Gaussian 09 GINC-KIMIK2028 CBGUSER 000201933 EM64L-G09RevD.01 8-Nov-2017 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 354.31989999999973 0 1 AuxInfo=1/0/N:21,27,19,20,25,26,15,16,17,23,24,7,8,13,9,10,18,12,14,22,11,6,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,26.1/rA:54SO1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s2s5s6;s3s5;s4;s3;s13;s14;s14;s1s15;s16;s17;s19s20;s1;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s5;s13;s13;s15;s15;s16;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-825.inp" -scrdir="/scratch/" chk=000201933.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 000201933 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 18 22 11 6 12 14 9 10 13 11 12 38 7 8 11 9 28 29 10 30 31 32 33 34 35 36 37 15 39 40 16 17 18 41 42 19 43 20 44 45 46 21 47 21 48 49 23 24 25 50 26 51 27 52 27 53 54 1.8177 1.7608 1.2118 1.5102 1.5054 1.4292 1.5014 1.501 1.5016 1.3974 1.4828 1.0096 1.5403 1.5394 1.5589 1.5364 1.1058 1.1107 1.536 1.1153 1.1062 1.1126 1.1151 1.1157 1.1106 1.1171 1.1179 1.5415 1.1116 1.1115 1.4099 1.4137 1.5222 1.108 1.1115 1.3971 1.0868 1.392 1.0948 1.107 1.111 1.396 1.0902 1.4003 1.091 1.0867 1.3948 1.4006 1.3996 1.0948 1.397 1.0899 1.3977 1.0904 1.4003 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 18 6 6 12 9 9 10 11 11 12 3 3 3 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 4 4 4 7 7 32 4 4 4 8 8 34 2 2 5 3 3 3 5 5 36 4 4 4 15 15 39 3 3 16 13 13 13 18 18 41 14 14 19 14 14 20 1 1 1 15 15 45 16 16 21 17 17 21 19 19 20 1 1 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 12 14 14 10 13 13 12 38 38 7 8 11 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 5 6 6 5 36 37 36 37 37 15 39 40 39 40 40 16 17 17 18 41 42 41 42 42 19 43 43 20 44 44 15 45 46 45 46 46 21 47 47 21 48 48 20 49 49 23 24 24 25 50 50 26 51 51 27 52 52 27 53 53 26 54 54 106.0243 109.5266 120.7214 117.8341 109.8799 110.7376 110.9668 112.9485 124.7301 121.39 113.8956 108.8942 103.5615 111.4653 108.6717 110.0441 111.1165 110.8895 109.9715 109.9671 108.8656 105.8795 111.2726 108.8343 110.6641 109.6423 110.3626 105.9082 109.4686 108.2699 112.5935 109.3242 109.816 107.2923 109.0737 112.7604 108.5121 109.7708 109.3032 107.3547 123.1111 128.85 108.0151 104.4895 107.8833 113.3761 111.6559 110.1074 109.2774 109.3932 112.9088 109.1364 109.6841 109.5176 106.1182 121.7518 118.793 119.2357 111.3537 109.3345 109.3969 110.5196 110.6392 105.4188 119.8492 121.1291 119.0214 120.0386 119.9921 119.9584 110.5783 106.2385 110.4976 111.8113 110.9374 106.6137 120.8039 119.3321 119.8636 120.659 119.5489 119.7919 119.4121 120.4113 120.1761 123.6385 115.1374 121.2203 119.1179 121.2367 119.6454 119.1196 120.9236 119.9568 120.3349 119.7378 119.9267 120.2632 119.7893 119.9475 119.943 120.0755 119.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 22 22 22 18 18 12 12 12 14 14 14 6 6 6 14 14 14 6 6 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 38 38 11 11 11 38 38 38 3 3 3 8 8 8 11 11 11 3 3 3 7 7 7 11 11 11 3 3 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 39 39 39 40 40 40 3 3 17 17 3 3 16 16 13 13 13 41 41 41 42 42 42 14 14 43 43 14 14 44 44 16 16 47 47 17 17 48 48 1 1 24 24 1 1 23 23 22 22 50 50 22 22 51 51 23 23 52 52 24 24 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 18 18 22 22 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 15 45 46 23 24 7 8 11 7 8 11 5 36 37 5 36 37 16 17 16 17 7 32 33 7 32 33 8 34 35 8 34 35 15 39 40 15 39 40 2 6 2 6 3 36 37 3 36 37 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 5 2 5 2 5 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 18 41 42 18 41 42 18 41 42 19 43 19 43 20 44 20 44 1 45 46 1 45 46 1 45 46 21 47 21 47 21 48 21 48 20 49 20 49 19 49 19 49 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 54 -83.0635 155.4219 40.1567 -2.6837 178.0217 -105.5667 129.3562 12.2777 36.3419 -88.7352 154.1863 -9.8574 -128.7972 110.0452 -153.007 88.0531 -33.1044 -138.6681 46.758 0.2218 -174.3521 -63.475 177.4262 58.974 173.5843 54.4855 -63.9667 63.5909 -58.6308 -177.421 -173.6035 64.1748 -54.6154 -79.9681 42.4734 160.2262 157.7235 -79.835 37.9178 -177.0456 4.5872 -8.0063 173.6265 3.1131 119.4637 -118.9603 -166.3393 -49.9886 71.5874 -174.9181 62.452 -54.3108 -51.222 -173.8518 69.3853 70.2194 -52.4104 -169.1732 178.1323 57.2061 -58.7806 51.6459 -69.2803 174.733 -68.9944 170.0794 54.0928 171.5069 -10.2492 -67.07 111.1738 55.2376 -126.5186 56.8038 175.2491 -67.2877 179.9648 -61.5899 55.8733 -64.4541 53.9912 171.4544 -57.3781 66.6278 -175.8722 63.073 -172.9211 -55.4211 179.3622 -56.6319 60.8681 -71.1144 166.4712 51.4939 164.5371 42.1227 -72.8546 48.4568 -73.9576 171.0651 -174.2969 5.863 0.2536 -179.5865 174.7228 -4.0698 0.01 -178.7827 163.1852 -78.6519 40.2202 -75.086 43.0768 161.949 41.2943 159.4571 -81.6707 -0.4616 179.7511 179.3818 -0.4054 -0.0718 -179.9104 178.7212 -1.1174 0.3987 -179.8445 -179.8152 -0.0584 -0.13 -179.8875 179.7082 -0.0492 -178.8477 1.2462 0.4056 -179.5005 179.1056 -0.8242 -0.2077 179.8625 -0.328 179.3913 179.5796 -0.701 -0.0701 179.9981 179.8604 -0.0714 0.0575 -179.9587 -179.6613 0.3225 0.1438 -179.84 -179.9245 0.