Gaussian 09 GINC-KIMIK2024 CBGUSER 000133372 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:18,16,14,12,10,13,15,8,11,17,7,9,19,5,6,20,4,21,1,2,3/CRV:13.3,16.3,18.3,21.1/rA:55OOO1CCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s2s3s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18438.inp" -scrdir="/scratch/" chk=000133372.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133372 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 4 45 21 55 21 5 6 22 7 23 24 9 25 26 8 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 46 47 19 48 49 50 51 52 20 53 21 54 1.4289 0.9724 1.3532 0.981 1.2194 1.5353 1.5354 1.0967 1.5311 1.0963 1.0984 1.5333 1.0943 1.0976 1.5338 1.0968 1.0951 1.5322 1.0973 1.0973 1.5324 1.0966 1.0944 1.5276 1.0973 1.0973 1.5321 1.097 1.0973 1.5306 1.0966 1.0966 1.5317 1.0979 1.0957 1.5283 1.0967 1.0968 1.5304 1.0975 1.0963 1.5201 1.0963 1.0962 1.5018 1.0967 1.0963 1.0947 1.0946 1.0948 1.3392 1.0875 1.4749 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 21 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 9 9 25 5 5 5 8 8 27 7 7 7 10 10 29 6 6 6 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 46 15 15 15 19 19 48 16 16 16 50 50 51 17 17 20 19 19 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 45 55 5 6 22 6 22 22 7 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 20 53 53 21 54 54 3 20 20 107.6186 112.0221 108.6823 108.2752 106.7511 115.4938 109.1621 108.1326 113.4645 110.6404 108.2458 110.4784 108.8744 104.7256 114.029 108.5035 108.6251 110.4128 108.0799 106.9425 112.815 109.3373 109.9819 108.9839 108.5475 107.0017 114.9705 108.8211 108.8147 108.6432 108.7518 106.5111 113.2776 109.4355 110.4429 108.2917 108.6765 106.4689 114.3818 108.8129 108.5238 109.1651 109.1321 106.5348 115.7446 108.5078 108.668 108.842 108.3415 106.3393 111.2037 109.5853 109.3769 109.5439 109.8692 107.1736 115.7763 107.6079 109.8649 107.9658 109.603 105.4898 111.3286 109.6742 109.4789 109.6489 109.4824 107.1329 113.4337 109.0101 109.205 109.7311 108.659 106.5725 111.4548 109.8781 109.8549 109.075 109.2434 107.2347 111.0139 109.6143 109.6155 110.7202 108.7762 107.0079 111.0003 110.265 110.9994 108.0842 108.3037 108.082 123.5523 116.1397 120.2977 119.6634 121.5729 118.7636 124.8837 108.7085 126.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 55 55 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 46 46 46 47 47 47 15 15 48 48 49 49 17 17 53 53 19 19 54 54 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 21 21 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 9 8 8 8 8 8 8 8 8 8 10 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 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 5 6 22 3 20 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 11 31 32 11 31 32 11 31 32 10 29 30 10 29 30 10 29 30 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 50 51 52 50 51 52 50 51 52 20 53 20 53 20 53 21 54 21 54 2 3 2 3 -58.1133 175.7187 59.5082 0.2434 -179.8474 176.0985 -59.0773 55.1392 -62.0331 62.7912 177.0077 60.0205 -175.1552 -60.9387 64.666 -171.8367 -55.9196 -57.4204 66.0769 -178.006 179.9771 -56.5256 59.3915 -175.4095 -53.9673 63.2478 59.679 -178.8789 -61.6637 -54.8046 66.6376 -176.1473 179.87 -59.1919 57.7031 57.4124 178.3505 -64.7545 -59.2403 61.6978 178.5928 179.0401 56.9481 -58.7312 57.3979 -64.6941 179.6266 -58.8069 179.1011 63.4217 -179.5479 58.0954 -57.4504 -57.3599 -179.7165 64.7376 58.1895 -64.1671 -179.713 -58.7964 178.552 63.3228 179.6218 56.9702 -58.259 64.3498 -58.3018 -173.531 177.1098 55.8523 -61.3642 -60.7256 178.0169 60.8004 55.3452 -65.9124 176.8712 -62.8084 176.3525 61.985 59.6663 -61.1728 -175.5403 174.8989 54.0598 -60.3077 178.3676 -60.1011 57.1772 -60.3506 61.1807 178.459 57.1293 178.6607 -64.0611 178.0557 -59.362 56.7082 -61.2983 61.2841 177.3542 53.1274 175.7098 -68.2201 -178.6838 -57.6544 60.0903 59.7701 -179.2005 -61.4558 -57.4954 63.5339 -178.7214 -176.5206 -53.8878 63.2839 61.2967 -176.0704 -58.8987 -54.8675 67.7653 -175.063 -60.2295 -179.9765 60.2798 178.2733 58.5264 -61.2173 61.3521 -58.3949 -178.1386 122.2048 -58.9594 0.2141 179.05 -117.1025 61.7333 179.3442 -0.7186 0.5546 -179.5082 -179.9122 -0.0047 0.1489 -179.