Gaussian 09 GINC-KIMIK2035 CBGUSER 000271656 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.28719999999976 0 1 AuxInfo=1/0/N:20,15,16,18,25,23,24,21,22,9,8,10,14,11,19,12,13,17,7,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.2,23.1,24.1/rA:52SO1O1NN2NCCCCCC3C3CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s2s4s7;s3s5s7;s1s10;s11;s11;s4s5s6;s1;s6;s18;s19;s19;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s6;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2868.inp" -scrdir="/scratch/" chk=000271656.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271656 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 14 18 12 13 12 17 41 13 17 17 19 42 8 10 12 13 9 26 27 11 28 29 14 30 31 15 16 32 33 34 35 36 37 38 39 40 20 43 44 21 22 45 46 47 23 48 24 49 25 50 25 51 52 1.8174 1.8279 1.2106 1.2054 1.4355 1.4342 1.0256 1.4156 1.3212 1.3949 1.4412 1.024 1.5456 1.5516 1.5234 1.5593 1.5325 1.1094 1.1125 1.546 1.1065 1.1085 1.5202 1.11 1.117 1.5328 1.5346 1.1188 1.1101 1.1088 1.0956 1.0963 1.095 1.0946 1.0957 1.0957 1.5138 1.1045 1.1056 1.4127 1.4008 1.0995 1.0994 1.0985 1.3943 1.0867 1.3981 1.0978 1.3995 1.09 1.397 1.0912 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 12 17 13 17 17 19 8 8 8 10 10 12 7 7 7 9 9 26 8 8 8 11 11 28 7 7 7 14 14 30 9 9 9 15 15 16 2 2 4 3 3 5 1 1 1 10 10 33 11 11 11 35 35 36 11 11 11 38 38 39 4 4 5 1 1 1 20 20 43 6 6 21 18 18 18 45 45 46 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 17 41 41 17 19 42 42 10 12 13 12 13 13 9 26 27 26 27 27 11 28 29 28 29 29 14 30 31 30 31 31 15 16 32 16 32 32 4 7 7 5 7 7 10 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 6 6 20 43 44 43 44 44 21 22 22 45 46 47 46 47 47 23 48 48 24 49 49 25 50 50 25 51 51 24 52 52 102.9239 122.1075 116.3836 121.508 123.4702 127.2769 117.6301 115.0882 112.1359 107.9189 107.2234 108.5214 106.0124 115.1174 113.2711 109.4343 108.2696 109.7947 109.758 106.0492 111.6163 110.1671 110.5809 109.192 109.1872 105.9267 114.2694 108.7695 108.0039 110.6799 109.6993 104.9734 111.2508 109.8316 108.5905 110.3979 108.4894 108.1999 115.6529 126.3907 117.9559 119.9472 120.9643 119.0875 109.6263 110.8727 106.2518 112.1618 111.6171 106.1152 111.6799 111.7052 111.3661 107.0467 107.4709 107.3185 111.6846 111.1122 111.699 107.3288 107.6595 107.1178 122.0469 114.2635 123.6886 106.1583 110.1435 109.852 111.6317 111.6259 107.4475 115.2405 124.1047 120.654 112.1925 112.2285 110.9851 107.1009 106.9816 107.0421 119.23 121.2215 119.5484 119.0342 121.5747 119.3911 120.5144 119.5733 119.9123 120.8724 119.112 120.0156 119.695 120.0993 120.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 14 14 14 17 17 41 41 12 12 41 41 17 17 13 13 19 19 42 42 17 17 42 42 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 9 9 9 16 16 16 32 32 32 9 9 9 15 15 15 32 32 32 1 1 1 43 43 43 44 44 44 6 6 22 22 6 6 21 21 19 19 48 48 19 19 49 49 21 21 50 50 22 22 51 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 18 18 18 12 12 12 12 17 17 17 17 13 13 17 17 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 33 34 20 43 44 2 7 2 7 5 6 5 6 3 7 4 6 4 5 4 5 21 22 21 22 9 26 27 9 26 27 9 26 27 14 30 31 14 30 31 14 30 31 2 4 2 4 2 4 3 5 3 5 3 5 11 28 29 11 28 29 11 28 29 15 16 32 15 16 32 15 16 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 45 46 47 45 46 47 45 46 47 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 52 86.2087 -38.1656 -153.0371 -178.5861 -57.5831 60.5798 -179.769 -0.0094 -0.1057 179.6538 -2.386 177.9738 177.9679 -1.6723 -176.9129 3.4283 0.5436 -179.8506 179.9358 0.3023 -0.8976 179.4689 176.9319 -3.4053 -2.2528 177.41 -176.2381 60.8973 -54.2665 64.2927 -58.5719 -173.7357 -60.2694 176.866 61.7022 -54.0143 -178.2336 68.3521 65.1014 -59.1179 -172.5321 -170.7132 65.0674 -48.3468 63.6761 -116.0547 -58.0577 122.2115 -176.6354 3.6338 -64.9328 114.7224 55.0263 -125.3184 174.9954 -5.3494 179.5727 -58.9451 57.8095 -57.7622 63.7199 -179.5255 58.4363 179.9185 -63.3269 -70.9329 166.5334 48.3947 167.0216 44.4879 -73.6507 51.632 -70.9017 170.9596 -173.913 -50.2923 68.6412 -50.7205 72.9002 -168.1664 64.6506 -171.7288 -52.7953 58.6446 -61.2089 178.8064 -179.1489 60.9976 -58.9871 -60.7434 179.4032 59.4184 -60.5521 179.6372 60.0845 176.4105 56.5998 -62.9529 57.8281 -61.9826 178.4647 -60.1831 60.4669 -179.8075 179.7772 -59.5728 60.1528 59.4995 -179.8505 -60.1248 179.6794 -0.3788 0.004 179.9458 -179.6743 0.4037 -0.0288 -179.9508 0.0168 179.995 -179.926 0.0522 0.0335 -179.9779 179.9572 -0.0542 -0.0123 179.9804 -179.9905 0.0023 -0.0132 179.9941 179.9983 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 108485 LenC2= 17779 LenP2D= 53283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00224 0.00231 0.00285 0.00298 0.00313 0.00333 0.00453 0.00464 0.00523 0.00579 0.00779 0.01152 0.01201 0.01465 0.01586 0.01754 0.01835 0.01980 0.01994 0.02064 0.02080 0.02110 0.02112 0.02121 0.02129 0.02135 0.03122 0.03436 0.03492 0.03537 0.03816 0.04163 0.04452 0.04646 0.04716 0.04787 0.04869 0.04884 0.05108 0.05162 0.05261 0.05409 0.05430 0.05526 0.05549 0.05648 0.05655 0.05750 0.05904 0.08242 0.08432 0.08443 0.08762 0.11058 0.11539 0.12255 0.12325 0.12508 0.13579 0.13821 0.14014 0.15446 0.15861 0.15923 0.15989 0.15993 0.15997 0.16000 0.16000 0.16001 0.16001 0.16003 0.16005 0.16008 0.16024 0.16035 0.16069 0.16838 0.17042 0.17327 0.19850 0.20433 0.21806 0.21951 0.22006 0.22206 0.22435 0.22909 0.22988 0.23150 0.23465 0.24195 0.24327 0.24728 0.25085 0.25261 0.26004 0.26691 0.27719 0.28136 0.28442 0.29078 0.29130 0.29296 0.29822 0.30448 0.30854 0.31724 0.31893 0.32376 0.32610 0.32661 0.32726 0.32798 0.32878 0.33063 0.33096 0.33207 0.33746 0.33752 0.33808 0.33867 0.34108 0.34161 0.34183 0.34226 0.34274 0.34642 0.34732 0.34918 0.35108 0.35370 0.36175 0.37632 0.39985 0.40935 0.41469 0.41902 0.43458 0.43706 0.44048 0.44909 0.45722 0.45942 0.47482 0.51493 0.58868 0.83338 1.00904 RFO step: Lambda=-4.26359885D-09. 