Gaussian 09 GINC-KIMIK2033 CBGUSER 000170359 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 377.6959999999997 0 1 AuxInfo=1/0/N:28,27,26,25,23,19,9,10,11,12,20,13,18,24,8,14,17,15,22,21,16,1,7,5,6,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:50ClOOO1NNNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s5;s2s13;s6;s4s6s7;s7s15;s3s14;s15;s17;s2;s3s21;s19;s1s20s23;s21;s22;s25;s26s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s7;s19;s20;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22900.inp" -scrdir="/scratch/" chk=000170359.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170359 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 35 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 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 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 24 14 21 18 22 16 11 12 13 8 15 16 16 17 43 9 10 29 11 30 31 12 32 33 34 35 36 37 14 38 39 18 40 17 19 20 41 42 23 44 24 45 22 25 26 24 46 27 47 28 48 28 49 50 1.7236 1.4343 1.3699 1.4311 1.3699 1.2231 1.4695 1.4695 1.4627 1.4416 1.401 1.4212 1.424 1.3951 1.0125 1.5289 1.5284 1.0955 1.5297 1.0971 1.0971 1.5297 1.0971 1.097 1.0927 1.0979 1.0981 1.0967 1.5216 1.0978 1.0981 1.523 1.0958 1.3937 1.3794 1.3772 1.0951 1.0976 1.3989 1.0827 1.3974 1.0843 1.3966 1.3951 1.3952 1.4109 1.0881 1.395 1.0866 1.3951 1.0866 1.3952 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 11 11 12 8 8 15 16 16 17 6 6 6 9 9 10 8 8 8 11 11 30 8 8 8 12 12 32 5 5 5 9 9 34 5 5 5 10 10 36 5 5 5 14 14 38 2 2 2 13 13 18 6 6 17 4 4 6 7 7 15 3 3 3 14 14 41 15 15 23 17 17 24 2 2 22 3 3 21 19 19 24 1 1 20 21 21 27 22 22 28 25 25 28 26 26 27 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 28 28 28 21 22 12 13 13 15 16 16 17 43 43 9 10 29 10 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 14 38 39 38 39 39 13 18 40 18 40 40 17 19 19 6 7 7 15 20 20 14 41 42 41 42 42 23 44 44 24 45 45 22 25 25 21 26 26 24 46 46 20 23 23 27 47 47 28 48 48 28 49 49 27 50 50 112.12 111.9472 111.1848 110.475 110.466 124.2682 126.5545 109.1773 108.8447 126.267 124.8883 111.104 110.8677 109.5294 110.2012 107.4962 107.5141 111.2705 109.8322 110.99 109.5681 108.7539 106.2921 111.297 111.0344 109.92 108.6578 109.5099 106.2829 111.1285 112.2253 111.0685 104.7989 109.7621 107.6172 111.1547 110.8658 109.8554 109.5698 108.0423 107.2322 111.1856 111.1085 108.4687 110.1802 108.3583 107.4079 107.7246 109.714 108.6015 111.3464 112.3901 107.0251 107.7552 130.7257 121.5192 127.9744 126.4221 105.6035 108.6193 128.9547 122.426 110.2081 107.3627 108.3947 110.7847 111.9165 108.0223 117.1081 123.0576 119.8343 116.8412 121.277 121.8818 122.8133 117.1182 120.0666 122.8251 117.1211 120.0521 121.1044 118.7638 120.1319 119.546 119.4528 121.0012 119.8272 120.5386 119.6306 119.8237 120.5564 119.6164 120.0968 119.9568 119.9458 120.1042 119.9497 119.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 14 14 22 22 22 18 18 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 15 15 15 16 16 16 8 8 16 16 8 8 15 15 17 17 43 43 16 16 43 43 6 6 6 10 10 10 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 2 2 2 13 13 13 40 40 40 6 6 19 19 6 6 17 17 7 7 15 15 15 15 44 44 17 17 45 45 2 2 25 25 2 2 22 22 3 3 21 21 19 19 46 46 21 21 47 47 22 22 48 48 25 25 49 49 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 21 21 18 18 18 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 13 18 40 22 25 14 41 42 21 26 9 34 35 9 34 35 10 36 37 10 36 37 14 38 39 14 38 39 9 10 29 9 10 29 17 19 17 19 4 7 4 7 4 6 4 6 15 20 15 20 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 2 18 40 2 18 40 2 18 40 3 41 42 3 41 42 3 41 42 7 20 7 20 23 44 23 44 24 45 24 45 24 46 24 46 1 23 1 23 3 26 3 26 27 47 27 47 28 48 28 48 1 20 1 20 28 49 28 49 27 50 27 50 26 50 26 50 -167.7234 -46.36 70.3044 15.839 -164.661 -46.4976 -167.2463 76.2926 15.6891 -164.7769 -59.1357 -176.1181 63.3659 177.8399 60.8576 -59.6585 59.0916 -63.0403 178.6183 -177.8789 59.9892 -58.3522 -61.4113 61.6962 179.5383 175.1471 -61.7454 56.0967 -118.6069 118.4874 0.0016 61.3695 -61.5361 179.978 179.9823 -0.0286 0.0024 179.9915 0.0292 -179.9793 -179.9914 0.0001 179.9891 -0.0026 0.0059 -179.9858 0.0041 -179.9831 179.9876 0.0003 -175.7844 62.7174 -54.527 -52.4958 -173.9939 68.7617 64.3897 -57.1084 -174.3528 175.8797 54.6959 -62.6184 52.4533 -68.7305 173.9552 -64.4211 174.3951 57.0809 56.0571 177.4912 -67.1967 177.7092 -60.8567 54.4553 -66.4985 54.9356 170.2476 -55.974 66.9069 -176.5761 66.5895 -170.5296 -54.0126 -177.7146 -54.8337 61.6833 -58.6396 -178.9796 60.9548 177.7219 57.3819 -62.6837 60.4768 -59.8632 -179.9288 64.1925 -177.1325 -56.5079 -176.647 -57.972 62.6526 -53.4593 65.2157 -174.1598 -0.004 179.9843 -179.9943 -0.006 -179.9725 0.0076 0.0153 179.9954 179.9866 -0.011 0.0009 -179.9967 -0.0201 179.9908 179.9991 0.01 -179.9898 -0.0058 0.0077 179.9918 1.1262 -178.3947 -178.3596 2.1196 179.0307 -0.2794 -1.4549 179.235 178.9964 -0.3211 -1.4559 179.2265 179.9999 0.0159 -0.0111 -179.9952 0.1343 -179.5862 179.4507 -0.2698 0.1356 -179.594 179.4596 -0.27 0.5258 -179.7446 -179.7537 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 17837 LenP2D= 54572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.56D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00556 0.00636 0.00685 0.01000 0.01050 0.01153 0.01346 0.01455 0.01470 0.01584 0.01784 0.01961 0.02004 0.02010 0.02050 0.02060 0.02065 0.02123 0.02127 0.02137 0.02152 0.02153 0.02153 0.02154 0.02155 0.02155 0.02242 0.02257 0.02277 0.02339 0.03227 0.04067 0.04259 0.04321 0.04485 0.04550 0.04600 0.04785 0.04948 0.05101 0.05148 0.05598 0.05660 0.05695 0.05941 0.05970 0.06200 0.07446 0.07827 0.07846 0.08242 0.08777 0.09050 0.09317 0.09392 0.09635 0.11120 0.11609 0.12387 0.12916 0.13852 0.14630 0.15463 0.15929 0.15983 0.15998 0.16000 0.16000 0.16001 0.16016 0.16094 0.16626 0.17923 0.18929 0.19511 0.20732 0.21218 0.22001 0.22659 0.22668 0.23998 0.24300 0.24504 0.24621 0.24975 0.24989 0.25003 0.25094 0.25245 0.27873 0.28201 0.28643 0.28830 0.29257 0.29704 0.30771 0.33470 0.33886 0.33901 0.33953 0.33962 0.34005 0.34006 0.34016 0.34048 0.34155 0.34188 0.34224 0.34282 0.34345 0.34554 0.35033 0.35201 0.35210 0.35264 0.35280 0.35477 0.35647 0.35977 0.37250 0.37664 0.38697 0.39232 0.39359 0.39915 0.41346 0.41562 0.42309 0.42922 0.43599 0.44576 0.45152 0.45561 0.45884 0.46002 0.46434 0.46519 0.47888 0.48141 0.48994 0.49353 0.51987 0.92003 RFO step: Lambda=-2.83262555D-08. 1 2 0.00159191 0.00000088 0.00000038 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 3.45119 2.80992 2.67228 2.79229 2.67612 2.37953 2.79733 2.79881 2.79130 2.79875 2.66540 2.68438 2.68205 2.64718 1.92259 2.92465 2.92463 2.09550 2.91479 2.09080 2.08551 2.91391 2.08567 2.09059 2.08932 2.12678 2.12505 2.08763 2.90183 2.11883 2.08817 2.90391 2.09436 2.70587 2.65699 2.65424 2.08289 2.09499 2.67976 2.06705 2.66840 2.06522 2.68705 2.66382 2.66307 2.66528 2.06573 2.66773 2.06841 2.66797 2.06855 2.67708 2.06902 2.06907 1.98293 1.98126 1.95240 1.97318 1.98443 2.20331 2.15773 1.92214 1.94149 2.11943 2.22227 1.95413 1.95589 1.85024 1.91854 1.89056 1.89114 1.91713 1.92217 1.90230 1.91479 1.91295 1.89428 1.91841 1.90190 1.92290 1.90983 1.91527 1.89526 1.94149 1.90531 1.93515 1.90479 1.90983 1.86550 1.93442 1.94721 1.89198 1.90526 1.90916 1.87454 1.96357 1.95233 1.90031 1.90425 1.86964 1.86953 1.85797 1.89672 1.88340 1.97678 1.93827 1.90750 1.87426 2.30406 2.10486 2.23849 2.21561 1.82909 1.85780 2.29898 2.12641 1.93178 1.83336 1.90963 1.94598 1.92442 1.91658 2.06454 2.12897 2.08967 2.02963 2.13722 2.11633 2.12919 2.06098 2.09299 2.12785 2.05868 2.09665 2.09114 2.09782 2.09422 2.06136 2.07203 2.14979 2.09295 2.06667 2.12351 2.09147 2.06856 2.12312 2.09625 2.08789 2.09901 2.09584 2.08769 2.09964 -2.96315 -0.82845 1.23815 0.30614 -2.84210 -0.79086 -2.89341 1.33326 0.24933 -2.89604 -1.02414 -3.12713 1.10538 2.99183 0.88884 -1.16183 1.02756 -1.09958 3.12301 -2.99427 1.16178 -0.89881 -1.43382 0.71689 2.77964 2.59851 -1.53396 0.52878 -2.07147 2.04660 -0.01326 1.06714 -1.09798 3.12535 3.13886 -0.00359 -0.00009 3.14065 0.00193 -3.13914 3.14097 -0.00011 -3.14081 0.00028 0.00023 3.14132 -0.00034 3.14102 -3.14133 0.00003 3.13034 1.01951 -1.05677 -0.96699 -3.07782 1.12908 1.09633 -1.01450 -3.09078 -3.12337 1.06702 -1.01065 0.97496 -1.11783 3.08769 -1.08800 3.10240 1.02472 0.98804 3.09134 -1.15610 3.10331 -1.07658 0.95916 -1.10155 1.00175 3.03749 -0.99924 1.15228 -3.08441 1.08872 -3.04294 -0.99645 -3.11654 -0.96502 1.08148 -1.42363 2.77627 0.62213 2.68221 0.59892 -1.55522 0.66401 -1.41928 2.70976 1.09203 3.12608 -1.02336 -3.13025 -1.09620 1.03754 -0.95929 1.07476 -3.07468 0.00025 -3.14114 -3.14060 0.00120 3.14158 -0.00032 -0.00097 3.14032 3.14125 -0.00013 -0.00061 3.14120 0.00022 3.14136 -3.14107 0.00007 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-0.00008 0.00003 0.00005 0.00010 -0.00007 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00064 -0.00072 -0.00064 0.00083 0.00079 0.00099 0.00103 0.00102 -0.00090 -0.00084 0.00008 0.00012 0.00012 -0.00008 -0.00005 -0.00005 -0.00011 -0.00012 -0.00014 -0.00004 -0.00005 -0.00007 -0.00124 -0.00134 -0.00131 -0.00139 -0.00149 -0.00147 -0.00104 -0.00111 -0.00109 -0.00046 -0.00053 -0.00051 0.00034 0.00045 -0.00017 -0.00007 -0.00029 -0.00030 0.00021 0.00020 -0.00016 -0.00016 -0.00008 -0.00007 0.00006 0.00006 -0.00004 -0.00003 -0.00007 -0.00009 -0.00008 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00014 0.00018 0.00020 0.00004 0.00009 0.00011 0.00007 0.00011 0.00013 -0.00006 -0.00010 -0.00009 -0.00003 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 0.00007 0.00005 0.00015 0.00003 0.00000 0.00010 0.00000 -0.00002 0.00008 0.00036 0.00039 0.00044 0.00047 0.00050 0.00054 0.00047 0.00050 0.00054 -0.00018 -0.00018 -0.00019 -0.00020 -0.00021 -0.00021 -0.00028 -0.00028 -0.00029 0.00007 0.00006 -0.00002 -0.00003 -0.00007 -0.00009 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00008 0.00003 -0.00003 0.00009 0.00009 0.00005 0.00004 -0.00007 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 3.45120 2.80981 2.67236 2.79232 2.67606 2.37956 2.79735 2.79886 2.79129 2.79881 2.66534 2.68439 2.68201 2.64718 1.92259 2.92462 2.92465 2.09549 2.91479 2.09079 2.08550 2.91388 2.08567 2.09058 2.08933 2.12674 2.12500 2.08762 2.90181 2.11879 2.08817 2.90394 2.09436 2.70589 2.65698 2.65421 2.08289 2.09496 2.67976 2.06706 2.66839 2.06521 2.68700 2.66379 2.66309 2.66527 2.06572 2.66774 2.06840 2.66797 2.06855 2.67706 2.06901 2.06907 1.98277 1.98142 1.95249 1.97310 1.98455 2.20330 2.15777 1.92212 1.94148 2.11941 2.22229 1.95419 1.95589 1.85018 1.91856 1.89052 1.89115 1.91712 1.92219 1.90232 1.91481 1.91294 1.89425 1.91845 1.90186 1.92293 1.90980 1.91529 1.89525 1.94150 1.90528 1.93515 1.90477 1.90984 1.86552 1.93438 1.94720 1.89192 1.90529 1.90919 1.87459 1.96343 1.95232 1.90043 1.90426 1.86971 1.86950 1.85798 1.89672 1.88347 1.97671 1.93824 1.90753 1.87429 2.30406 2.10484 2.23850 2.21557 1.82911 1.85778 2.29898 2.12642 1.93189 1.83334 1.90958 1.94590 1.92442 1.91662 2.06455 2.12894 2.08969 2.02962 2.13723 2.11633 2.12911 2.06101 2.09304 2.12795 2.05861 2.09662 2.09113 2.09782 2.09424 2.06134 2.07204 2.14981 2.09293 2.06669 2.12350 2.09146 2.06859 2.12310 2.09623 2.08790 2.09902 2.09587 2.08767 2.09963 -2.96378 -0.82916 1.23750 0.30697 -2.84131 -0.78987 -2.89238 1.33428 0.24843 -2.89688 -1.02405 -3.12702 1.10550 2.99175 0.88879 -1.16188 1.02744 -1.09970 3.12287 -2.99431 1.16174 -0.89888 -1.43505 0.71556 2.77833 2.59712 -1.53546 0.52731 -2.07251 2.04548 -0.01435 1.06668 -1.09851 3.12484 3.13921 -0.00314 -0.00026 3.14058 0.00164 -3.13944 3.14117 0.00009 -3.14097 0.00012 0.00015 3.14124 -0.00028 3.14109 -3.14137 0.00000 3.13027 1.01942 -1.05685 -0.96700 -3.07785 1.12907 1.09633 -1.01452 -3.09079 -3.12324 1.06721 -1.01044 0.97501 -1.11774 3.08780 -1.08793 3.10251 1.02486 0.98798 3.09124 -1.15619 3.10327 -1.07665 0.95910 -1.10161 1.00165 3.03740 -0.99916 1.15233 -3.08426 1.08875 -3.04294 -0.99635 -3.11654 -0.96504 1.08155 -1.42327 2.77666 0.62257 2.68268 0.59942 -1.55467 0.66447 -1.41878 2.71031 1.09186 3.12590 -1.02355 -3.13045 -1.09641 1.03733 -0.95957 1.07448 -3.07497 0.00032 -3.14107 -3.14062 0.00117 3.14150 -0.00041 -0.00093 3.14034 3.14124 -0.00015 -0.00061 3.14119 0.00019 3.14135 -3.14109 0.00007 -3.14112 -0.00014 0.00027 3.14125 0.00969 -3.12811 -3.12508 0.02030 3.13851 0.00831 -0.00964 -3.13983 3.13229 -0.00027 -0.01295 3.13768 3.14133 0.00035 0.00017 -3.14080 -0.00822 -3.14002 3.12159 -0.01020 -0.00494 -3.14085 3.12733 -0.00858 0.01559 -3.13172 -3.13586 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.008437 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.862474e-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 R54 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 24 14 21 18 22 16 11 12 13 8 15 16 16 17 43 9 10 29 11 30 31 12 32 33 34 35 36 37 14 38 39 18 40 17 19 20 41 42 23 44 24 45 22 25 26 24 46 27 47 28 48 28 49 50 1.8263 1.4869 1.4141 1.4776 1.4161 1.2592 1.4803 1.4811 1.4771 1.481 1.4105 1.4205 1.4193 1.4008 1.0174 1.5477 1.5476 1.1089 1.5424 1.1064 1.1036 1.542 1.1037 1.1063 1.1056 1.1254 1.1245 1.1047 1.5356 1.1212 1.105 1.5367 1.1083 1.4319 1.406 1.4046 1.1022 1.1086 1.4181 1.0938 1.4121 1.0929 1.4219 1.4096 1.4092 1.4104 1.0931 1.4117 1.0946 1.4118 1.0946 1.4166 1.0949 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|-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 14 18 11 11 12 8 8 15 16 16 17 6 6 6 9 9 10 8 8 8 11 11 30 8 8 8 12 12 32 5 5 5 9 9 34 5 5 5 10 10 36 5 5 5 14 14 38 2 2 2 13 13 18 6 6 17 4 4 6 7 7 15 3 3 3 14 14 41 15 15 23 17 17 24 2 2 22 3 3 21 19 19 24 1 1 20 21 21 27 22 22 28 25 25 28 26 26 27 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 28 28 28 21 22 12 13 13 15 16 16 17 43 43 9 10 29 10 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 14 38 39 38 39 39 13 18 40 18 40 40 17 19 19 6 7 7 15 20 20 14 41 42 41 42 42 23 44 44 24 45 45 22 25 25 21 26 26 24 46 46 20 23 23 27 47 47 28 48 48 28 49 49 27 50 50 113.6133 113.518 111.8645 113.0547 113.6997 126.2406 123.6286 110.1306 111.239 121.4342 127.3267 111.9634 112.0641 106.0109 109.9243 108.3213 108.3541 109.8434 110.132 108.994 109.7096 109.6038 108.5345 109.9168 108.9708 110.1742 109.4255 109.7371 108.5904 111.239 109.1661 110.876 109.1363 109.425 106.8854 110.8344 111.5672 108.4023 109.1631 109.3866 107.4032 112.5042 111.8604 108.8797 109.1055 107.1226 107.1163 106.4538 108.674 107.911 113.2613 111.0548 109.2917 107.3874 132.013 120.5996 128.2559 126.9452 104.7989 106.4441 131.7218 121.8341 110.683 105.0436 109.4135 111.4962 110.261 109.8121 118.2893 121.9812 119.7295 116.2894 122.4539 121.2567 121.9937 118.0855 119.9197 121.9167 117.9536 120.1294 119.8134 120.1964 119.9902 118.107 118.7188 123.1742 119.9171 118.4117 121.6679 119.8325 118.5198 121.6457 120.1061 119.6274 120.2642 120.083 119.6158 120.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 14 14 22 22 22 18 18 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 15 15 15 16 16 16 8 8 16 16 8 8 15 15 17 17 43 43 16 16 43 43 6 6 6 10 10 10 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 2 2 2 13 13 13 40 40 40 6 6 19 19 6 6 17 17 7 7 15 15 15 15 44 44 17 17 45 45 2 2 25 25 2 2 22 22 3 3 21 21 19 19 46 46 21 21 47 47 22 22 48 48 25 25 49 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 14 14 14 21 21 18 18 18 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 13 18 40 22 25 14 41 42 21 26 9 34 35 9 34 35 10 36 37 10 36 37 14 38 39 14 