Gaussian 09 GINC-KIMIK2157 CBGUSER 000005673 EM64L-G09RevD.01 14-Apr-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 324.24759999999975 0 1 AuxInfo=1/0/N:19,26,11,25,23,24,10,21,22,15,7,9,12,14,17,13,18,16,8,6,20,5,3,4,2,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,25.1/rA:52OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s1s2s16;s17;s18;s21;s22s23;s1;s25;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14887.inp" -scrdir="/scratch/" chk=000005673.chk nprocshared=12 mem=21GB #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 000005673 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 21 21 22 22 23 23 24 25 25 25 26 26 26 20 25 20 6 9 12 8 16 18 6 7 11 14 8 27 10 28 29 13 10 30 31 32 33 19 34 35 15 36 37 15 17 16 38 39 40 20 18 21 22 41 42 43 23 44 24 45 24 46 47 26 48 49 50 51 52 1.3564 1.4313 1.2201 1.4853 1.4674 1.4871 1.3737 1.4032 1.4001 1.5604 1.546 1.5443 1.5344 1.4959 1.0952 1.5257 1.0989 1.0976 1.367 1.5262 1.0968 1.0969 1.096 1.0965 1.5103 1.0957 1.0979 1.5539 1.0972 1.0987 1.4892 1.4148 1.3513 1.0893 1.0965 1.0957 1.4669 1.412 1.411 1.4071 1.0934 1.0929 1.097 1.3954 1.0868 1.3991 1.0843 1.3884 1.0864 1.0872 1.5138 1.0958 1.0958 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 9 8 8 16 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 10 10 28 4 4 6 3 3 3 10 10 30 7 7 7 9 9 32 5 5 5 19 19 34 3 3 3 15 15 36 8 8 15 5 5 16 12 12 12 13 13 39 4 4 14 13 13 18 4 4 17 11 11 11 41 41 42 1 1 2 17 17 23 18 18 24 21 21 24 22 22 23 1 1 1 26 26 48 25 25 25 50 50 51 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 9 12 12 16 18 18 7 11 14 11 14 14 5 8 27 8 27 27 10 28 29 28 29 29 6 13 13 10 30 31 30 31 31 9 32 33 32 33 33 19 34 35 34 35 35 15 36 37 36 37 37 15 17 17 16 38 38 13 39 40 39 40 40 14 20 20 18 21 21 17 22 22 41 42 43 42 43 43 2 16 16 23 44 44 24 45 45 24 46 46 23 47 47 26 48 49 48 49 49 50 51 52 51 52 52 115.2943 113.3831 110.8663 111.4984 120.5812 106.8023 132.5898 110.9272 108.8701 110.8259 109.8364 107.9575 108.384 115.6112 110.848 105.5166 111.3894 109.5068 103.034 112.2077 110.1876 110.6744 108.1668 109.3309 106.0562 122.7782 111.415 125.76 111.7286 109.3096 111.8174 108.0973 108.8207 106.8842 111.0963 110.546 109.2154 110.1488 109.2835 106.4284 110.7819 111.7283 109.9645 108.9373 108.8191 106.4774 115.6764 110.0696 107.5081 109.4322 108.4108 105.1959 121.0003 106.5196 132.459 123.1075 116.9017 119.928 111.0699 109.4845 109.429 108.7965 110.4125 107.5745 120.4049 125.686 113.9085 107.4328 133.0802 119.4772 107.8144 131.89 120.2439 112.8462 114.555 108.5548 108.8871 105.1757 106.1902 127.8492 108.6127 123.5382 119.7851 120.4901 119.7236 119.0526 121.5346 119.4088 120.3471 119.7239 119.9258 121.0631 119.3296 119.6072 109.0152 109.4549 109.4621 109.7625 109.7611 109.3709 110.9624 110.5747 110.6006 108.8505 108.8629 106.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 20 20 20 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 16 16 18 18 8 8 18 18 8 8 16 16 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 11 11 3 3 5 5 27 27 5 5 5 28 28 28 29 29 29 4 4 6 6 3 3 3 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 8 8 8 17 17 17 8 8 15 15 5 5 38 38 4 4 14 14 13 13 21 21 13 13 18 18 4 4 17 17 17 17 44 44 18 18 45 45 21 21 46 46 1 1 1 48 48 48 49 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 20 20 25 25 25 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 16 16 16 16 18 18 18 18 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 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 2 16 26 48 49 5 8 27 5 8 27 10 30 31 10 30 31 15 36 37 15 36 37 6 13 6 13 14 20 14 20 17 22 17 22 3 8 27 3 8 27 3 8 27 10 28 29 10 28 29 10 28 29 19 34 35 19 34 35 19 34 35 16 38 16 38 16 38 4 13 4 13 4 13 9 32 33 9 32 33 9 32 33 15 17 15 17 7 32 33 7 32 33 7 32 33 41 42 43 41 42 43 41 42 43 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 18 21 18 21 4 20 4 20 1 2 1 2 4 22 4 22 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 50 51 52 50 51 52 50 51 52 0.0034 -179.9734 179.9999 -59.9322 59.9293 48.6354 -79.3405 169.7932 174.9424 46.9666 -63.8997 -54.6603 -174.2615 67.5898 179.3681 59.7669 -58.3818 -58.0847 177.2591 63.1879 69.2619 -55.3943 -169.4655 -5.0011 177.3572 176.6529 -0.9889 -11.1739 168.5284 166.6753 -13.6225 0.2453 177.5559 -177.8205 -0.5099 -44.2628 83.4439 -163.2455 76.7106 -155.5827 -42.2722 -164.1716 -36.4649 76.8457 47.2477 -73.3438 169.674 -73.1537 166.2547 49.2725 168.8533 48.2618 -68.7204 61.9685 -59.6934 -177.7033 -176.3917 61.9464 -56.0635 -58.6636 179.6745 61.6646 24.9816 -157.9074 -96.6867 80.4243 144.3919 -38.4971 159.7686 -22.9371 29.5336 -153.1722 -87.7746 89.5197 -54.9707 67.6367 -175.5888 66.7827 -170.6099 -53.8354 -178.1557 -55.5483 61.2262 -177.2088 1.3189 5.2346 -176.2377 58.2145 -64.6222 178.7924 178.5279 55.6912 -60.8942 -65.7379 171.4254 54.8399 -76.9208 48.4367 166.9079 46.3664 171.7239 -69.8049 162.0712 -72.5714 45.8998 38.677 -81.4939 160.833 163.6622 43.4913 -74.1818 -82.1092 157.7199 40.0468 -11.8631 108.7151 -133.4459 170.0503 -69.3715 48.4676 -1.1163 -179.933 177.173 -1.6437 -0.4769 179.7877 -177.504 2.7606 90.2561 -89.7219 -90.0248 89.9972 0.5396 -177.1431 179.5468 1.8641 178.17 -1.4344 -0.5332 179.8625 -179.0187 1.7179 -1.9829 178.7538 -0.6643 179.9867 178.9431 -0.4059 0.7838 -179.3085 -179.9369 -0.0292 0.542 -179.3654 179.8898 -0.0176 -179.9979 -59.1085 59.0797 60.1242 -178.9864 -60.7981 -60.1121 60.7773 178.