1 2 0.00067685 0.00000025 0.00000014 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D134 3.57875 3.58965 2.38202 2.37961 2.66758 2.67663 1.93835 2.66614 2.49945 2.61040 2.70278 1.93296 2.93435 3.00950 2.89383 2.95185 2.91989 2.08923 2.08684 2.93463 2.09694 2.09374 2.90961 2.09313 2.08980 2.92607 2.92435 2.10068 2.08443 2.08173 2.08782 2.09185 2.09021 2.09071 2.08997 2.09248 2.90241 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2.00212 1.90546 1.86236 1.91429 1.90959 1.86463 1.95704 1.92059 1.88205 1.92711 1.88886 1.88599 2.08199 2.17976 2.02057 2.10520 2.09692 2.07756 1.95178 1.88374 1.82311 1.96367 1.94855 1.88600 1.95690 1.92829 1.93418 1.87978 1.87719 1.88481 1.94327 1.94118 1.92929 1.88448 1.88252 1.88069 2.15697 1.98441 2.14176 1.90458 1.89595 1.87605 1.93693 1.94341 1.90535 2.02854 2.16001 2.09463 1.93857 1.94061 1.92363 1.88753 1.88693 1.88474 2.09792 2.09703 2.08823 2.07651 2.07987 2.12681 2.09740 2.08617 2.09962 2.11804 2.07228 2.09286 2.08186 2.09879 2.10254 1.38931 -0.77959 -2.78373 3.06033 -1.10898 0.95056 -3.04545 0.13892 -0.01530 -3.11411 0.10138 -3.05010 -2.92163 0.21007 2.94379 -0.28740 -0.02154 3.13082 -3.06887 0.06293 0.07782 -3.07357 3.12641 -0.01326 -0.02017 3.12334 -3.07164 1.09263 -0.94529 1.13728 -0.98163 -3.01955 -1.06173 3.10254 1.06462 -0.96594 -3.12214 1.15182 1.14226 -1.01394 -3.02316 -3.04951 1.07746 -0.93176 0.60382 -2.58327 -1.50974 1.58636 2.78365 -0.40343 -0.56304 2.66772 1.52110 -1.53132 -2.73870 0.49206 -3.06884 -0.96153 1.08852 -0.95364 1.15367 -3.07947 1.11698 -3.05889 -1.00885 -1.09715 3.03385 0.98055 3.06858 0.91640 -1.13690 1.03732 -1.11487 3.11502 -3.04728 -0.92379 1.20029 -0.89579 1.22770 -2.93141 1.14420 -3.01549 -0.89142 1.10074 -0.99627 -3.08467 -3.03393 1.15225 -0.93616 -0.97295 -3.06996 1.12482 -1.00211 -3.10472 1.09001 3.11149 1.00888 -1.07958 1.04875 -1.05386 3.14086 -1.04772 1.05518 -3.13857 -3.13643 -1.03352 1.05590 1.02038 3.12329 -1.07047 -3.13842 0.00083 0.00133 3.14059 3.13523 -0.00703 -0.00438 3.13654 0.00160 -3.14131 -3.13767 0.00260 0.00462 -3.13949 -3.13629 0.00280 -0.00142 3.14120 3.14151 0.00094 -0.00173 3.13884 -3.14079 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.003567 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145300e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 14 18 12 13 12 17 41 13 17 17 19 42 8 10 12 13 9 26 27 11 28 29 14 30 31 15 16 32 33 34 35 36 37 38 39 40 20 43 44 21 22 45 46 47 23 48 24 49 25 50 25 51 52 1.8938 1.8996 1.2605 1.2592 1.4116 1.4164 1.0257 1.4109 1.3227 1.3814 1.4302 1.0229 1.5528 1.5926 1.5313 1.5621 1.5451 1.1056 1.1043 1.5529 1.1097 1.108 1.5397 1.1076 1.1059 1.5484 1.5475 1.1116 1.103 1.1016 1.1048 1.107 1.1061 1.1064 1.106 1.1073 1.5359 1.1042 1.1046 1.4216 1.419 1.1043 1.1046 1.1058 1.4087 1.0987 1.4118 1.0912 1.4146 1.0953 1.4134 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 12 17 13 17 17 19 8 8 8 10 10 12 7 7 7 9 9 26 8 8 8 11 11 28 7 7 7 14 14 30 9 9 9 15 15 16 2 2 4 3 3 5 1 1 1 10 10 33 11 11 11 35 35 36 11 11 11 38 38 39 4 4 5 1 1 1 20 20 43 6 6 21 18 18 18 45 45 46 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 17 41 41 17 19 42 42 10 12 13 12 13 13 9 26 27 26 27 27 11 28 29 28 29 29 14 30 31 30 31 31 15 16 32 16 32 32 4 7 7 5 7 7 10 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 6 6 20 43 44 43 44 44 21 22 22 45 46 47 46 47 47 23 48 48 24 49 49 25 50 50 25 51 51 24 52 52 99.5509 122.9575 115.0852 121.6393 119.9244 129.6693 116.3812 113.949 110.9908 110.5026 110.9419 107.2458 104.0453 112.8853 114.0097 108.4465 107.0009 108.831 109.9855 108.4202 113.6701 109.1348 109.5739 108.0995 108.6789 107.4957 114.7108 109.1749 106.704 109.683 109.4113 106.8363 112.1312 110.0407 107.8346 110.4141 108.2243 108.0588 119.2872 124.8917 115.7708 120.6187 120.145 119.0358 111.83 107.9297 104.4549 112.5098 111.6427 108.0617 112.1227 110.4832 110.8205 107.7029 107.5548 107.9913 111.3412 111.2218 110.5398 107.9729 107.8605 107.7559 123.5845 113.6996 122.7132 109.1249 108.6305 107.4887 110.9776 111.3492 109.1683 116.2274 123.7585 120.0141 111.0722 111.1895 110.2158 108.1473 108.1129 107.9871 120.2015 120.1516 119.6468 118.9751 119.1684 121.8564 120.1724 119.5284 120.2991 121.3546 118.7334 119.9119 119.2817 120.2517 120.4666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 14 14 14 17 17 41 41 12 12 41 41 17 17 13 13 19 19 42 42 17 17 42 42 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 9 9 9 16 16 16 32 32 32 9 9 9 15 15 15 32 32 32 1 1 1 43 43 43 44 44 44 6 6 22 22 6 6 21 21 19 19 48 48 19 19 49 49 21 21 50 50 22 22 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 18 18 18 12 12 12 12 17 17 17 17 13 13 17 17 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 33 34 20 43 44 2 7 2 7 5 6 5 6 3 7 4 6 4 5 4 5 21 22 21 22 9 26 27 9 26 27 9 26 27 14 30 31 14 30 31 14 30 31 2 4 2 4 2 4 3 5 3 5 3 5 11 28 29 11 28 29 11 28 29 15 16 32 15 16 