Gaussian 09 GINC-KIMIK2105 CBGUSER 000003635 EM64L-G09RevD.01 12-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 344.30189999999976 0 1 AuxInfo=1/0/N:20,21,11,12,25,26,7,23,24,18,16,8,6,22,14,17,9,19,10,15,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:52SO1ONNCCCC3C3CCC3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s5;s9;s4;s4;s1s10;s13;s2s10;s9;s15;s14s16;s1s17;s11;s12;s3s14;s17;s19;s23;s24s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s5;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24486.inp" -scrdir="/scratch/" chk=000003635.chk nprocshared=8 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 000003635 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 13 19 15 22 52 6 11 12 8 9 37 7 27 28 8 29 30 31 32 10 16 13 15 20 33 34 21 35 36 14 18 22 17 18 38 19 23 39 24 40 41 42 43 44 45 46 47 25 48 26 49 26 50 51 1.772 1.7719 1.2282 1.4196 0.9723 1.4579 1.4641 1.4641 1.4269 1.4165 1.0113 1.5318 1.0983 1.0936 1.5282 1.0952 1.0994 1.0969 1.0962 1.406 1.3942 1.3972 1.482 1.5192 1.0973 1.0937 1.5192 1.0972 1.0948 1.4055 1.3947 1.4998 1.482 1.3886 1.0849 1.3972 1.4061 1.0869 1.4057 1.0955 1.0943 1.096 1.0957 1.0944 1.0961 1.0971 1.0934 1.3941 1.0874 1.3947 1.0886 1.3886 1.086 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 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 13 22 6 6 11 8 8 9 4 4 4 7 7 27 6 6 6 8 8 29 5 5 5 7 7 31 5 5 10 9 9 13 4 4 4 20 20 33 4 4 4 21 21 35 1 1 10 13 13 18 2 2 10 9 9 18 15 15 19 14 14 16 1 1 17 11 11 11 40 40 41 12 12 12 43 43 44 3 3 3 14 14 46 17 17 25 19 19 26 23 23 26 24 24 25 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 52 11 12 12 9 37 37 7 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 16 16 13 15 15 20 33 34 33 34 34 21 35 36 35 36 36 10 14 14 18 22 22 10 17 17 18 38 38 19 23 23 16 39 39 17 24 24 40 41 42 41 42 42 43 44 45 44 45 45 14 46 47 46 47 47 25 48 48 26 49 49 26 50 50 25 51 51 103.4034 107.1112 110.625 110.6243 110.2691 122.692 118.8693 117.7096 111.9446 110.9441 111.9036 108.6821 106.7081 106.3945 114.6008 111.9895 107.006 110.037 108.0505 104.5363 110.7224 110.3687 111.3314 107.7136 108.528 108.0581 123.4014 115.8801 120.7098 119.6754 117.7417 122.5829 111.1883 111.9318 111.199 109.7523 105.0529 107.4289 111.1822 111.9769 110.5552 109.5943 105.642 107.6378 124.1443 116.8758 118.9743 121.0638 122.4847 116.4515 118.9721 118.9777 122.0483 119.7866 123.8325 116.38 122.5763 117.7477 119.676 119.7899 121.0605 119.1486 124.1498 116.8788 118.9658 111.7539 112.5316 109.5414 109.0144 107.2708 106.4607 111.913 112.5645 109.4487 109.1182 107.1896 106.3173 109.084 107.8209 110.1038 110.125 114.1821 105.3057 120.7088 121.2808 118.01 121.0672 120.7459 118.1868 119.797 120.0573 120.1457 119.7851 120.0509 120.164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 52 52 52 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 9 9 9 37 37 37 8 8 37 37 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 16 16 5 5 10 10 9 9 15 15 9 9 13 13 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 10 10 13 13 22 22 13 13 13 18 18 18 2 2 10 10 9 9 38 38 15 15 23 23 15 15 19 19 1 1 17 17 17 17 48 48 19 19 49 49 23 23 50 50 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 13 13 19 19 22 22 22 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 16 16 16 16 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 18 18 18 18 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 14 17 24 14 46 47 7 27 28 7 27 28 20 33 34 20 33 34 21 35 36 21 35 36 7 31 32 7 31 32 10 16 10 16 8 29 30 8 29 30 8 29 30 5 31 32 5 31 32 5 31 32 13 15 13 15 18 38 18 38 1 14 1 14 2 17 2 17 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 22 18 22 16 39 16 39 3 46 47 3 46 47 19 23 19 23 14 39 14 39 1 24 1 24 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 8.0451 -172.8314 -8.0331 172.8338 -177.998 -58.4174 55.9715 -60.0051 61.5943 -179.745 177.5048 -60.8958 57.7648 177.2965 -59.5548 60.6102 -60.0063 63.1425 -176.6925 -57.2994 65.6723 -174.3088 -179.9971 -57.0253 62.9935 176.7328 -64.0934 55.9042 -13.2812 105.8926 -134.1098 -178.9406 -0.0089 10.9638 -170.1045 -57.9878 68.2604 -177.7502 179.1209 -54.631 59.3585 64.754 -168.9979 -55.0084 -57.6835 -178.4467 64.7941 175.0638 54.3007 -62.4585 61.4951 -59.2681 -176.0273 178.9851 -1.0516 0.1031 -179.9336 -179.0426 1.3192 -0.0799 -179.7182 179.0855 -0.0208 -0.876 -179.9823 -7.9511 171.5354 172.0111 -8.5024 -48.2892 74.7574 -167.0283 -172.6789 -49.6323 68.582 72.0991 -164.8542 -46.64 -46.7889 76.5398 -165.4657 -171.1194 -47.7906 70.2039 73.1803 -163.4909 -45.4964 -179.2553 0.6853 -0.0845 179.8561 0.1083 179.7603 -179.8357 -0.1838 -89.944 151.9128 33.7014 89.9992 -28.1441 -146.3554 -171.9986 7.9608 8.515 -171.5257 -0.0253 -179.6839 179.6392 -0.0194 0.8516 179.9678 -179.1069 0.0092 179.9467 0.2025 -0.0928 -179.8369 179.2743 -0.6361 0.0943 -179.8161 0.0731 -179.906 179.8255 -0.1536 -0.1147 179.973 179.7979 -0.1143 0.0301 179.9423 -179.9908 -0.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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= 22578 NPrTT= 113198 LenC2= 18764 LenP2D= 56566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.03D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00163 0.00234 0.00384 0.00495 0.00578 0.00665 0.00778 0.00839 0.00923 0.01251 0.01317 0.01454 0.01547 0.01655 0.01727 0.01817 0.01841 0.01888 0.02024 0.02076 0.02085 0.02092 0.02137 0.02177 0.02185 0.02190 0.02207 0.02208 0.02231 0.02629 0.03596 0.03712 0.04283 0.04423 0.04573 0.04773 0.05074 0.05523 0.05543 0.05566 0.05574 0.05656 0.05708 0.05749 0.05757 0.06544 0.06995 0.07447 0.08449 0.09256 0.09511 0.09577 0.09661 0.11360 0.12194 0.12646 0.12933 0.13016 0.13246 0.13873 0.14979 0.15842 0.15936 0.15978 0.16000 0.16000 0.16001 0.16003 0.16009 0.16027 0.16049 0.16206 0.16307 0.16460 0.18790 0.18846 0.21487 0.21876 0.21946 0.22027 0.22261 0.22416 0.22504 0.22653 0.22989 0.23282 0.24482 0.24568 0.24749 0.24874 0.24965 0.25284 0.25617 0.26219 0.27127 0.28220 0.29404 0.30538 0.30793 0.31919 0.32291 0.32445 0.33138 0.33664 0.33853 0.33930 0.34002 0.34017 0.34052 0.34087 0.34127 0.34147 0.34175 0.34178 0.34281 0.34310 0.34347 0.34388 0.34406 0.34474 0.34658 0.34992 0.35082 0.35147 0.35278 0.35307 0.35389 0.36039 0.37321 0.37867 0.38388 0.40281 0.41347 0.41529 0.41921 0.42625 0.44434 0.44841 0.45437 0.45501 0.45810 0.46275 0.46641 0.47025 0.47244 0.49121 0.52807 0.83392 0.99171 RFO step: Lambda=-1.02089583D-08. 