38 39 9 10 29 9 10 29 17 19 17 19 4 7 4 7 4 6 4 6 15 20 15 20 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 2 18 40 2 18 40 2 18 40 3 41 42 3 41 42 3 41 42 7 20 7 20 23 44 23 44 24 45 24 45 24 46 24 46 1 23 1 23 3 26 3 26 27 47 27 47 28 48 28 48 1 20 1 20 28 49 28 49 27 50 27 50 26 50 26 -169.7758 -47.4666 70.9405 17.5406 -162.8402 -45.3129 -165.7804 76.3902 14.2856 -165.9309 -58.6786 -179.1715 63.3338 171.4195 50.9266 -66.5681 58.8747 -63.0014 178.9353 -171.5588 66.5651 -51.4983 -82.1516 41.0749 159.2617 148.8838 -87.8897 30.2971 -118.6867 117.2613 -0.7596 61.1425 -62.9095 179.0696 179.8435 -0.2056 -0.005 179.9458 0.1108 -179.8597 179.9641 -0.0064 -179.955 0.016 0.0132 179.9841 -0.0192 179.9675 -179.9851 0.0017 179.3553 58.4137 -60.5487 -55.4043 -176.3459 64.6917 62.8151 -58.1265 -177.0889 -178.9561 61.136 -57.9058 55.8612 -64.0467 176.9115 -62.3379 177.7542 58.7124 56.6106 177.121 -66.2398 177.8063 -61.6833 54.9559 -63.1142 57.3962 174.0354 -57.2521 66.021 -176.7235 62.3791 -174.3479 -57.0923 -178.5646 -55.2916 61.964 -81.5678 159.0687 35.6456 153.6792 34.3156 -89.1075 38.0448 -81.3188 155.2581 62.5689 179.1113 -58.6343 -179.35 -62.8076 59.4468 -54.9631 61.5793 -176.1663 0.0145 -179.9738 -179.943 0.0686 179.999 -0.0185 -0.0555 179.927 179.9801 -0.0075 -0.0349 179.9775 0.0128 179.9869 -179.9701 0.004 -179.9738 -0.009 0.014 179.9788 0.5562 -179.2227 -179.0561 1.1649 179.8179 0.4712 -0.5548 -179.9014 179.4709 -0.0125 -0.7416 179.775 179.9847 0.0201 0.0106 -179.954 -0.4699 -179.9091 178.8549 -0.5843 -0.2848 -179.9585 179.182 -0.4918 0.8946 -179.4339 -179.6698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.6959999999997 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AuxInfo=1/0/N:28,27,26,25,23,19,9,10,11,12,20,13,18,24,8,14,17,15,22,21,16,1,7,5,6,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:50ClOOO1NNNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s5;s2s13;s6;s4s6s7;s7s15;s3s14;s15;s17;s2;s3s21;s19;s1s20s23;s21;s22;s25;s26s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s7;s19;s20;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.961335 0.000000 14.717556 2.919875 0.000000 7.618021 6.445605 8.614125 0.000000 10.040068 3.112250 4.958945 4.649477 0.000000 5.994094 7.023608 8.975645 2.412149 4.313503 0.000000 5.341877 8.595856 10.654017 2.397552 6.275122 2.249923 0.000000 7.138437 5.839953 7.711166 3.030257 2.931418 1.481037 3.683053 0.000000 8.110656 5.157315 6.650413 3.233844 2.494919 2.510636 4.373567 1.547656 0.000000 8.097083 5.085507 7.371928 3.262781 2.489127 2.512115 4.384132 1.547647 2.534350 0.000000 9.346645 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9.527685 7.198059 10.705064 11.876023 9.714784 8.745799 9.100987 7.902486 8.290565 6.466702 5.043800 12.092606 10.526854 12.769649 4.849138 12.928225 14.168802 2.825366 2.441053 14.318015 14.857598 2.450734 1.411831 1.416650 0.000000 6.849442 6.389385 8.059832 4.078213 3.305250 2.080644 4.306740 1.108892 2.168831 2.169254 2.770037 2.767548 4.552695 5.721301 2.621750 3.417525 3.994971 6.911117 2.747365 5.087035 7.692817 8.421243 4.155789 5.101277 8.480958 9.754074 9.810064 10.382662 0.000000 7.729898 6.036431 7.184496 3.730255 3.445597 2.762843 4.432034 2.190451 1.106403 3.499178 2.180445 3.927846 4.636092 5.211458 3.586535 3.446938 4.531979 6.371801 4.127286 5.698562 7.063463 7.566143 5.369421 6.009703 7.886367 8.752314 9.037135 9.423169 2.493448 0.000000 8.534172 4.888138 6.536165 2.552008 2.772112 2.760705 4.179784 2.173703 1.103606 2.798824 2.177001 3.343434 4.092326 4.453841 4.053545 2.867455 4.767339 5.850540 4.987385 6.122350 5.865911 6.598563 6.289685 6.737564 6.471159 7.736848 7.635220 8.198713 3.078658 1.793974 0.000000 8.528764 4.799015 7.278177 2.593076 2.756204 2.766860 4.198424 2.173457 2.793000 1.103688 3.326191 2.174355 4.083494 4.878462 4.051868 2.891950 4.774190 6.369268 