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 24310 NPrTT= 121925 LenC2= 21100 LenP2D= 64583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.52D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00259 0.00403 0.00466 0.00526 0.00596 0.00643 0.00711 0.00765 0.01011 0.01133 0.01621 0.01771 0.01823 0.01878 0.01993 0.02040 0.02059 0.02074 0.02088 0.02094 0.02101 0.02105 0.02106 0.02108 0.02112 0.02118 0.02129 0.02135 0.02153 0.02187 0.02548 0.03272 0.03460 0.03751 0.03938 0.04050 0.04207 0.04414 0.04851 0.04857 0.04920 0.05029 0.05270 0.05522 0.05561 0.05799 0.05834 0.06263 0.06833 0.07005 0.07252 0.08095 0.08301 0.08384 0.08405 0.08487 0.08867 0.08949 0.09161 0.09247 0.09432 0.10916 0.11741 0.12156 0.12485 0.12995 0.13999 0.14403 0.15752 0.15816 0.15962 0.15996 0.16000 0.16000 0.16004 0.16014 0.16025 0.16050 0.16105 0.16292 0.16551 0.17975 0.19755 0.21767 0.21862 0.21954 0.22000 0.22004 0.22475 0.22784 0.23326 0.23807 0.23903 0.24558 0.24727 0.25130 0.26141 0.26401 0.27099 0.27457 0.27666 0.28373 0.28843 0.29024 0.30323 0.30770 0.31093 0.31330 0.31459 0.31695 0.31732 0.32039 0.32081 0.32202 0.32348 0.32386 0.32436 0.32506 0.32538 0.32654 0.32748 0.32860 0.32909 0.32977 0.33018 0.33111 0.33151 0.34202 0.34436 0.34694 0.34778 0.34789 0.34814 0.34954 0.35077 0.35188 0.35299 0.40066 0.40184 0.41649 0.41743 0.42800 0.43513 0.44821 0.44943 0.45307 0.45679 0.45848 0.45899 0.45995 0.46470 0.46599 0.48908 0.63393 0.92402 RFO step: Lambda=-1.33121746D-07. 1 2 0.00100513 0.00000034 0.00000016 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3.56767 3.47509 2.38472 2.82439 2.78805 2.65574 2.81760 2.81666 2.81704 2.61065 2.75984 1.92665 2.95458 2.95426 2.93588 2.91195 2.09096 2.08252 2.91365 2.08344 2.09089 2.08848 2.10811 2.10668 2.09029 2.10254 2.10329 2.92266 2.11124 2.09347 2.70554 2.70446 2.90944 2.09114 2.08887 2.66386 2.06782 2.66241 2.06338 2.08693 2.08440 2.66885 2.07177 2.67157 2.07152 2.06820 2.67726 2.68244 2.67485 2.07185 2.66630 2.07144 2.66959 2.07201 2.67488 2.07102 2.06970 1.79718 1.96799 2.23121 2.08356 1.91201 1.94424 1.96015 2.00464 2.12776 2.15077 1.96057 1.96159 1.78135 1.94863 1.90114 1.90172 1.97154 1.90414 1.90300 1.91184 1.90254 1.86793 1.97167 1.90324 1.90313 1.89975 1.91352 1.86977 1.93826 1.90074 1.93050 1.89396 1.91772 1.88130 1.92976 1.94338 1.89197 1.91633 1.89607 1.88501 2.19027 2.21282 1.88010 1.79061 1.94971 1.94963 1.94558 1.94517 1.88356 1.95368 1.94175 1.88660 1.91619 1.90331 1.85929 2.08589 2.14996 2.04734 1.93755 1.91659 1.91454 1.91331 1.92151 1.85874 2.11415 2.10555 2.06349 2.10856 2.11363 2.06097 1.98872 1.80662 1.89415 1.94094 1.94023 1.88622 2.11267 2.07516 2.09535 2.11857 2.06871 2.09591 2.06508 2.10973 2.10838 2.17102 2.02190 2.09004 2.08742 2.11447 2.08130 2.09651 2.09240 2.09428 2.10924 2.08196 2.09197 2.10154 2.08328 2.09836 2.08158 2.10009 2.10151 -1.35966 2.81313 0.81218 -0.10419 3.06046 -2.02230 2.04586 0.01121 1.08744 -1.12758 3.12095 -0.01306 -2.09905 2.07240 -3.12579 1.07141 -1.04033 -3.11720 0.02411 -0.00931 3.13200 -1.10418 3.09437 1.02995 2.99954 0.91491 -1.14951 1.10992 -1.02546 -3.09662 -3.00306 1.14475 -0.92641 -1.43929 0.71182 2.74741 2.69164 -1.44043 0.59516 3.13792 -0.00344 0.00107 -3.14029 0.01002 2.09888 -2.07855 -3.13638 -1.04752 1.05824 -2.98536 1.16712 -0.86732 -0.76341 -2.89411 1.35463 1.33753 -0.79317 -2.82762 2.99483 0.88009 -1.15613 0.77343 -1.34131 2.90566 -1.32717 2.84127 0.80506 3.13718 -0.00464 -1.06992 2.07144 1.05969 -2.08214 0.93589 3.02457 -1.20564 3.06226 -1.13224 0.92073 -1.18241 0.90627 2.95925 -0.95276 1.19836 -3.02692 1.16396 -2.96809 -0.91019 -3.07915 -0.92802 1.12988 -1.27392 2.89068 0.85361 2.84379 0.72520 -1.31187 0.81277 -1.30582 2.94030 3.13892 -0.00361 -0.00241 3.13825 -3.13633 0.01331 0.00498 -3.12856 2.91133 -1.33817 0.76442 -1.25134 0.78234 2.88493 0.78788 2.82156 -1.35904 -0.00164 3.14074 3.14087 0.00007 -0.00362 3.13629 3.13017 -0.01311 0.00313 -3.13935 -3.13927 0.00144 -0.00052 -3.14123 -3.14040 0.00207 -3.10688 0.03472 0.01081 -3.13077 3.11114 -0.02678 -0.00853 3.13672 -0.00640 3.12878 3.13518 -0.01283 0.00173 -3.13891 3.13965 -0.00098 -0.00038 3.14054 -3.13553 0.00540 0.00274 -3.13819 -3.13983 0.00243 0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 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0.00000 -0.00004 0.00003 -0.00005 0.00001 -0.00018 0.00012 -0.00003 -0.00009 0.00005 -0.00002 0.00003 -0.00004 0.00002 -0.00004 0.00005 0.00009 -0.00004 -0.00005 -0.00004 -0.00001 -0.00003 -0.00003 -0.00007 0.00007 0.00003 0.00002 0.00004 0.00012 -0.00009 -0.00012 -0.00001 0.00008 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00002 0.00009 -0.00011 -0.00004 -0.00008 0.00014 0.00013 -0.00016 0.00001 0.00023 0.00006 -0.00023 -0.00004 -0.00009 0.00005 0.00010 -0.00009 0.00000 0.00008 -0.00006 0.00001 0.00009 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00022 0.00021 0.00009 -0.00011 0.00000 0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00003 -0.00010 0.00011 -0.00001 0.00005 -0.00010 0.00005 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00010 0.00011 0.00008 0.00017 0.00050 0.00052 0.00056 -0.00030 -0.00027 -0.00023 -0.00029 -0.00038 -0.00043 0.00043 0.00034 0.00029 0.00072 0.00061 -0.00012 -0.00023 0.00007 0.00012 0.00001 0.00032 0.00038 0.00026 0.00009 0.00008 0.00005 -0.00006 -0.00007 -0.00010 -0.00097 -0.00081 -0.00085 -0.00078 -0.00062 -0.00066 -0.00001 0.00051 -0.00001 0.00051 -0.00016 -0.00021 -0.00022 -0.00016 -0.00021 -0.00022 0.00009 0.00007 0.00004 0.00008 0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00007 0.00001 0.00004 0.00005 -0.00001 0.00002 0.00007 0.00002 0.00005 -0.00009 -0.00063 -0.00001 -0.00054 -0.00007 -0.00060 -0.00011 -0.00001 0.00000 0.00000 0.00009 0.00010 -0.00006 0.00003 0.00004 -0.00017 -0.00018 -0.00018 -0.00018 -0.00019 -0.00018 -0.00009 -0.00010 -0.00010 0.00024 0.00011 0.00013 0.00003 -0.00011 -0.00008 0.00004 -0.00009 -0.00007 -0.00001 0.00009 0.00009 0.00020 0.00010 -0.00045 -0.00001 -0.00056 0.00038 0.00018 0.00016 0.00042 0.00022 0.00021 0.00040 0.00020 0.00018 -0.00002 0.00005 -0.00013 -0.00005 -0.00015 -0.00009 0.00039 0.00045 -0.00013 0.00005 -0.00021 -0.00003 0.00022 0.00004 0.00016 -0.00002 0.00025 0.00032 0.00016 0.00023 -0.00036 -0.00028 -0.00028 -0.00020 0.00006 -0.00010 -0.00002 -0.00017 0.00018 0.00016 0.00010 0.00008 -0.00015 -0.00004 0.00000 0.00012 0.00003 -0.00008 0.00005 -0.00006 3.56774 3.47508 2.38473 2.82450 2.78801 2.65583 2.81759 2.81662 2.81709 