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 93208 LenC2= 15856 LenP2D= 47452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.08D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00258 0.00298 0.00326 0.00330 0.00341 0.00358 0.00367 0.00384 0.00391 0.00399 0.00470 0.00555 0.00685 0.00961 0.01055 0.01118 0.01675 0.02081 0.02304 0.02874 0.03310 0.03386 0.03421 0.03437 0.03450 0.03462 0.03486 0.03498 0.03550 0.03563 0.03633 0.04092 0.04174 0.04729 0.04747 0.04760 0.04783 0.04791 0.04795 0.04800 0.04812 0.04827 0.04843 0.04870 0.04950 0.05285 0.05335 0.05511 0.05550 0.05641 0.07638 0.08246 0.08320 0.08385 0.08392 0.08429 0.08462 0.08477 0.08518 0.08547 0.08554 0.08610 0.08782 0.09000 0.09190 0.12165 0.12207 0.12220 0.12247 0.12289 0.12323 0.12333 0.12359 0.12381 0.12395 0.12732 0.12833 0.13083 0.14583 0.15974 0.15988 0.16013 0.16032 0.16116 0.16217 0.17155 0.20801 0.21035 0.21355 0.21724 0.21904 0.21910 0.21912 0.21948 0.21952 0.21979 0.22060 0.22326 0.22773 0.23232 0.23998 0.24661 0.25543 0.28710 0.28968 0.29103 0.29136 0.29218 0.29237 0.29291 0.29379 0.29424 0.29584 0.29681 0.30087 0.30325 0.30584 0.31821 0.32728 0.33739 0.33895 0.33928 0.33962 0.33975 0.33981 0.33983 0.33988 0.33998 0.34006 0.34015 0.34021 0.34044 0.34047 0.34058 0.34063 0.34076 0.34085 0.34094 0.34103 0.34127 0.34166 0.34211 0.34244 0.34258 0.34266 0.34311 0.34329 0.34541 0.34666 0.35088 0.35457 0.38213 0.48503 0.51340 0.52882 0.56973 0.76850 0.88600 RFO step: Lambda=-1.27623510D-07. 1 2 3 0.00174526 0.00000173 0.00000000 0.00000108 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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2.09251 2.57675 2.08164 2.79069 2.06938 1.89711 1.89688 1.93103 1.84282 1.90236 2.00995 1.88802 1.88710 1.98776 1.90428 1.89306 1.92044 1.89808 1.85538 2.00135 1.88610 1.87585 1.93213 1.90258 1.85991 1.97966 1.91356 1.90996 1.90763 1.89477 1.85396 1.96975 1.91248 1.90556 1.91130 1.90653 1.85465 1.97806 1.88716 1.92154 1.90947 1.90950 1.85384 1.98348 1.90437 1.90885 1.89935 1.90884 1.85450 2.01114 1.89906 1.89888 1.89589 1.89667 1.85609 1.97249 1.91106 1.90383 1.91153 1.90629 1.85493 1.98572 1.89825 1.91889 1.89892 1.90676 1.85030 1.97873 1.90814 1.90767 1.90592 1.90363 1.85571 1.96262 1.91042 1.92452 1.91113 1.89381 1.85835 1.96978 1.90364 1.90997 1.91260 1.91116 1.85302 1.95309 1.91288 1.88724 1.93069 1.90804 1.86950 1.93725 1.94949 1.93601 1.88197 1.87233 1.88381 2.18766 2.04430 2.05088 2.11279 2.13201 2.03839 2.11949 1.93370 2.22999 -0.92294 -3.10848 1.15103 -0.00237 -3.14134 -3.13592 -0.98282 1.03129 -1.04827 1.10484 3.11894 1.06463 -3.06545 -1.05135 1.12702 -2.99217 -0.99111 -1.00870 1.15530 -3.12682 -3.12210 -0.95810 1.04296 -3.10897 -0.97123 1.05569 1.02992 -3.11553 -1.08860 -0.99578 1.14195 -3.11431 -3.12086 -1.00094 1.01734 1.02300 -3.14026 -1.12199 -1.01744 1.10249 3.12076 -3.10196 1.04643 -0.97821 1.04021 -1.09460 -3.11923 -0.97494 -3.10974 1.14880 3.08527 0.96232 -1.05944 -1.06246 3.09778 1.07602 0.96207 -1.16087 3.10055 -1.11651 3.03317 1.01788 3.05932 0.92581 -1.08948 1.03511 -1.09839 -3.11369 3.13758 1.00163 -1.02157 -1.01987 3.12737 1.10416 0.99910 -1.13686 3.12313 -1.07077 3.09296 1.07413 1.06444 -1.05502 -3.07385 3.07685 0.95739 -1.06145 3.08246 -1.06982 0.95484 -1.06503 1.06587 3.09054 0.95982 3.09071 -1.16780 -3.11914 -0.99087 1.04792 -1.00006 1.12820 -3.11618 1.01253 3.14079 -1.10360 -3.13841 -1.00827 1.01194 1.01265 -3.14040 -1.12019 -1.00853 1.12161 -3.14137 3.11396 -1.02075 1.01155 0.98609 3.13457 -1.11631 -1.03564 1.11284 -3.13805 -1.06556 3.11669 1.01425 