144 0.51578 0.26031 0.51670 0.28145 0.51098 0.29352 0.52152 0.26917 0.51141 0.29780 0.51087 0.29751 0.52121 0.27777 0.51219 0.28526 0.51394 0.29763 0.51386 0.29774 0.51228 0.28445 0.51299 0.29635 0.51576 0.27078 0.51133 0.29602 0.51243 0.26813 0.51911 0.25538 0.51911 0.26083 0.51675 0.25938 0.51679 0.25964 0.51610 0.25606 0.51641 0.25202 0.51199 0.22104 0.51650 0.26062 0.51647 0.26029 0.51620 0.25817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119936 -0.076497 0.262922 -0.533246 -0.529814 -0.390443 -0.392959 -0.359516 -0.348012 0.450728 -0.402433 -0.404943 -0.405608 -0.477232 -0.382909 -0.378745 0.450625 -0.269459 -0.270647 -0.247375 -0.450136 -0.381687 -0.222587 -0.231315 -0.247231 0.242402 0.183372 0.186078 0.235817 0.206767 0.223917 0.201851 0.195494 0.209313 0.190795 0.191619 0.201027 0.202551 0.188437 0.188395 0.203269 0.190654 0.213457 0.192645 0.219438 0.225514 0.220061 0.223872 0.223578 0.227843 0.231576 0.266965 0.222880 0.223237 0.225629 0.00000 -4.08143412e-01 3.19087652e-01 -1.27509773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0374 0.8110 -0.0324 1.3172 -149.1437 -146.0619 -144.9258 0.1278 4.5811 -0.8694 -2.4332 0.6486 1.7846 0.1278 4.5811 -0.8694 51.2320 16.1183 -10.1324 10.7000 11.5404 24.5415 -8.3951 11.3236 7.2946 -4.1177 -11152.9017 -2992.3930 -1166.0933 1.3646 319.1560 -166.8703 60.1056 -61.2143 49.6185 -2208.2665 -2101.5917 -699.1073 -40.4585 -0.4857 -25.4818 0 -1002.5379266 8.189E-9 1.217E-5 -1.8090445,0.48222,1.3268245,0.0950501,3.4059294,-0.6463559 C01 [X(C23H30N2)] -0.4081434 0.3190877 -0.012751 @ 0.000002237 0.000037271 0.000006221 0.000040541 -0.000033751 -0.000015589 0.000003201 -0.000063700 0.000004143 0.000003212 0.000006139 -0.000008743 0.000005718 0.000019045 0.000013126 -0.000027793 0.000014246 0.000051808 -0.000034629 0.000016460 -0.000034993 0.000000279 -0.000012168 -0.000006597 0.000008662 -0.000031501 -0.000008973 0.000001453 0.000039037 -0.000013886 0.000005014 0.000006438 0.000007860 -0.000009545 0.000005321 -0.000021441 0.000005440 0.000010574 0.000001020 -0.000005854 0.000007831 0.000001633 -0.000003810 -0.000000339 0.000004251 -0.000003835 0.000004762 0.000008595 -0.000015119 0.000000999 -0.000007525 0.000001167 0.000003982 -0.000003477 -0.000004870 -0.000001829 0.000000197 0.000000777 -0.000010434 0.000001611 -0.000008044 0.000003122 -0.000001252 0.000026868 -0.000020359 0.000018375 0.000001938 -0.000006800 0.000002631 -0.000009899 0.000007345 -0.000009731 0.000001794 0.000010172 0.000006500 0.000007575 -0.000002861 0.000001791 0.000011966 0.000000651 -0.000006927 0.000002720 0.000005861 -0.000007508 -0.000001049 0.000000066 0.000005189 -0.000002090 0.000000017 -0.000001865 -0.000000864 -0.000005045 -0.000002702 0.000001510 -0.000005058 0.000003932 0.000011365 -0.000002933 0.000008203 -0.000006049 -0.000009392 -0.000002368 -0.000000200 -0.000002491 -0.000008369 -0.000009725 0.000001846 -0.000001258 -0.000002258 -0.000010997 0.000002278 0.000003492 0.000005166 0.000000342 0.000001914 0.000005360 -0.000007296 -0.000000926 0.000001476 -0.000001942 0.000004837 -0.000002556 0.000002038 -0.000003284 -0.000008338 -0.000005053 0.000007891 -0.000002894 -0.000002778 -0.000000744 0.000005859 0.000009781 0.000005464 -0.000001269 0.000006359 -0.000005668 0.000008203 0.000000593 -0.000004249 -0.000006922 -0.000000165 -0.000004059 -0.000005435 0.000000493 0.000001274 -0.000000685 0.000000663 0.000001804 0.000000120 0.000000382 0.000006299 0.000001932 0.000007685 -0.000006257 0.000010344 -0.000005413 -0.000001867 0.000003870 0.000003196 -0.000001864 0.000002587 0.000003509 -0.000001860 0.000001653 0.000001447 304.25949999999983 AuxInfo=1/0/N:25,20,13,23,24,18,19,11,12,21,22,15,16,4,5,8,9,6,7,14,17,10,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,21.3,22.3/rA:55NNCCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s1;s3;s8;s9;s11s12;s2;s10;s10;s14;s15;s16;s18s19;s17;s17;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000026278 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:25,20,13,23,24,18,19,11,12,21,22,15,16,4,5,8,9,6,7,14,17,10,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,21.3,22.3/rA:55NNCCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s1;s3;s8;s9;s11s12;s2;s10;s10;s14;s15;s16;s18s19;s17;s17;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24910.inp" -scrdir="/scratch/" chk=000026278-Freq.chk nprocshared=4 mem=3GB #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 000026278 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000232 0.000048 0.076118 0.023339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.981258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.8847685965 310 720 310 91 91 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 55 55 55 1.00e+00 60 F C23H30N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:25,20,13,23,24,18,19,11,12,21,22,15,16,4,5,8,9,6,7,14,17,10,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,21.3,22.3/rA:55NNCCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s1;s3;s8;s9;s11s12;s2;s10;s10;s14;s15;s16;s18s19;s17;s17;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551518 0.1131341 0.0976388 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= 22155 NPrTT= 111300 LenC2= 18896 LenP2D= 58081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.50D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 295 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1002.12739372536 -1002.26700137568 -0.139607650317 -1002.52984672507 -0.262845349397 -1002.53020854810 -0.000361823026 -1002.53732602145 -0.007117473349 -1002.53768575929 -0.000359737847 -1002.53771591351 -0.000030154215 -1002.53772239162 -0.000006478115 -1002.53789112442 -0.000168732797 -1002.53789973204 -0.000008607617 -1002.53789820303 0.000001529007 -1002.53790010088 -0.000001897849 -1002.53790012063 -0.000000019747 -1002.53790012154 -0.000000000916 -1002.53790012167 -0.000000000123 -1002.53790012165 0.000000000015 -1002.53790012 16 9.971291264083e+02 -6.673179188380e+03 2.500627393254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 402653184 MDV= 402455035 LenX= 402455035 LenY= 402358494 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652320 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= 730000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.39D+02 7.73D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 9.11D+01 2.01D+00. 165 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.35D-01 5.37D-02. 165 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 6.99D-05 7.03D-04. 82 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.41D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.39D-12 7.12D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 9.39D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 748 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.406 11.197 266.999 24.738 -1.749 207.599 410.085 39.528 498.911 67.979 -8.931 402.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12856.100S 2017-04-29T01:01:40.000+02:00 -13.98279 -13.98204 -9.93867 -9.91878 -9.91299 -9.90808 -9.90788 -9.90632 -9.90625 -9.90541 -9.90343 -9.90321 -9.90253 -9.90042 -9.89985 -9.89943 -9.89922 -9.89886 -9.89805 -9.89249 -9.88831 -9.88577 -9.88423 -9.88386 -9.88344 -0.84272 -0.82926 -0.77199 -0.76773 -0.73098 -0.69732 -0.68289 -0.68047 -0.66832 -0.66736 -0.66573 -0.66155 -0.61254 -0.57493 -0.57190 -0.54690 -0.54050 -0.53891 -0.53534 -0.52813 -0.51107 -0.48488 -0.48357 -0.45566 -0.45056 -0.44797 -0.42004 -0.41203 -0.40649 -0.40600 -0.39918 -0.39709 -0.39167 -0.38830 -0.38233 -0.37529 -0.37249 -0.36574 -0.36241 -0.36037 -0.35671 -0.35307 -0.34668 -0.33776 -0.33441 -0.32027 -0.31652 -0.31434 -0.30814 -0.30208 -0.29717 -0.29506 -0.29267 -0.29088 -0.28598 -0.28148 -0.27373 -0.27187 -0.26346 -0.25215 -0.22255 -0.21967 -0.21861 -0.21181 -0.16054 -0.15726 -0.03628 -0.03512 -0.03153 -0.03037 0.06526 0.08061 0.09015 0.09447 0.10080 0.10216 0.10481 0.10592 0.10792 0.11036 0.11673 0.12108 0.12346 0.12800 0.13102 0.13365 0.13534 0.13715 0.13899 0.14155 0.14656 0.14926 0.15281 0.15770 0.16330 0.16875 0.17034 0.17547 0.17862 0.18189 0.18375 0.18800 0.18978 0.19265 0.19424 0.19530 0.20496 0.20811 0.21005 0.21116 0.22215 0.22452 0.22870 0.23220 0.23447 0.23618 0.23968 0.24866 0.24988 0.26115 0.26489 0.27325 0.27829 0.28278 0.28776 0.29312 0.29499 0.29866 0.30551 0.30710 0.30926 0.31332 0.32000 0.32716 0.33415 0.33659 0.34356 0.34782 0.35023 0.35078 0.35714 0.36203 0.36339 0.36764 0.37409 0.37662 0.37814 0.38283 0.38772 0.39521 0.40173 0.40520 0.40872 0.41226 0.41631 0.41967 0.42445 0.42934 0.43398 0.43488 0.44025 0.44562 0.45460 0.45908 0.46145 0.46952 0.47708 0.48356 0.48590 0.49117 0.49511 0.50145 0.51240 0.52706 0.52856 0.53879 