32 15 16 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 45 46 47 45 46 47 45 46 47 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 79.6187 -44.6503 -159.4802 175.3402 -63.5435 54.4595 -174.4919 7.9612 -0.8792 -178.4261 5.8121 -174.7669 -167.3912 12.0297 168.6719 -16.4657 -1.2387 179.3914 -175.8255 3.6012 4.4643 -176.109 179.1225 -0.767 -1.1616 178.9489 -175.9997 62.5964 -54.1668 65.1521 -56.2518 -173.015 -60.8389 177.7572 60.994 -55.3178 -178.8613 66.0186 65.4734 -58.0702 -173.1902 -174.6984 61.758 -53.362 34.5968 -148.0117 -86.5028 90.8887 159.4894 -23.1191 -32.2636 152.8491 87.1503 -87.737 -156.9168 28.1959 -175.8294 -55.0902 62.3681 -54.6388 66.1004 -176.4413 63.9992 -175.2616 -57.8034 -62.866 173.8242 56.1793 175.8151 52.5052 -65.1397 59.4323 -63.8775 178.4776 -174.5873 -52.92 68.7818 -51.3155 70.3518 -167.9463 65.5697 -172.7631 -51.0612 63.0698 -57.0797 -176.7366 -173.8306 66.02 -53.637 -55.746 -175.8954 64.4476 -57.4184 -177.8893 62.451 178.2734 57.8025 -61.8572 60.0874 -60.3835 179.9568 -60.0263 60.4614 -179.8233 -179.7017 -59.2139 60.5014 58.4666 178.9543 -61.3304 -179.8184 0.0476 0.0755 179.9414 179.6356 -0.4031 -0.2499 179.7114 0.0916 -179.9835 -179.775 0.1499 0.2641 -179.8799 -179.6961 0.1599 -0.0803 179.9774 179.9954 0.0531 -0.0998 179.8423 -179.9541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.28719999999976 AuxInfo=1/0/N:20,15,16,18,25,23,24,21,22,9,8,10,14,11,19,12,13,17,7,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.2,23.1,24.1/rA:52SO1O1NN2NCCCCCC3C3CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s2s4s7;s3s5s7;s1s10;s11;s11;s4s5s6;s1;s6;s18;s19;s19;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s6;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2297848 0.1073693 0.0839677 -13.99273 -10.04842 -10.03473 -10.00553 -9.96875 -9.93842 -9.92052 -9.91588 -9.91382 -9.90999 -9.90852 -9.90831 -9.90551 -9.90385 -9.90310 -9.89954 -9.89084 -9.88457 -9.87481 -9.87275 -7.66046 -5.68391 -5.67847 -5.66902 -1.01558 -0.98617 -0.94118 -0.86980 -0.82565 -0.78935 -0.77145 -0.74259 -0.72705 -0.69996 -0.69087 -0.68646 -0.65262 -0.63170 -0.61276 -0.60336 -0.59145 -0.57067 -0.56554 -0.55814 -0.54668 -0.52546 -0.51272 -0.50243 -0.49635 -0.49304 -0.48544 -0.44657 -0.44312 -0.42065 -0.41586 -0.41051 -0.40949 -0.40288 -0.39981 -0.39846 -0.39341 -0.38563 -0.38393 -0.38143 -0.37699 -0.36693 -0.36304 -0.35110 -0.34216 -0.33777 -0.33342 -0.33230 -0.32869 -0.32518 -0.31668 -0.31555 -0.31348 -0.30686 -0.30551 -0.29238 -0.28707 -0.27898 -0.27806 -0.26926 -0.26197 -0.24356 -0.23928 -0.23772 -0.22386 -0.21003 -0.20809 -0.17416 -0.09002 -0.04647 -0.04431 -0.02928 0.00653 0.02298 0.03400 0.05247 0.05578 0.07762 0.08312 0.08510 0.09132 0.10034 0.10566 0.10684 0.11000 0.11559 0.11875 0.12025 0.12623 0.12889 0.13566 0.13938 0.14234 0.14430 0.14973 0.15182 0.15939 0.16737 0.17144 0.17368 0.17535 0.17746 0.18178 0.18272 0.19224 0.19306 0.19701 0.19893 0.20330 0.20519 0.20916 0.21425 0.21646 0.22091 0.22319 0.23092 0.23777 0.24418 0.24894 0.25958 0.26113 0.26494 0.27180 0.27275 0.27800 0.28166 0.28373 0.29037 0.29124 0.29533 0.29903 0.30453 0.31116 0.31599 0.31857 0.32065 0.32647 0.32977 0.33980 0.34050 0.34439 0.35015 0.35676 0.36838 0.37167 0.37411 0.38072 0.38241 0.38532 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-0.08484 -1.40995 0.83576 -1.24986 -1.63693 -0.85349 1.08004 -0.34214 -0.09908 -0.04872 -0.00035 0.00142 -0.00377 -0.00501 -0.06037 0.00732 0.00508 -0.00634 -0.01102 0.02351 -0.14054 -0.07917 0.00669 0.00165 0.00540 0.00166 -0.00008 -0.00230 -0.01239 0.00589 -0.00002 -0.00445 0.04590 -0.04225 0.01957 0.00931 -0.00438 -0.00278 -0.00094 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.9051 0.1747 5.3416 6.6192 -156.1310 -154.4987 -159.6303 -5.9746 4.9142 -5.9595 0.6223 2.2546 -2.8770 -5.9746 4.9142 -5.9595 430.1018 45.6698 70.3659 45.5887 65.3501 25.6465 147.4664 25.3084 21.0802 9.3381 -10944.9286 -5496.7939 -1306.8746 -1134.4351 -243.5953 -848.9605 8.7717 -123.1099 58.1298 -2901.1480 -2007.1830 -1194.7941 -93.5976 -116.4463 -345.2103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:20,15,16,18,25,23,24,21,22,9,8,10,14,11,19,12,13,17,7,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.2,23.1,24.1/rA:52SO1O1NN2NCCCCCC3C3CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s2s4s7;s3s5s7;s1s10;s11;s11;s4s5s6;s1;s6;s18;s19;s19;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s6;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1895743 0.1201588 0.0838369 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= 288 288 288 288 288 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108485 LenC2= 17738 LenP2D= 52926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.41D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1450.87141179544 -1450.22577357872 0.645638216728 -1451.05786467006 -0.832091091341 -1451.22041781764 -0.162553147586 -1451.47998554159 -0.259567723943 -1451.51588375108 -0.035898209496 -1451.52448136932 -0.008597618235 -1451.52540186620 -0.000920496880 -1451.52557257495 -0.000170708754 -1451.52559575067 -0.000023175720 -1451.52565017148 -0.000054420806 -1451.52565516122 -0.000004989748 -1451.52565239976 0.000002761463 -1451.52565630348 -0.000003903715 -1451.52565645375 -0.000000150279 -1451.52565645768 -0.000000003921 -1451.52565645798 -0.000000000306 -1451.52565645794 0.000000000042 -1451.52565645795 -0.000000000012 -1451.52565646 19 1.446134094825e+03 -8.069065470676e+03 2.836302276274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53638264e+00 6.87249312e-02 2.10155641e+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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025585345 -0.002570665 -0.020996953 -0.056565131 -0.007889815 0.050162602 -0.013771287 0.007698426 -0.076770543 0.010165652 0.003200334 -0.020345904 0.011412392 -0.000002471 0.002280498 -0.007728721 0.001904946 -0.013893727 0.006056880 -0.000336910 -0.004110702 -0.009938966 0.002754980 -0.004842872 -0.001971242 0.002553650 0.000806811 0.003906039 -0.000947889 -0.010465039 0.001250223 0.000205032 0.004842945 0.063920265 0.006250118 -0.029269136 0.018525820 -0.007925958 0.079877114 -0.001121152 0.015957946 0.012282206 -0.003328795 -0.000790924 -0.002646554 -0.002866022 0.002958923 0.001156692 -0.010206854 -0.002335100 0.009265751 0.010023012 -0.002540374 0.014176049 -0.014719501 -0.003078627 0.018045227 -0.002254936 -0.015004009 0.000522330 -0.001628758 -0.000036413 -0.001479392 -0.011969685 0.000752456 -0.016711954 0.009461898 -0.000212859 0.007083620 0.001956764 0.000822522 -0.007391094 0.010648173 0.001225558 -0.005055736 0.002939791 0.000559378 0.001038300 0.003342881 -0.002927096 0.002854339 -0.000918462 -0.000376185 0.002603423 -0.000418424 0.000621183 -0.001264103 -0.001790012 -0.000411544 0.001862841 0.001088680 0.001242434 0.007069736 0.004283598 -0.000277364 -0.001694209 -0.000567439 -0.002685659 -0.005604616 0.002256043 -0.003092601 -0.000806292 -0.003685598 -0.003460190 -0.003620238 0.006889644 0.000640166 -0.001536842 -0.004085251 0.005818694 0.000065221 0.000860355 -0.002311430 0.007347324 -0.003520517 0.006115360 -0.000548884 0.006540248 -0.000345698 -0.003830620 -0.003126948 -0.000143986 -0.000191187 -0.000676550 0.000507036 -0.001909845 0.000763550 -0.001264977 -0.000840302 -0.000982519 -0.000157146 -0.000452417 -0.003531314 0.002217539 0.000720967 0.001977049 0.000947601 -0.003652640 0.001969964 -0.003367688 0.003432666 -0.002031090 -0.000785093 0.007206660 0.001083497 -0.000338542 0.007362198 0.003047445 -0.000031354 0.002344142 -0.000082467 0.000202965 -0.002715039 0.004703124 0.000491319 -0.001762821 0.079877114 0.013700901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1451.54690387718 -1451.54692364799 -0.000019770810 -1451.54692343061 0.000000217382 -1451.54692374243 -0.000000311821 -1451.54692378081 -0.000000038382 -1451.54692378803 -0.000000007219 -1451.54692378866 -0.000000000623 -1451.54692378871 -0.000000000051 -1451.54692378873 -0.000000000020 -1451.54692379 9 1.445170949518e+03 -8.024698189220e+03 2.814571422182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.069979 -18.770849 -18.747851 -14.080741 -14.077931 -14.004255 -10.054588 -10.035912 -10.007985 -9.974871 -9.945155 -9.927849 -9.926628 -9.924562 -9.923316 -9.920855 -9.917462 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0.851266 0.866673 0.869593 0.877608 0.886677 0.894501 0.899138 0.910571 0.925724 0.938488 0.953949 0.961423 0.968768 0.979387 0.998262 1.000864 1.006620 1.015852 1.031617 1.040399 1.053562 1.062666 1.063262 1.070972 1.081121 1.084268 1.092904 1.103764 1.112518 1.118513 1.121486 1.143452 1.150805 1.166317 1.178970 1.194389 1.209034 1.225019 1.246164 1.258632 1.271476 1.278833 1.295588 1.309824 1.336686 1.372246 1.379027 1.428463 1.436473 1.498818 1.513825 1.578675 1.751572 1.769350 5.156170 5.167682 5.271190 7.433700 22.276695 22.381372 22.433181 22.488226 22.511614 22.528422 22.536660 22.546241 22.591957 22.613556 22.619248 22.628757 22.647361 22.661202 22.666931 22.676028 22.695882 22.711530 22.759440 31.437274 31.489370 31.551788 41.561281 41.579048 191.675260 121.096278 29.116633 29.116544 22.044905 22.043394 22.043786 15.958499 15.956120 15.955813 15.957212 15.956364 15.954834 15.958613 15.957141 15.956118 15.956816 15.955657 15.956154 15.954161 15.957518 15.956610 15.960065 15.957125 15.957027 15.957178 18.393113 17.453210 17.460388 17.473740 2.285962 2.363020 2.317006 2.065027 2.168226 1.553276 1.480049 1.565552 1.414055 1.644587 1.610155 1.466494 1.568814 1.740463 1.706145 1.348099 1.676317 1.491996 1.497213 1.489317 1.627541 1.608068 1.595161 1.391170 1.581909 1.348139 1.416803 1.337874 1.209480 1.054950 1.105835 1.439741 0.936855 1.308474 1.256398 1.218713 1.494994 1.804457 1.302516 1.275972 1.481913 1.447011 1.435100 1.358307 1.241128 1.296239 1.416923 1.218875 1.214360 1.242157 1.271420 1.339964 1.180924 1.194005 1.316066 1.285818 1.661267 1.284247 1.530659 1.355410 1.439939 1.887576 2.095302 1.283421 2.170809 1.556499 2.320547 1.871749 2.014702 1.588398 1.927828 1.739225 1.355238 1.858396 2.011491 2.153530 1.547685 1.346437 1.470568 1.167144 1.335789 1.551309 1.143294 1.404878 1.380865 1.282921 1.250493 1.292778 1.330135 1.212744 1.684937 1.446696 1.332253 1.084769 1.218748 1.386920 1.096943 1.512321 1.280905 1.163580 1.245067 1.196522 1.536932 1.417470 1.195765 1.404199 1.417271 1.255562 1.306964 1.508692 1.320535 1.219975 1.250236 1.360458 1.411758 1.577011 1.327571 1.432993 1.540066 1.432757 1.412766 1.362727 1.603769 1.562963 1.386499 1.352461 1.693359 1.558568 1.548088 1.575239 1.479859 1.656561 1.749763 1.505819 1.894390 1.392926 1.644757 1.617414 1.625006 1.848948 1.403937 1.660609 1.571713 1.541867 1.659674 1.783230 1.837554 1.773702 1.919749 1.659676 1.703528 2.073857 1.700572 