1 2 3 0.00240056 0.00000149 0.00000000 0.00000054 0.00000005 0.00000005 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 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 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 3.44959 3.41913 2.45899 2.80766 1.87311 2.81014 2.81364 2.81513 2.77373 2.58915 1.97008 2.92630 2.11344 2.08694 2.91087 2.09146 2.09553 2.09923 2.09665 2.77721 2.70130 2.71490 2.77912 2.91200 2.11696 2.09026 2.91171 2.11680 2.08870 2.67985 2.67934 2.84955 2.81805 2.63784 2.06388 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1.86176 1.92955 1.92247 1.92459 1.91597 1.88577 1.88461 2.10098 2.10180 2.08040 2.04739 2.07938 2.15570 1.97623 1.93982 1.88068 1.91578 1.89255 1.85375 1.97387 1.94042 1.87871 1.91641 1.89313 1.85655 2.14231 1.99768 2.14266 2.05562 2.13603 2.09138 2.11476 2.03688 2.13105 2.10405 2.08609 2.09304 2.17077 2.05177 2.06063 2.13524 2.06506 2.08285 2.14483 2.02652 2.11094 1.92330 1.95427 1.92754 1.88222 1.89736 1.87737 1.92184 1.95943 1.92472 1.88083 1.89702 1.87817 1.90337 1.91413 1.91457 1.90834 1.92651 1.89689 2.11837 2.03879 2.12601 2.09254 2.09108 2.09955 2.08915 2.09752 2.09651 2.09471 2.08823 2.10024 0.21740 -2.95836 -0.17114 3.01561 2.73179 -1.46212 0.62000 -1.42578 0.71777 2.75195 2.61236 -1.52728 0.50691 2.70883 -1.40848 0.61585 -1.32736 0.83852 2.86285 -1.30084 0.86454 2.89142 2.74161 -1.37619 0.65069 3.06850 -1.09409 0.98425 -0.02294 2.09765 -2.10720 -3.09107 0.04836 0.00391 -3.13985 -1.06684 1.04164 3.07491 3.04778 -1.12693 0.90634 1.03295 3.14143 -1.10849 -1.16399 2.99477 0.94354 2.99377 0.86935 -1.18188 0.96759 -1.15684 3.07512 -3.11039 0.07022 0.03333 -3.06924 -3.14025 -0.00048 -0.00079 3.13898 3.05342 -0.05118 -0.12905 3.04953 -0.06133 3.04524 3.12186 -0.05477 -1.02133 1.07362 -3.11789 3.08292 -1.10532 0.98636 1.06485 -3.12339 -1.03171 -1.01687 1.07872 -3.11028 3.08784 -1.09975 0.99443 1.06576 -3.12183 -1.02765 -3.07282 0.08755 0.03459 -3.08822 0.00085 3.13267 3.12416 -0.02721 -1.23841 2.95192 0.86608 1.92234 -0.17052 -2.25636 -3.06835 0.06720 0.10680 -3.04084 -0.01715 3.13431 3.12627 -0.00545 0.03401 3.12832 -3.10151 -0.00720 -3.13405 0.00203 0.00188 3.13797 3.10552 -0.03993 0.00814 -3.13731 0.00250 -3.14126 -3.13331 0.00611 -0.00360 3.13695 -3.14131 -0.00076 -0.00165 3.14099 -3.14107 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.010245 0.002401 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.841357e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 13 19 15 22 52 6 11 12 8 9 37 7 27 28 8 29 30 31 32 10 16 13 15 20 33 34 21 35 36 14 18 22 17 18 38 19 23 39 24 40 41 42 43 44 45 46 47 25 48 26 49 26 50 51 1.8254 1.8093 1.3012 1.4858 0.9912 1.4871 1.4889 1.4897 1.4678 1.3701 1.0425 1.5485 1.1184 1.1044 1.5404 1.1068 1.1089 1.1109 1.1095 1.4696 1.4295 1.4367 1.4706 1.541 1.1202 1.1061 1.5408 1.1202 1.1053 1.4181 1.4178 1.5079 1.4912 1.3959 1.0922 1.418 1.4256 1.0969 1.4186 1.1041 1.1049 1.1062 1.1042 1.1049 1.1062 1.1085 1.1118 1.4031 1.094 1.4064 1.0956 1.4197 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 22 6 6 11 8 8 9 4 4 4 7 7 27 6 6 6 8 8 29 5 5 5 7 7 31 5 5 10 9 9 13 4 4 4 20 20 33 4 4 4 21 21 35 1 1 10 13 13 18 2 2 10 9 9 18 15 15 19 14 14 16 1 1 17 11 11 11 40 40 41 12 12 12 43 43 44 3 3 3 14 14 46 17 17 25 19 19 26 23 23 26 24 24 25 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 52 11 12 12 9 37 37 7 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 16 16 13 15 15 20 33 34 33 34 34 21 35 36 35 36 36 10 14 14 18 22 22 10 17 17 18 38 38 19 23 23 16 39 39 17 24 24 40 41 42 41 42 42 43 44 45 44 45 45 14 46 47 46 47 47 25 48 48 26 49 49 26 50 50 25 51 51 103.0169 109.1908 112.2015 112.8927 112.6752 124.4968 121.6937 113.7572 112.6155 111.5067 108.398 108.9286 108.9661 106.1958 113.1359 109.7802 108.9874 108.0685 109.9929 106.6723 110.5518 110.1475 110.2778 109.7771 108.0486 107.9761 120.3778 120.4235 119.1986 117.3062 119.1398 123.5139 113.226 111.145 107.7565 109.7665 108.4355 106.2119 113.0946 111.1793 107.6411 109.8028 108.468 106.3714 122.7466 114.457 122.7659 117.7782 122.3876 119.8256 121.1669 116.7045 122.1001 120.5528 119.524 119.9231 124.3777 117.5571 118.0644 122.3411 118.3185 119.3381 122.8886 116.1114 120.9487 110.1954 111.9692 110.4408 107.8439 108.7119 107.5661 110.1145 112.2658 110.2786 107.7644 108.6916 107.6098 109.0545 109.6722 109.6976 109.3386 110.3822 108.6828 121.374 116.8127 121.8125 119.8936 119.8102 120.2958 119.6998 120.1792 120.1209 120.018 119.6468 120.3352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 52 52 52 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 9 9 9 37 37 37 8 8 37 37 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 16 16 5 5 10 10 9 9 15 15 9 9 13 13 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 10 10 13 13 22 22 13 13 13 18 18 18 2 2 10 10 9 9 38 38 15 15 23 23 15 15 19 19 1 1 17 17 17 17 48 48 19 19 49 49 23 23 50 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 13 13 19 19 22 22 22 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 16 16 16 16 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 18 18 18 18 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 14 17 24 14 46 47 7 27 28 7 27 28 20 33 34 20 33 34 21 35 36 21 35 36 7 31 32 7 31 32 10 16 10 16 8 29 30 8 29 30 8 29 30 5 31 32 5 31 32 5 31 32 13 15 13 15 18 38 18 38 1 14 1 14 2 17 2 17 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 22 18 22 16 39 16 39 3 46 47 3 46 47 19 23 19 23 14 39 14 39 1 24 1 24 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 12.4266 -169.5327 -9.7865 172.7985 156.5429 -83.7516 35.5439 -81.6885 41.1218 157.6738 149.6798 -87.5099 29.0421 