3.09254 0.99160 -1.11084 1.06661 -1.03433 -3.13677 2.03487 -1.07774 -0.10349 3.06708 -2.15807 1.01251 -3.11555 0.02724 -0.00304 3.13975 3.12792 -0.01084 -0.01481 3.12962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000017 0.009461 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779413e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 4 45 21 55 21 5 6 22 7 23 24 9 25 26 8 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 46 47 19 48 49 50 51 52 20 53 21 54 1.4829 0.9909 1.4113 0.9955 1.2562 1.547 1.5413 1.115 1.5459 1.107 1.1121 1.5457 1.1073 1.1079 1.5453 1.1106 1.1092 1.5455 1.1101 1.1101 1.5498 1.1058 1.1076 1.5453 1.1109 1.1103 1.5512 1.1096 1.1094 1.5457 1.1105 1.1103 1.546 1.1097 1.1089 1.5457 1.1105 1.1096 1.5566 1.1093 1.1069 1.5443 1.1096 1.1094 1.5053 1.1068 1.1105 1.1064 1.1057 1.1073 1.3636 1.1015 1.4768 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 21 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 9 9 25 5 5 5 8 8 27 7 7 7 10 10 29 6 6 6 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 46 15 15 15 19 19 48 16 16 16 50 50 51 17 17 20 19 19 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 45 55 5 6 22 6 22 22 7 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 20 53 53 21 54 54 3 20 20 108.7056 108.6892 110.6496 105.5996 108.9958 115.1486 108.1715 108.1183 113.8804 109.1204 108.4642 110.0349 108.7511 106.3016 114.6724 108.063 107.4822 110.7045 109.006 106.5618 113.4345 109.6361 109.4318 109.2973 108.558 106.2255 112.8607 109.5734 109.1843 109.5087 109.2346 106.2632 113.3389 108.1298 110.0952 109.4085 109.3977 106.2153 113.6486 109.1131 109.3645 108.8252 109.3669 106.2569 115.2126 108.8126 108.8084 108.6277 108.6737 106.3459 113.0186 109.4908 109.0836 109.5206 109.2238 106.2788 113.7645 108.7638 109.9421 108.8086 109.2507 106.014 113.3747 109.329 109.301 109.197 109.0743 106.3226 112.4641 109.4577 110.2582 109.5011 108.502 106.4749 112.8649 109.072 109.4237 109.5849 109.5021 106.1717 111.9011 109.6062 108.1349 110.6155 109.3231 107.1106 110.9941 111.6979 110.9307 107.8287 107.2769 107.9297 125.3447 117.1255 117.5103 121.0569 122.1552 116.7878 121.438 110.7923 127.7695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 45 45 45 55 55 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 46 46 46 47 47 47 15 15 48 48 49 49 17 17 53 53 19 19 54 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 4 4 4 21 21 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 9 8 8 8 8 8 8 8 8 8 10 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 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 5 6 22 3 20 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 11 31 32 11 31 32 11 31 32 10 29 30 10 29 30 10 29 30 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 50 51 52 50 51 52 50 51 52 20 53 20 53 20 53 21 54 21 54 2 3 2 -52.8774 -178.0985 65.9519 -0.1438 -179.9849 -179.6696 -56.3005 59.1013 -60.0397 63.3294 178.7312 61.0027 -175.6282 -60.2264 64.5822 -171.4276 -56.7783 -57.7994 66.1908 -179.1599 -178.8707 -54.8806 59.7688 -178.109 -55.6245 60.5089 59.0205 -178.495 -62.3616 -57.0397 65.4449 -178.4218 -178.7879 -57.3149 58.3224 58.638 -179.889 -64.2517 -58.2653 63.2077 178.8449 -177.7605 59.926 -56.0767 59.5675 -62.746 -178.7487 -55.89 -178.2035 65.7939 176.8155 55.1766 -60.662 -60.8347 177.5264 61.6878 55.1601 -66.4788 177.6826 -63.9438 173.8222 58.347 175.3032 53.0692 -62.406 59.3303 -62.9037 -178.3789 179.7751 57.3976 -58.5209 -58.4258 179.1966 63.2781 57.254 -65.1235 178.958 -61.2721 177.2858 61.6149 61.061 -60.381 -176.052 176.3649 54.9228 -60.7481 176.6633 -61.2489 54.7537 -60.9758 61.1119 177.1145 55.0382 177.126 -66.8714 -178.6783 -56.7273 60.0803 -57.2612 64.6897 -178.5027 58.0567 180.0077 -63.1847 -179.8177 -57.7642 57.9824 58.021 -179.9254 -64.1788 -57.7817 64.2718 -179.9816 178.3962 -58.508 57.9356 56.4699 179.5657 -63.9907 -59.3636 63.7322 -179.8242 -61.0039 178.6219 58.1628 177.2314 56.8573 -63.6018 61.1519 -59.2222 -179.6813 116.6524 -61.6976 -5.8702 175.7798 -123.5817 58.0684 -178.5194 1.5494 -0.1752 179.8936 179.2189 -0.6096 -0.