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19222 LenP2D= 60022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00403 0.00565 0.00583 0.00590 0.00665 0.00772 0.00962 0.01001 0.01271 0.01436 0.01545 0.01734 0.01840 0.01924 0.01934 0.02031 0.02048 0.02062 0.02128 0.02164 0.02172 0.02199 0.02250 0.02301 0.02496 0.02634 0.03345 0.03595 0.03664 0.04148 0.04495 0.04630 0.04808 0.04877 0.04912 0.05163 0.05195 0.05419 0.05479 0.05527 0.05611 0.05676 0.05739 0.05823 0.05964 0.05999 0.06128 0.06243 0.06536 0.07202 0.07715 0.07879 0.08186 0.08657 0.08851 0.08999 0.09156 0.09355 0.09673 0.10385 0.11031 0.11847 0.12424 0.12559 0.13371 0.13564 0.14585 0.15548 0.15951 0.15992 0.15999 0.16000 0.16003 0.16005 0.16025 0.16072 0.16102 0.16111 0.17164 0.18525 0.20464 0.21185 0.22003 0.22042 0.22632 0.23200 0.23561 0.23923 0.24476 0.24803 0.25024 0.25641 0.26497 0.26833 0.27142 0.27529 0.28179 0.28448 0.28974 0.29750 0.30273 0.31033 0.31757 0.32076 0.32700 0.33016 0.33739 0.33824 0.33873 0.33926 0.33953 0.34012 0.34036 0.34052 0.34058 0.34082 0.34115 0.34147 0.34160 0.34169 0.34221 0.34240 0.34268 0.34343 0.34430 0.34467 0.34520 0.34618 0.34976 0.35143 0.35196 0.35244 0.35473 0.35819 0.37130 0.38622 0.41185 0.41526 0.42996 0.44157 0.45077 0.45470 0.46196 0.47345 0.48361 0.52534 0.54422 0.62461 0.95525 RFO step: Lambda=-1.12285774D-07. 1 2 0.00092054 0.00000071 0.00000038 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.64695 2.82494 2.37254 2.83285 2.81325 2.82255 2.67205 2.68835 2.69553 2.95824 2.96998 2.95214 2.87475 2.85026 2.09727 2.91674 2.09383 2.09116 2.61219 2.90622 2.09132 2.11178 2.08870 2.09149 2.91900 2.08782 2.09666 2.96769 2.08986 2.09156 2.85349 2.74484 2.59833 2.06710 2.09680 2.09397 2.82120 2.73202 2.67682 2.66664 2.08801 2.08914 2.08893 2.66241 2.07103 2.66860 2.06034 2.68814 2.07068 2.07086 2.88183 2.08879 2.08816 2.08870 2.08492 2.08535 2.01385 1.99443 1.91031 1.95187 2.06399 1.87841 2.33489 1.91431 1.93774 1.89937 1.91444 1.87655 1.92036 1.99289 1.90522 1.84921 1.94632 1.86861 1.89664 1.95292 1.90332 1.89986 1.89914 1.94011 1.86618 2.15008 1.93646 2.19661 1.93834 1.87103 1.96182 1.92902 1.88776 1.87516 1.91299 1.93803 1.91440 1.91698 1.90685 1.87405 2.01716 1.89525 1.87814 1.89776 1.90318 1.86680 1.99976 1.88995 1.87322 1.91747 1.90147 1.87793 2.11728 1.86246 2.30284 2.18142 2.06022 2.04137 1.91143 1.92776 1.90007 1.92716 1.94421 1.85252 2.09001 2.09128 2.09433 1.88135 2.31076 2.09095 1.86543 2.30453 2.11291 1.95308 1.95179 1.92447 1.88032 1.86913 1.88156 2.13737 1.94192 2.20333 2.07817 2.09887 2.10613 2.05849 2.12788 2.09640 2.10284 2.09443 2.08591 2.12293 2.07535 2.08487 1.86185 1.89311 1.88945 1.96680 1.96483 1.88525 1.91479 1.93591 1.93809 1.89104 1.88994 1.89282 -0.05578 3.05182 -3.12470 -1.00170 1.03985 0.88006 -1.31152 2.93212 3.08433 0.89275 -1.14679 -0.96654 -3.07543 1.15111 3.13420 1.02530 -1.03135 -1.12830 3.00814 0.98548 1.10002 -1.04672 -3.06939 -0.05631 3.07716 -3.09736 0.03611 -0.21713 2.79261 2.79158 -0.48187 -0.02533 3.08830 -3.04416 0.06947 -0.82443 1.34534 -2.86534 1.29418 -2.81924 -0.74673 -2.87290 -0.70312 1.36938 0.90283 -1.19905 3.05399 -1.22973 2.95157 0.92142 2.96552 0.86364 -1.16651 1.11361 -1.02361 -3.03850 -3.05103 1.09493 -0.91996 -0.99013 -3.12735 1.14095 0.52080 -2.64219 -1.55151 1.56868 2.64751 -0.51548 2.75828 -0.37395 0.54001 -2.59222 -1.51569 1.63527 -1.01277 1.10834 -3.10629 1.09155 -3.07053 -1.00197 -3.14100 -1.01989 1.04867 -3.13980 -0.03137 -0.00660 3.10184 1.02240 -1.11132 3.12052 3.09675 0.96304 -1.08831 -1.13812 3.01135 0.96000 -1.16056 0.95090 3.04417 0.97532 3.08679 -1.10313 3.00497 -1.16676 0.92651 0.70814 -1.41799 2.83768 2.83998 0.71386 -1.31366 -1.39004 2.76702 0.73951 -0.14215 1.98434 -2.24503 3.04214 -1.11455 0.93926 0.01471 -3.10866 3.11821 -0.00516 -0.04738 -3.05689 3.11540 0.10589 2.79071 -0.38644 -0.48306 2.62297 0.00677 -3.11058 3.13285 0.01550 3.11013 -0.02456 -0.01147 3.13703 -3.11850 0.05390 -0.00815 -3.11892 0.00069 -3.14040 3.13535 -0.00574 -0.00287 -3.13454 3.10849 -0.02318 0.00672 3.13834 -3.13537 -0.00375 -3.13150 -1.04296 1.06314 1.07607 -3.11858 -1.01248 -1.06148 1.02706 3.13315 -0.00006 0.00013 0.00008 -0.00002 0.00000 -0.00001 -0.00003 -0.00008 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00008 0.00002 0.00001 0.00002 0.00004 0.00008 0.00000 0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00017 0.00006 0.00001 -0.00005 0.00014 0.00005 -0.00019 0.00006 -0.00015 0.00009 -0.00002 -0.00009 0.00012 0.00002 0.00000 -0.00008 -0.00001 0.00001 0.00006 -0.00001 0.00008 -0.00002 0.00004 -0.00008 0.00000 -0.00005 -0.00002 0.00007 -0.00001 -0.00007 0.00000 -0.00003 0.00010 0.00002 0.00009 -0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00007 -0.00018 0.00010 -0.00002 0.00005 -0.00002 -0.00001 -0.00010 -0.00002 0.00002 0.00013 -0.00002 -0.00007 0.00001 0.00005 -0.00002 -0.00007 0.00010 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00024 -0.00024 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00007 0.00009 -0.00015 -0.00001 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-0.00018 -0.00017 0.00034 0.00033 0.00031 0.00013 0.00012 0.00010 0.00013 0.00011 0.00009 0.00023 0.00021 0.00022 0.00011 0.00009 0.00009 0.00016 0.00014 0.00015 -0.00023 -0.00019 -0.00023 -0.00004 0.00000 -0.00004 0.00017 0.00023 0.00000 0.00006 0.00021 0.00056 0.00010 0.00045 0.00066 0.00086 0.00028 0.00049 -0.00026 0.00024 -0.00031 0.00018 -0.00018 -0.00013 -0.00011 -0.00006 0.00053 0.00037 -0.00011 -0.00027 -0.00003 0.00002 -0.00008 -0.00003 -0.00004 -0.00009 0.00012 0.00007 0.00011 0.00016 0.00006 0.00011 0.00022 0.00020 0.00020 0.00034 0.00032 0.00032 -0.00001 -0.00003 -0.00003 2.64687 2.82542 2.37262 2.83286 2.81329 2.82255 2.67200 2.68819 2.69554 2.95821 2.96995 2.95225 2.87478 2.85025 2.09731 2.91673 2.09384 2.09117 2.61221 2.90620 2.09133 2.11180 2.08872 2.09150 2.91904 2.08785 2.09666 2.96762 2.08988 2.09157 2.85350 2.74488 2.59841 2.06710 2.09682 2.09397 2.82120 2.73206 2.67683 2.66664 2.08801 2.08913 2.08895 2.66243 2.07104 2.66862 2.06035 2.68816 2.07068 2.07087 2.88181 2.08876 2.08813 2.08872 2.08492 2.08535 2.01368 1.99449 1.91032 1.95182 2.06413 1.87846 2.33471 1.91437 1.93759 1.89946 1.91442 1.87646 1.92047 1.99292 1.90522 1.84912 1.94631 1.86861 1.89670 1.95291 1.90340 1.89984 1.89918 1.94003 1.86618 2.15003 1.93644 2.19668 1.93833 1.87096 1.96182 1.92898 1.88786 1.87517 1.91308 1.93799 1.91436 1.91699 1.90682 1.87405 2.01723 1.89506 1.87824 1.89774 1.90323 1.86678 1.99975 1.88985 1.87320 1.91749 1.90160 1.87791 2.11721 1.86247 2.30289 2.18139 2.06014 2.04147 1.91143 1.92779 1.90008 1.92716 1.94419 1.85250 2.08996 2.09152 2.09410 1.88133 2.31079 2.09093 1.86541 2.30451 2.11293 1.95310 1.95177 1.92449 1.88030 1.86913 1.88154 2.13744 1.94202 2.20317 2.07816 2.09886 2.10614 2.05848 2.12791 2.09639 2.10285 2.09443 2.08591 2.12292 2.07533 2.08489 1.86177 1.89298 1.88930 1.96695 1.96486 1.88541 1.91478 1.93589 1.93811 1.89104 1.88995 1.89282 -0.05650 3.05128 -3.12299 -0.99992 1.04165 0.87993 -1.31166 2.93196 3.08418 0.89260 -1.14697 -0.96639 -3.07519 1.15137 3.13432 1.02552 -1.03110 -1.12835 3.00815 0.98557 1.10002 -1.04667 -3.06924 -0.05642 3.07697 -3.09743 0.03596 -0.21713 2.79223 2.79155 -0.48228 -0.02508 3.08798 -3.04389 0.06917 -0.82434 1.34545 -2.86515 1.29419 -2.81921 -0.74662 -2.87277 -0.70299 1.36959 0.90275 -1.19924 3.05377 -1.22965 2.95155 0.92137 2.96552 0.86354 -1.16664 1.11316 -1.02393 -3.03876 -3.05152 1.09457 -0.92026 -0.99067 -3.12776 1.14060 0.52053 -2.64235 -1.55185 1.56845 2.64718 -0.51570 2.75833 -0.37381 0.54004 -2.59210 -1.51571 1.63534 -1.01270 1.10845 -3.10622 1.09174 -3.07029 -1.00178 -3.14084 -1.01968 1.04883 -3.13967 -0.03138 -0.00655 3.10174 1.02230 -1.11143 3.12042 3.09653 0.96280 -1.08854 -1.13828 3.01117 0.95984 -1.16022 0.95123 3.04448 0.97546 3.08691 -1.10303 3.00509 -1.16665 0.92661 0.70837 -1.41778 2.83790 2.84009 0.71394 -1.31356 -1.38987 2.76717 0.73966 -0.14238 1.98415 -2.24526 3.04210 -1.11455 0.93922 0.01487 -3.10844 3.11821 -0.00510 -0.04717 -3.05633 3.11550 0.10634 2.79137 -0.38558 -0.48278 2.62345 0.00651 -3.11034 3.13254 0.01569 3.10995 -0.02469 -0.01158 3.13697 -3.11797 0.05428 -0.00825 -3.11919 0.00066 -3.14038 3.13526 -0.00578 -0.00291 -3.13463 3.10861 -0.02311 0.00683 3.13850 -3.13531 -0.00364 -3.13128 -1.04276 1.06334 1.07641 -3.11825 -1.01216 -1.06149 1.02703 3.13313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000013 0.006401 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 21 21 22 22 23 23 24 25 25 25 26 26 26 20 25 20 6 9 12 8 16 18 6 7 11 14 8 27 10 28 29 13 10 30 31 32 33 19 34 35 15 36 37 15 17 16 38 39 40 20 18 21 22 41 42 43 23 44 24 45 24 46 47 26 48 49 50 51 52 1.4007 1.4949 1.2555 1.4991 1.4887 1.4936 1.414 1.4226 1.4264 1.5654 1.5716 1.5622 1.5213 1.5083 1.1098 1.5435 1.108 1.1066 1.3823 1.5379 1.1067 1.1175 1.1053 1.1068 1.5447 1.1048 1.1095 1.5704 1.1059 1.1068 1.51 1.4525 1.375 1.0939 1.1096 1.1081 1.4929 1.4457 1.4165 1.4111 1.1049 1.1055 1.1054 1.4089 1.0959 1.4122 1.0903 1.4225 1.0958 1.0959 1.525 1.1053 1.105 1.1053 1.1033 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 6 6 9 8 8 16 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 10 10 28 4 4 6 3 3 3 10 10 30 7 7 7 9 9 32 5 5 5 19 19 34 3 3 3 15 15 36 8 8 15 5 5 16 12 12 12 13 13 39 4 4 14 13 13 18 4 4 17 11 11 11 41 41 42 1 1 2 17 17 23 18 18 24 21 21 24 22 22 23 1 1 1 26 26 48 25 25 25 50 50 51 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 9 12 12 16 18 18 7 11 14 11 14 14 5 8 27 8 27 27 10 28 29 28 29 29 6 13 13 10 30 31 30 31 31 9 32 33 32 33 33 19 34 35 34 35 35 15 36 37 36 37 37 15 17 17 16 38 38 13 39 40 39 40 40 14 20 20 18 21 21 17 22 22 41 42 43 42 43 43 2 16 16 23 44 44 24 45 45 24 46 46 23 47 47 26 48 49 48 49 49 50 51 52 51 52 52 115.3853 114.2722 109.4528 111.834 118.2579 107.6252 133.7795 109.682 111.0243 108.8259 109.6892 107.5183 110.0284 114.1844 109.161 105.9517 111.5157 107.0633 108.6692 111.8939 109.0525 108.8539 108.8127 111.1601 106.9243 123.1906 110.9508 125.8568 111.0588 107.2023 112.4041 110.5246 108.1609 107.4386 109.6062 111.0407 109.6868 109.8351 109.2546 107.3751 115.5748 108.5896 107.6098 108.7337 109.044 106.9595 114.5777 108.2861 107.3275 109.8629 108.9461 107.5976 121.3111 106.7112 131.943 124.986 118.0417 116.9617 109.5167 110.4528 108.8661 110.418 111.3949 106.1416 119.7485 119.8215 119.9965 107.7934 132.3966 119.8023 106.8811 132.0397 121.0606 111.903 111.8293 110.264 107.7342 107.093 107.8053 122.4624 111.2641 126.2413 119.0701 120.2564 120.6723 117.9428 121.9185 120.1151 120.4839 120.0023 119.5139 121.6347 118.9089 119.454 106.6762 108.4673 108.2578 112.6891 112.5765 108.017 109.7093 110.9192 111.0442 108.3488 108.2857 108.4504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 20 20 20 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 16 16 18 18 8 8 18 18 8 8 16 16 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 11 11 3 3 5 5 27 27 5 5 5 28 28 28 29 29 29 4 4 6 6 3 3 3 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 8 8 8 17 17 17 8 8 15 15 5 5 38 38 4 4 14 14 13 13 21 21 13 13 18 18 4 4 17 17 17 17 44 44 18 18 45 45 21 21 46 46 1 1 1 48 48 48 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 