155.2024 -80.7032 35.2842 -76.0518 48.0426 164.03 -74.559 49.5108 165.641 157.0551 -78.8752 37.2551 175.8856 -62.6167 56.4619 -1.3175 120.1802 -120.7412 -177.165 2.7123 0.235 -179.8877 -61.1615 59.6416 176.14 174.5949 -64.6019 51.8965 59.1497 179.9528 -63.5488 -66.7215 171.5621 54.0391 171.5095 49.7932 -67.7299 55.4165 -66.2998 176.1771 -178.2187 4.0029 1.9025 -175.8759 -179.9214 -0.0317 -0.0427 179.8469 174.9539 -2.9251 -7.3735 174.7474 -3.4966 174.5 178.8712 -3.1323 -58.5179 61.5118 -178.6431 176.6386 -63.3317 56.5134 61.0116 -178.9587 -59.1136 -58.2494 61.82 -178.1939 176.9308 -62.9998 56.9863 61.0753 -178.8552 -58.8692 -176.0611 5.0086 1.9792 -176.9511 0.0465 179.488 179.0053 -1.5532 -70.9741 169.1142 49.6058 110.1168 -9.7949 -129.3032 -175.8171 3.8389 6.1018 -174.2422 -0.9808 179.5832 179.13 -0.3059 1.9495 179.2429 -177.7049 -0.4115 -179.5713 0.1151 0.107 179.7934 177.9349 -2.285 0.4659 -179.754 0.1434 -179.9803 -179.5272 0.3491 -0.2065 179.735 -179.9854 -0.0439 -0.0939 179.965 -179.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.30189999999976 AuxInfo=1/0/N:20,21,11,12,25,26,7,23,24,18,16,8,6,22,14,17,9,19,10,15,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:52SO1ONNCCCC3C3CCC3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s5;s9;s4;s4;s1s10;s13;s2s10;s9;s15;s14s16;s1s17;s11;s12;s3s14;s17;s19;s23;s24s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s5;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2563645 0.1147557 0.0877360 -9.97758 -9.94909 -9.94581 -9.94417 -9.93732 -9.91932 -9.91506 -9.91437 -9.91416 -9.91241 -9.90816 -9.90639 -9.90602 -9.90419 -9.90291 -9.90260 -9.90145 -9.89058 -9.88886 -9.87409 -9.86869 -7.71673 -5.73946 -5.73362 -5.72673 -0.96839 -0.94165 -0.85305 -0.84390 -0.81815 -0.79177 -0.74851 -0.71854 -0.70370 -0.69346 -0.68858 -0.68753 -0.65594 -0.65080 -0.61484 -0.59790 -0.59051 -0.57712 -0.55664 -0.54605 -0.54419 -0.52049 -0.50169 -0.49085 -0.48723 -0.46610 -0.46232 -0.44398 -0.43492 -0.43227 -0.42427 -0.41901 -0.41810 -0.40606 -0.40209 -0.39803 -0.38984 -0.38783 -0.38485 -0.38298 -0.37840 -0.37094 -0.35160 -0.34545 -0.34377 -0.33528 -0.33427 -0.32907 -0.32311 -0.32032 -0.31727 -0.31428 -0.30912 -0.30905 -0.30024 -0.29806 -0.29730 -0.28742 -0.28052 -0.27606 -0.27234 -0.25210 -0.23972 -0.23545 -0.21082 -0.19906 -0.19658 -0.16577 -0.15920 -0.08589 -0.04736 -0.03701 -0.02112 0.01609 0.02292 0.04175 0.06095 0.07745 0.08430 0.09669 0.10365 0.10595 0.11776 0.11786 0.11962 0.12487 0.12624 0.12961 0.13386 0.13594 0.13998 0.14064 0.14376 0.14734 0.15456 0.15914 0.16001 0.16569 0.16885 0.17425 0.17702 0.17775 0.18326 0.18975 0.19498 0.19732 0.19913 0.20315 0.20859 0.21124 0.21646 0.21904 0.22333 0.22809 0.23120 0.23576 0.24096 0.24196 0.25045 0.25258 0.25685 0.26630 0.26905 0.27667 0.27880 0.28805 0.29275 0.29949 0.30470 0.30699 0.31109 0.31685 0.31967 0.32205 0.32590 0.33152 0.33470 0.34040 0.34328 0.35272 0.35684 0.35951 0.36185 0.36930 0.37323 0.37799 0.38252 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0.11910 -0.00078 -0.00784 -0.00094 0.02559 -0.01004 -0.00215 0.01227 0.00588 0.00064 -0.00309 -0.00402 -0.00554 0.00303 -0.02608 0.00535 -0.02553 0.00674 -0.00020 -0.00065 -0.00254 -0.01466 0.02886 0.04675 -0.01426 0.10866 0.00140 -0.01730 0.00996 -0.00342 -0.01296 -0.00690 0.00689 -0.01094 0.01472 -0.00890 0.01859 -0.00093 -0.00205 -0.00844 -0.01684 -0.00213 0.00513 -0.00916 0.00826 0.00849 0.00103 0.01027 -0.01154 0.00121 0.00736 0.01640 -0.00028 0.00995 0.01909 -0.00678 -0.00055 0.00054 -0.00232 -0.00716 -0.00386 0.00992 0.00348 -0.01494 0.00217 -0.00940 0.00951 0.00972 0.00583 0.00019 0.00706 -0.00344 -0.00880 -0.00672 -0.00061 0.00419 -0.00221 -0.02582 0.01169 0.00849 -0.00786 -0.01878 0.01648 0.04030 0.00649 0.01181 0.00439 -0.00514 -0.00051 -0.00031 -0.01610 0.02699 0.00457 0.03305 0.01295 -0.05442 0.04994 0.00472 0.04574 0.00442 0.03480 -0.00601 0.01128 0.02692 0.01213 0.03385 0.03264 0.05050 0.12028 -0.03482 0.35388 0.06351 0.03011 -0.01248 0.02626 -0.07441 0.03354 -0.06892 -0.10870 -0.06196 -0.06338 -0.08136 0.03373 0.03124 0.01938 -0.03092 -0.03982 -0.12246 0.33638 -0.06043 -0.05293 -0.05766 -0.30700 0.17049 -0.38377 0.49634 0.23100 0.26860 -0.47731 -0.47811 0.01150 0.47779 0.36051 -0.16937 0.24236 0.05338 0.07246 -0.13976 -0.16285 -0.11086 0.04982 0.04642 0.03158 0.01792 -0.02650 -0.00020 0.03469 -0.02320 -0.01040 -0.03337 0.01356 -0.02141 -0.01146 0.01612 0.00900 0.11604 -0.05161 -0.02977 -0.00132 0.09750 -0.06086 0.05407 0.00791 0.03238 -0.08490 -0.00475 -0.02230 -0.04240 -0.03960 -0.08969 -0.03741 0.00087 -0.56610 0.07049 -0.01455 0.00313 0.00879 -0.00301 -0.00237 -0.00114 -0.00016 0.00074 0.00017 -0.00028 0.00007 0.00014 0.00074 -0.00081 -0.00148 -0.00073 -0.00005 -0.00010 0.00038 -0.00001 -0.00209 -0.00319 0.00138 -0.00049 -0.00348 0.00001 -0.00021 -0.02361 0.00055 -0.00060 0.00008 0.00079 -0.00001 -0.00005 0.00003 0.00036 0.00020 0.00049 0.00020 -0.00044 0.00014 0.00042 0.00006 0.00020 0.00029 0.00024 0.00026 -0.00001 0.00005 0.00032 0.00004 0.00102 0.00015 0.00044 0.00000 0.00002 0.00114 0.00045 0.00017 -0.00019 -0.00227 0.00634 -0.00340 0.00193 -0.01024 -0.00685 0.00410 -0.01460 0.00345 0.00364 -0.00898 -0.00818 0.01656 0.01422 -0.02403 -0.02824 0.01247 0.00327 0.00256 0.00663 0.00558 -0.02027 -0.00049 0.01173 -0.00826 -0.11781 -0.03651 -0.00657 0.02570 -0.00975 0.00941 -0.00258 0.02279 0.03159 0.02635 0.01527 0.01015 0.01670 -0.01674 -0.00880 0.01426 -0.01582 -0.01552 -0.00339 -0.01457 0.00727 0.01237 -0.03548 0.00501 0.00973 -0.01219 0.00242 0.00803 0.00925 -0.00631 0.01752 0.00196 0.00933 0.01538 -0.00680 -0.10706 -0.02157 0.00872 -0.00858 -0.00040 -0.01078 -0.00024 0.04378 0.00141 -0.00430 0.02417 -0.01216 0.21949 -0.12609 0.16900 -0.10253 1.08377 -0.00673 -0.06552 0.01071 0.32255 -0.12068 -0.03586 0.07503 0.11196 -0.03571 -0.02461 0.00488 -0.10848 0.04607 -0.26310 0.10124 -0.30297 0.06239 0.05327 0.01908 -0.04880 -0.14107 0.28904 0.48668 -0.12289 1.16290 0.01301 -0.08913 0.10120 -0.03479 -0.09348 -0.02551 0.03738 -0.10713 0.16198 -0.17654 