4.975197 6.126125 6.002562 7.112997 6.278282 6.733173 6.355997 8.324060 7.691419 8.577241 3.079006 3.812429 2.603879 0.000000 7.703525 5.932329 8.308134 3.765386 3.441988 2.761436 4.442834 2.190903 3.499668 1.106293 3.926461 2.180305 4.643499 5.829609 3.569407 3.465940 4.525954 7.173649 4.092545 5.686778 7.267797 8.324165 5.334887 5.985393 7.741155 9.625008 9.128447 9.983283 2.498355 4.349038 3.814796 1.794582 0.000000 10.112022 3.969280 4.698524 5.012531 2.118555 4.670755 6.494992 3.486211 2.172470 3.923953 1.105623 3.403799 2.648248 2.865007 5.760351 5.225693 6.794992 3.885222 6.229480 8.056623 4.916932 5.218473 7.579286 8.358031 5.979648 6.456947 7.090961 7.293978 3.783194 2.516581 2.485554 4.134396 4.968004 0.000000 9.172705 4.905263 5.836768 5.328401 2.155270 4.179586 6.320494 2.822141 2.190982 3.370821 1.125444 2.759843 2.804784 3.788492 5.008972 5.165633 6.279219 4.683552 5.129833 7.429174 6.094547 6.481190 6.473717 7.466444 7.183197 7.820143 8.414535 8.691846 2.598687 2.487035 3.103665 4.041139 4.182299 1.792169 0.000000 9.145390 4.845663 6.682756 5.344631 2.163923 4.172498 6.319873 2.816859 3.374033 2.186466 2.767320 1.124527 2.826440 4.307796 4.991196 5.170426 6.267758 5.345274 5.099039 7.413181 6.253264 7.030357 6.441821 7.441576 7.105412 8.426576 8.490409 9.074532 2.589844 4.178403 4.053451 3.098750 2.484530 3.770498 2.597469 0.000000 10.094346 3.814492 6.237705 5.047712 2.108794 4.674125 6.509679 3.487760 3.926130 2.174627 3.396374 1.104728 2.652610 3.846691 5.752752 5.245559 6.796171 5.056106 6.206872 8.053004 5.199127 6.237222 7.555475 8.343228 5.797251 7.566193 7.208020 7.986455 3.783623 4.966996 4.147741 2.483903 2.521700 4.214747 3.757420 1.796694 0.000000 11.450389 3.356236 4.055060 6.769230 2.161554 6.145377 8.249344 4.676552 4.135476 4.387092 2.631185 3.002938 1.121235 2.177675 7.153639 6.935756 8.395039 2.634791 7.335391 9.625264 4.510223 4.782717 8.708909 9.719590 5.752069 6.173467 6.951220 7.129987 4.627685 4.758157 4.629430 4.852277 5.136633 2.764772 2.521702 2.942053 3.346591 0.000000 11.792274 2.446378 4.252419 6.478561 2.111674 6.229800 8.182580 4.837678 4.599203 3.986706 3.382480 2.527548 1.105014 2.139680 7.364091 6.820874 8.495098 2.957746 7.727358 9.786196 3.770331 4.485881 9.122909 10.022664 4.754248 5.864898 6.070671 6.539857 5.023154 5.503175 4.830499 4.223360 4.616173 3.714158 3.658832 2.848989 2.246825 1.790955 0.000000 12.097680 2.110195 2.687776 6.021292 2.623648 6.318097 7.981994 5.115663 3.997752 4.938517 2.886924 4.066039 2.192975 1.108286 7.578993 6.601077 8.520843 2.171409 8.181655 9.867033 2.762403 2.994493 9.574324 10.299948 3.952759 4.266452 4.988644 5.113647 5.577763 4.601686 3.853391 4.836741 5.968595 2.235007 3.613914 4.670463 4.357676 2.729743 3.045061 0.000000 13.529641 3.430066 2.060019 8.304569 4.078221 8.107192 10.039413 6.724613 5.753769 6.554950 4.285036 5.286822 2.864784 2.194903 9.198644 8.689403 10.341732 1.102217 9.479360 11.608391 3.818137 3.304866 10.843619 11.793464 5.227022 4.475295 6.034120 5.724237 6.817088 6.189307 5.980408 6.765351 7.436518 3.717220 4.377256 5.425423 5.496278 2.510761 3.452959 2.538864 0.000000 14.172042 2.699074 2.121640 8.576710 4.253943 8.558826 10.463629 7.157899 6.446193 6.589313 5.016038 5.198465 2.822431 2.184112 9.726047 9.065342 10.847835 1.108621 10.073463 12.159223 3.047879 2.820337 11.471613 12.400859 4.335182 4.024479 5.194521 5.070875 7.329532 7.123096 6.569673 6.703429 7.349108 4.714784 5.232454 5.430354 5.032518 2.857793 2.804428 3.094525 1.808935 0.000000 5.696806 9.133103 11.229027 2.710240 7.034110 3.220685 1.017392 4.603584 5.172859 5.187603 6.664593 6.677498 8.501506 9.075262 3.260959 2.134375 2.173878 10.556912 4.551746 2.962169 10.069031 11.050115 4.968872 4.315786 10.224505 12.061405 11.318056 12.184103 5.295366 5.231010 4.816825 4.840464 5.248029 7.225095 7.209510 7.212974 