20 20 25 25 25 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 16 16 16 16 18 18 18 18 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 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 2 16 26 48 49 5 8 27 5 8 27 10 30 31 10 30 31 15 36 37 15 36 37 6 13 6 13 14 20 14 20 17 22 17 22 3 8 27 3 8 27 3 8 27 10 28 29 10 28 29 10 28 29 19 34 35 19 34 35 19 34 35 16 38 16 38 16 38 4 13 4 13 4 13 9 32 33 9 32 33 9 32 33 15 17 15 17 7 32 33 7 32 33 7 32 33 41 42 43 41 42 43 41 42 43 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 18 21 18 21 4 20 4 20 1 2 1 2 4 22 4 22 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 50 51 52 50 51 52 50 51 -3.1959 174.8564 -179.0322 -57.3929 59.5789 50.4236 -75.1444 167.9984 176.7189 51.1509 -65.7063 -55.3784 -176.2091 65.9536 179.5762 58.7455 -59.0918 -64.6469 172.3538 56.4639 63.0264 -59.9729 -175.8629 -3.2261 176.3084 -177.4654 2.0692 -12.4406 160.0049 159.9455 -27.609 -1.4514 176.9465 -174.4176 3.9803 -47.2366 77.0821 -164.1719 74.151 -161.5303 -42.7843 -164.6048 -40.2861 78.4599 51.7286 -68.7005 174.9805 -70.4584 169.1126 52.7935 169.9117 49.4827 -66.8364 63.8053 -58.6484 -174.093 -174.8113 62.735 -52.7097 -56.73 -179.1837 65.3717 29.8398 -151.3864 -88.8951 89.8787 151.6913 -29.5349 158.0378 -21.4258 30.9405 -148.5231 -86.8425 93.6938 -58.0274 63.5032 -177.9773 62.5412 -175.9281 -57.4087 -179.966 -58.4353 60.0842 -179.8975 -1.7973 -0.3782 177.7221 58.579 -63.6737 178.7927 177.4306 55.1779 -62.3557 -65.2096 172.5378 55.0041 -66.4952 54.4828 174.4182 55.8819 176.8598 -63.2047 172.1718 -66.8502 53.0853 40.5733 -81.2449 162.5872 162.7191 40.9009 -75.267 -79.6432 158.5386 42.3707 -8.1449 113.6942 -128.631 174.3017 -63.8593 53.8155 0.8425 -178.1133 178.6603 -0.2955 -2.7149 -175.147 178.4994 6.0672 159.8961 -22.1416 -27.6773 150.285 0.388 -178.2231 179.4993 0.8883 178.1971 -1.4073 -0.6572 179.7384 -178.6771 3.0885 -0.4668 -178.7012 0.0395 -179.9318 179.6422 -0.3291 -0.1644 -179.596 178.1032 -1.3284 0.3851 179.8136 -179.6435 -0.215 -179.4218 -59.7571 60.9132 61.6541 -178.6813 -58.0109 -60.8185 58.8461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:19,26,11,25,23,24,10,21,22,15,7,9,12,14,17,13,18,16,8,6,20,5,3,4,2,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,25.1/rA:52OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s1s2s16;s17;s18;s21;s22s23;s1;s25;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604448 0.1965130 0.1325846 -9.95851 -9.94980 -9.92957 -9.92940 -9.91796 -9.91741 -9.91688 -9.90803 -9.90211 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0.00045 0.00007 -0.00002 0.00001 0.00012 0.00005 0.00002 0.00042 0.00011 0.00382 0.00007 0.00005 0.00002 0.00004 -0.00001 0.00004 0.00008 0.00009 0.00005 0.00000 -0.00424 -0.00169 0.00076 -0.00111 0.00134 -0.00047 -0.00083 -0.00100 0.00137 0.00172 0.00093 0.00148 -0.00100 0.00394 -0.01352 -0.01057 -0.01027 -0.01566 0.01047 -0.01021 0.00870 0.01290 -0.00452 0.00246 0.00556 -0.00510 0.03402 -0.01336 -0.00488 -0.00137 -0.02263 0.00799 0.00278 0.01705 -0.00961 0.01009 -0.01709 -0.03752 0.01129 -0.00145 -0.04555 -0.02748 0.08541 0.00189 0.00418 0.02004 0.00608 -0.03312 -0.02667 0.13338 -0.02700 0.01315 0.05140 0.02996 -0.00253 -0.00102 -0.00656 -0.00038 -0.00643 0.07868 -0.01763 0.00261 0.00665 0.01011 -0.00325 0.00270 -0.00100 0.00022 -0.05754 0.00986 0.00960 -0.01605 0.04333 -0.22198 -0.37201 -0.38244 0.06106 0.28625 0.26442 -0.34480 -0.28101 0.13070 -0.01630 0.06644 0.05796 0.01032 0.02376 0.00537 0.10097 -0.01091 0.82866 -0.13426 0.37006 0.70525 -0.81331 0.18439 -0.64265 -0.18412 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0.18106 -0.07319 0.16827 0.22011 -0.15065 -0.15999 -1.50935 1.34989 -0.72135 0.04149 -0.61313 0.33365 0.08714 0.11420 -0.18827 -0.11581 0.20911 -0.11831 -0.04047 0.06727 0.03202 -0.01590 0.03365 0.02974 0.02169 0.06629 -0.08559 0.19939 0.15459 -0.06074 -0.07086 -0.02278 0.01089 -0.02793 0.02898 0.00748 0.09883 -0.00929 0.00198 0.05204 0.02004 -0.02207 -0.02059 -0.05239 0.05207 -0.01673 -0.01933 -0.09295 0.00346 -0.00352 -0.00673 0.02942 -0.04315 0.04649 -0.11760 0.02142 0.00251 0.00047 -0.00135 0.00308 0.00151 -0.00326 -0.00117 0.00477 -0.00769 -0.00142 0.00081 0.00626 -0.00362 -0.00620 -0.00144 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 0.2008 1.1692 2.5057 2.7723 -139.5236 -142.5847 -161.0650 -7.4792 -5.2316 4.7892 8.2008 5.1397 -13.3406 -7.4792 -5.2316 4.7892 -104.7420 -24.9804 5.5003 -11.2192 3.6550 30.1691 23.3629 -9.6984 10.4226 -13.0097 -5739.2099 -4216.8634 -1170.1778 -143.2460 -8.8687 -11.5838 9.1120 14.8876 32.8659 -1592.1313 -1238.1002 -1000.7983 55.2510 -39.9362 7.1234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:19,26,11,25,23,24,10,21,22,15,7,9,12,14,17,13,18,16,8,6,20,5,3,4,2,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,25.1/rA:52OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s1s2s16;s17;s18;s21;s22s23;s1;s25;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2380081 0.2006349 0.1220123 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= 305 305 305 305 306 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19050 LenP2D= 59236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.30D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 305 305 305 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.85307992788 -1111.84161561424 0.011464313645 -1112.20721481709 -0.365599202857 -1112.01211436906 0.195100448037 -1112.35380015074 -0.341685781679 -1112.37702636603 -0.023226215297 -1112.37969590142 -0.002669535393 -1112.38006926480 -0.000373363373 -1112.38007951423 -0.000010249435 -1112.38018320712 -0.000103692886 -1112.38018250036 0.000000706757 -1112.38018405659 -0.000001556228 -1112.38018435817 -0.000000301582 -1112.38018442086 -0.000000062685 -1112.38018442709 -0.000000006232 -1112.38018442749 -0.000000000406 -1112.38018442758 -0.000000000085 -1112.38018442754 0.000000000041 -1112.38018443 18 1.108444645670e+03 -7.516968569390e+03 2.832422204205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759500. IVT= 316302 IEndB= 316302 NGot= 2818572288 MDV= 1626144781 LenX= 1626144781 LenY= 1626046996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90059389e-02 4.59998719e-01 9.85801995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.003408691 -0.000981744 0.017277952 -0.026907630 0.015898799 -0.038861737 0.005364091 -0.000633734 0.000400186 -0.021319992 0.006433637 -0.005845974 0.002632769 0.006785231 0.000603701 -0.007134930 -0.002913998 -0.000694962 -0.002005184 -0.003623107 0.005753952 0.024471736 0.006251235 0.008734541 0.005251440 0.005150546 0.004957918 0.002615303 0.001156458 0.001587427 -0.003994499 -0.001964611 0.001868636 -0.000659654 0.001894968 -0.009873789 0.018439078 -0.000105535 -0.003420638 0.023564105 -0.005904371 0.003205999 0.001516809 -0.000934115 0.002943197 0.018465973 0.004694925 0.006347798 -0.007796452 -0.024047580 0.004042103 -0.030116647 0.004495131 0.001399612 0.011288005 0.013269385 -0.018814862 0.019538949 -0.032663685 0.015179658 0.007270762 -0.003737562 0.000208436 0.000503479 0.011856719 -0.003327376 0.009125414 -0.018543015 0.001582167 -0.015746733 0.014455136 -0.000675246 -0.030862552 0.013967506 0.004840422 0.005655443 -0.003006911 0.006499926 0.004402305 0.007414886 -0.008675574 -0.005648223 -0.003433082 0.001428808 -0.002178385 0.006721944 -0.001398357 0.006017081 -0.004741658 -0.001534853 -0.009840902 -0.006417209 0.007374290 0.005503947 0.002125202 -0.003670661 0.000781599 -0.000855710 0.007027106 0.004765724 -0.003470693 0.003054723 -0.003117610 0.005200122 0.005296125 0.004972914 0.001289188 0.005186102 -0.001334501 0.001793918 -0.006695716 -0.000895248 0.003346747 -0.001302395 0.001798700 -0.006052697 0.006864294 0.002746394 -0.007222803 -0.003015014 0.000578798 -0.006749158 -0.002762573 -0.007656995 -0.001780157 0.001020431 0.002939454 0.005486483 -0.005433728 0.004705351 -0.004383949 0.000339648 -0.004079249 0.005951371 -0.000095097 -0.002511710 -0.005810051 0.000466601 -0.005917006 0.000363644 0.000181137 -0.000254789 0.004045636 -0.006953337 -0.002926175 -0.002227888 -0.007571836 -0.005857187 0.002584146 -0.001037247 -0.002027130 -0.005454552 0.002721258 0.002465065 0.005026609 0.003266817 0.038861737 0.009369156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.41396262927 -1112.41397169246 -0.000009063183 -1112.41397167538 0.000000017076 -1112.41397173790 -0.000000062517 -1112.41397174819 -0.000000010296 -1112.41397175136 -0.000000003163 -1112.41397175153 -0.000000000169 -1112.41397175156 -0.000000000036 -1112.41397175160 -0.000000000036 -1112.41397175 9 1.106805960255e+03 -7.441090528913e+03 2.795733588377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759500. IVT= 316302 IEndB= 316302 NGot= 2818572288 MDV= 1626144781 LenX= 1626144781 LenY= 1626046996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 V V V V -18.806725 -18.762294 -14.052011 -13.990457 -10.034342 -9.963020 -9.959847 -9.936510 -9.931755 -9.926438 -9.923089 -9.920803 -9.914999 -9.914467 -9.899582 -9.898983 -9.898191 -9.897339 -9.894773 -9.894605 -9.893885 -9.891825 -9.891295 -9.889498 -9.888609 -9.883975 -1.009451 -0.932130 -0.908205 -0.846856 -0.781984 -0.751123 -0.734202 -0.719640 -0.705159 -0.689715 -0.680098 -0.661804 -0.652611 -0.634680 -0.608451 -0.593771 -0.578535 -0.567296 -0.549279 -0.547628 -0.526275 -0.522281 -0.499629 -0.492036 -0.471363 -0.462352 -0.452316 -0.439107 -0.436525 -0.422699 -0.414022 -0.412638 -0.405747 -0.396408 -0.391633 -0.389427 -0.384359 -0.380824 -0.375354 -0.370872 -0.365198 -0.361696 -0.356379 -0.354443 -0.352320 -0.343778 -0.339942 -0.334181 -0.328665 -0.322850 -0.321840 -0.309877 -0.306715 -0.302683 -0.301566 -0.295163 -0.291643 -0.285131 -0.282631 -0.276869 -0.272139 -0.257525 -0.243927 -0.230524 -0.223876 -0.185314 -0.169376 -0.165404 -0.084132 -0.035327 -0.014155 0.017794 0.044318 0.051063 0.076116 0.081296 0.084825 0.086775 0.094646 0.098766 0.101422 0.104220 0.107918 0.116181 0.123266 0.124015 0.127826 0.128921 0.133736 0.139586 0.143254 0.145568 0.153575 0.155445 0.157178 0.159165 0.162750 0.164155 0.167243 0.174935 0.176903 0.177565 0.180930 0.184770 0.184857 0.190709 0.193860 0.197365 0.201167 0.204165 0.210235 0.217547 0.220837 0.222435 0.228281 0.229823 0.237122 0.238284 0.248005 0.248940 0.254462 0.256913 0.260703 0.266285 0.269697 0.270057 0.276679 0.283881 0.288771 0.289751 0.294903 0.304127 0.304897 0.311519 0.314406 0.317822 0.325391 0.333482 0.335530 0.341536 0.345912 0.351097 0.354684 0.365709 0.369333 0.372925 0.377898 0.386319 0.387267 0.388840 0.395281 0.401205 0.404719 0.414083 0.416915 0.419721 0.425958 0.432614 0.437062 0.439994 0.445653 0.449876 0.461047 0.462130 0.474210 0.479924 0.480956 0.492105 0.502274 0.509319 0.512829 0.522894 0.534388 0.538041 0.542070 0.553398 0.567458 0.575242 0.581380 0.590434 0.596659 0.602300 0.609485 0.617267 0.630500 0.635507 0.648332 0.658960 0.662142 0.684169 0.712387 0.724106 0.744279 0.759059 0.769305 0.786424 0.800931 0.806955 0.821520 0.836303 0.847475 0.859470 0.875418 0.878190 0.888035 0.901913 0.905999 