0.19793 -0.00744 -0.02364 -0.10508 -0.29172 -0.04432 0.03229 -0.02932 0.13936 0.03525 0.07552 -0.01671 -0.02769 0.14659 0.15252 0.18220 0.10612 -0.15096 0.13412 -0.02230 0.02629 0.03545 0.05109 0.01952 -0.08612 -0.12202 -0.15051 0.18418 -0.13686 -0.02048 -0.09737 -0.06529 -0.16649 0.00668 -0.04844 0.05892 -0.06280 -0.00728 0.20669 0.02688 -0.07309 -0.05919 0.06581 0.12774 -0.06890 0.24775 -0.11313 0.26949 -0.02376 0.14424 0.16750 0.02249 -0.06770 0.16744 0.00204 0.17514 0.10785 0.17134 -0.07941 0.03114 -0.00869 0.16562 0.32449 -0.07789 0.03864 -0.11691 -0.12802 -0.17218 0.00218 -0.07994 0.21271 0.02889 -0.06529 -0.08556 0.01496 -0.00675 -0.09526 0.02366 -0.00807 0.05866 -0.04977 0.04649 0.17270 0.24182 -0.20946 0.13555 -0.03658 0.15090 -0.02054 0.52994 -0.14017 0.27706 -1.53287 0.25907 0.14753 0.04275 0.62451 -0.31224 0.58325 -0.74657 0.14515 -0.36393 0.70260 -0.03902 0.42775 0.17932 -0.07196 0.24130 -0.18593 -0.11265 0.04858 0.13871 -0.02563 -0.19643 0.06708 0.07466 0.04845 0.02452 -0.09684 0.04082 0.04760 0.00146 -0.00876 -0.02884 -0.01226 -0.02675 -0.03130 0.01994 0.03111 0.06947 -0.03764 -0.16186 -0.01961 0.16809 0.27274 0.34323 0.44036 0.32533 -0.37428 -0.03712 -0.17241 0.08735 -0.04786 0.02497 -0.04736 0.00179 0.04251 0.08730 0.01895 0.00129 -0.05360 -0.08908 -0.04751 -0.00912 -0.00282 0.00373 -0.00530 0.00020 0.01429 -0.01301 -0.01075 -0.01270 -0.01998 0.00136 -0.00007 -0.00231 0.01014 -0.00098 -0.01818 -0.01536 0.01980 -0.00340 -0.01848 -0.00130 0.00375 -0.03213 0.00409 -0.01823 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 0.8910 -0.1273 -1.9923 2.1862 -137.8327 -143.9983 -164.5645 -2.9515 12.9614 6.3718 10.9658 4.8002 -15.7659 -2.9515 12.9614 6.3718 -33.7974 -9.8394 24.8015 -57.8715 9.6820 -28.8415 10.7350 -1.6444 -33.1065 -31.7664 -10372.7124 -3992.0097 -1045.1794 -125.5878 212.6870 -46.7235 184.8389 -28.5481 -17.3469 -2222.4146 -2025.3264 -952.8635 37.4180 140.6801 7.6278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.30189999999976 AuxInfo=1/0/N:20,21,11,12,25,26,7,23,24,18,16,8,6,22,14,17,9,19,10,15,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:52SO1ONNCCCC3C3CCC3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s5;s9;s4;s4;s1s10;s13;s2s10;s9;s15;s14s16;s1s17;s11;s12;s3s14;s17;s19;s23;s24s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s5;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721192 0.1069194 0.0849869 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= 303 303 303 303 304 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 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= 22578 NPrTT= 113198 LenC2= 18646 LenP2D= 56032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.08D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 302 303 303 303 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1471.72289722480 -1471.11302889646 0.609868328337 -1471.65409373424 -0.541064837777 -1471.71528573991 -0.061192005674 -1472.26929757472 -0.554011834812 -1472.28324753062 -0.013949955897 -1472.30058085782 -0.017333327204 -1472.30304513572 -0.002464277898 -1472.30346401019 -0.000418874469 -1472.30355027614 -0.000086265954 -1472.30355380847 -0.000003532330 -1472.30317280860 0.000380999874 -1472.30317331970 -0.000000511101 -1472.30317308396 0.000000235745 -1472.30317382614 -0.000000742182 -1472.30317385764 -0.000000031502 -1472.30317386075 -0.000000003115 -1472.30317386115 -0.000000000391 -1472.30317386111 0.000000000031 -1472.30317386110 0.000000000018 -1472.30317386 20 1.467676045237e+03 -8.411954381903e+03 2.990170876092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 2818572288 MDV= 1499291475 LenX= 1499291475 LenY= 1499188634 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50563485e-01 -5.00847608e-02 -7.83832110e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019729390 -0.008184558 -0.006162857 0.054215814 0.049219787 0.039319712 -0.012507384 -0.005538078 0.033880945 -0.000258739 -0.002660681 -0.001557604 -0.031567782 -0.013270979 -0.012554385 -0.006769647 -0.010657820 0.010603351 -0.002562201 0.005051488 0.011225543 0.016632579 -0.004383666 0.001389235 0.059462745 0.015472159 0.022608833 -0.016331441 0.037863342 0.004378842 -0.002428937 -0.014366147 -0.011420952 -0.016478454 -0.000299063 -0.011512206 0.008447196 -0.017962798 -0.002437135 -0.022370338 -0.013682478 -0.016322434 -0.041920320 -0.038527464 -0.028986779 0.001418631 -0.028284665 -0.006739170 0.014091834 -0.007207618 0.003844067 0.008333209 0.006153343 0.003836737 -0.007682345 0.009188083 -0.003327884 0.011350605 -0.003507887 -0.006533552 -0.004264079 0.012541055 -0.003942556 0.012945840 0.003007319 -0.018110798 0.000033998 0.011818658 0.001230399 -0.013255598 -0.004074547 -0.005073899 0.010981981 0.011923910 0.006003255 -0.013020490 -0.002944775 -0.005202806 0.010043765 0.009498360 0.007634895 -0.003849210 0.003449168 -0.006247633 0.004324640 -0.004285478 -0.000899430 -0.002389967 0.003183098 0.006546689 0.001023325 -0.010399286 0.005870890 0.001736961 -0.003591832 -0.006995087 0.010968962 0.008420736 0.007016330 -0.004692992 -0.001880504 0.007996882 0.012245708 0.008693318 0.004516778 0.004947492 -0.005968659 -0.002829069 -0.008935642 0.011227344 0.000015384 0.005832817 0.004007803 0.003170316 -0.002615522 -0.005331358 -0.002116201 -0.005826139 -0.000815926 -0.001443094 0.001148345 0.003790423 -0.005304745 0.005612021 -0.004660681 0.000234409 -0.002913361 -0.004902663 0.000857237 -0.003305976 0.002720595 0.004966082 0.000183749 0.004862098 -0.005340482 0.010471576 -0.003671020 -0.007569274 -0.004627764 0.012482430 -0.006859313 0.006757206 -0.005212548 0.002606280 -0.003176417 -0.004657689 -0.002091436 0.000727540 0.006157789 0.000946637 -0.005621266 0.002369146 -0.002118456 -0.014837136 -0.012170583 -0.001000489 0.059462745 0.013617636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1472.34167767842 -1472.34171134251 -0.000033664093 -1472.34179884800 -0.000087505489 -1472.34179560201 0.000003245993 -1472.34179996509 -0.000004363082 -1472.34180000290 -0.000000037817 -1472.34180016316 -0.000000160257 -1472.34180016699 -0.000000003833 -1472.34180016733 -0.000000000340 -1472.34180016733 0.000000000002 -1472.34180016740 -0.000000000065 -1472.34180017 11 1.465807777802e+03 -8.353222876713e+03 2.961965051795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 2818572288 MDV= 1499291475 LenX= 1499291475 LenY= 1499188634 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -88.112628 -18.755429 -18.740402 -14.003622 -13.981128 -9.982658 -9.956401 -9.952729 -9.952352 -9.948449 -9.925050 -9.924962 -9.924216 -9.919871 -9.919182 -9.915738 -9.913846 -9.912364 -9.911805 -9.911799 -9.909846 -9.909221 -9.897863 -9.897416 -9.880859 -9.873044 -7.714410 -5.737156 -5.731731 -5.724695 -0.933118 -0.918608 -0.855406 -0.828711 -0.805564 -0.781409 -0.736595 -0.716441 -0.700805 -0.686012 -0.684256 -0.680665 -0.652620 -0.649205 -0.612610 -0.597045 -0.587142 -0.572569 -0.554212 -0.544004 -0.541471 -0.517947 -0.501699 -0.490632 -0.480526 -0.463398 -0.452856 -0.440819 -0.431206 -0.422000 -0.420696 -0.415782 -0.414920 -0.403542 -0.401023 -0.388740 -0.387270 -0.380950 -0.378848 -0.376333 -0.373005 -0.363418 -0.348112 -0.346596 -0.343569 -0.337179 -0.335745 -0.326444 -0.322288 -0.320465 -0.319377 -0.314747 -0.305426 -0.303997 -0.302919 -0.300782 -0.294174 -0.285870 -0.283259 -0.277842 -0.274694 -0.256104 -0.236727 -0.232563 -0.216390 -0.203152 -0.197875 -0.170203 -0.156309 -0.094456 -0.052163 -0.041096 -0.026948 0.006580 0.015086 0.029168 0.056850 0.080154 0.083115 0.091190 0.094006 0.096434 0.100911 0.106012 0.108293 0.115641 0.117691 0.121805 0.123845 0.127323 0.130611 0.133052 0.137381 0.143251 0.146553 0.148949 0.154830 0.157679 0.159795 0.167546 0.172067 0.172935 0.174957 0.178108 0.184869 0.190547 0.193539 0.195111 0.195598 0.200541 0.204331 0.205376 0.213044 0.217139 0.219843 0.226514 0.235118 0.237970 0.241500 0.242867 0.251085 0.257597 0.264436 0.267704 0.274243 0.279664 0.282727 0.288524 0.291286 0.297863 0.300752 0.305889 0.311372 0.311841 0.318887 0.328971 0.331327 0.335456 0.340402 0.341346 0.346444 0.350706 0.353045 0.356814 0.361884 0.364769 0.371828 0.377226 0.379019 0.384430 0.386579 0.390657 0.395442 0.398385 0.401950 0.409397 0.411963 0.414479 0.420765 0.422915 0.429096 0.435058 0.443207 0.451039 0.458073 0.465682 0.469149 0.476681 0.485354 0.494011 0.499318 0.501248 0.505614 0.508255 0.518662 0.524619 0.527457 0.543631 0.550585 0.558064 0.573665 0.583578 0.589035 0.602530 0.612071 0.629893 0.638864 0.647675 0.656084 0.662828 0.669841 0.681892 0.687118 0.702181 0.725424 0.740598 0.767850 0.780802 0.795016 0.805434 0.814892 0.829380 0.838860 0.852347 0.861531 0.868872 0.890046 0.897866 0.899968 0.922252 0.924479 0.933883 0.937250 0.946898 0.947583 0.965588 0.977651 0.983270 0.988895 0.998124 1.003746 1.019448 1.023676 1.040314 1.060548 1.063181 1.066842 1.070518 1.077245 1.091227 1.097174 1.110809 1.114596 1.128236 1.139080 1.143128 1.147063 1.155702 1.168203 1.191756 1.196753 1.212645 1.216556 1.228741 1.234745 1.256229 1.267821 1.289723 1.310110 1.316028 1.346161 1.372432 1.401791 1.406972 1.463538 1.511432 1.532618 1.564616 1.637660 1.756012 5.126136 5.179948 5.352216 7.580206 22.264263 22.440313 22.500916 22.527425 22.542141 22.561325 22.564141 22.569390 22.584302 22.613013 22.631980 22.645893 22.649514 22.657539 22.671310 22.677399 22.702182 22.711431 22.748126 22.779012 22.806948 31.549580 31.573316 41.475521 41.582618 191.862810 121.095622 29.119307 29.117345 22.044114 22.049754 15.955067 15.955465 15.953835 15.953359 15.958802 15.953268 15.952677 15.958474 15.955586 15.954855 15.959216 15.958473 15.954192 15.959216 15.955444 15.954184 15.953662 15.953543 15.956997 15.957133 15.956954 18.391883 17.451383 17.460501 17.471158 2.495508 2.533695 1.875084 1.715007 1.641607 1.551414 1.749356 1.569299 1.681257 1.657649 1.593148 1.397819 1.903166 1.498954 1.593378 1.627374 1.576400 1.505777 1.382085 1.467264 1.569853 1.581504 1.481989 1.478828 1.229470 1.453010 1.550235 1.272598 1.449216 1.100975 1.203784 1.369888 1.089716 1.418736 1.327939 1.053070 1.264189 1.370714 1.135473 1.332464 1.320374 1.183402 1.797534 1.554170 1.212998 1.391462 1.193396 1.181454 1.533109 1.290624 1.341082 1.307389 1.582471 1.160205 1.288916 1.270647 1.786870 1.319221 1.317080 1.274295 2.027475 1.328126 1.193675 1.399729 2.167331 2.386840 1.825164 1.558371 1.690119 1.769279 1.455127 1.487834 1.690616 2.058291 1.774626 2.390045 1.667913 1.085570 1.159209 1.094302 1.724609 1.210624 1.361002 1.382987 1.296484 1.501255 1.432141 1.363982 1.297186 1.237371 1.771606 1.268049 1.316240 1.492860 1.274565 1.188427 1.320710 1.147578 1.245375 1.181746 1.159152 1.354863 1.417861 1.231916 1.271155 1.180366 1.225748 1.285419 1.346426 1.215890 1.459079 1.470994 1.435819 1.338208 1.269260 1.555092 1.333247 1.322141 1.112633 1.516297 1.288697 1.614570 1.394731 1.338985 1.491404 1.697530 1.608433 1.763209 1.360296 1.545324 1.455591 1.562933 1.679926 1.757187 1.601663 1.557765 1.651881 1.720930 1.717925 1.684673 1.642717 1.720576 1.652831 1.755068 1.577243 1.992844 1.800713 2.231182 1.833313 2.122943 1.884677 1.841175 1.787912 2.155290 2.002906 2.014965 1.950027 1.822705 2.091639 2.436456 2.232600 1.870867 2.337931 2.660176 1.943563 2.066017 2.276056 1.816994 2.057421 2.187964 2.450082 2.145891 2.061599 1.799403 2.027606 2.092155 2.162498 1.990296 2.178335 1.914118 2.390625 2.499348 2.225856 1.995620 3.366221 2.972535 2.325298 2.518085 2.304008 2.289809 2.495836 2.604215 2.171820 2.343325 2.366634 2.278363 2.557740 2.391001 2.583299 2.535136 2.441862 2.482050 2.357253 2.629426 2.845201 2.581805 2.914566 2.929085 2.778390 2.896916 2.933111 2.920220 2.779768 2.822893 3.019843 2.834647 2.924544 2.872144 2.882516 2.851024 2.939702 2.924021 2.664684 2.778753 2.816640 2.665630 2.820384 2.836919 2.676304 2.631892 2.770450 2.719198 2.747164 2.627338 2.677294 2.838060 2.805648 2.652627 2.703018 2.920430 3.117834 2.722623 3.101017 2.941261 2.829741 2.936398 2.818549 3.019817 3.055669 2.876850 2.875465 2.747755 2.807564 2.830766 2.949442 2.955284 4.020034 4.009191 4.589164 5.250830 13.836966 13.877425 13.878462 29.867715 57.412918 57.407411 57.402727 57.412523 57.410582 57.404960 57.410911 57.403462 57.407734 57.397308 57.398774 57.404234 57.384557 57.384101 57.379662 57.398990 57.397762 57.397799 57.393504 57.382581 57.384653 80.072464 80.071574 105.853507 105.841835 495.456223 1.465807777802D+03 PT17221.400S 2017-04-12T10:27:17.