2.61071 2.75980 1.92670 2.95459 2.95425 2.93589 2.91194 2.09100 2.08250 2.91361 2.08344 2.09092 2.08843 2.10811 2.10673 2.09027 2.10250 2.10319 2.92266 2.11129 2.09347 2.70555 2.70444 2.90946 2.09114 2.08886 2.66382 2.06789 2.66242 2.06341 2.08690 2.08443 2.66896 2.07178 2.67157 2.07153 2.06822 2.67725 2.68250 2.67485 2.07185 2.66632 2.07145 2.66962 2.07202 2.67493 2.07103 2.06972 1.79683 1.96799 2.23117 2.08359 1.91195 1.94425 1.95998 2.00476 2.12773 2.15069 1.96062 1.96157 1.78138 1.94859 1.90116 1.90168 1.97158 1.90422 1.90297 1.91178 1.90250 1.86793 1.97164 1.90321 1.90306 1.89982 1.91355 1.86979 1.93830 1.90086 1.93040 1.89383 1.91771 1.88137 1.92977 1.94335 1.89200 1.91635 1.89602 1.88503 2.19029 2.21291 1.87999 1.79057 1.94963 1.94978 1.94571 1.94502 1.88357 1.95391 1.94181 1.88637 1.91615 1.90322 1.85934 2.08599 2.14987 2.04733 1.93763 1.91653 1.91455 1.91340 1.92137 1.85874 2.11415 2.10555 2.06349 2.10859 2.11361 2.06096 1.98875 1.80640 1.89436 1.94103 1.94012 1.88622 2.11268 2.07511 2.09540 2.11856 2.06872 2.09590 2.06505 2.10978 2.10836 2.17091 2.02201 2.09003 2.08747 2.11437 2.08135 2.09649 2.09240 2.09430 2.10921 2.08194 2.09202 2.10154 2.08329 2.09836 2.08160 2.10008 2.10151 -1.35958 2.81323 0.81229 -0.10411 3.06063 -2.02181 2.04638 0.01177 1.08714 -1.12786 3.12072 -0.01335 -2.09942 2.07197 -3.12536 1.07175 -1.04004 -3.11648 0.02472 -0.00943 3.13176 -1.10412 3.09449 1.02996 2.99986 0.91529 -1.14925 1.11001 -1.02538 -3.09657 -3.00312 1.14468 -0.92651 -1.44026 0.71101 2.74657 2.69086 -1.44105 0.59450 3.13791 -0.00293 0.00106 -3.13978 0.00987 2.09867 -2.07877 -3.13654 -1.04773 1.05801 -2.98527 1.16719 -0.86728 -0.76333 -2.89406 1.35466 1.33755 -0.79318 -2.82765 2.99490 0.88010 -1.15608 0.77348 -1.34132 2.90568 -1.32709 2.84129 0.80510 3.13709 -0.00527 -1.06993 2.07090 1.05962 -2.08274 0.93578 3.02455 -1.20564 3.06226 -1.13215 0.92084 -1.18247 0.90630 2.95929 -0.95293 1.19818 -3.02710 1.16379 -2.96828 -0.91038 -3.07924 -0.92812 1.12978 -1.27368 2.89078 0.85373 2.84382 0.72510 -1.31195 0.81281 -1.30591 2.94022 3.13890 -0.00352 -0.00231 3.13845 -3.13623 0.01286 0.00497 -3.12913 2.91171 -1.33799 0.76458 -1.25092 0.78256 2.88513 0.78828 2.82176 -1.35885 -0.00166 3.14080 3.14074 0.00002 -0.00377 3.13620 3.13055 -0.01266 0.00299 -3.13930 -3.13948 0.00141 -0.00030 -3.14119 -3.14024 0.00205 -3.10663 0.03505 0.01097 -3.13053 3.11078 -0.02707 -0.00881 3.13652 -0.00635 3.12868 3.13516 -0.01300 0.00191 -3.13874 3.13975 -0.00090 -0.00054 3.14050 -3.13553 0.00552 0.00277 -3.13827 -3.13977 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.003317 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.824069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 18 22 11 6 12 14 9 10 13 11 12 38 7 8 11 9 28 29 10 30 31 32 33 34 35 36 37 15 39 40 16 17 18 41 42 19 43 20 44 45 46 21 47 21 48 49 23 24 25 50 26 51 27 52 27 53 54 1.8879 1.8389 1.2619 1.4946 1.4754 1.4054 1.491 1.4905 1.4907 1.3815 1.4604 1.0195 1.5635 1.5633 1.5536 1.5409 1.1065 1.102 1.5418 1.1025 1.1065 1.1052 1.1156 1.1148 1.1061 1.1126 1.113 1.5466 1.1172 1.1078 1.4317 1.4311 1.5396 1.1066 1.1054 1.4097 1.0942 1.4089 1.0919 1.1044 1.103 1.4123 1.0963 1.4137 1.0962 1.0944 1.4167 1.4195 1.4155 1.0964 1.4109 1.0962 1.4127 1.0965 1.4155 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 18 6 6 12 9 9 10 11 11 12 3 3 3 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 4 4 4 7 7 32 4 4 4 8 8 34 2 2 5 3 3 3 5 5 36 4 4 4 15 15 39 3 3 16 13 13 13 18 18 41 14 14 19 14 14 20 1 1 1 15 15 45 16 16 21 17 17 21 19 19 20 1 1 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 12 14 14 10 13 13 12 38 38 7 8 11 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 5 6 6 5 36 37 36 37 37 15 39 40 39 40 40 16 17 17 18 41 42 41 42 42 19 43 43 20 44 44 15 45 46 45 46 46 21 47 47 21 48 48 20 49 49 23 24 24 25 50 50 26 51 51 27 52 52 27 53 53 26 54 54 102.9711 112.7576 127.839 119.3792 109.55 111.3965 112.3085 114.8575 121.9116 123.2303 112.3325 112.3908 102.0637 111.6484 108.9271 108.9606 112.9608 109.099 109.0339 109.5402 109.0073 107.0247 112.9684 109.0478 109.0413 108.8474 109.6367 107.1299 111.0544 108.9044 110.6094 108.5159 109.8774 107.7903 110.5672 111.3473 108.4017 109.7978 108.6369 108.0033 125.493 126.7853 107.7216 102.5944 111.7104 111.7058 111.4737 111.4503 107.9199 111.9375 111.2538 108.0941 109.7897 109.0517 106.5295 119.5127 123.1835 117.3038 111.0133 109.8123 109.6949 109.6244 110.0943 106.4981 121.1318 120.6389 118.2292 120.8116 121.1021 118.0848 113.945 103.5116 108.5267 111.2077 111.1669 108.0724 121.047 118.898 120.055 121.385 118.5282 120.0867 118.3201 120.8784 120.8015 124.3902 115.8465 119.7503 119.6002 121.15 119.2497 120.121 119.8855 119.9931 120.8507 119.2875 119.8608 120.4092 119.3634 120.2274 119.2659 120.3262 120.4079 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 22 22 22 18 18 12 12 12 14 14 14 6 6 6 14 14 14 6 6 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 38 38 11 11 11 38 38 38 3 3 3 8 8 8 11 11 11 3 3 3 7 7 7 11 11 11 3 3 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 39 39 39 40 40 40 3 3 17 17 3 3 16 16 13 13 13 41 41 41 42 42 42 14 14 43 43 14 14 44 44 16 16 47 47 17 17 48 48 1 1 24 24 1 1 23 23 22 22 50 50 22 22 51 51 23 23 52 52 24 24 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 18 18 22 22 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 15 45 46 23 24 7 8 11 7 8 11 5 36 37 5 36 37 16 17 16 17 7 32 33 7 32 33 8 34 35 8 34 35 15 39 40 15 39 40 2 6 2 6 3 36 37 3 36 37 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 5 2 5 2 5 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 18 41 42 18 41 42 18 41 42 19 43 19 43 20 44 20 44 1 45 46 1 45 46 1 45 46 21 47 21 47 21 48 21 48 20 49 20 49 19 49 19 49 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 -77.9027 161.1806 46.5344 -5.9698 175.3512 -115.8694 117.219 0.6423 62.3058 -64.6059 178.8175 -0.7485 -120.2665 118.7397 -179.0947 61.3873 -59.6065 -178.6023 1.3813 -0.5334 179.4501 -63.2651 177.2945 59.0116 171.861 52.4206 -65.8623 63.5936 -58.7543 -177.4233 -172.0625 65.5895 -53.0795 -82.4654 40.7843 157.4152 154.2195 -82.5308 34.1 179.7897 -0.1973 0.0614 -179.9256 0.5743 120.2572 -119.0919 -179.7014 -60.0185 60.6324 -171.0485 66.8713 -49.6939 -43.74 -165.8202 77.6145 76.635 -45.4452 -162.0105 171.5914 50.4254 -66.2412 44.3144 -76.8516 166.4818 -76.041 162.793 46.1264 179.7474 -0.2658 -61.3019 118.6849 60.7156 -119.2976 53.6225 173.2951 -69.0781 175.4548 -64.8726 52.7542 -67.747 51.9255 169.5523 -54.5892 68.6612 -173.4297 66.6903 -170.0593 -52.1502 -176.4222 -53.1718 64.7373 -72.9901 165.6237 48.908 162.9371 41.551 -75.1647 46.5683 -74.8178 168.4665 179.8466 -0.2071 -0.1379 179.8084 -179.6984 0.7626 0.2855 -179.2535 166.807 -76.6716 43.7978 -71.6966 44.8247 165.2941 45.1422 161.6635 -77.8671 -0.094 179.9514 179.9585 0.0038 -0.2072 179.6964 179.3453 -0.7511 0.1791 -179.8714 -179.8668 0.0827 -0.0296 -179.9792 -179.9317 0.1187 -178.0112 1.9896 0.6194 -179.3798 178.2554 -1.5346 -0.4889 179.721 -0.3669 179.2657 179.6323 -0.7351 0.0988 -179.8461 179.8887 -0.0562 -0.022 179.9398 -179.6526 0.3093 0.1568 -179.805 -179.8988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.9962 -6.5033 3.6620 -8.1174 4.4553 0.1824 7.9962 -6.5033 237.8446 -81.9421 40.1841 4.3260 37.5568 85.5934 53.6875 8.4205 38.3210 26.2022 -8390.3735 -4990.5365 -1677.2533 -60.7022 -609.0387 -546.8433 562.3295 -633.1368 599.7166 -2150.2644 -1675.2529 -1011.3112 147.7959 -183.7203 -161.4956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.31989999999973 AuxInfo=1/0/N:21,27,19,20,25,26,15,16,17,23,24,7,8,13,9,10,18,12,14,22,11,6,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,26.1/rA:54SO1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s2s5s6;s3s5;s4;s3;s13;s14;s14;s1s15;s16;s17;s19s20;s1;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s5;s13;s13;s15;s15;s16;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2266939 0.1248659 0.0896731 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= 323 323 323 323 323 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 121925 LenC2= 20876 LenP2D= 63453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.52D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 321 321 321 321 321 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1490.00356813745 -1490.01654805038 -0.012979912930 -1490.35858162171 -0.342033571326 -1490.05644370493 0.302137916779 -1490.46896919500 -0.412525490067 -1490.50027635360 -0.031307158598 -1490.50242050935 -0.002144155755 -1490.50253927287 -0.000118763519 -1490.50255645676 -0.000017183886 -1490.50286078307 -0.000304326315 -1490.50287450612 -0.000013723052 -1490.50287235150 0.000002154625 -1490.50287515730 -0.000002805806 -1490.50287524068 -0.000000083374 -1490.50287524352 -0.000000002847 -1490.50287524395 -0.000000000423 -1490.50287524392 0.000000000027 -1490.50287524391 0.000000000005 -1490.50287524 18 1.484724389813e+03 -8.864407794089e+03 3.200515688741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. 1.50079574e+00 1.40916680e-01 4.45552219e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038411324 0.000364863 -0.020036007 -0.027500145 0.065756262 -0.015723294 0.000949938 0.011142532 0.023091744 0.001712742 0.015472862 -0.002696474 -0.008114903 -0.034252932 -0.011058198 0.012571402 -0.002847706 -0.003211430 -0.009274391 -0.005352496 0.004371125 -0.004159087 -0.000376163 -0.010931362 -0.007004040 -0.002985570 0.000038921 -0.002936848 -0.002675226 -0.004585712 0.034662864 -0.056001370 0.020191231 0.002218876 0.001844736 -0.003260322 -0.000764615 -0.005421589 0.000711610 0.009707112 0.017400147 -0.009842853 0.002941801 0.013496442 0.004398896 0.004030916 0.002020293 0.002186722 -0.004699244 0.002600631 -0.006005305 0.016009074 0.002840222 -0.009637893 0.004115130 -0.005317054 0.008145833 -0.007603900 -0.004758479 -0.005863100 -0.002374644 -0.011450378 0.001428769 0.002833700 0.000407225 0.000954540 0.012760384 0.004462625 -0.001686513 -0.006289664 -0.006179975 0.005624153 0.008867561 0.000175683 0.002090879 -0.006176107 -0.005015454 0.003851251 0.005305520 -0.007164126 0.008254536 0.001771367 0.001693371 0.000636720 0.002077250 0.004853739 -0.001268965 0.000333788 0.012007396 0.000151556 0.000971672 0.001253476 0.002305587 0.005015460 -0.000112195 -0.001704382 -0.000884688 0.000051633 -0.003429145 -0.002721427 -0.001588240 0.000958891 -0.000769621 -0.000728051 0.002820309 -0.002273803 0.001389956 0.005752425 -0.000563873 0.002622635 -0.005014083 0.002752390 0.008989501 0.002261825 0.002921176 0.001827176 0.002377313 0.001189461 -0.002131841 0.002223840 -0.000784532 -0.001384092 -0.000793176 0.000205779 -0.000194331 -0.004310764 0.003529802 0.000478887 0.001968216 0.001241141 -0.005864473 0.003351052 -0.001246999 -0.000225482 0.002577137 -0.003700965 0.002412321 0.001444840 0.001741561 -0.001959669 0.003138963 -0.002280284 -0.001032885 -0.002025180 -0.000927820 -0.005617844 0.000657623 0.000623492 0.000622419 0.000002834 -0.003727422 0.000777608 -0.001611178 0.002997014 -0.000169974 0.000723317 -0.003213315 -0.002976056 0.002307796 0.002345288 -0.003180990 0.003694881 0.065756262 0.010434786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1490.52870119604 -1490.52868991356 0.000011282480 -1490.52880950675 -0.000119593184 -1490.52882292411 -0.000013417358 -1490.52881906914 0.000003854971 -1490.52882481851 -0.000005749373 -1490.52882496997 -0.000000151457 -1490.52882497140 -0.000000001437 -1490.52882497179 -0.000000000388 -1490.52882497193 -0.000000000136 -1490.52882497196 -0.000000000034 -1490.52882497 11 1.483837538660e+03 -8.755292415127e+03 3.146345430183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.013865 -9.991897 -9.968949 -9.953435 -9.932988 -9.922570 -9.921935 -9.917962 -9.916837 -9.904281 -9.904088 -9.903846 -9.903345 -9.902291 -9.901971 -9.901906 -9.901759 -9.900553 -9.899053 -9.898380 -9.898171 -9.893834 -7.680157 -5.703495 -5.698193 -5.689523 -0.965931 -0.910954 -0.845714 -0.837118 -0.776815 -0.767136 -0.742050 -0.727869 -0.692073 -0.688608 -0.678662 -0.671049 -0.670070 -0.656953 -0.633670 -0.604913 -0.586067 -0.576193 -0.562558 -0.544411 -0.540253 -0.528991 -0.526117 -0.512845 -0.501029 -0.485686 -0.458412 -0.457614 -0.452373 -0.446382 -0.439417 -0.427821 -0.419363 -0.411006 -0.407545 -0.399151 -0.398297 -0.394029 -0.391259 -0.385950 -0.378709 -0.373907 -0.370142 -0.366770 -0.359804 -0.352714 -0.351226 -0.349649 -0.342141 -0.331099 -0.327831 -0.323272 -0.314708 -0.311560 -0.309659 -0.306518 -0.303241 -0.296497 -0.294487 -0.291350 -0.285451 -0.266680 -0.257525 -0.245819 -0.233516 -0.223538 -0.221228 -0.215529 -0.178144 -0.172089 -0.167919 -0.036300 -0.034567 -0.033681 -0.029221 -0.019618 0.014095 0.032812 0.040594 0.053175 0.071378 0.074782 0.082301 0.089202 0.090988 0.094214 0.098459 0.102496 0.111216 0.113225 0.114260 0.116609 0.125774 0.127896 0.129782 0.133314 0.137026 0.140285 0.143278 0.148266 0.148632 0.150261 0.154565 0.159610 0.162823 0.163897 0.168089 0.169710 0.180658 0.183656 0.187329 0.194222 0.197893 0.208579 0.211248 0.216812 0.217819 0.221406 0.225979 0.231045 0.238100 0.239867 0.246796 0.251434 0.251820 0.262991 0.265291 0.268424 0.279241 0.279597 0.286215 0.288656 0.292059 0.297734 0.300486 0.304812 0.308277 0.322759 0.326150 0.330824 0.338824 0.341019 0.347634 0.352180 0.354705 0.356031 0.362244 0.364069 0.368861 0.372693 0.374597 0.377471 0.379525 0.386563 0.390342 0.395196 0.403391 0.404988 0.407658 0.412377 0.415868 0.420408 0.423081 0.424598 0.427833 0.432733 0.434381 0.440836 0.446543 0.452358 0.452913 0.460497 0.461433 0.469208 0.474010 0.480890 0.486929 0.498475 0.500132 0.512860 0.522340 0.526980 0.532609 0.542399 0.545039 0.555028 0.569542 0.578459 0.587982 0.593293 0.598206 0.611891 0.623188 0.625287 0.630398 0.634193 0.646215 0.651500 0.659317 0.677450 0.695498 0.700675 0.712364 0.715765 0.726252 0.747515 0.764201 0.778719 0.786888 0.796250 0.801398 0.814208 0.840133 0.851546 0.860497 0.871553 0.880729 0.901884 0.914570 0.928747 0.930263 0.943040 0.955046 0.955297 0.970772 0.974613 0.979753 0.985872 0.993972 1.005183 1.015715 1.017767 1.033010 1.037328 1.042362 1.046964 1.073637 1.084310 1.091144 1.094100 1.105603 1.125550 1.136380 1.146854 1.163127 1.173461 1.173601 1.180638 1.196028 1.212760 1.226878 1.227459 1.238733 1.259623 1.283763 1.301445 1.319136 1.337803 1.359379 1.378177 1.398855 1.408296 1.461746 1.484669 1.496622 1.528876 1.550724 1.612252 1.636082 1.760183 5.146913 5.166994 5.276869 7.507703 22.291045 22.303404 22.429216 22.501469 22.520069 22.543086 22.555962 22.565675 22.570378 22.578410 22.599880 22.612845 22.640798 22.647400 22.664892 22.674218 22.685668 22.691128 22.695982 22.713851 22.785854 22.793490 31.476100 31.552520 31.594327 41.573818 191.767819 121.096021 29.117139 22.044435 22.045841 22.049237 15.956142 15.959280 15.959367 15.957252 15.956033 15.957441 15.958184 15.957668 15.957420 15.955750 15.955441 15.955696 15.956218 15.955206 15.955350 15.955554 15.954767 15.954463 15.954280 15.957330 15.956061 15.955964 18.392501 17.452176 17.460684 17.472618 2.321281 2.044848 1.734874 1.954535 1.531624 1.532295 1.518811 1.644510 1.604849 1.444625 1.641902 1.601589 1.653957 1.610428 1.740700 1.642369 1.685851 1.379580 1.535943 1.464042 1.468154 1.536687 1.479925 1.519152 1.364472 1.358309 1.178921 1.273710 1.072180 1.144042 1.381151 1.445007 1.128874 1.111491 1.173011 1.327689 1.261002 1.343918 1.387753 1.332974 1.333889 1.374659 1.239749 1.331762 1.779125 1.408537 1.343736 1.482155 1.232039 1.199643 1.235915 1.147471 1.237045 1.337604 1.183586 1.282977 1.394590 1.413726 1.412157 1.488812 1.403626 1.797216 1.395778 1.274855 1.875581 1.155073 1.152669 2.287272 1.696058 1.545978 1.726936 1.360372 2.049568 1.456292 1.474780 1.591464 1.937038 2.128496 1.377882 1.610647 1.454817 1.408974 1.163548 1.289069 1.333750 1.430270 1.388374 1.531608 1.301115 1.268331 1.416432 1.432388 1.284053 1.359361 1.301072 1.204229 1.195061 1.267450 1.250577 1.250036 1.390408 1.356768 1.412385 1.403667 1.455172 1.360413 1.378371 1.576917 1.535751 1.577901 1.466764 1.326912 1.384295 1.327750 1.226128 1.413962 1.446655 1.437262 1.420762 1.226988 1.399176 1.371658 1.436691 1.464865 1.427126 1.432667 1.414193 1.385860 1.583793 1.543772 1.644378 1.526591 1.559264 1.516652 1.438591 1.997161 1.541435 1.694900 1.771151 1.833620 2.121140 1.669249 1.623507 1.603074 1.733721 1.869149 1.581915 1.673711 1.781237 1.925995 2.146229 1.687460 1.554730 1.977325 1.715825 1.853453 1.669244 1.884974 2.261157 2.180649 2.174054 2.169540 2.049683 1.671494 1.917339 2.155363 2.057030 2.015958 1.902875 2.247885 2.399189 1.775889 2.366779 2.244404 2.282190 2.002076 2.156024 2.058992 1.990269 2.063706 2.195195 2.122380 2.094212 1.962332 1.924424 2.116351 1.995524 2.093904 2.132840 2.089943 2.265683 2.320554 2.244554 2.930063 3.069897 1.996724 2.450203 2.185737 2.038119 2.224553 2.130491 2.419718 2.349612 2.837690 1.888234 2.269872 2.500792 2.488442 2.433834 2.579645 2.555070 2.845545 2.740805 2.691829 2.795599 2.822356 2.790001 2.805023 2.908111 2.779841 2.649226 2.873644 2.902434 2.824834 2.860026 2.939327 2.928137 2.953319 3.049477 3.086259 2.960262 3.016911 2.899430 2.939720 2.871975 2.814680 2.792072 2.957456 2.763359 2.693818 2.879354 2.680673 2.776933 2.892781 2.620210 2.686226 2.682226 2.769321 2.686465 2.838129 2.766145 2.742781 2.952724 2.735363 2.885322 2.841232 2.763297 