7.245895 9.066939 8.919438 8.584037 10.757591 11.149662 0.000000 4.971259 8.630267 10.197648 5.343995 5.534225 2.931847 4.459780 3.061240 4.114885 4.088093 4.876469 4.849380 6.698580 7.916275 2.191461 4.267224 3.469009 9.018174 1.093837 3.982207 9.938307 10.635836 2.178493 3.436474 10.718175 11.968717 12.046786 12.619494 2.246920 3.959587 4.964591 4.945484 3.915068 5.786268 4.458335 4.418945 5.753922 6.607702 7.117036 7.749912 8.802743 9.411542 5.450849 0.000000 2.919031 11.382090 13.338540 5.322700 8.796453 4.483573 2.925887 5.922252 6.770558 6.770089 8.222015 8.220108 10.253856 11.090666 3.480809 4.269185 2.194213 12.485175 3.981257 1.092865 12.465859 13.374788 3.469798 2.188536 12.795803 14.495784 13.971209 14.773772 6.102507 6.541051 6.839438 6.847313 6.534913 8.906022 8.402027 8.389481 8.907284 10.577040 10.676048 10.652412 12.503507 13.039080 2.951664 5.074870 0.000000 2.909030 11.102325 12.668028 6.962815 8.023624 4.730040 5.272604 5.371360 6.391837 6.368190 7.314638 7.288981 9.208867 10.409732 3.421135 5.724361 3.899840 11.509238 2.182933 3.461400 12.396020 13.105558 1.093135 2.173821 13.120854 14.419125 14.438594 15.042227 4.719407 6.046710 7.115872 7.099878 6.005358 8.153903 6.892262 6.854389 8.122428 9.094018 9.607286 10.190259 11.251582 11.913401 6.058490 2.510323 4.356892 0.000000 14.202425 2.611770 4.634647 6.978483 5.198682 8.257883 9.325786 7.389450 6.845096 6.440065 6.278366 5.859390 4.905273 4.049145 9.653351 7.995070 10.254254 4.796119 10.575718 11.649437 2.157166 3.433135 11.938473 12.393607 1.094553 3.926726 2.193940 3.453426 8.169503 7.774220 6.232665 5.762349 7.154000 6.113886 7.193421 6.815180 5.335950 5.924577 4.699539 4.322010 5.845523 4.889805 9.620414 10.371612 12.225294 12.722555 0.000000 16.871633 4.634856 2.611761 10.218945 7.248884 11.023344 12.432388 9.895740 8.766165 9.501853 7.701880 8.512009 6.292606 4.809150 12.338781 11.064221 13.163816 4.051085 13.004948 14.534630 3.435475 2.158063 14.395045 15.071553 3.926842 1.094632 3.453284 2.193891 10.391942 9.280924 8.417975 9.192110 10.451063 6.928180 8.292229 9.101414 8.388851 6.634034 6.554833 4.827592 4.608921 4.388345 12.858703 12.569383 15.230112 15.013864 5.020839 0.000000 16.460064 4.592357 5.333437 9.026364 7.467975 10.519213 11.421396 9.702459 8.960667 8.883630 8.370016 8.300061 7.012180 5.825596 11.928810 10.135756 12.445809 6.099865 12.901366 13.838882 3.431998 3.917859 14.257630 14.657049 2.172522 3.443680 1.094876 2.183822 10.503933 9.769107 8.265043 8.170247 9.645539 7.969450 9.287354 9.227113 7.828168 7.903276 6.899886 5.945631 7.111984 6.215919 11.606636 12.720459 14.345976 15.066037 2.527695 4.363802 0.000000 17.669630 5.333867 4.592110 10.450550 8.277789 11.713700 12.809605 10.757820 9.755449 10.165185 8.940220 9.380531 7.547441 6.107057 13.103702 11.482714 13.740901 5.823893 13.963586 15.136429 3.920260 3.430938 15.345947 15.856937 3.444026 2.172537 2.184235 1.094906 11.441258 10.397699 9.175216 9.612177 11.050076 8.288871 9.730978 10.168224 9.073277 8.181538 7.624573 6.131513 6.640311 6.031326 13.073996 13.672658 15.711560 16.082432 4.364204 2.527320 2.520872 0.000000 0.5469554 0.0473622 0.0451314 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= 299 299 302 302 304 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 17466 LenP2D= 53224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.06D-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= 291 291 293 294 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1661.28280688109 -1661.24956959439 0.033237286692 -1661.60638037713 -0.356810782736 -1661.50118723791 0.105193139223 -1661.73645584881 -0.235268610902 -1661.76077047074 -0.024314621931 -1661.76251079530 -0.001740324566 -1661.76278995077 -0.000279155463 -1661.76281236269 -0.000022411919 -1661.76296517350 -0.000152810817 -1661.76297546486 -0.000010291360 -1661.76297102093 0.000004443938 -1661.76297817991 -0.000007158982 -1661.76297836105 -0.000000181140 -1661.76297836947 -0.000000008421 -1661.76297836986 -0.000000000395 -1661.76297837000 -0.000000000136 -1661.76297836990 0.000000000104 -1661.76297837 18 1.656590420580e+03 -9.123529816966e+03 3.190721323607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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. 