0.921191 0.934191 0.946058 0.952993 0.963974 0.968182 0.972735 0.977995 0.994128 1.000053 1.012441 1.018885 1.031455 1.037746 1.039893 1.060618 1.063658 1.070114 1.076171 1.084211 1.093980 1.095746 1.113802 1.121882 1.132622 1.150576 1.157143 1.164428 1.172681 1.177202 1.181577 1.206327 1.211669 1.223274 1.235628 1.253576 1.260288 1.267437 1.274865 1.298999 1.308865 1.347686 1.354679 1.398662 1.430782 1.439479 1.491188 1.504680 1.553385 1.584658 1.637271 1.689381 1.767489 22.331592 22.413756 22.488422 22.508137 22.539833 22.556054 22.583113 22.597009 22.601406 22.614808 22.623323 22.642768 22.651566 22.674804 22.685176 22.695776 22.702632 22.711389 22.746476 22.768238 22.792872 22.851560 31.554563 31.572685 41.508475 41.566956 29.115655 29.116644 22.044989 22.048800 15.955588 15.954697 15.959691 15.956322 15.953865 15.958222 15.951489 15.958366 15.957987 15.953151 15.956562 15.957076 15.957004 15.952149 15.957452 15.952352 15.957092 15.954702 15.954262 15.956086 15.956229 15.957128 2.472499 2.772309 1.849282 1.663899 1.492562 1.484744 1.591605 1.525461 1.485462 1.533667 1.471019 1.575589 1.670019 1.600649 1.569683 1.495631 1.491140 1.540431 1.377077 1.573339 1.522709 1.574475 1.587740 1.360254 1.532273 1.282834 1.321458 1.150630 1.151627 1.180839 1.289984 1.152839 1.911162 1.204828 1.364221 1.298325 1.320348 1.242371 1.254639 1.266025 1.277409 1.453426 1.301868 1.209696 1.343989 1.297910 1.240638 1.271314 1.252341 1.229739 1.273836 1.454768 1.512546 1.625750 1.330747 1.158103 1.276544 1.410007 1.440326 1.300488 1.471233 2.236222 1.302830 2.181125 1.442296 1.360882 1.451344 1.736398 1.894475 1.531669 1.664789 1.709150 1.836773 2.221504 1.270273 1.189519 1.130248 1.192574 1.594613 1.220958 1.166352 1.197144 1.171300 1.387590 1.342407 1.309447 1.490354 1.224343 1.359914 1.274653 1.630427 1.465162 1.254682 1.085168 1.296148 1.178597 1.325833 1.303151 1.457345 1.330067 1.608027 1.425849 1.401933 1.473741 1.196837 1.656188 1.422781 1.585677 1.154273 1.498777 1.268457 1.392469 1.600875 1.482471 1.881821 1.426588 1.495632 1.475618 1.430101 1.364866 1.531081 1.313816 1.679603 1.490051 1.551501 1.664282 1.359747 1.642607 1.523279 1.351418 1.476192 1.895858 1.582188 1.585728 1.698429 1.527680 1.588975 1.739705 1.908467 1.830205 1.824931 1.784577 1.804559 2.027219 2.033806 1.758986 1.976646 1.850786 1.959008 1.833531 1.897512 2.025794 2.082352 1.830401 2.068025 1.839442 1.939342 2.025961 1.944038 2.367742 2.290382 2.074624 2.271370 1.991468 2.365958 2.193955 2.223652 1.996145 2.063947 2.106358 2.149698 2.063696 1.985904 2.261315 2.124854 2.056924 1.887716 2.214034 1.886929 2.196833 2.258287 2.104810 2.055506 2.454477 2.313442 2.302640 2.544707 2.192845 2.239697 2.563822 2.582046 2.583291 2.488631 2.212657 2.402708 2.389049 2.484914 2.427275 2.459158 2.410077 2.282105 2.934765 2.691462 2.605243 2.654000 2.689443 2.944763 2.837021 2.992950 2.945144 2.848943 2.886797 2.917711 2.952365 2.736129 2.900113 2.916114 2.776284 2.797815 2.985646 2.885128 2.923509 2.793858 2.641465 2.713765 2.769617 2.715615 2.733017 2.735468 2.733097 2.631260 2.683297 2.775484 2.770676 2.810563 2.710808 2.664600 2.753259 2.882463 2.807322 2.977969 2.840095 2.846833 2.985782 2.735690 2.920342 3.233988 3.052392 2.962773 3.005822 2.842240 3.032919 2.934041 2.926054 3.156447 4.124054 3.583437 3.909138 5.014385 5.399018 57.408157 57.408516 57.405747 57.412529 57.411356 57.406816 57.404324 57.404878 57.400156 57.385688 57.408260 57.403767 57.395649 57.385468 57.383572 57.401167 57.393076 57.401149 57.402819 57.393896 57.389571 57.395481 80.071231 80.071107 105.849678 105.839594 1.106805960255D+03 PT19066.500S 2017-04-14T01:59:37.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13235 0.85925 0.95254 0.88202 1.07257 1.22134 1.15493 0.21573 0.41777 0.30499 1.13250 0.85915 0.97804 0.84616 1.24183 1.05174 1.09869 0.37572 0.36078 0.23313 1.15938 0.83082 0.82916 0.76495 1.08503 0.97705 0.95556 0.25389 0.16021 0.04212 1.15906 0.83104 0.82165 0.72363 1.00283 0.98234 1.15214 0.08320 0.10886 0.40795 1.17432 0.81385 0.72135 0.54785 0.85976 0.85904 0.87509 -0.07029 -0.09146 -0.07674 1.17424 0.81380 0.71585 0.70355 0.82242 0.87796 0.93561 0.04129 0.02952 0.19983 1.17426 0.81410 0.72263 0.63870 0.89177 0.92321 0.86234 0.12400 0.23015 0.10463 1.17421 0.81367 0.75110 0.31580 0.83143 0.95254 0.84257 -0.02229 -0.03497 0.22089 1.17426 0.81417 0.73145 0.61308 0.95002 0.90883 0.80056 0.21891 0.11338 0.06612 1.17423 0.81416 0.72270 0.62223 0.89295 0.87326 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0.51024 0.26680 0.51257 0.26349 0.51182 0.25736 0.51042 0.27212 0.51658 0.24956 0.51370 0.22670 0.51660 0.26409 0.51626 0.26541 0.51286 0.25679 0.51291 0.25848 0.50719 0.27921 0.50854 0.25927 0.50895 0.26389 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 O O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.276727 -0.240496 -0.064945 -0.315523 0.367802 -0.305902 -0.476904 0.151878 -0.375376 -0.423194 -0.454768 -0.452436 0.116331 -0.386416 -0.541728 0.189365 0.165786 0.179862 -0.728375 0.132835 -0.436906 -0.299885 -0.252283 -0.255265 -0.215353 -0.673791 0.252724 0.230394 0.216486 0.215086 0.200542 0.214235 0.198706 0.230532 0.195908 0.224810 0.227890 0.277989 0.228931 0.222963 0.223942 0.230812 0.217452 0.233858 0.259597 0.219318 0.218323 0.230353 0.228605 0.213603 0.232189 0.227165 0.00000 5.18044075e-01 1.09518094e+00 5.37938340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3167 2.7837 1.3673 3.3693 -144.1731 -140.3881 -156.5650 -13.3358 -3.8318 0.1516 2.8690 6.6539 -9.5229 -13.3358 -3.8318 0.1516 -59.6059 35.7836 -40.4700 -26.9989 34.1762 17.1286 16.2601 20.7788 -15.4716 8.6276 -5586.5824 -5288.4294 -890.2636 -30.6861 -46.2880 112.1355 -41.1989 15.3959 -13.4948 -1653.9990 -1131.9522 -1138.0238 -17.1677 -24.7240 43.9308 0 -1112.4139718 4.012E-9 3.048E-5 2.1330024,4.9470485,-7.0800509,-9.914873,-2.8488344,0.1126969 C01 [X(C22H26N2O2)] 0.5180441 1.0951809 0.5379383 @ 0.000135198 -0.000106417 0.000055042 -0.000052377 -0.000075895 -0.000011324 -0.000005757 -0.000008074 -0.000011812 0.000063729 0.000069582 0.000011673 -0.000016943 -0.000032408 0.000005734 0.000009316 0.000016980 -0.000002298 -0.000005391 -0.000005036 -0.000012988 -0.000006134 -0.000006827 -0.000001179 0.000000677 0.000005990 -0.000002293 0.000003402 -0.000002098 -0.000027208 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-0.000012247 0.000006851 0.000006674 0.000013268 0.000001113 -0.000006940 -0.000000074 -0.000005639 -0.000003534 -0.000002983 -0.000017172 -0.000004446 -0.000011471 0.000001624 -0.000000758 -0.000004973 -0.000000258 -0.000000435 -0.000011895 -0.000000612 -0.000000879 0.000001247 -0.000008651 0.000009573 0.000009469 -0.000001489 -0.000000618 0.000008444 -0.000000344 0.000001355 0.000018107 0.000009861 -0.000013644 0.000015697 0.000017255 0.000003326 0.000026092 -0.000003064 0.000001002 0.000014082 0.000005950 0.000001456 0.000011391 0.000000831 0.000001749 0.000008807 324.24759999999975 AuxInfo=1/0/N:19,26,11,25,23,24,10,21,22,15,7,9,12,14,17,13,18,16,8,6,20,5,3,4,2,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,25.1/rA:52OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s1s2s16;s17;s18;s21;s22s23;s1;s25;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000005673 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:19,26,11,25,23,24,10,21,22,15,7,9,12,14,17,13,18,16,8,6,20,5,3,4,2,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,25.1/rA:52OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s1s2s16;s17;s18;s21;s22s23;s1;s25;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18360.inp" -scrdir="/scratch/" chk=000005673-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 000005673 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000089 0.139024 0.024000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.409403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2426.1369907871 312 728 312 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 52 52 52 1.00e+00 60 F C22H26N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:19,26,11,25,23,24,10,21,22,15,7,9,12,14,17,13,18,16,8,6,20,5,3,4,2,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,25.1/rA:52OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s1s2s16;s17;s18;s21;s22s23;s1;s25;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2380080 0.2006349 0.1220123 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= 21736 NPrTT= 110370 LenC2= 19050 LenP2D= 59236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.30D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 305 305 305 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.92077286534 -1112.08048472147 -0.159711856129 -1112.21567263274 -0.135187911271 -1111.12101814401 1.094654488735 -1112.30987182798 -1.188853683967 -1112.38351630994 -0.073644481960 -1112.41168106543 -0.028164755494 -1112.41376198101 -0.002080915583 -1112.41391959703 -0.000157616021 -1112.41393088039 -0.000011283353 -1112.41386986578 0.000061014610 -1112.41387901860 -0.000009152828 -1112.41387086736 0.000008151241 -1112.41388228920 -0.000011421837 -1112.41388274584 -0.000000456637 -1112.41388275570 -0.000000009867 -1112.41388275605 -0.000000000349 -1112.41388275613 -0.000000000074 -1112.41388275614 -0.000000000016 -1112.41388276 19 1.106806354884e+03 -7.441091133337e+03 2.795733904910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.37D+02 1.43D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.07D+02 3.72D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 9.48D-01 6.57D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 4.58D-04 1.04D-03. 91 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 6.30D-08 2.09D-05. 8 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 8.13D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.66D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 725 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.303 -4.160 331.084 3.890 2.907 166.357 496.306 -13.905 653.499 11.417 -2.638 290.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13224.100S 2017-04-14T02:55:22.000+02:00 -18.80673 -18.76229 -14.05202 -13.99045 -10.03434 -9.96299 -9.95984 -9.93651 -9.93176 -9.92643 -9.92308 -9.92080 -9.91499 -9.91444 -9.89958 -9.89898 -9.89819 -9.89733 -9.89478 -9.89460 -9.89388 -9.89182 -9.89129 -9.88950 -9.88861 -9.88399 -1.00945 -0.93213 -0.90820 -0.84685 -0.78198 -0.75112 -0.73420 -0.71964 -0.70515 -0.68971 -0.68010 -0.66180 -0.65261 -0.63468 -0.60845 -0.59377 -0.57853 -0.56729 -0.54928 -0.54763 -0.52627 -0.52228 -0.49963 -0.49203 -0.47136 -0.46235 -0.45231 -0.43910 -0.43652 -0.42270 -0.41402 -0.41263 -0.40574 -0.39640 -0.39163 -0.38943 -0.38436 -0.38082 -0.37536 -0.37087 -0.36520 -0.36169 -0.35638 -0.35444 -0.35232 -0.34378 -0.33994 -0.33419 -0.32866 -0.32285 -0.32184 -0.30988 -0.30671 -0.30268 -0.30157 -0.29516 -0.29164 -0.28513 -0.28263 -0.27687 -0.27214 -0.25752 -0.24392 -0.23052 -0.22387 -0.18531 -0.16937 -0.16540 -0.08413 -0.03533 -0.01415 0.01780 0.04432 0.05107 0.07612 0.08130 0.08483 0.08678 0.09464 0.09877 0.10143 0.10422 0.10792 0.11619 0.12327 0.12402 