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:18,16,14,12,10,13,15,8,11,17,7,9,19,5,6,20,4,21,1,2,3/CRV:13.3,16.3,18.3,21.1/rA:55OOO1CCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s2s3s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2863212 0.1385435 0.0973072 -9.92053 -9.90923 -9.90244 -9.89287 -9.88573 -9.88567 -9.88477 -9.88203 -9.88132 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-0.37070 -0.23168 -0.17077 0.15882 -0.00412 -0.21959 -0.26293 -0.05540 -0.13770 0.18605 0.14809 -0.17400 -0.10077 0.08056 -0.01032 -0.06901 0.01926 0.15337 -0.00420 0.12569 -0.05943 0.08515 -0.18562 -0.04320 0.15856 0.15110 -0.01345 0.06313 -0.12056 -0.10295 0.17723 -0.07453 0.03524 -0.10403 -0.02326 -0.03984 0.33995 0.18838 0.29758 0.10354 0.00012 -0.12543 0.12292 -0.35769 0.00463 0.00509 0.00126 -0.14634 -0.35718 -0.03309 0.15880 -0.11932 0.06644 0.02953 -0.07188 0.31571 -0.39487 -0.06815 -0.04355 0.01743 0.09280 0.08706 -0.06226 -0.00617 -0.05665 -0.03593 -0.10503 0.09341 -0.19606 -0.01124 0.08507 0.17705 -0.13681 0.12265 -0.12169 0.12131 -0.16433 -0.01746 -0.02563 0.00740 -0.98352 -0.33895 -0.25602 0.07422 -0.22521 -0.45430 0.85836 0.36961 -0.52966 -0.57117 -0.90416 -0.45350 -0.54065 0.07160 -0.38590 0.78373 -0.32786 0.30849 0.19044 -0.16784 -0.02002 -0.21316 0.05598 -0.24861 -0.23021 0.01329 -0.05178 0.15245 -0.04864 -0.17013 0.15672 0.05262 -0.32014 0.00983 0.00848 -0.27074 0.08325 -0.08457 0.06858 0.07969 -0.00934 -0.22422 0.15728 0.15975 -0.11985 0.01336 0.18726 0.00347 -0.35155 0.10260 -0.00881 0.13134 0.07199 -0.34812 -0.06901 -0.02915 0.06213 -0.09145 0.20690 0.45103 0.01760 0.00482 0.03502 0.04442 0.01910 0.01587 0.00717 -0.02095 -0.00760 0.01483 -0.00871 0.00072 -0.00022 -0.00539 -0.00193 0.00589 -0.00206 -0.01561 0.04603 -0.00208 0.00018 -0.00331 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0918 -1.2635 -1.7030 2.1226 -140.7009 -126.8484 -135.6249 -7.9837 -0.8779 -2.2286 -6.3095 7.5430 -1.2335 -7.9837 -0.8779 -2.2286 118.1262 -28.1489 -1.3658 -50.7133 35.3827 -17.6134 -18.1104 -0.3084 -17.5532 -20.3803 -9913.6760 -4290.7950 -462.7614 48.6808 46.9411 192.6036 -16.9889 -1.8763 9.0854 -2301.8775 -1729.6721 -865.3050 -22.5021 -53.2971 -1.2411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:18,16,14,12,10,13,15,8,11,17,7,9,19,5,6,20,4,21,1,2,3/CRV:13.3,16.3,18.3,21.1/rA:55OOO1CCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s2s3s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952096 0.1352401 0.0967545 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= 268 268 268 268 268 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 18915 NPrTT= 93208 LenC2= 15858 LenP2D= 47400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.13D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -930.093454143147 -930.206034381546 -0.112580238399 -930.585898086723 -0.379863705177 -929.255930084017 1.329968002705 -930.570147622959 -1.314217538942 -930.722810358270 -0.152662735310 -930.722947129115 -0.000136770846 -930.723483288563 -0.000536159448 -930.723526657156 -0.000043368593 -930.723646175641 -0.000119518485 -930.723645089266 0.000001086375 -930.723646564367 -0.000001475101 -930.723646535884 0.000000028483 -930.723646578528 -0.000000042643 -930.723646580086 -0.000000001559 -930.723646580176 -0.000000000089 -930.723646580176 0.000000000000 -930.723646580 17 9.271292301840e+02 -5.581380260909e+03 2.016809126396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61083734e-02 -4.97103416e-01 -6.70026941e-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 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030544898 0.003740738 0.014099177 0.024019031 -0.015447866 -0.025975928 