2.220392 2.429934 2.457924 2.345271 2.420100 2.050161 1.825113 2.501472 2.443579 1.928005 1.884944 2.059161 2.578593 2.571363 2.405946 2.741657 2.307091 2.290866 2.369076 2.162381 2.208494 2.200270 2.239897 1.913401 2.163452 2.315922 2.074530 2.681376 2.892500 2.011514 2.116592 2.214736 2.161401 2.313763 2.673729 2.498819 2.656533 2.477398 2.505746 2.573716 2.655259 2.540500 2.597753 2.550836 2.717855 2.461677 2.539492 2.822338 2.721473 2.712891 2.868865 2.743642 2.831709 3.080737 2.852560 2.831155 2.883529 2.966640 2.859046 2.908334 3.016631 2.935874 3.067739 2.902504 2.845600 2.827803 2.834564 2.750445 2.725540 2.705102 2.639367 2.669594 2.799406 2.701867 2.692085 2.693583 2.696961 2.784631 2.600419 2.681978 2.695253 2.732298 2.635252 2.866653 2.750025 2.783084 2.680576 2.694863 2.690304 2.957871 2.817731 3.123800 2.969707 2.965249 3.497456 3.756491 3.053794 3.284756 3.743041 5.208753 5.260048 13.868048 13.866532 13.876700 29.728300 57.409152 57.397390 57.406123 57.401343 57.405235 57.411221 57.407857 57.406544 57.405262 57.407536 57.392672 57.380925 57.397899 57.396242 57.394212 57.389411 57.388464 57.377929 57.381704 80.071690 80.073255 80.071397 105.840682 105.841082 495.201766 1.445170949518D+03 PT15369.300S 2018-03-15T17:10:23.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74101 1.22740 0.97709 1.00862 1.06690 0.85224 1.80589 1.78934 1.80201 0.21008 0.21222 0.21064 0.79164 0.58593 0.74285 0.79830 0.28668 0.67998 1.13242 0.85921 0.96996 0.84105 1.22663 1.01956 1.17193 0.33844 0.35375 0.28195 1.13244 0.85918 0.97474 0.83288 1.33063 0.98764 1.09217 0.41361 0.34105 0.18419 1.15921 0.83100 0.82679 0.75354 0.96781 1.16007 0.97417 0.11349 0.48903 0.18402 1.15958 0.83042 0.86884 0.72920 1.05782 0.94045 0.98900 0.16364 0.32830 -0.00874 1.15911 0.83119 0.81900 0.75826 0.96015 1.17673 0.98283 0.13058 0.47509 0.16829 1.17428 0.81382 0.72236 0.56783 0.88950 0.89035 0.83914 0.04479 0.00395 -0.05433 1.17427 0.81410 0.72034 0.68476 0.88738 0.84008 0.93974 0.15938 0.03664 0.26675 1.17427 0.81411 0.71959 0.66135 0.88755 0.86600 0.91575 0.14326 0.03928 0.16077 1.17431 0.81407 0.72301 0.64284 0.85995 0.87363 0.92286 0.03570 0.17624 0.19893 1.17433 0.81416 0.72327 0.55030 0.88641 0.85748 0.86678 0.10617 0.01734 0.02208 1.17456 0.81378 0.79373 0.27764 0.82343 0.72446 0.93337 0.03247 0.16011 0.12907 1.17450 0.81381 0.78831 0.31436 0.88345 0.72943 0.88933 0.18177 0.17808 0.07654 1.17423 0.81417 0.70716 0.83604 0.87666 0.85807 0.94898 0.14933 0.16751 0.26837 1.17423 0.81431 0.72666 0.68461 0.92459 0.92100 0.87589 0.23627 0.22611 0.13735 1.17424 0.81427 0.72643 0.68978 0.90988 0.89767 0.91100 0.20935 0.19032 0.21769 1.17443 0.81441 0.78291 0.19686 0.83492 0.79802 0.88932 0.06046 0.16545 0.09290 1.17428 0.81428 0.72119 0.73618 0.92517 0.84982 0.89382 0.22136 0.07712 0.19129 1.17440 0.81406 0.76734 0.30250 0.81876 0.82001 0.93486 -0.09623 0.19718 -0.19457 1.17420 0.81438 0.72417 0.67532 0.92303 0.87463 0.92763 0.20262 0.13465 0.21611 1.17431 0.81410 0.74843 0.53662 0.91859 0.79983 0.92632 0.09160 0.26532 0.18604 1.17433 0.81405 0.75387 0.54445 0.96985 0.76053 0.90889 0.07847 0.21712 0.08265 1.17439 0.81414 0.75719 0.50253 0.93200 0.75952 0.92924 0.07742 0.23311 0.02009 1.17439 0.81408 0.75636 0.53013 0.92103 0.74931 0.94772 -0.04814 0.24103 0.14407 1.17438 0.81415 0.75524 0.51668 0.94204 0.76619 0.91669 0.12767 0.24103 -0.00157 0.51228 0.24425 0.50922 0.24113 0.51742 0.27949 0.51384 0.26227 0.51250 0.25715 0.50291 0.22215 0.51359 0.29534 0.50225 0.18413 0.51008 0.21426 0.51704 0.26107 0.51348 0.27048 0.51528 0.26951 0.51651 0.26754 0.51539 0.26653 0.51455 0.27087 0.48809 0.19997 0.49648 0.20126 0.51249 0.24459 0.51056 0.23523 0.51043 0.25647 0.51044 0.25637 0.51239 0.26810 0.52047 0.25455 0.49887 0.16509 0.51846 0.24984 0.51721 0.24650 0.51876 0.24574 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.211187 -0.194901 -0.148525 -0.459127 -0.058498 -0.461227 0.108316 -0.523427 -0.381940 -0.421531 -0.018305 0.137371 -0.029573 -0.800527 -0.721030 -0.740629 0.190320 -0.604502 0.461697 -0.666747 -0.461169 -0.304208 -0.199631 -0.229991 -0.252502 0.243471 0.249650 0.203096 0.223887 0.230348 0.274942 0.191064 0.313623 0.275663 0.221886 0.216037 0.215209 0.215947 0.218079 0.214574 0.311941 0.302257 0.242920 0.254212 0.233097 0.233187 0.219512 0.224975 0.336042 0.231700 0.236286 0.235495 0.00000 -14.00425 -10.05459 -10.03591 -10.00799 -9.97487 -9.94515 -9.92785 -9.92663 -9.92456 -9.92332 -9.92085 -9.91746 -9.91653 -9.91098 -9.89545 -9.89339 -9.89251 -9.88062 -9.87183 -9.86958 -7.67072 -5.69415 -5.68957 -5.67946 -0.99231 -0.96110 -0.94518 -0.88050 -0.83786 -0.78772 -0.76473 -0.73164 -0.71789 -0.70397 -0.69097 -0.68397 -0.65012 -0.63298 -0.60980 -0.60172 -0.60030 -0.57491 -0.56301 -0.56151 -0.55439 -0.53032 -0.51822 -0.49908 -0.49428 -0.48887 -0.48357 -0.45189 -0.44564 -0.41986 -0.41490 -0.41068 -0.40898 -0.40288 -0.40032 -0.39313 -0.38856 -0.38632 -0.38021 -0.37682 -0.37041 -0.36751 -0.35352 -0.34899 -0.34210 -0.33970 -0.33310 -0.33128 -0.32602 -0.32340 -0.32062 -0.31677 -0.31446 -0.30377 -0.29953 -0.29427 -0.28663 -0.27007 -0.26922 -0.26770 -0.26293 -0.24809 -0.24217 -0.23962 -0.23101 -0.21323 -0.20673 -0.18461 -0.10012 -0.05268 -0.05043 -0.03724 0.00124 0.00400 0.01391 0.02893 0.05034 0.06916 0.07796 0.08714 0.08939 0.09097 0.09711 0.10398 0.10904 0.11871 0.12053 0.12342 0.12479 0.12693 0.13802 0.13964 0.14378 