0.12782 0.12892 0.13375 0.13959 0.14326 0.14557 0.15358 0.15545 0.15718 0.15917 0.16275 0.16416 0.16724 0.17494 0.17691 0.17757 0.18092 0.18477 0.18486 0.19071 0.19386 0.19737 0.20117 0.20418 0.21024 0.21756 0.22085 0.22245 0.22829 0.22982 0.23712 0.23829 0.24802 0.24897 0.25447 0.25691 0.26072 0.26629 0.26970 0.27004 0.27668 0.28388 0.28875 0.28977 0.29489 0.30413 0.30489 0.31151 0.31442 0.31787 0.32539 0.33350 0.33553 0.34153 0.34594 0.35111 0.35468 0.36569 0.36932 0.37291 0.37791 0.38629 0.38725 0.38885 0.39530 0.40124 0.40471 0.41410 0.41687 0.41967 0.42595 0.43263 0.43708 0.43999 0.44565 0.44991 0.46108 0.46215 0.47421 0.47993 0.48098 0.49210 0.50233 0.50933 0.51284 0.52292 0.53437 0.53808 0.54205 0.55340 0.56749 0.57527 0.58138 0.59046 0.59666 0.60235 0.60950 0.61726 0.63053 0.63556 0.64833 0.65898 0.66216 0.68419 0.71238 0.72411 0.74428 0.75910 0.76932 0.78641 0.80095 0.80698 0.82154 0.83630 0.84750 0.85948 0.87544 0.87821 0.88804 0.90192 0.90599 0.92121 0.93420 0.94606 0.95300 0.96399 0.96819 0.97274 0.97802 0.99412 1.00006 1.01242 1.01887 1.03146 1.03776 1.03991 1.06061 1.06367 1.07012 1.07619 1.08422 1.09398 1.09576 1.11378 1.12190 1.13264 1.15061 1.15718 1.16446 1.17270 1.17722 1.18161 1.20630 1.21171 1.22331 1.23563 1.25357 1.26030 1.26745 1.27491 1.29903 1.30892 1.34766 1.35466 1.39867 1.43080 1.43946 1.49121 1.50467 1.55335 1.58467 1.63726 1.68935 1.76748 22.33160 22.41377 22.48843 22.50814 22.53983 22.55605 22.58312 22.59701 22.60141 22.61482 22.62332 22.64277 22.65157 22.67480 22.68518 22.69578 22.70264 22.71140 22.74648 22.76825 22.79288 22.85156 31.55456 31.57269 41.50847 41.56696 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 O O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.276785 -0.240509 -0.064954 -0.315323 0.367824 -0.305880 -0.476765 0.151433 -0.375294 -0.423172 -0.454730 -0.452303 0.116535 -0.386469 -0.541728 0.189424 0.166058 0.179587 -0.728493 0.132919 -0.437005 -0.299912 -0.252281 -0.255302 -0.215422 -0.673681 0.252757 0.230318 0.216463 0.215097 0.200481 0.214218 0.198692 0.230587 0.195933 0.224793 0.227827 0.278011 0.228870 0.222944 0.223967 0.230857 0.217474 0.233836 0.259607 0.219297 0.218339 0.230358 0.228615 0.213584 0.232163 0.227136 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.276785 -0.240509 -0.064954 -0.315323 0.367824 -0.053123 -0.029983 0.151433 0.040285 -0.010262 -0.028210 0.000317 0.116535 -0.108458 -0.089914 0.189424 0.166058 0.179587 -0.056195 0.132919 -0.203169 -0.040306 -0.032985 -0.036963 0.243552 -0.000798 0.00000 2.17780142e-01 -1.19947069e+00 5.21034456e-01 2.90303018e+02 -4.16017992e+00 3.31084129e+02 3.89007142e+00 2.90675037e+00 1.66356732e+02 -11.1374 -3.1412 -0.0009 -0.0005 0.0006 4.2894 22.4439 36.9912 55.2572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2379 36.9722 55.2550 64.3907 65.0713 85.4441 96.8310 123.7843 132.3334 150.8161 171.5562 179.1039 187.1688 207.0042 229.5599 241.2894 244.6013 262.1719 281.3816 293.3915 314.6493 335.7730 343.1029 347.5163 359.5568 388.3391 425.3058 440.3190 448.9993 468.4859 473.6215 521.2660 532.5765 556.4471 572.8431 582.5581 595.5677 612.0996 638.0311 680.8339 709.7103 711.9481 737.8236 746.7407 751.6258 758.6095 779.1577 783.1093 798.3856 800.6225 824.1712 843.9270 850.3731 859.0347 892.2581 907.8813 911.8786 925.4385 930.5749 944.8612 965.3543 970.2735 982.5020 1006.6168 1022.4394 1024.1581 1025.8352 1038.5138 1046.8937 1053.7869 1071.5967 1089.8199 1111.5815 1112.6100 1124.3706 1128.8814 1135.5339 1143.4065 1158.0870 1173.6533 1178.7546 1187.0241 1191.3729 1213.2833 1228.4752 1247.8350 1248.5860 1259.0495 1279.5187 1280.9737 1295.3632 1298.1976 1312.8666 1319.4960 1327.2783 1330.5872 1334.0056 1343.4339 1353.2653 1356.7683 1369.3873 1391.6484 1392.7199 1400.6160 1402.7402 1418.1281 1452.5668 1454.1886 1458.2329 1461.3034 1463.5083 1464.4582 1467.3377 1472.6798 1473.5220 1473.8324 1475.5076 1486.7143 1487.6261 1575.6604 1595.1337 1608.8122 1617.2386 1634.1042 2877.0757 2953.4742 2960.5943 2974.1225 2978.8767 2979.8461 2986.8833 2995.9101 2998.0558 3008.6665 3009.5143 3018.1697 3037.0443 3045.2384 3053.5992 3061.2429 3067.0107 3072.5357 3077.1980 3092.3157 3107.1168 3123.0277 3136.4004 3156.7069 3161.8383 3200.2884 3.4619 3.5485 2.6410 2.7552 3.2956 3.0996 3.5294 3.0543 3.0125 3.2796 2.7699 2.9796 3.1069 2.4763 2.7136 2.2819 1.4988 2.3007 4.3556 4.6890 3.1500 4.9060 3.5671 2.2570 2.7498 3.4393 2.9611 3.3521 3.9899 3.0728 3.6901 3.8824 5.1492 4.0503 3.8605 4.4028 3.2713 5.6604 6.2119 3.6556 3.9630 5.3146 2.9932 1.4634 4.0469 3.3570 2.1667 2.0271 1.4361 1.6695 2.5942 1.6930 1.4651 1.8118 3.0378 2.4124 2.7952 2.3404 1.3898 2.8613 3.2848 1.3427 3.7705 2.1213 2.2229 2.0564 2.1068 1.9347 2.0512 3.8406 2.5517 2.2255 2.5372 2.8794 2.2168 1.6966 1.4623 2.1751 2.0195 1.9066 1.4341 1.4902 1.5412 1.7272 2.0236 1.1858 1.5675 1.3591 1.4892 1.8181 1.3301 1.4059 1.6904 1.4985 1.5522 1.5804 1.4538 1.3893 1.3749 1.4086 1.4193 2.4900 1.2155 1.2752 6.0695 5.4339 3.0976 1.1097 1.0881 1.0844 1.0404 1.1256 1.0940 2.5910 1.0649 1.1611 1.0679 1.0705 1.0498 6.5497 9.2831 8.4526 9.7631 8.7042 1.0694 1.0813 1.0622 1.0626 1.0503 1.0473 1.0642 1.0358 1.0646 1.0582 1.0935 1.0876 1.1007 1.0965 1.1051 1.1017 1.1066 1.0985 1.1000 1.0985 1.1025 1.0853 1.0912 1.0982 1.0902 1.0941 0.0010 0.0029 0.0048 0.0067 0.0082 0.0133 0.0195 0.0276 0.0311 0.0440 0.0480 0.0563 0.0641 0.0625 0.0843 0.0783 0.0528 0.0932 0.2032 0.2378 0.1837 0.3259 0.2474 0.1606 0.2095 0.3056 0.3156 0.3829 0.4739 0.3974 0.4877 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