0.016063274 0.017337181 0.050201977 0.012627616 0.008882788 -0.004254579 0.004557766 0.004349234 -0.004885779 -0.001427139 -0.004133939 0.006639489 0.004613043 -0.002497859 0.003425971 0.000913276 -0.000502002 0.001165254 0.000122676 0.001503108 0.000296187 -0.007756624 -0.000502428 -0.000614082 0.000269491 -0.000360797 0.000649336 -0.003859282 0.003736569 -0.006303191 -0.001135869 0.006596059 -0.001616987 -0.000791347 -0.005220106 0.010120730 -0.006316320 -0.005649744 0.002885083 0.000542480 0.002954757 -0.004608355 0.004846411 -0.001368473 0.001140568 0.006739301 -0.001599742 0.001778391 -0.022225392 0.007966891 -0.002911349 0.010585926 -0.002974570 0.000549098 -0.036983849 -0.005724018 -0.030228811 0.007446868 -0.000881957 -0.012996891 -0.002564838 0.004747997 0.005385835 0.001145109 -0.009317892 -0.001317804 0.005596751 0.002347992 -0.004408581 -0.005150281 -0.001305928 -0.004793307 0.000266953 -0.001476563 -0.008799279 -0.001083184 0.008758081 -0.001117166 0.000017367 -0.008636666 0.001268186 -0.000728091 0.001533526 0.008368481 -0.003389707 -0.004892209 0.002582676 0.007250220 -0.002262482 0.004157881 0.000432431 0.008473550 -0.001150310 0.001069618 -0.001721136 -0.008354404 -0.001229800 0.003610986 0.007298262 -0.006985628 0.001170970 -0.003403802 0.000428261 -0.008188364 0.001389844 0.000654344 0.002021947 0.007757618 -0.002701674 0.007779461 -0.001836144 0.001189421 -0.003254920 -0.007798958 0.000193124 -0.002178680 -0.007545355 -0.000454533 0.008099158 -0.001702664 0.000204483 0.002407631 0.007305816 0.003621938 -0.006560066 0.001623452 -0.000688307 -0.016027111 0.003086238 -0.001802061 0.001528832 0.007690286 -0.000862237 -0.007768913 0.001757281 0.000933251 -0.002044437 -0.006104575 -0.004399089 0.008251618 -0.000472641 0.001209783 -0.001661935 -0.007077875 0.008087374 -0.000571988 0.001742309 0.000666914 0.007454006 -0.001256608 0.003690550 0.001761643 0.008181563 0.001961531 -0.002607048 -0.006100432 0.011113570 0.000325119 0.005088867 0.050201977 0.008646524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.739676233293 -930.739742061052 -0.000065827759 -930.739903808417 -0.000161747365 -930.739896928367 0.000006880050 -930.739904775958 -0.000007847591 -930.739905039447 -0.000000263489 -930.739905058130 -0.000000018683 -930.739905070700 -0.000000012570 -930.739905071372 -0.000000000672 -930.739905071357 0.000000000015 -930.739905071 10 9.257870267649e+02 -5.558259486369e+03 2.006081079171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807707 -18.760664 -18.750302 -10.034580 -9.945077 -9.932290 -9.921177 -9.912061 -9.901798 -9.894111 -9.893432 -9.892432 -9.889343 -9.888354 -9.886459 -9.884965 -9.884373 -9.882202 -9.881881 -9.878335 -9.877975 -1.009729 -0.929577 -0.916243 -0.752597 -0.734339 -0.724895 -0.712945 -0.697104 -0.679768 -0.658899 -0.634525 -0.613490 -0.588788 -0.573479 -0.550833 -0.536641 -0.516182 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13237 0.85945 0.94428 0.92877 1.13772 1.03744 1.25586 0.43155 0.26264 0.47025 1.13238 0.85935 0.95359 0.89954 1.00579 1.23034 1.20196 0.23088 0.48505 0.43826 1.13254 0.85917 0.97706 0.85015 1.27921 1.05333 1.04173 0.45167 0.36064 0.24678 1.17450 0.81402 0.73999 0.58556 0.77018 0.88382 0.86618 0.03392 0.13068 0.06717 1.17430 0.81417 0.72324 0.63678 0.86065 0.90147 0.89794 0.07206 0.17736 0.18983 1.17428 0.81419 0.72527 0.62615 0.92337 0.85710 0.88581 0.19747 0.04414 0.15984 1.17430 0.81420 0.72255 0.62549 0.85816 0.90623 0.88987 0.04851 0.18987 0.16207 1.17431 0.81420 0.72292 0.62297 0.85790 0.90390 0.89011 0.04305 0.19317 0.16304 1.17428 0.81426 0.72152 0.63176 0.92406 0.85896 0.87871 0.20024 0.05689 0.14070 1.17431 0.81418 0.72290 0.62626 0.85973 0.90412 0.88732 0.04956 0.17373 0.16218 1.17431 0.81421 0.72143 0.64817 0.88476 0.86418 0.89862 0.15428 0.08991 0.16089 1.17431 0.81422 0.72386 0.61750 0.85976 0.90408 0.88738 