0.14621 0.14995 0.15275 0.15723 0.15977 0.16579 0.16690 0.16991 0.17245 0.17636 0.17749 0.18349 0.18698 0.18849 0.19498 0.19799 0.20256 0.20552 0.21098 0.21268 0.21986 0.22430 0.22825 0.23466 0.24192 0.24585 0.25511 0.25957 0.26385 0.26518 0.27091 0.27358 0.27556 0.28409 0.28650 0.29020 0.29402 0.29475 0.29894 0.30499 0.30758 0.31220 0.31841 0.32536 0.32779 0.33103 0.33639 0.34212 0.34434 0.34871 0.36055 0.36682 0.37105 0.37458 0.37567 0.37756 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74105 1.22734 0.97796 1.00834 1.07118 0.87545 1.80397 1.78822 1.80264 0.21061 0.21277 0.21085 0.76336 0.56543 0.74628 0.77599 0.32855 0.72430 1.13252 0.85913 0.97393 0.86625 1.17175 1.03801 1.16445 0.34283 0.37151 0.30321 1.13254 0.85912 0.97760 0.85959 1.31543 1.00715 1.04516 0.42723 0.32381 0.24161 1.15916 0.83104 0.82688 0.73554 0.98671 1.15390 0.98169 0.11978 0.46108 0.17318 1.15963 0.83037 0.87458 0.73281 1.05664 0.93214 0.98574 0.19793 0.23799 0.03262 1.15909 0.83119 0.82009 0.74903 0.98641 1.13731 1.00734 0.15567 0.40400 0.20185 1.17435 0.81380 0.72135 0.58963 0.87937 0.87790 0.83511 0.04433 0.03366 -0.03894 1.17427 0.81414 0.71982 0.69373 0.87750 0.84934 0.94083 0.15454 0.04251 0.20042 1.17429 0.81415 0.72068 0.65552 0.88750 0.85440 0.91740 0.15168 0.04583 0.17289 1.17436 0.81401 0.72477 0.64589 0.87307 0.84528 0.91806 0.06039 0.12640 0.19783 1.17436 0.81417 0.72405 0.55237 0.87841 0.85655 0.86487 0.10163 0.01541 0.03949 1.17459 0.81388 0.78982 0.29276 0.81200 0.72464 0.92624 0.05088 0.15939 0.12956 1.17456 0.81387 0.78578 0.34264 0.87308 0.75034 0.84729 0.20007 0.12688 0.09968 1.17432 0.81418 0.71007 0.82878 0.89080 0.81494 0.93441 0.16412 0.16455 0.25642 1.17426 0.81434 0.72516 0.69614 0.91412 0.91542 0.87192 0.23048 0.23105 0.14381 1.17427 0.81429 0.72512 0.69757 0.90848 0.88051 0.90898 0.21818 0.17069 0.22527 1.17439 0.81440 0.78291 0.17888 0.83395 0.81756 0.88943 0.07831 0.14672 0.09016 1.17436 0.81429 0.72023 0.74727 0.89324 0.85370 0.88038 0.20886 0.08229 0.20713 1.17440 0.81410 0.76604 0.31195 0.80575 0.84003 0.92154 -0.07022 0.13742 -0.15054 1.17424 0.81440 0.72381 0.68490 0.92764 0.85246 0.92841 0.21658 0.11071 0.21862 1.17434 0.81412 0.74759 0.54956 0.90609 0.81468 0.90662 0.10995 0.23726 0.18612 1.17436 0.81406 0.75463 0.55539 0.94362 0.79299 0.88728 0.07310 0.21902 0.09686 1.17442 0.81416 0.75706 0.51515 0.90883 0.78809 0.90662 0.07143 0.22014 0.04214 1.17442 0.81411 0.75636 0.54019 0.90037 0.77661 0.92449 -0.01683 0.20249 0.14887 1.17441 0.81418 0.75509 0.53077 0.92432 0.78707 0.89422 0.14335 0.20081 0.02456 0.51233 0.26522 0.51156 0.25111 0.51487 0.28597 0.51222 0.26603 0.51388 0.25433 0.50854 0.22233 0.51647 0.28980 0.50856 0.20607 0.51153 0.20877 0.51372 0.26587 0.50933 0.27595 0.51121 0.28221 0.51173 0.27610 0.51149 0.27648 0.51005 0.28073 0.48693 0.19195 0.49774 0.20028 0.51283 0.24546 0.51104 0.23937 0.50842 0.25957 0.50849 0.26056 0.50889 0.27415 0.51575 0.26812 0.50229 0.16207 0.51556 0.25415 0.51485 0.25166 0.51514 0.25159 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.165729 -0.223587 -0.189238 -0.428955 -0.040448 -0.451972 0.069440 -0.467092 -0.394347 -0.380050 -0.021304 0.126246 -0.014195 -0.752580 -0.716706 -0.723357 0.193299 -0.581738 0.449535 -0.651776 -0.446326 -0.311311 -0.198049 -0.221073 -0.248796 0.222446 0.237331 0.199160 0.221744 0.231786 0.269134 0.193728 0.285371 0.279705 0.220407 0.214722 0.206572 0.212171 0.212027 0.209216 0.321118 0.301976 0.241713 0.249592 0.232008 0.230951 0.216960 0.216132 0.335640 0.230293 0.233485 0.233265 0.00000 1.53800944e+00 -1.19422191e+00 1.94648541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9092 -3.0354 4.9475 6.9981 -155.0415 -156.3565 -160.1859 -9.3740 6.3359 -6.8453 2.1532 0.8381 -2.9913 -9.3740 6.3359 -6.8453 377.6803 39.6944 54.5978 68.7026 18.4898 0.3973 132.0380 -2.3074 36.6158 2.9444 -9796.5381 -6611.3014 -1255.2375 66.2825 -256.3618 642.3619 71.9243 -118.3775 128.2467 -2864.7039 -1863.6230 -1360.4790 -86.0628 -76.2681 155.4708 0 -1451.5469238 5.851E-9 3.332E-6 1.6008279,0.6231178,-2.2239457,-6.9693072,4.7106199,-5.0892835 C01 [X(C19H27N3O2S1)] 1.5380094 -1.1942219 1.9464854 @ -0.000000803 0.000002205 -0.000002165 -0.000004045 0.000002836 -0.000003338 -0.000000533 0.000007259 -0.000005117 0.000002986 0.000000701 -0.000007780 -0.000000427 -0.000003664 0.000000508 0.000001138 -0.000002230 -0.000002239 0.000000147 0.000016690 0.000004745 0.000000300 -0.000007401 0.000001307 -0.000003365 -0.000002554 0.000002450 0.000000796 0.000004371 0.000000835 0.000002465 0.000002963 -0.000000679 -0.000000424 -0.000011692 0.000007184 -0.000000546 -0.000011326 -0.000002660 -0.000000302 -0.000003815 -0.000003109 0.000000631 -0.000001923 -0.000001718 -0.000000688 -0.000001119 -0.000001941 -0.000005657 0.000012940 0.000006742 0.000002488 0.000003079 0.000007578 -0.000002897 -0.000000991 0.000005481 -0.000001331 -0.000005627 0.000001523 0.000000377 -0.000000333 -0.000002428 0.000001709 0.000001623 -0.000006941 -0.000000307 -0.000002768 0.000001985 0.000001306 -0.000002272 -0.000000146 0.000001560 0.000000744 -0.000001971 0.000001151 0.000003205 -0.000000972 -0.000000411 0.000000348 -0.000002469 0.000000573 0.000002560 -0.000001267 0.000002494 -0.000000944 -0.000004142 -0.000001808 -0.000002743 0.000001803 -0.000000999 -0.000003780 -0.000000975 0.000001160 -0.000000784 -0.000001993 -0.000001013 0.000001269 0.000003434 