2.832711 2.798036 2.982107 2.884821 2.962437 3.037817 3.602841 3.133754 2.997988 3.173192 4.152911 4.140477 5.172384 13.844399 13.883215 13.879022 29.792420 57.408459 57.409041 57.407630 57.406233 57.393164 57.403397 57.407198 57.406042 57.406597 57.406348 57.411817 57.405820 57.398385 57.392003 57.387992 57.387424 57.390425 57.387410 57.395504 57.393003 57.382229 57.382798 80.072736 80.072665 80.070097 105.841900 495.314031 1.483837538660D+03 PT18456.800S Wed Nov 8 12:22:17 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22741 0.97712 1.00758 1.07180 0.84021 1.79796 1.80021 1.79988 0.21100 0.21028 0.21035 0.69501 0.72774 0.72342 0.56257 0.58864 0.56662 1.13241 0.85924 0.96951 0.83319 1.21939 1.09509 1.10650 0.40153 0.21286 0.38010 1.15928 0.83086 0.81488 0.81630 0.96193 0.92741 1.14948 0.15213 0.07681 0.35537 1.15952 0.83073 0.83656 0.79385 0.91011 1.16332 0.90110 0.08079 0.37522 0.04924 1.15917 0.83113 0.82450 0.71567 1.01930 0.94981 1.14197 0.21650 0.12710 0.40991 1.17438 0.81387 0.73045 0.54894 0.84915 0.80423 0.90299 -0.03548 -0.00869 0.00401 1.17424 0.81398 0.71812 0.68861 0.85716 0.91785 0.90485 0.05085 0.17738 0.17879 1.17427 0.81402 0.72207 0.66068 0.90997 0.90773 0.85215 0.14759 0.15606 0.09865 1.17431 0.81414 0.72665 0.66399 0.91826 0.92474 0.79050 0.14792 0.19199 0.05514 1.17432 0.81417 0.72764 0.65362 0.81351 0.92448 0.89457 0.06665 0.18244 0.16146 1.17453 0.81392 0.79227 0.23159 0.82302 0.91062 0.76538 0.10447 0.11160 0.14340 1.17439 0.81425 0.73926 0.64999 0.89190 0.76301 0.93187 0.14255 0.06126 0.17107 1.17435 0.81417 0.73240 0.63181 0.82480 0.87786 0.92102 0.02813 0.16051 0.16439 1.17438 0.81400 0.76599 0.32414 0.86530 0.82984 0.88487 0.05464 -0.05815 -0.08181 1.17430 0.81417 0.72542 0.60436 0.88366 0.87464 0.90249 0.13027 0.08763 0.18329 1.17428 0.81407 0.74615 0.53192 0.86977 0.91818 0.86489 0.21717 0.06947 0.17462 1.17430 0.81401 0.74977 0.50493 0.85596 0.92058 0.87116 0.19682 0.07759 0.18175 1.17428 0.81420 0.71857 0.78720 0.89379 0.87394 0.90412 0.19221 0.15924 0.21635 1.17439 0.81408 0.75486 0.52588 0.83427 0.91417 0.87079 0.14797 0.04447 0.16297 1.17438 0.81406 0.75422 0.53145 0.83957 0.91601 0.86592 0.19070 0.04250 0.13182 1.17435 0.81417 0.75133 0.52341 0.83881 0.93126 0.86380 0.13163 0.16104 0.07793 1.17435 0.81394 0.74940 0.61906 0.93900 0.84326 0.83876 -0.03998 0.14464 0.10484 1.17430 0.81398 0.74880 0.52342 0.91203 0.87134 0.86316 -0.02736 0.14944 0.14992 1.17433 0.81409 0.75107 0.52193 0.93886 0.84697 0.85155 0.19104 0.09544 0.10359 1.17438 0.81401 0.75677 0.52349 0.94894 0.83545 0.83738 0.13785 0.08640 0.10238 1.17440 0.81414 0.75726 0.50291 0.92715 0.84572 0.84430 0.02758 0.17516 0.14647 1.17436 0.81414 0.75256 0.51603 0.91517 0.85527 0.85919 0.00267 0.19703 0.20480 0.51260 0.27124 0.51138 0.23388 0.51462 0.27711 0.51188 0.27202 0.51461 0.27256 0.50970 0.24180 0.50786 0.24608 0.51560 0.27753 0.51109 0.24955 0.51395 0.27407 0.49256 0.18888 0.51441 0.27974 0.51441 0.28800 0.51220 0.26675 0.51148 0.24800 0.52089 0.26604 0.51862 0.25806 0.50890 0.22353 0.50408 0.22398 0.51928 0.25454 0.51780 0.24025 0.51955 0.24571 0.51287 0.21768 0.51736 0.23535 0.51772 0.24192 0.51972 0.25058 0.51973 0.24707 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 S O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.241203 -0.209820 -0.244447 -0.100440 -0.395046 0.216148 -0.481845 -0.443209 -0.407646 -0.412859 0.129199 -0.339536 -0.329426 0.426795 -0.380221 -0.380528 -0.346866 -0.733902 -0.243852 -0.260640 -0.267724 -0.187274 -0.179030 -0.288870 -0.217064 -0.215103 -0.291220 0.216159 0.254743 0.208269 0.216101 0.212828 0.248499 0.246053 0.206872 0.239364 0.211972 0.318560 0.205857 0.197594 0.221053 0.240520 0.213074 0.223327 0.267570 0.271939 0.226186 0.241957 0.234736 0.269445 0.247289 0.240357 0.229700 0.233199 0.00000 -10.01386 -9.99190 -9.96895 -9.95343 -9.93299 -9.92257 -9.92193 -9.91796 -9.91684 -9.90428 -9.90409 -9.90385 -9.90334 -9.90229 -9.90197 -9.90191 -9.90176 -9.90055 -9.89905 -9.89838 -9.89817 -9.89383 -7.68016 -5.70350 -5.69819 -5.68952 -0.96593 -0.91095 -0.84571 -0.83712 -0.77682 -0.76714 -0.74205 -0.72787 -0.69207 -0.68861 -0.67866 -0.67105 -0.67007 -0.65695 -0.63367 -0.60491 -0.58607 -0.57619 -0.56256 -0.54441 -0.54025 -0.52899 -0.52612 -0.51285 -0.50103 -0.48569 -0.45841 -0.45761 -0.45237 -0.44638 -0.43942 -0.42782 -0.41936 -0.41101 -0.40754 -0.39915 -0.39830 -0.39403 -0.39126 -0.38595 -0.37871 -0.37391 -0.37014 -0.36677 -0.35980 -0.35271 -0.35123 -0.34965 -0.34214 -0.33110 -0.32783 -0.32327 -0.31471 -0.31156 -0.30966 -0.30652 -0.30324 -0.29650 -0.29449 -0.29135 -0.28545 -0.26668 -0.25753 -0.24582 -0.23352 -0.22354 -0.22123 -0.21553 -0.17814 -0.17209 -0.16792 -0.03630 -0.03457 -0.03368 -0.02922 -0.01962 0.01409 0.03281 0.04059 0.05317 0.07138 0.07478 0.08230 0.08920 0.09099 0.09421 0.09846 0.10250 0.11122 0.11323 0.11426 0.11661 0.12577 0.12790 0.12978 0.13331 0.13703 0.14028 0.14328 0.14827 0.14863 0.15026 0.15456 0.15961 0.16282 0.16390 0.16809 0.16971 0.18066 0.18366 0.18733 0.19422 0.19789 0.20858 0.21125 0.21681 0.21782 0.22141 0.22598 0.23105 0.23810 0.23987 0.24680 0.25143 0.25182 0.26299 0.26529 0.26842 0.27924 0.27960 0.28621 0.28866 0.29206 0.29773 0.30049 0.30481 0.30828 0.32276 0.32615 0.33082 0.33882 0.34102 0.34763 0.35218 0.35471 0.35603 0.36224 0.36407 0.36886 0.37269 0.37460 0.37747 0.37953 0.38656 0.39034 0.39520 0.40339 0.40499 0.40766 0.41238 0.41587 0.42041 0.42308 0.42460 0.42783 0.43273 0.43438 0.44084 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0.25655 0.51689 0.27472 0.51342 0.25271 0.51331 0.25365 0.48739 0.18817 0.51237 0.28528 0.51584 0.28895 0.51207 0.27092 0.51320 0.24561 0.52019 0.25062 0.51870 0.24514 0.51024 0.23294 0.50817 0.22226 0.51679 0.26225 0.51559 0.25069 0.51587 0.25456 0.51276 0.22835 