0.04947 0.18800 0.15940 1.17431 0.81424 0.72324 0.62701 0.85444 0.90656 0.89096 0.06079 0.15688 0.16953 1.17430 0.81421 0.72298 0.62467 0.85587 0.91545 0.88237 0.03831 0.18044 0.14925 1.17432 0.81424 0.72568 0.61912 0.85730 0.90307 0.88786 0.05169 0.19970 0.14870 1.17431 0.81428 0.72438 0.60700 0.85473 0.90643 0.88726 0.05286 0.18657 0.15558 1.17426 0.81419 0.72460 0.66133 0.86708 0.91039 0.89892 0.07497 0.18586 0.14738 1.17427 0.81435 0.72519 0.68393 0.88724 0.90494 0.90459 0.17345 0.21637 0.20904 1.17454 0.81399 0.76713 0.50165 0.91131 0.73925 0.89468 0.00096 0.16409 0.11056 1.17438 0.81412 0.75643 0.51140 0.88637 0.83267 0.90284 0.05054 0.23145 0.17397 1.17468 0.81399 0.81031 0.22916 0.86026 0.74104 0.83045 0.12494 0.14674 0.09626 0.51814 0.29415 0.51271 0.26111 0.51328 0.30590 0.51598 0.27937 0.51207 0.27234 0.51353 0.28784 0.51567 0.28288 0.51372 0.29441 0.51343 0.28901 0.51175 0.24979 0.51760 0.28324 0.51390 0.29295 0.51389 0.29321 0.51399 0.28848 0.51374 0.28668 0.51376 0.29944 0.51347 0.29553 0.51388 0.29441 0.51524 0.28328 0.51369 0.30121 0.51210 0.27472 0.51336 0.27888 0.51538 0.26683 0.49149 0.17815 0.51420 0.29119 0.51426 0.29155 0.51289 0.27231 0.50767 0.28329 0.51090 0.27636 0.51143 0.27327 0.51126 0.28967 0.51016 0.22811 0.50984 0.23205 0.47395 0.15027 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460317 -0.437145 -0.252274 -0.066020 -0.447803 -0.407601 -0.391250 -0.385578 -0.401380 -0.374264 -0.410756 -0.377979 -0.377946 -0.357859 -0.381672 -0.363390 -0.458974 -0.693369 -0.078162 -0.334171 0.172162 0.187705 0.226181 0.180818 0.204648 0.215586 0.198629 0.201450 0.191876 0.197561 0.238459 0.199158 0.193146 0.192894 0.197526 0.199574 0.186799 0.191006 0.191707 0.201487 0.185101 0.213174 0.207757 0.217784 0.330363 0.194613 0.194196 0.214800 0.209039 0.212738 0.215293 0.199063 0.261730 0.258108 0.375777 0.00000 -1.67301761e-01 -5.39014267e-01 -6.38706429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4252 -1.3700 -1.6234 2.1664 -143.6330 -127.5635 -136.4388 -8.0364 -0.4587 -3.9187 -7.7546 8.3149 -0.5604 -8.0364 -0.4587 -3.9187 115.9955 -28.2057 -17.3425 -63.7821 25.9461 -11.3178 -21.3672 -3.1140 -19.2542 -14.7309 -10104.0994 -4216.7764 -486.0473 -139.8307 80.6616 2.7317 -125.9348 -39.4262 -69.6568 -2312.3116 -1762.7988 -858.5033 -50.2037 -91.9616 -66.7339 0 -930.7399051 8.356E-9 1.13E-5 -5.7653413,6.1819605,-0.4166192,-5.9748881,-0.3410302,-2.9134505 C01 [X(C18H34O3)] -0.1673018 -0.5390143 -0.6387064 @ 0.000003948 0.000018323 0.000012013 0.000012904 -0.000009428 -0.000018697 0.000002226 0.000026379 0.000042523 0.000033112 0.000019490 -0.000010258 0.000015895 -0.000024027 -0.000016817 -0.000015784 0.000006173 0.000012786 0.000016663 0.000006051 0.000007387 -0.000008848 -0.000008129 0.000002140 -0.000025225 0.000002777 -0.000015688 0.000001729 0.000007134 -0.000005972 0.000007516 -0.000024073 -0.000002802 0.000010761 -0.000007938 -0.000005212 0.000019020 0.000011657 0.000001592 -0.000037295 0.000002801 -0.000012803 -0.000016544 -0.000004816 0.000000296 0.000017785 -0.000009673 0.000021215 0.000012826 0.000015275 -0.000023292 -0.000007072 -0.000013622 0.000006096 -0.000004429 0.000012654 0.000009070 0.000024294 -0.000008768 0.000006134 -0.000027720 -0.000016274 -0.000020778 -0.000013024 -0.000004597 0.000009637 -0.000015393 0.000017418 0.000012278 0.000000621 -0.000006252 0.000000945 -0.000003082 -0.000001925 0.000009909 -0.000020880 0.000001141 -0.000009217 -0.000001638 -0.000001234 -0.000001450 -0.000001071 0.000001275 -0.000003679 0.000002621 -0.000006120 -0.000004044 -0.000005701 -0.000000921 0.000009300 -0.000017105 -0.000005224 -0.000000143 0.000017420 -0.000000919 0.000010696 -0.000005185 0.000002129 -0.000008875 0.000004335 0.000002805 -0.000003010 0.000004720 -0.000005863 0.000007077 0.000004213 -0.000005933 0.000002391 0.000005549 -0.000005190 -0.000002433 -0.000000842 