0.000000334 0.000002581 0.000004893 -0.000000549 -0.000002887 -0.000000386 0.000002099 0.000000169 -0.000001705 -0.000001170 0.000001756 -0.000001097 0.000001562 0.000000246 0.000000195 -0.000000499 0.000001736 -0.000002073 0.000002658 0.000000766 -0.000003505 0.000000057 0.000000075 0.000000351 0.000000884 0.000000722 -0.000000908 0.000000551 0.000002500 0.000000813 0.000000889 -0.000000816 0.000001071 -0.000001947 0.000001146 0.000003890 -0.000000670 0.000001026 0.000001044 -0.000000430 0.000000472 0.000003152 -0.000001087 -0.000000419 0.000002030 0.000000421 -0.000002631 0.000002132 0.000000690 -0.000000555 0.000000466 -0.000000363 -0.000000865 -0.000001134 0.000000845 -0.000001847 -0.000000753 334.28719999999976 AuxInfo=1/0/N:20,15,16,18,25,23,24,21,22,9,8,10,14,11,19,12,13,17,7,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.2,23.1,24.1/rA:52SO1O1NN2NCCCCCC3C3CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s2s4s7;s3s5s7;s1s10;s11;s11;s4s5s6;s1;s6;s18;s19;s19;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s6;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000271656 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H27N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28719999999976 0 1 AuxInfo=1/0/N:20,15,16,18,25,23,24,21,22,9,8,10,14,11,19,12,13,17,7,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.2,23.1,24.1/rA:52SO1O1NN2NCCCCCC3C3CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s2s4s7;s3s5s7;s1s10;s11;s11;s4s5s6;s1;s6;s18;s19;s19;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s6;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7610.inp" -scrdir="/scratch/" chk=000271656-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 000271656 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000076 0.075314 0.023926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.778125e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2313.4089048329 312 720 312 97 97 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 C19H27N3O2S 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 0 334.28719999999976 AuxInfo=1/0/N:20,15,16,18,25,23,24,21,22,9,8,10,14,11,19,12,13,17,7,6,4,5,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.2,23.1,24.1/rA:52SO1O1NN2NCCCCCC3C3CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s2s4s7;s3s5s7;s1s10;s11;s11;s4s5s6;s1;s6;s18;s19;s19;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s6;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1895743 0.1201588 0.0838369 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108485 LenC2= 17738 LenP2D= 52926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.41D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 287 288 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1450.89136153911 -1449.97396646405 0.917395075057 -1450.97308876024 -0.999122296182 -1451.40010670187 -0.427017941632 -1451.43090108711 -0.030794385248 -1451.53891103998 -0.108009952865 -1451.54509352856 -0.006182488580 -1451.54607789025 -0.000984361690 -1451.54636591471 -0.000288024457 -1451.54641261880 -0.000046704093 -1451.54641693321 -0.000004314405 -1451.54679215960 -0.000375226390 -1451.54679759159 -0.000005431994 -1451.54679591644 0.000001675145 -1451.54679799603 -0.000002079586 -1451.54679805713 -0.000000061098 -1451.54679805952 -0.000000002395 -1451.54679805981 -0.000000000285 -1451.54679805989 -0.000000000078 -1451.54679805985 0.000000000040 -1451.54679806 20 1.445171356627e+03 -8.024698804516e+03 2.814571744996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.88D+02 1.81D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.27D+02 2.00D+00. 156 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 4.06D-01 6.49D-02. 156 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.48D-04 1.16D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 3.45D-08 2.12D-05. 8 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.31D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.60D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 731 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.916 -3.776 232.430 -5.039 21.174 218.163 592.023 -13.612 342.879 -23.178 79.982 480.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8264.500S 2018-03-15T17:45:02.000+01:00 -88.06997 -18.77084 -18.74784 -14.08074 -14.07793 -14.00427 -10.05460 -10.03591 -10.00799 -9.97487 -9.94516 -9.92785 -9.92663 -9.92455 -9.92332 -9.92085 -9.91746 -9.91653 -9.91097 -9.89545 -9.89338 -9.89249 -9.88060 -9.87182 -9.86957 -7.67071 -5.69415 -5.68957 -5.67945 -0.99231 -0.96110 -0.94518 -0.88049 -0.83786 -0.78772 -0.76473 -0.73164 -0.71788 -0.70397 -0.69097 -0.68397 -0.65012 -0.63298 -0.60980 -0.60171 -0.60030 -0.57491 -0.56302 -0.56151 -0.55439 -0.53032 -0.51822 -0.49908 -0.49428 -0.48887 -0.48357 -0.45190 -0.44564 -0.41985 -0.41490 -0.41068 -0.40898 -0.40287 -0.40031 -0.39312 -0.38855 -0.38632 -0.38020 -0.37682 -0.37040 -0.36751 -0.35352 -0.34899 -0.34210 -0.33969 -0.33309 -0.33128 -0.32602 -0.32340 -0.32062 -0.31677 -0.31446 -0.30377 -0.29953 -0.29427 -0.28663 -0.27007 -0.26921 -0.26770 -0.26293 -0.24809 -0.24217 -0.23962 -0.23101 -0.21323 -0.20672 -0.18460 -0.10012 -0.05267 -0.05043 -0.03725 0.00124 0.00400 0.01391 0.02894 0.05034 0.06916 0.07795 0.08714 0.08940 0.09097 0.09711 0.10398 0.10904 0.11871 0.12055 0.12342 0.12479 0.12693 0.13802 0.13963 0.14379 0.14621 0.14996 0.15275 0.15725 0.15976 0.16579 