0.51465 0.24466 0.51553 0.25062 0.51603 0.25761 0.51579 0.25339 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 S O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.187276 -0.247940 -0.270945 -0.093357 -0.370295 0.274255 -0.478880 -0.467936 -0.399632 -0.395333 0.085860 -0.339635 -0.320472 0.401849 -0.362818 -0.373261 -0.342150 -0.706988 -0.237152 -0.256826 -0.276515 -0.151360 -0.185558 -0.269054 -0.233742 -0.213265 -0.270436 0.212379 0.240813 0.240119 0.208613 0.211552 0.244767 0.233946 0.208389 0.233869 0.233039 0.324445 0.202357 0.195212 0.217014 0.241188 0.229191 0.236160 0.256824 0.269574 0.220956 0.233725 0.229571 0.258882 0.240694 0.233850 0.226359 0.230817 0.00000 1.54012433e+00 2.02186890e-01 4.52366234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9146 0.5139 1.1498 4.1122 -155.8834 -176.4528 -162.6079 -0.0675 6.9057 -5.8276 9.0979 -11.4714 2.3735 -0.0675 6.9057 -5.8276 267.2408 -86.1989 43.6628 2.6666 21.2604 94.9821 48.7633 22.7010 35.3206 33.1246 -8996.3914 -5144.8280 -1765.7117 -112.8811 -645.8422 -659.6207 505.6419 -747.9402 529.2437 -2256.5455 -1859.6088 -1079.1208 117.3837 -220.6680 -132.6654 0 -1490.528825 4.071E-9 1.847E-5 6.764101,-8.5287045,1.7646034,-0.0501843,5.1341941,-4.3326933 C01 [X(C22H27N3O1S1)] 1.5401243 0.2021869 0.4523662 @ -0.000055106 -0.000004255 -0.000027324 -0.000007022 0.000017292 0.000012217 0.000036751 0.000010229 -0.000009506 0.000038536 -0.000008553 -0.000001594 -0.000019265 -0.000063010 0.000011015 -0.000024136 -0.000000635 0.000056300 0.000011657 -0.000007128 -0.000024459 -0.000027803 0.000012721 -0.000035565 -0.000024401 0.000002860 0.000001231 -0.000020809 -0.000012868 0.000001303 -0.000003433 0.000025565 -0.000088637 0.000013862 -0.000010049 0.000018637 -0.000009072 0.000002094 0.000010817 0.000002613 -0.000026897 0.000001213 0.000002228 0.000018917 -0.000021459 -0.000022240 -0.000043968 -0.000006184 0.000037673 -0.000003305 -0.000023075 0.000017531 -0.000018225 0.000021750 0.000028051 0.000035956 0.000015388 -0.000010225 0.000001326 0.000014226 -0.000030140 -0.000021624 -0.000020841 0.000039269 0.000029022 -0.000021258 -0.000008090 -0.000004469 0.000004218 -0.000022152 -0.000007169 0.000020355 0.000008859 0.000013412 0.000013767 -0.000014908 -0.000002411 0.000003153 0.000006000 -0.000000307 -0.000000567 -0.000006791 0.000006041 0.000013075 0.000003816 0.000013395 -0.000000068 0.000003285 -0.000006631 0.000007739 0.000010328 -0.000000851 0.000000893 0.000030862 -0.000006978 0.000006760 0.000009211 0.000000530 -0.000013431 0.000002559 0.000014301 0.000001973 0.000005592 -0.000003550 0.000004317 -0.000012913 -0.000008929 0.000000552 0.000008842 0.000026705 -0.000034739 0.000014426 0.000012068 0.000014309 -0.000005634 0.000018227 0.000008665 0.000013085 -0.000017972 0.000002787 0.000008442 0.000005555 0.000005909 -0.000004281 -0.000008294 -0.000006233 0.000018242 0.000005358 0.000012775 -0.000019599 0.000007008 0.000013681 -0.000014418 -0.000019895 0.000010520 0.000019880 0.000012791 0.000002778 0.000004097 0.000003219 0.000006483 -0.000007196 -0.000004537 0.000000114 -0.000011005 -0.000006870 0.000000285 -0.000012767 0.000015588 -0.000005705 -0.000006480 0.000010215 0.000006926 0.000005592 -0.000001554 -0.000004854 -0.000003565 -0.000001429 0.000006164 0.000002164 0.000001968 0.000013205 354.31989999999973 AuxInfo=1/0/N:21,27,19,20,25,26,15,16,17,23,24,7,8,13,9,10,18,12,14,22,11,6,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,26.1/rA:54SO1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s2s5s6;s3s5;s4;s3;s13;s14;s14;s1s15;s16;s17;s19s20;s1;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s5;s13;s13;s15;s15;s16;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000201933 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.31989999999973 0 1 AuxInfo=1/0/N:21,27,19,20,25,26,15,16,17,23,24,7,8,13,9,10,18,12,14,22,11,6,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,26.1/rA:54SO1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s2s5s6;s3s5;s4;s3;s13;s14;s14;s1s15;s16;s17;s19s20;s1;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s5;s13;s13;s15;s15;s16;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16783.inp" -scrdir="/scratch/" chk=000201933-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 000201933 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000483 0.000091 0.071532 0.023492 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.947111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2634.5806082827 332 768 332 102 102 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 54 54 54 1.00e+00 60 F C22H27N3OS 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 0 354.31989999999973 AuxInfo=1/0/N:21,27,19,20,25,26,15,16,17,23,24,7,8,13,9,10,18,12,14,22,11,6,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,26.1/rA:54SO1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s2s5s6;s3s5;s4;s3;s13;s14;s14;s1s15;s16;s17;s19s20;s1;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s5;s13;s13;s15;s15;s16;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2266939 0.1248659 0.0896731 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= 24310 NPrTT= 121925 LenC2= 20876 LenP2D= 63453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.52D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 321 321 321 321 321 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1490.02868701934 -1489.96619341504 0.062493604292 -1490.35942823687 -0.393234821825 -1490.07191505866 0.287513178208 -1490.48139451397 -0.409479455304 -1490.52636930301 -0.044974789042 -1490.52838271346 -0.002013410456 -1490.52865311290 -0.000270399432 -1490.52868610350 -0.000032990609 -1490.52869274430 -0.000006640799 -1490.52881949981 -0.000126755502 -1490.52883723900 -0.000017739190 -1490.52883619260 0.000001046392 -1490.52883739455 -0.000001201945 -1490.52883742953 -0.000000034981 -1490.52883743100 -0.000000001468 -1490.52883743122 -0.000000000223 -1490.52883743123 -0.000000000014 -1490.52883743 18 1.483837525409e+03 -8.755291822654e+03 3.146344851531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 5.78D+02 1.14D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.34D+02 2.14D+00. 