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74103 1.22734 0.97820 1.00557 1.08563 0.86164 1.79657 1.79191 1.80840 0.21058 0.21100 0.20887 0.68432 0.62790 0.83288 0.49668 0.33513 0.83974 1.13235 0.85933 0.95797 0.86061 1.13413 1.27406 1.02439 0.29819 0.41815 0.33667 1.13233 0.85948 0.94665 0.89978 1.14409 1.19529 1.11943 0.33789 0.38516 0.40059 1.15940 0.83082 0.83569 0.75310 1.05097 1.01961 0.95359 0.20668 0.15963 0.08348 1.15908 0.83113 0.81752 0.74694 0.95503 1.03787 1.13473 0.10015 0.21353 0.40321 1.17426 0.81416 0.73073 0.61898 0.94578 0.90062 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74107 1.22729 0.97887 1.00547 1.08786 0.88514 1.79521 1.79156 1.80828 0.21104 0.21122 0.20918 0.66276 0.62064 0.82693 0.50748 0.35492 0.86057 1.13247 0.85926 0.95954 0.89315 1.11264 1.23868 1.03285 0.31714 0.43245 0.38085 1.13241 0.85944 0.94818 0.92323 0.97982 1.32997 1.10946 0.21881 0.52484 0.42236 1.15941 0.83090 0.82868 0.76709 0.93641 1.15988 0.90718 0.09774 0.36324 0.06279 1.15913 0.83106 0.81921 0.76391 0.95922 1.04662 1.10761 0.10269 0.23574 0.38819 1.17434 0.81421 0.73057 0.63708 0.91801 0.88555 0.82274 0.18901 0.14361 0.05307 1.17429 0.81414 0.72312 0.64730 0.89978 0.86871 0.89134 0.18143 0.09745 0.16181 1.17429 0.81426 0.73095 0.63436 0.78606 0.90138 0.95321 0.05417 0.13440 0.17477 1.17441 0.81387 0.76506 0.35789 0.86675 0.91083 0.78465 -0.05900 -0.05843 0.13362 1.17423 0.81384 0.73599 0.48808 0.88323 0.89312 0.85622 -0.22515 -0.06509 0.19204 1.17436 0.81426 0.73408 0.61529 0.79033 0.91307 0.91661 0.05655 0.15211 0.15054 1.17436 0.81425 0.73420 0.61289 0.89932 0.87681 0.84365 0.10295 0.15397 0.10472 1.17442 0.81367 0.73406 0.80673 0.83019 0.91553 0.81803 0.00942 0.10129 0.27982 1.17427 0.81396 0.74697 0.36907 0.90203 0.88122 0.83973 -0.11055 -0.29158 0.12957 1.17453 0.81364 0.77679 0.40051 0.85526 0.90161 0.73790 0.05576 0.01849 0.16738 1.17427 0.81408 0.74352 0.53961 0.93078 0.88822 0.83302 0.14073 0.09959 0.23668 1.17432 0.81378 0.75018 0.45313 0.88946 0.91481 0.81242 -0.18076 -0.17516 0.14881 1.17442 0.81395 0.75595 0.56664 0.90848 0.91987 0.77319 0.10374 0.19842 0.23325 1.17440 0.81375 0.73841 0.73128 0.93368 0.84151 0.80648 0.00129 0.02372 0.24526 1.17426 0.81434 0.72720 0.67576 0.90991 0.89719 0.89639 0.20477 0.19285 0.18250 1.17425 0.81433 0.72623 0.68474 0.87164 0.92318 0.91108 0.13308 0.22018 0.21409 1.17438 0.81413 0.73597 0.70443 0.82278 0.93800 0.83605 0.14600 0.24130 0.12841 1.17440 0.81398 0.75604 0.55559 0.94060 0.90544 0.75889 0.14531 0.07684 0.21687 1.17436 0.81406 0.74974 0.54138 0.91057 0.91126 0.79913 0.14904 0.03387 0.22620 1.17439 0.81414 0.75242 0.53750 0.89476 0.93745 0.77979 -0.02125 0.16041 0.21792 1.17444 0.81412 0.75837 0.53290 0.91795 0.91461 0.76356 0.10246 0.03925 0.20679 0.51346 0.28620 0.51682 0.25793 0.51394 0.28522 0.51118 0.27483 0.51410 0.27114 0.50774 0.25068 0.51239 0.30021 0.51849 0.27873 0.51276 0.30074 0.51836 0.28241 0.46157 0.16368 0.51719 0.22815 0.51594 0.25319 0.50931 0.26866 0.51231 0.27740 0.50956 0.28386 0.50897 0.27009 0.51153 0.26139 0.50956 0.28696 0.51739 0.27113 0.51232 0.27849 0.50889 0.20345 0.51403 0.24106 0.51542 0.25065 0.51528 0.25107 0.49029 0.16435 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 S O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.214517 -0.359039 -0.448509 -0.113318 -0.413365 -0.368210 -0.459379 -0.357862 0.310341 0.253511 -0.317187 -0.317117 -0.483175 0.545302 0.098141 -0.400506 0.399017 -0.447913 -0.309783 -0.675174 -0.672811 -0.541461 -0.343952 -0.309592 -0.247538 -0.224459 0.200345 0.225252 0.200838 0.213998 0.214760 0.241571 0.187392 0.202775 0.186500 0.199225 0.374751 0.254657 0.230871 0.222030 0.210285 0.206583 0.220949 0.227082 0.203479 0.211474 0.209188 0.287664 0.244917 0.233927 0.233646 0.345361 0.00000 3.66305915e-01 9.27085245e-02 -8.72758277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9311 0.2356 -2.2183 2.4173 -135.2198 -151.9721 -163.4303 -4.7899 13.2845 7.0485 14.9876 -1.7647 -13.2229 -4.7899 13.2845 7.0485 -50.5612 18.8144 9.9013 -34.8538 21.1112 -32.6593 11.6868 -13.4431 -27.1795 -38.3906 -10859.2753 -3889.8825 -1122.5081 -6.1544 288.7312 -174.0890 2.6637 11.6229 -190.6489 -2420.4803 -2156.4420 -882.1641 25.9202 119.2869 63.1466 0 -1472.3418002 5.176E-9 8.392E-6 11.1428973,-1.3119788,-9.8309185,-3.5611394,9.8766719,5.2403861 C01 [X(C21H26N2O2S1)] 0.3663059 0.0927085 -0.8727583 @ 0.000004756 0.000006143 0.000002975 0.000017204 0.000010294 0.000011030 -0.000007198 -0.000002486 0.000012429 -0.000026220 0.000001599 0.000015432 0.000008142 -0.000013295 0.000032175 0.000010602 -0.000006035 -0.000023580 0.000010135 -0.000000045 0.000005455 -0.000008209 -0.000005551 -0.000012491 -0.000017528 0.000013574 -0.000021270 0.000030450 -0.000018123 0.000009124 0.000020493 -0.000006500 0.000000957 0.000006936 0.000008321 -0.000003656 -0.000022028 -0.000000890 -0.000006491 0.000003095 0.000001326 0.000001375 -0.000027773 -0.000000939 -0.000017106 0.000005652 0.000001768 -0.000000557 0.000009345 0.000015532 0.000004750 0.000000211 -0.000005602 -0.000002623 -0.000001861 -0.000024344 -0.000005453 -0.000004120 0.000003645 0.000006480 -0.000006820 0.000002718 0.000000889 0.000012833 0.000003100 -0.000013343 0.000005231 -0.000014038 -0.000002042 0.000000936 0.000001582 -0.000000608 -0.000003000 0.000005103 -0.000001345 -0.000002814 -0.000001129 -0.000001234 0.000001050 0.000008828 0.000003085 -0.000005105 -0.000000920 0.000000716 -0.000001278 -0.000003200 0.000005574 0.000000647 0.000003660 -0.000001823 0.000000525 0.000002575 0.000004998 -0.000001416 0.000001740 -0.000001713 -0.000001544 0.000002766 0.000001479 -0.000002279 0.000002400 