0.16690 0.16992 0.17245 0.17635 0.17750 0.18349 0.18701 0.18850 0.19498 0.19798 0.20256 0.20552 0.21100 0.21269 0.21986 0.22431 0.22829 0.23465 0.24191 0.24587 0.25514 0.25958 0.26384 0.26520 0.27091 0.27359 0.27555 0.28411 0.28653 0.29021 0.29403 0.29482 0.29895 0.30500 0.30761 0.31220 0.31840 0.32537 0.32781 0.33106 0.33642 0.34212 0.34435 0.34873 0.36056 0.36683 0.37107 0.37459 0.37569 0.37759 0.38369 0.38870 0.39411 0.39794 0.40581 0.41253 0.41909 0.42162 0.42758 0.42983 0.43398 0.43650 0.45409 0.45592 0.46801 0.47293 0.48137 0.48681 0.49489 0.50395 0.50674 0.51813 0.53731 0.54196 0.54317 0.54827 0.55815 0.56274 0.57300 0.58470 0.60447 0.61072 0.61148 0.61653 0.62190 0.64392 0.64755 0.67103 0.68507 0.69803 0.70348 0.72445 0.74186 0.75036 0.76266 0.78387 0.79394 0.81232 0.82114 0.83304 0.84469 0.85129 0.86668 0.86961 0.87763 0.88670 0.89451 0.89914 0.91058 0.92573 0.93850 0.95396 0.96144 0.96877 0.97940 0.99821 1.00089 1.00665 1.01590 1.03164 1.04046 1.05358 1.06267 1.06328 1.07097 1.08112 1.08427 1.09291 1.10377 1.11255 1.11852 1.12148 1.14346 1.15081 1.16631 1.17895 1.19437 1.20903 1.22502 1.24616 1.25864 1.27151 1.27884 1.29559 1.30981 1.33668 1.37222 1.37903 1.42848 1.43648 1.49881 1.51383 1.57864 1.75158 1.76936 5.15617 5.16771 5.27122 7.43371 22.27669 22.38136 22.43318 22.48823 22.51161 22.52843 22.53666 22.54624 22.59196 22.61357 22.61925 22.62876 22.64737 22.66120 22.66694 22.67603 22.69590 22.71155 22.75944 31.43728 31.48937 31.55178 41.56129 41.57905 191.67527 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.165811 -0.223660 -0.189318 -0.429029 -0.040514 -0.452109 0.068948 -0.466676 -0.394430 -0.379948 -0.021179 0.126485 -0.013929 -0.752382 -0.716685 -0.723297 0.193499 -0.581859 0.449640 -0.651762 -0.446193 -0.311541 -0.198100 -0.221006 -0.248822 0.222302 0.237234 0.199119 0.221690 0.231785 0.269111 0.193682 0.285313 0.279649 0.220359 0.214695 0.206574 0.212160 0.212003 0.209195 0.321100 0.301978 0.241750 0.249609 0.232007 0.230945 0.216962 0.216106 0.335681 0.230320 0.233447 0.233279 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 S O O N N N C C C C C C C C C C C C C C C C C C C 0.165811 -0.223660 -0.189318 -0.107930 -0.040514 -0.150131 0.068948 -0.007140 0.026379 0.120948 0.172504 0.126485 -0.013929 -0.187420 -0.075057 -0.089939 0.193499 -0.090500 0.449640 0.028153 -0.230086 0.024140 0.032220 0.012441 -0.015543 0.00000 -1.90926440e+00 7.40461371e-01 1.84019237e+00 3.58916265e+02 -3.77625949e+00 2.32430067e+02 -5.03899213e+00 2.11742164e+01 2.18163312e+02 -18.4438 -7.2950 -2.6347 -0.0014 -0.0011 -0.0010 8.8669 18.7131 20.4504 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 -4.3052 17.1817 20.3899 30.0878 31.8767 34.5801 48.2751 52.5003 68.8384 89.3189 106.0116 119.0629 124.8774 139.3432 163.4606 184.0372 187.5016 195.0287 206.0788 226.1359 234.6607 237.6291 241.0664 260.5903 264.1925 284.5060 302.9888 324.5796 360.8574 376.9466 407.9067 410.0654 422.6398 478.4043 486.3169 493.9430 509.9509 549.4414 562.6504 609.9706 621.6404 626.4004 638.9530 675.5778 679.9207 696.2995 703.3059 711.3155 732.6592 752.7580 759.2083 769.2224 788.8719 790.9360 816.0577 834.7499 845.0390 882.3578 912.2838 925.5027 933.4197 947.8018 953.2944 961.8675 977.5545 984.6208 993.9056 997.7000 1013.6741 1022.5398 1026.6265 1029.9618 1042.1420 1060.1162 1071.2957 1085.8009 1106.4663 1130.8678 1147.5706 1164.3548 1173.5249 1175.4935 1187.6184 1188.4432 1204.3188 1231.3087 1238.7927 1247.0820 1248.5684 1266.1671 1274.5339 1290.9191 1296.7436 1316.6967 1322.2461 1324.4750 1330.8145 1335.1936 1354.2121 1375.5281 1383.9670 1392.2355 1395.6458 1408.5584 1440.6253 1442.3779 1448.6527 1459.1132 1461.5549 1463.6926 1468.4544 1469.7061 1472.8532 1481.0635 1483.0533 1483.8494 1487.5142 1537.3697 1558.0370 1605.7530 1611.6552 1632.1046 1637.4797 2953.6459 2963.9776 2966.6753 2972.5955 2985.5537 2992.0332 3005.0342 3006.9992 3024.9783 3031.7925 3054.9903 3060.0037 3065.0563 3066.7071 3069.3257 3070.5171 3076.9486 3079.5010 3097.9844 3104.1618 3107.3986 3136.6876 3148.9955 3168.5381 3188.1152 3489.0420 3524.1267 5.1287 3.7854 2.8023 2.3177 2.6747 3.7867 3.9893 5.0833 4.7713 4.7799 7.0608 4.2862 2.7113 6.2103 5.9050 2.8763 3.7951 2.8737 1.0958 1.9174 1.1322 1.4147 3.5942 3.6415 4.7031 4.2050 3.8355 3.1883 3.5643 3.1536 2.9415 3.5459 2.5894 2.1857 9.4205 2.8604 5.0239 2.1861 4.3889 6.5228 3.8975 6.2116 1.4172 5.5728 9.2315 2.0502 3.1427 4.7126 2.3285 2.5869 1.3846 1.6757 1.3858 2.3687 2.9932 3.9341 1.2751 2.2705 1.1899 1.4055 2.5190 1.5130 2.7104 1.6531 1.3466 6.0431 3.5620 2.0583 1.3057 1.7651 2.0224 1.3953 2.9668 3.1708 2.4569 1.6375 2.5133 2.0798 2.3904 2.7035 1.0827 1.8097 1.7109 1.2277 2.6140 1.5437 1.2924 1.3105 1.8048 1.2666 1.2926 1.6799 1.3646 1.3525 1.4510 1.4238 1.3717 1.3500 1.4990 1.2127 4.1179 1.2167 1.2048 2.5691 1.0846 2.3781 1.0934 1.0878 1.0807 1.0927 1.0446 1.0392 1.0670 1.0544 2.3432 1.0486 1.0509 2.6454 5.9934 4.5979 5.6155 4.2378 11.1879 1.0827 1.0548 1.0389 1.0369 1.0354 1.0600 1.0564 1.0595 1.0996 1.0591 1.1019 1.0996 1.1002 1.1057 1.0991 1.0991 1.1023 1.0988 1.1034 1.0893 1.1057 1.0867 1.0931 1.0995 1.0961 1.0771 1.0758 0.0001 0.0007 0.0007 0.0012 0.0016 0.0027 0.0055 0.0083 0.0133 0.0225 0.0468 0.0358 0.0249 0.0710 0.0930 0.0574 0.0786 0.0644 0.0274 0.0578 0.0367 0.0471 0.1231 0.1457 0.1934 0.2005 0.2075 0.1979 0.2735 0.2640 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