162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 5.85D-01 5.64D-02. 162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.62D-04 1.71D-03. 101 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 4.02D-08 1.63D-05. 10 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 4.81D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.47D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 762 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.504 -6.267 325.746 -16.698 15.199 181.870 541.280 -19.860 595.090 -49.799 39.599 325.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12850.900S Wed Nov 8 13:18:39 2017 -88.07889 -18.74750 -14.04675 -14.03228 -13.99244 -10.01387 -9.99190 -9.96897 -9.95343 -9.93298 -9.92255 -9.92193 -9.91798 -9.91683 -9.90429 -9.90410 -9.90387 -9.90334 -9.90228 -9.90197 -9.90191 -9.90177 -9.90055 -9.89905 -9.89838 -9.89817 -9.89384 -7.68015 -5.70349 -5.69819 -5.68952 -0.96593 -0.91096 -0.84572 -0.83713 -0.77681 -0.76714 -0.74206 -0.72787 -0.69207 -0.68861 -0.67866 -0.67105 -0.67007 -0.65696 -0.63367 -0.60492 -0.58607 -0.57620 -0.56256 -0.54441 -0.54025 -0.52899 -0.52612 -0.51284 -0.50103 -0.48569 -0.45841 -0.45761 -0.45238 -0.44639 -0.43942 -0.42782 -0.41937 -0.41101 -0.40754 -0.39915 -0.39830 -0.39403 -0.39126 -0.38595 -0.37871 -0.37391 -0.37015 -0.36677 -0.35981 -0.35272 -0.35123 -0.34965 -0.34214 -0.33110 -0.32783 -0.32327 -0.31471 -0.31156 -0.30966 -0.30652 -0.30324 -0.29650 -0.29449 -0.29135 -0.28545 -0.26667 -0.25753 -0.24582 -0.23352 -0.22354 -0.22123 -0.21553 -0.17815 -0.17210 -0.16793 -0.03630 -0.03457 -0.03368 -0.02922 -0.01962 0.01410 0.03282 0.04059 0.05317 0.07137 0.07478 0.08226 0.08920 0.09099 0.09420 0.09845 0.10249 0.11121 0.11322 0.11426 0.11661 0.12577 0.12790 0.12977 0.13331 0.13702 0.14028 0.14327 0.14825 0.14862 0.15026 0.15456 0.15961 0.16282 0.16390 0.16808 0.16971 0.18065 0.18365 0.18732 0.19422 0.19789 0.20859 0.21124 0.21681 0.21781 0.22140 0.22597 0.23104 0.23809 0.23986 0.24678 0.25140 0.25181 0.26296 0.26528 0.26840 0.27923 0.27959 0.28621 0.28868 0.29205 0.29767 0.30048 0.30478 0.30828 0.32277 0.32616 0.33081 0.33880 0.34101 0.34762 0.35217 0.35471 0.35602 0.36225 0.36406 0.36887 0.37269 0.37459 0.37746 0.37952 0.38657 0.39036 0.39520 0.40339 0.40505 0.40764 0.41235 0.41587 0.42040 0.42304 0.42460 0.42783 0.43275 0.43439 0.44080 0.44654 0.45236 0.45291 0.46049 0.46143 0.46922 0.47402 0.48089 0.48694 0.49847 0.50013 0.51286 0.52232 0.52699 0.53260 0.54241 0.54504 0.55501 0.56955 0.57844 0.58796 0.59328 0.59821 0.61190 0.62316 0.62530 0.63040 0.63417 0.64619 0.65154 0.65931 0.67744 0.69550 0.70069 0.71238 0.71576 0.72626 0.74749 0.76420 0.77872 0.78689 0.79623 0.80141 0.81420 0.84015 0.85153 0.86048 0.87156 0.88073 0.90188 0.91457 0.92875 0.93026 0.94304 0.95504 0.95531 0.97076 0.97462 0.97977 0.98586 0.99397 1.00517 1.01573 1.01775 1.03301 1.03733 1.04234 1.04695 1.07364 1.08429 1.09111 1.09410 1.10561 1.12557 1.13639 1.14684 1.16312 1.17346 1.17359 1.18063 1.19603 1.21277 1.22687 1.22745 1.23867 1.25962 1.28376 1.30144 1.31913 1.33778 1.35937 1.37817 1.39886 1.40830 1.46173 1.48466 1.49662 1.52888 1.55073 1.61219 1.63603 1.76014 5.14691 5.16701 5.27685 7.50770 22.29105 22.30340 22.42921 22.50147 22.52006 22.54309 22.55596 22.56567 22.57038 22.57841 22.59987 22.61285 22.64079 22.64740 22.66490 22.67422 22.68566 22.69112 22.69598 22.71384 22.78585 22.79349 31.47609 31.55251 31.59430 41.57382 191.76782 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 S O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.187202 -0.247968 -0.270790 -0.093426 -0.370319 0.274080 -0.479205 -0.468035 -0.399182 -0.395309 0.086002 -0.339795 -0.320414 0.401931 -0.362792 -0.373273 -0.342205 -0.706851 -0.237195 -0.256768 -0.276573 -0.151169 -0.185724 -0.268981 -0.233775 -0.213284 -0.270349 0.212434 0.240855 0.240173 0.208673 0.211479 0.244661 0.233973 0.208408 0.233891 0.233057 0.324449 0.202314 0.195197 0.216994 0.241157 0.229221 0.236160 0.256800 0.269561 0.220970 0.233697 0.229591 0.258825 0.240681 0.233832 0.226359 0.230757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N N N C C C C C C C C C C C C C C C C C C C C C C 0.187202 -0.247968 -0.270790 -0.093426 -0.045870 0.274080 -0.025917 -0.019189 0.056959 0.047072 0.086002 0.127153 0.077097 0.401931 0.095359 -0.144052 -0.106045 -0.180490 -0.016226 -0.023071 -0.046983 -0.151169 0.073101 -0.028299 0.000057 0.013075 -0.039592 0.00000 -1.60605860e+00 1.09503303e-01 1.62262179e-01 3.09503865e+02 -6.26665794e+00 3.25745879e+02 -1.66976818e+01 1.51986937e+01 1.81869834e+02 -3.8793 -1.2977 -0.0010 0.0000 0.0012 6.2950 17.9746 23.7142 30.3010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9547 23.6683 30.2610 39.3509 47.4921 59.0262 68.7178 80.3887 100.4147 135.9278 158.7963 178.6390 187.1108 206.1571 207.0698 223.7211 229.6989 243.7510 269.6150 281.2809 289.6826 313.0896 326.0913 343.4545 370.4886 379.5104 397.5066 406.9322 409.7556 420.3922 470.9583 474.5941 492.8232 515.5344 521.5386 556.9658 561.6564 610.9650 613.2784 637.2220 663.2132 670.2894 692.0377 696.4142 696.7322 715.8094 718.4552 720.7894 744.8992 751.3693 775.7808 801.1201 816.2245 840.2957 846.0810 876.0420 878.3504 906.8998 919.9119 938.4742 943.9535 958.2240 971.4123 972.6770 980.0795 981.2704 982.7077 991.2035 1009.0286 1021.0564 1028.6897 1035.2514 1045.8430 1057.6140 1070.9014 1074.7395 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