0.54405 0.55282 0.56140 0.57941 0.58915 0.60269 0.60489 0.61520 0.62255 0.62878 0.63545 0.63895 0.65233 0.66262 0.67486 0.68610 0.69278 0.71953 0.72718 0.75105 0.76230 0.78901 0.78996 0.82328 0.84956 0.86604 0.87113 0.88677 0.89818 0.90247 0.91439 0.91731 0.91898 0.92431 0.92623 0.94274 0.95910 0.96707 0.98145 0.99128 0.99547 0.99907 1.00937 1.02085 1.02859 1.04271 1.05224 1.05620 1.07134 1.07670 1.08239 1.09388 1.09836 1.11380 1.13054 1.14196 1.14764 1.15459 1.15905 1.16768 1.17592 1.18243 1.19386 1.20262 1.21467 1.24396 1.24509 1.26631 1.28318 1.29505 1.29830 1.31689 1.34401 1.35296 1.39646 1.40565 1.42951 1.45064 1.48570 1.49855 1.54505 1.57669 1.61155 1.65704 22.33300 22.35901 22.49471 22.53852 22.55711 22.56290 22.56569 22.58313 22.60356 22.62222 22.62364 22.63742 22.65749 22.66844 22.68091 22.68461 22.69264 22.69342 22.69691 22.72234 22.72867 22.78519 22.78931 31.56292 31.60747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119909 -0.076524 0.262936 -0.533216 -0.529821 -0.390350 -0.393022 -0.359352 -0.348181 0.450749 -0.402278 -0.404766 -0.405757 -0.477268 -0.382987 -0.378683 0.450625 -0.269464 -0.270680 -0.247369 -0.450092 -0.381710 -0.222590 -0.231315 -0.247237 0.242420 0.183346 0.186080 0.235812 0.206731 0.223897 0.201864 0.195497 0.209281 0.190722 0.191625 0.201039 0.202502 0.188414 0.188378 0.203244 0.190674 0.213462 0.192660 0.219447 0.225518 0.220040 0.223876 0.223591 0.227845 0.231563 0.266977 0.222886 0.223237 0.225635 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 N N C C C C C C C C C C C C C C C C C C C C C C C -0.119909 -0.076524 0.262936 -0.107449 -0.107930 0.040277 0.004338 0.040650 0.044482 0.450749 -0.011362 -0.013144 -0.001621 -0.065161 -0.157469 -0.158643 0.450625 -0.045588 -0.047089 -0.019524 -0.218529 -0.114733 0.000296 -0.008079 -0.021601 0.00000 4.03985016e-01 3.24834159e-01 -3.70136004e-03 2.81406266e+02 1.11966800e+01 2.66998766e+02 2.47379914e+01 -1.74863013e+00 2.07598872e+02 -6.7771 -0.0007 -0.0006 -0.0005 5.1193 9.1341 17.0224 27.3459 33.9354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0958 27.0713 33.9316 39.2328 56.8336 64.5205 74.3724 128.6519 139.0859 159.5773 191.7560 200.4653 218.0844 236.4340 247.2108 278.0237 303.3149 311.6766 330.4503 333.0758 356.7799 385.3009 401.0664 404.1289 406.3684 441.6683 449.4094 463.9271 476.5160 492.3629 497.8491 535.4491 570.5442 602.3748 617.0132 619.0888 641.0050 683.9718 703.8219 705.3705 740.1136 754.8496 780.9362 798.8287 805.3726 809.7836 818.5197 850.5173 851.9531 855.6822 860.6551 885.8715 913.8574 914.9474 921.3943 947.7263 958.9518 961.4071 974.7468 982.9509 989.6289 990.2850 991.6495 996.3304 1003.4702 1009.6318 1023.6537 1026.8121 1028.4495 1036.4388 1056.2298 1071.7409 1074.3480 1077.8256 1085.0584 1101.6423 1116.9376 1128.3235 1131.4750 1145.3550 1150.5074 1164.8749 1168.6181 1169.6404 1173.3525 1179.1570 1185.7646 1201.3896 1209.5713 1212.9361 