0.000000859 -0.000000587 -0.000000780 0.000004711 -0.000000982 0.000001330 0.000000875 -0.000006550 0.000012117 -0.000003825 -0.000002169 -0.000002030 0.000000994 0.000000813 0.000000361 -0.000000491 0.000001861 -0.000000483 0.000000324 0.000001204 -0.000001146 0.000000383 0.000003035 -0.000000103 0.000000753 0.000003818 -0.000001321 0.000002312 -0.000001763 -0.000000507 0.000002236 -0.000000446 0.000000498 -0.000001608 0.000000795 -0.000002001 -0.000000786 -0.000001000 0.000000690 -0.000001724 -0.000002024 0.000002780 -0.000000560 -0.000001313 -0.000000921 -0.000002318 0.000000115 -0.000000231 0.000000134 -0.000001234 -0.000000690 -0.000002205 -0.000002623 -0.000001140 -0.000003649 344.30189999999976 AuxInfo=1/0/N:20,21,11,12,25,26,7,23,24,18,16,8,6,22,14,17,9,19,10,15,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:52SO1ONNCCCC3C3CCC3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s5;s9;s4;s4;s1s10;s13;s2s10;s9;s15;s14s16;s1s17;s11;s12;s3s14;s17;s19;s23;s24s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s5;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000003635 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.30189999999976 0 1 AuxInfo=1/0/N:20,21,11,12,25,26,7,23,24,18,16,8,6,22,14,17,9,19,10,15,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:52SO1ONNCCCC3C3CCC3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s5;s9;s4;s4;s1s10;s13;s2s10;s9;s15;s14s16;s1s17;s11;s12;s3s14;s17;s19;s23;s24s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s5;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18560.inp" -scrdir="/scratch/" chk=000003635-Freq.chk nprocshared=8 mem=21GB #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 000003635 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000302 0.000051 0.093178 0.023972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.093068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2453.1081496300 320 740 320 99 99 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 C21H26N2O2S 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 0 344.30189999999976 AuxInfo=1/0/N:20,21,11,12,25,26,7,23,24,18,16,8,6,22,14,17,9,19,10,15,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:52SO1ONNCCCC3C3CCC3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s5;s9;s4;s4;s1s10;s13;s2s10;s9;s15;s14s16;s1s17;s11;s12;s3s14;s17;s19;s23;s24s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s5;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721192 0.1069194 0.0849868 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= 22578 NPrTT= 113198 LenC2= 18646 LenP2D= 56032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.08D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 302 303 303 303 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1471.79888395218 -1471.07291644557 0.725967506606 -1471.74267824304 -0.669761797470 -1472.29448800051 -0.551809757472 -1472.31738468392 -0.022896683406 -1472.33891955827 -0.021534874350 -1472.34147990055 -0.002560342281 -1472.34173334053 -0.000253439982 -1472.34177115799 -0.000037817458 -1472.34177668936 -0.000005531374 -1472.34175536250 0.000021326859 -1472.34174881736 0.000006545141 -1472.34175648249 -0.000007665129 -1472.34175650173 -0.000000019240 -1472.34175661733 -0.000000115598 -1472.34175663518 -0.000000017847 -1472.34175663570 -0.000000000521 -1472.34175663578 -0.000000000085 -1472.34175663576 0.000000000019 -1472.34175664 19 1.465807978891e+03 -8.353222755938e+03 2.961964870781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819266. IVT= 330866 IEndB= 330866 NGot= 2818572288 MDV= 1499290943 LenX= 1499290943 LenY= 1499188102 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335503754. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.00D+03 1.95D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 3.35D+02 2.74D+00. 156 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.25D+00 1.06D-01. 156 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 9.18D-04 1.80D-03. 97 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.80D-07 2.25D-05. 11 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.12D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.04D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.049 31.512 333.401 -42.312 9.025 170.444 690.594 31.829 673.103 -128.204 44.151 297.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5729.500S 2017-04-12T10:39:20.000+02:00 -88.11263 -18.75542 -18.74041 -14.00364 -13.98111 -9.98266 -9.95642 -9.95273 -9.95234 -9.94845 -9.92505 -9.92496 -9.92421 -9.91988 -9.91919 -9.91573 -9.91384 -9.91236 -9.91180 -9.91180 -9.90985 -9.90923 -9.89786 -9.89741 -9.88085 -9.87304 -7.71441 -5.73716 -5.73173 -5.72470 -0.93312 -0.91860 -0.85541 -0.82870 -0.80557 -0.78141 -0.73660 -0.71644 -0.70081 -0.68601 -0.68426 -0.68066 -0.65262 -0.64920 -0.61261 -0.59705 -0.58714 -0.57257 -0.55421 -0.54400 -0.54147 -0.51795 -0.50170 -0.49063 -0.48053 -0.46340 -0.45286 -0.44082 -0.43121 -0.42200 -0.42069 -0.41578 -0.41491 -0.40354 -0.40102 -0.38874 -0.38727 -0.38095 -0.37885 -0.37633 -0.37300 -0.36342 -0.34811 -0.34660 -0.34357 -0.33718 -0.33574 -0.32644 -0.32229 -0.32046 -0.31938 -0.31475 -0.30543 -0.30400 -0.30292 -0.30078 -0.29417 -0.28587 -0.28326 -0.27784 -0.27469 -0.25611 -0.23673 -0.23257 -0.21639 -0.20316 -0.19788 -0.17021 -0.15631 -0.09446 -0.05217 -0.04110 -0.02695 0.00658 0.01509 0.02917 0.05685 0.08015 0.08312 0.09119 0.09401 0.09644 0.10092 0.10601 0.10830 0.11564 0.11769 0.12180 0.12384 0.12732 0.13061 0.13305 0.13738 0.14325 0.14656 0.14896 0.15483 0.15767 0.15979 0.16754 0.17207 0.17294 0.17496 0.17810 0.18487 0.19055 0.19354 0.19512 0.19560 0.20054 0.20434 0.20538 0.21306 0.21714 0.21984 0.22652 0.23512 0.23798 0.24153 0.24286 0.25109 0.25758 0.26442 0.26770 0.27424 0.27967 0.28273 0.28852 0.29128 0.29786 0.30077 0.30590 0.31137 0.31183 0.31888 0.32897 0.33133 0.33548 0.34038 0.34136 0.34646 0.35068 0.35302 0.35683 0.36189 0.36476 0.37182 0.37721 0.37901 0.38443 0.38658 0.39065 0.39546 0.39839 0.40197 0.40942 0.41195 0.41447 0.42076 0.42291 