0.000003341 0.000002668 0.000006318 0.000008452 0.000003348 0.000004230 -0.000000183 -0.000009056 -0.000005337 0.000009361 0.000005672 -0.000005561 -0.000007580 -0.000014320 -0.000000034 0.000004816 -0.000001731 0.000004542 -0.000005655 0.000009762 0.000007884 0.000011121 -0.000017508 0.000003999 0.000000501 -0.000000316 0.000009267 -0.000006472 0.000000290 -0.000005729 -0.000003327 -0.000000955 0.000003084 0.000000853 0.000011034 0.000005031 -0.000008607 -0.000008440 -0.000006858 -0.000000254 0.000000252 -0.000007351 0.000005366 0.000001502 0.000006232 0.000002921 0.000004363 -0.000005160 -0.000000317 -0.000005496 -0.000005875 0.000003107 0.000000617 264.19079999999985 AuxInfo=1/0/N:18,16,14,12,10,13,15,8,11,17,7,9,19,5,6,20,4,21,1,2,3/CRV:13.3,16.3,18.3,21.1/rA:55OOO1CCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s2s3s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000133372 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:18,16,14,12,10,13,15,8,11,17,7,9,19,5,6,20,4,21,1,2,3/CRV:13.3,16.3,18.3,21.1/rA:55OOO1CCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s2s3s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19410.inp" -scrdir="/scratch/" chk=000133372-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133372 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000034 0.098374 0.023310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.6514404577 278 640 278 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C18H34O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:18,16,14,12,10,13,15,8,11,17,7,9,19,5,6,20,4,21,1,2,3/CRV:13.3,16.3,18.3,21.1/rA:55OOO1CCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s2s3s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952096 0.1352400 0.0967545 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= 18915 NPrTT= 93208 LenC2= 15858 LenP2D= 47400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.13D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -930.145321119724 -930.214226122624 -0.068905002900 -930.565362547960 -0.351136425335 -928.828485491252 1.736877056708 -930.532921780676 -1.704436289424 -930.738241136112 -0.205319355437 -930.738420804730 -0.000179668618 -930.739563517417 -0.001142712687 -930.739623899385 -0.000060381969 -930.739943224756 -0.000319325371 -930.739941407385 0.000001817371 -930.739943725836 -0.000002318451 -930.739943785681 -0.000000059844 -930.739943816332 -0.000000030651 -930.739943820499 -0.000000004167 -930.739943820582 -0.000000000083 -930.739943820613 -0.000000000031 -930.739943821 17 9.257868923486e+02 -5.558259455091e+03 2.006081178464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115371. IVT= 254320 IEndB= 254320 NGot= 939524096 MDV= 187267406 LenX= 187267406 LenY= 187189681 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= 38781 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762876921. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.92D+02 1.09D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 5.95D+01 2.46D+00. 165 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.68D-01 7.06D-02. 165 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.55D-05 4.32D-04. 65 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.14D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.19D-13 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 728 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.750 -8.918 194.330 0.511 4.360 165.388 375.339 -25.770 302.345 -3.078 24.081 310.