1244.3205 1258.7430 1264.4278 1274.7669 1286.4935 1291.2481 1300.5054 1310.1766 1314.7126 1321.3292 1331.8733 1338.1138 1339.1265 1342.7640 1349.7476 1355.0875 1365.0001 1371.4445 1373.4346 1382.7916 1398.1974 1432.5189 1440.2085 1451.6048 1458.6654 1459.5473 1460.9814 1466.3981 1471.1187 1473.5133 1475.2494 1480.8671 1482.2934 1484.8527 1491.8664 1584.1527 1593.9989 1607.8730 1614.6742 2838.5178 2847.3383 2852.2585 2858.9376 2866.8831 2966.6521 2981.3895 2981.7483 2982.3390 3003.5740 3010.7222 3019.8487 3030.3526 3037.8023 3040.4892 3050.3769 3060.9702 3065.8700 3070.5672 3073.8842 3111.1376 3118.8022 3121.3405 3125.9076 3134.2557 3142.4212 3145.4965 3148.2102 3160.1078 3162.4766 3.5708 3.9042 3.9710 4.3226 4.4160 3.2731 4.1626 3.4604 3.8177 2.6675 4.2963 3.2546 2.3942 3.3008 3.8489 2.8331 2.6830 2.3791 2.2491 2.4844 3.1845 2.1959 2.0729 2.7341 2.8444 2.9384 2.9931 2.8822 3.0810 3.1391 2.4247 2.3873 3.3861 4.1655 6.2342 6.3551 2.4474 4.5537 1.6241 2.2221 1.5626 2.3470 3.0280 2.9762 1.5193 3.1766 1.5926 1.5665 1.7511 1.5783 1.2491 2.2209 1.9144 1.6537 1.6022 1.8802 1.3544 2.5598 1.3937 1.3828 5.4836 4.6588 1.3915 1.4149 2.8120 1.6775 1.9361 2.0281 2.5682 2.4712 2.0019 1.6056 1.8804 1.8410 1.7097 2.3470 2.8201 2.7201 2.5948 1.2550 2.4022 1.9072 1.1837 1.7150 1.0953 1.1147 1.1606 1.1283 1.8740 1.6921 1.9602 1.2682 1.2623 1.3658 1.5014 1.4427 1.3789 1.3522 1.4134 1.3554 1.3103 1.4359 1.4228 1.4313 1.4878 1.4640 1.4120 1.4384 5.6620 3.3008 1.6855 2.2392 2.0980 1.0909 1.1096 1.0880 1.0894 1.0995 1.1116 1.2316 1.0836 1.3087 1.8440 1.2788 1.2701 5.7084 6.1760 5.9867 6.1402 1.0707 1.0714 1.0711 1.0695 1.0706 1.0617 1.0596 1.0859 1.0627 1.0698 1.0624 1.0769 1.0970 1.0861 1.1028 1.1026 1.0949 1.0949 1.0921 1.0940 1.0867 1.0841 1.0862 1.0873 1.0916 1.0911 1.0954 1.0946 1.1014 1.1009 0.0005 0.0017 0.0027 0.0039 0.0084 0.0080 0.0136 0.0337 0.0435 0.0400 0.0931 0.0771 0.0671 0.1087 0.1386 0.1290 0.1454 0.1362 0.1447 0.1624 0.2388 0.1921 0.1965 0.2631 0.2767 0.3377 0.3562 0.3655 0.4122 0.4484 0.3541 0.4033 0.6494 0.8905 1.3984 1.4351 0.5925 1.2551 0.4740 0.6514 0.5043 0.7879 1.0880 1.1190 0.5806 1.2273 0.6287 0.6677 0.7488 0.6809 0.5452 1.0269 0.9420 0.8157 0.8014 0.9950 0.7338 1.3940 0.7802 0.7872 3.1642 2.6918 0.8062 0.8275 1.6683 1.0075 1.1953 1.2599 1.6004 1.5641 1.3158 1.0866 1.2788 1.2601 1.1860 1.6782 2.0729 2.0403 1.9572 0.9700 1.8734 1.5248 0.9524 1.3823 0.8885 0.9131 0.9614 0.9595 1.6154 1.4668 1.7882 1.1839 1.1890 1.3077 1.4640 1.4173 1.3741 1.3676 1.4394 1.3943 1.3694 1.5148 1.5033 1.5205 1.5970 1.5839 1.5501 1.5940 6.2927 3.7186 1.9415 2.7073 2.5639 1.3543 1.3910 1.3656 1.3701 1.3930 1.4174 1.5755 1.3894 1.6909 2.3871 1.6612 1.6656 8.4403 9.2456 9.1189 9.4320 5.0830 5.1178 5.1341 5.1504 5.1842 5.5052 5.5494 5.6885 5.5690 5.6861 5.6739 5.7862 5.9351 5.9051 6.0064 6.0447 6.0445 6.0638 6.0667 6.0903 6.1970 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