0.42909 0.43505 0.44321 0.45103 0.45807 0.46570 0.46916 0.47671 0.48537 0.49400 0.49932 0.50127 0.50561 0.50827 0.51867 0.52462 0.52746 0.54362 0.55062 0.55804 0.57364 0.58356 0.58904 0.60248 0.61207 0.62986 0.63888 0.64766 0.65610 0.66285 0.66982 0.68189 0.68711 0.70216 0.72543 0.74063 0.76785 0.78081 0.79502 0.80543 0.81490 0.82934 0.83891 0.85237 0.86153 0.86887 0.89004 0.89787 0.89996 0.92225 0.92449 0.93388 0.93725 0.94691 0.94758 0.96561 0.97765 0.98327 0.98892 0.99813 1.00375 1.01945 1.02368 1.04030 1.06054 1.06317 1.06686 1.07056 1.07725 1.09122 1.09719 1.11082 1.11461 1.12824 1.13908 1.14314 1.14709 1.15570 1.16821 1.19173 1.19671 1.21264 1.21652 1.22873 1.23480 1.25621 1.26782 1.28970 1.31011 1.31605 1.34617 1.37244 1.40179 1.40697 1.46353 1.51142 1.53262 1.56458 1.63763 1.75601 5.12614 5.17994 5.35222 7.58021 22.26426 22.44031 22.50092 22.52742 22.54215 22.56133 22.56415 22.56939 22.58430 22.61302 22.63198 22.64589 22.64952 22.65754 22.67132 22.67740 22.70218 22.71143 22.74813 22.77901 22.80695 31.54959 31.57330 41.47552 41.58261 191.86281 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 S O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.214561 -0.359023 -0.448480 -0.113319 -0.413294 -0.367988 -0.459385 -0.357794 0.310027 0.253531 -0.317174 -0.317248 -0.483498 0.545512 0.098214 -0.400347 0.398995 -0.447853 -0.309677 -0.675125 -0.672683 -0.541612 -0.344029 -0.309611 -0.247544 -0.224481 0.200307 0.225193 0.200840 0.213984 0.214754 0.241574 0.187368 0.202768 0.186477 0.199267 0.374748 0.254661 0.230830 0.222020 0.210263 0.206559 0.220912 0.227049 0.203461 0.211482 0.209247 0.287702 0.244894 0.233946 0.233654 0.345363 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 S O O N N C C C C C C C C C C C C C C C C C C C C C 0.214561 -0.359023 -0.103117 -0.113319 -0.038546 0.057512 -0.044561 0.098535 0.310027 0.253531 0.072962 0.068496 -0.483498 0.545512 0.098214 -0.145687 0.398995 -0.217023 -0.309677 -0.036282 -0.021261 -0.120883 -0.056327 -0.064717 -0.013598 0.009173 0.00000 3.65708646e-01 2.32366277e-02 8.77774720e-01 3.69048807e+02 3.15115169e+01 3.33400880e+02 -4.23119217e+01 9.02497469e+00 1.70444242e+02 -13.5353 -7.6002 -1.1325 -0.0015 -0.0014 0.0007 5.3799 11.5474 21.5833 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 -9.9309 10.3683 21.4822 42.7895 49.1727 53.5505 64.8635 70.0356 83.9136 90.4343 123.9866 134.3414 156.1866 172.5076 180.3687 191.7905 209.7752 211.3015 213.5301 230.6452 270.5078 288.6770 292.0690 294.2455 303.8061 333.3525 355.9451 372.4327 394.7700 421.8327 425.3062 432.0816 439.7012 457.2235 460.6148 487.7741 491.2197 509.0185 523.5119 553.5907 599.9498 614.9764 651.0322 683.4246 699.1793 716.7736 733.4196 746.0818 760.2218 786.4733 796.0295 796.3995 807.9768 820.6997 840.1076 846.4934 868.7056 880.9041 882.4694 910.6343 922.3081 945.6207 955.8077 962.8288 971.5185 996.3559 1005.1572 1009.4145 1030.9308 1039.3340 1059.6951 1073.0931 1076.0089 1080.9713 1083.7616 1106.2520 1114.1299 1123.4417 1143.1114 1161.0540 1171.4203 1173.5272 1178.2924 1199.2537 1220.1743 1226.1942 1246.2255 1254.0025 1261.2672 1278.6118 1284.4602 1288.1148 1295.8473 1323.4185 1346.9632 1349.6730 1360.1725 1362.5779 1367.8444 1373.5192 1378.7713 1387.3202 1390.8713 1391.0926 1398.1534 1410.8229 1424.8464 1456.6756 1458.9640 1462.0344 1463.8604 1469.6348 1471.5795 1475.9343 1478.9727 1483.0725 1487.5551 1491.1526 1497.1245 1537.7136 1570.7379 1588.1821 1602.2006 1617.9929 2849.0909 2856.1244 2874.2507 2939.2212 2943.3116 2982.3954 2982.7337 2982.9590 3000.5046 3000.6422 3023.6534 3031.4952 3034.6829 3053.3900 3075.1801 3076.3973 3088.5759 3089.1144 3125.3194 3130.6355 3143.4933 3159.1953 3160.3435 3172.7026 3178.3032 3553.6470 3.9709 4.5257 3.6134 6.6407 4.6497 4.2651 3.1455 3.7404 1.9646 2.8926 3.6265 3.7600 1.4414 5.1465 1.8178 3.5052 3.7887 3.0202 1.5754 1.6935 3.7364 2.3541 2.1424 3.4233 4.0906 2.7917 3.8283 4.1576 4.4602 3.7375 3.9901 5.0447 3.3385 4.2873 2.5896 4.6604 5.3616 4.7586 3.2202 5.8963 4.4808 4.4608 5.8456 4.5953 2.4579 7.4631 4.6486 3.6192 1.7574 1.2603 1.2108 1.7322 1.8457 1.8508 1.3175 3.6704 3.4174 1.4245 2.7259 2.1075 5.7767 2.1260 1.6643 1.7875 1.3681 1.9680 1.3396 2.6272 2.9975 2.1932 3.3945 2.0337 1.9036 2.5404 2.0087 2.6488 2.0733 1.9763 1.8404 1.2579 1.1934 1.6528 1.5834 2.0077 1.2878 1.1762 1.5492 1.4225 1.7556 1.5486 1.2834 1.2513 1.2604 2.8137 2.0364 1.5850 1.3505 1.9615 1.3206 3.7972 1.4683 1.2372 2.6581 1.4272 1.7538 4.0801 2.4211 1.1187 2.3045 1.0584 1.0561 1.1184 1.0796 1.1560 1.0610 1.0742 1.0669 1.0929 4.1384 3.2484 5.8009 2.6640 6.2394 7.3437 1.0722 1.0718 1.0714 1.0582 1.0594 1.0412 1.0526 1.0475 1.0924 1.1037 1.0868 1.0873 1.0939 1.0944 1.0986 1.0981 1.1004 1.1003 1.0898 1.0861 1.0904 1.0942 1.0833 1.0988 1.0932 1.0667 0.0002 0.0003 0.0010 0.0072 0.0066 0.0072 0.0078 0.0108 0.0082 0.0139 0.0328 0.0400 0.0207 0.0902 0.0348 0.0760 0.0982 0.0794 0.0423 0.0531 0.1611 0.1156 0.1077 0.1746 0.2225 0.1828 0.2858 0.3398 0.4095 0.3918 0.4252 0.5549 0.3803 0.5281 0.3237 0.6533 0.7622 0.7264 0.5200 1.0646 0.9503 0.9940 1.4598 1.2646 0.7079 2.2591 1.4733 1.1869 0.5984 0.4593 0.4520 0.6473 0.7099 0.7345 0.5478 1.5495 1.5195 0.6513 1.2507 1.0297 2.8952 1.1201 0.8958 0.9763 0.7608 1.1511 0.7974 1.5772 1.8770 1.3958 2.2459 1.3798 1.2985 1.7489 1.3901 1.9099 1.5163 1.4696 1.4169 0.9991 0.9648 1.3411 1.2953 1.7013 1.1296 1.0419 1.4176 1.3179 1.6455 1.4917 1.2476 1.2233 1.2470 2.9035 2.1768 1.7011 1.4721 2.1457 1.4557 4.2207 1.6445 1.4030 3.0296 1.6272 2.0199 4.7849 2.8960 1.3986 2.8901 1.3330 1.3334 1.4233 1.3774 1.4837 1.3674 1.3921 1.3910 1.4317 5.4651 4.5255 8.4325 3.9590 9.4369 11.3270 5.1279 5.1515 5.2152 5.3864 5.4074 5.4565 5.5174 5.4914 5.7945 5.8550 5.8540 5.8875 5.9355 6.0113 6.1210 6.1230 6.1849 6.1865 6.2717 6.2716 6.3485 6.4345 6.3751 6.5168 6.5066 7.9365 0.1148 0.2487 0.2454 2.8999 0.2844 0.8383 0.3197 0.4678 0.2367 0.8817 0.4838 1.7413 162.0665 0.6604 1.5540 7.4244 0.6128 0.5787 0.2440 3.7755 0.9963 4.1148 2.9681 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