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5738S Sat Jul 8 19:16:29 2017 -18.80769 -18.76066 -18.75031 -10.03457 -9.94508 -9.93228 -9.92117 -9.91206 -9.90180 -9.89411 -9.89343 -9.89243 -9.88935 -9.88836 -9.88646 -9.88497 -9.88437 -9.88220 -9.88189 -9.87834 -9.87797 -1.00972 -0.92957 -0.91625 -0.75259 -0.73434 -0.72490 -0.71295 -0.69710 -0.67977 -0.65890 -0.63452 -0.61349 -0.58879 -0.57348 -0.55083 -0.53664 -0.51618 -0.51197 -0.50573 -0.50002 -0.48671 -0.46293 -0.44963 -0.42965 -0.42598 -0.41623 -0.41060 -0.39789 -0.39497 -0.39346 -0.38976 -0.38037 -0.37199 -0.37034 -0.36673 -0.35826 -0.34936 -0.34793 -0.33906 -0.33405 -0.32810 -0.32675 -0.32046 -0.31933 -0.30811 -0.30642 -0.29853 -0.29523 -0.28645 -0.28531 -0.28104 -0.27685 -0.27538 -0.27269 -0.27136 -0.26813 -0.26666 -0.26511 -0.25292 -0.24303 -0.23130 -0.20960 -0.08983 0.02258 0.03302 0.04726 0.05460 0.07396 0.07876 0.08567 0.09530 0.09822 0.10392 0.10740 0.11163 0.11280 0.11795 0.13058 0.13213 0.13560 0.14045 0.14186 0.14448 0.14694 0.15202 0.15642 0.15926 0.16012 0.16285 0.16760 0.17043 0.17240 0.17568 0.17761 0.17991 0.18307 0.18595 0.19263 0.19490 0.19589 0.19899 0.20290 0.20952 0.21580 0.21865 0.21901 0.22719 0.22842 0.22982 0.23668 0.24136 0.24505 0.24825 0.25622 0.25870 0.26194 0.27023 0.27179 0.27918 0.28234 0.28608 0.30040 0.30322 0.30568 0.31776 0.32051 0.32294 0.32795 0.32817 0.33407 0.34221 0.34646 0.35334 0.35434 0.36129 0.37058 0.37472 0.37898 0.38562 0.39913 0.40198 0.40687 0.41446 0.42038 0.42252 0.42673 0.43898 0.44668 0.45502 0.46512 0.46645 0.46990 0.47472 0.48361 0.49259 0.49743 0.50649 0.50842 0.52078 0.52859 0.53097 0.54297 0.55952 0.57108 0.57401 0.58943 0.59882 0.62041 0.62541 0.65784 0.66006 0.68884 0.69018 0.71335 0.73121 0.75107 0.76502 0.77758 0.78976 0.80033 0.81622 0.82920 0.84923 0.87538 0.88561 0.88780 0.89789 0.91205 0.92940 0.93909 0.95005 0.96918 0.97602 0.98646 0.99045 0.99953 1.01567 1.02043 1.02590 1.03348 1.04585 1.05409 1.05946 1.06699 1.08102 1.09499 1.11203 1.11700 1.12490 1.13154 1.13753 1.15622 1.16558 1.17237 1.17461 1.18252 1.19540 1.20988 1.22273 1.23881 1.26202 1.26568 1.28806 1.29846 1.32207 1.32902 1.35334 1.36474 1.38852 1.43323 1.45546 1.51469 1.54895 1.56341 1.73254 1.74019 22.33246 22.46591 22.48410 22.51713 22.54591 22.56785 22.59423 22.61434 22.63940 22.65394 22.66112 22.66610 22.67580 22.68243 22.68922 22.69622 22.69759 22.71022 41.45754 41.52458 41.54239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460280 -0.437213 -0.252319 -0.066232 -0.447670 -0.407544 -0.391373 -0.385599 -0.401486 -0.374256 -0.410779 -0.377994 -0.377998 -0.357922 -0.381659 -0.363365 -0.458966 -0.693425 -0.078101 -0.334158 0.172265 0.187757 0.226192 0.180814 0.204669 0.215587 0.198662 0.201473 0.191891 0.197575 0.238495 0.199180 0.193138 0.192900 0.197550 0.199588 0.186810 0.191016 0.191703 0.201513 0.185124 0.213178 0.207775 0.217770 0.330366 0.194614 0.194203 0.214794 0.209023 0.212753 0.215299 0.199087 0.261736 0.258075 0.375762 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 O O O C C C C C C C C C C C C C C C C C C -0.129915 -0.061451 -0.252319 0.121525 -0.040664 0.012713 0.008762 0.003867 0.036189 0.011782 -0.013641 -0.000168 0.015218 0.040380 0.043886 0.025452 -0.035148 -0.066285 0.183635 -0.076083 0.172265 0.00000 -1.96839594e-01 -5.49999707e-01 -6.20675545e-01 2.69750376e+02 -8.91801804e+00 1.94329524e+02 5.11265369e-01 4.35998400e+00 1.65387683e+02 -9.4865 -0.0008 -0.0007 -0.0005 3.7822 7.9893 14.9981 15.5079 17.9549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5209 15.4336 17.3652 34.2951 35.5866 43.0832 52.3321 62.5665 67.3928 82.5267 96.2075 99.7715 125.8136 132.9462 137.1070 152.2019 157.2018 177.2698 183.7853 194.0687 196.4958 216.5232 227.8370 239.3887 253.3195 293.8937 298.4964 329.4841 371.4549 385.0615 408.4564 415.4197 467.3009 471.5005 486.7883 501.5096 583.8091 585.7377 608.2997 688.5650 717.5116 720.6145 727.2779 743.6139 749.7185 784.1732 797.2350 822.1933 845.7638 857.3244 870.3237 886.6150 894.7022 918.1470 935.3211 941.8538 980.3255 986.1566 991.3006 1005.2733 1007.7611 1013.5536 1021.1208 1032.0797 1038.5658 1058.7274 1065.2020 1070.6760 1078.5697 1080.6032 1084.0964 1107.0031 1111.4724 1119.6229 1133.7124 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