4.68338302e-01 1.23613357e+00 7.06435308e-02 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 17 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043880027 0.002289428 0.010980418 0.018999038 -0.004537371 -0.015957918 -0.009579679 0.022619920 0.016484492 -0.039903012 -0.025974758 -0.017385538 -0.001232998 -0.001788892 0.001509348 0.022510218 -0.008361423 0.002874629 -0.003446983 0.015864292 0.004064511 -0.018173930 -0.004174855 -0.005471781 -0.002780324 -0.002380705 0.004224974 -0.002943952 0.001221911 -0.009561610 0.009752636 -0.014839941 0.000019588 0.003242690 -0.010252381 -0.003509156 -0.003526435 -0.012629652 -0.004398930 0.003651097 0.022719611 -0.003986744 -0.022814193 0.003254360 -0.004374687 0.025384765 0.012730128 0.009920377 0.006425918 -0.022284671 -0.005378891 0.007572653 0.016199040 -0.007845541 0.003789678 0.009979099 0.003964321 0.013757701 -0.005312514 0.001589639 -0.005663181 -0.018640235 -0.003848554 -0.015974420 -0.012890658 0.008823419 0.010737642 0.006084525 0.004428991 -0.033084986 0.007795706 -0.005366017 0.000642407 -0.010599569 -0.002178718 -0.009078800 -0.002402130 0.004087521 0.000858488 -0.011164867 -0.003607658 -0.010144782 -0.002407336 0.005807548 0.006495237 0.004914748 0.003140346 0.002493767 0.001350713 0.006539060 0.000068506 -0.003370372 -0.005347765 -0.001425186 -0.005840672 0.002205877 0.004934351 0.004224315 -0.003127658 -0.008694624 -0.000014508 0.000139701 0.003206299 0.015173414 0.006438613 0.004274268 0.015663516 0.004656483 -0.005058622 0.000662481 -0.004270614 -0.000174863 0.014447811 0.007172095 -0.002099505 0.000107329 -0.005407228 0.002862932 0.000661742 0.007960076 0.000226535 0.004247805 0.003491314 0.001282939 -0.000732920 -0.009284864 -0.005286836 -0.004569113 -0.002647173 -0.004369704 0.005465543 0.000670959 0.005219929 -0.004298199 -0.000091528 0.003865307 0.002535009 0.001685790 0.006133049 0.000953669 -0.002811090 -0.001372999 0.006378636 0.001732647 -0.000216197 -0.005967663 -0.001359600 -0.005221861 -0.002109347 0.002606527 0.043880027 0.010319866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1661.79065245974 -1661.79091506588 -0.000262606133 -1661.79091214183 0.000002924046 -1661.79091736673 -0.000005224903 -1661.79138209137 -0.000464724637 -1661.79139099818 -0.000008906814 -1661.79138982783 0.000001170358 -1661.79139121693 -0.000001389102 -1661.79139125492 -0.000000037990 -1661.79139125666 -0.000000001743 -1661.79139125699 -0.000000000333 -1661.79139125706 -0.000000000067 -1661.79139126 12 1.654714416013e+03 -9.001973400210e+03 3.131132607356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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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0.88492 0.05375 -0.00786 0.13066 1.17437 0.81402 0.76809 0.27502 0.92106 0.78007 0.85733 -0.00976 0.03686 0.14109 1.17436 0.81413 0.74975 0.52797 0.90181 0.92839 0.79004 0.00781 0.09152 0.23862 1.17448 0.81403 0.74802 0.63909 0.74647 0.94447 0.84441 -0.05774 -0.03075 0.25396 1.17435 0.81410 0.74940 0.55949 0.90134 0.86526 0.86037 0.10671 0.12366 0.21717 1.17434 0.81410 0.74873 0.56053 0.87523 0.88934 0.86373 0.15106 0.09273 0.20787 1.17440 0.81419 0.75301 0.52412 0.87214 0.89336 0.84349 0.04152 0.17322 0.13689 1.17440 0.81419 0.75293 0.52402 0.89629 0.87397 0.83861 0.15931 0.07816 0.11404 0.51793 0.29144 0.51263 0.28530 0.50722 0.22361 0.50737 0.22599 0.51266 0.28481 0.51773 0.26745 0.50991 0.31908 0.51075 0.32597 0.51601 0.25588 0.51046 0.31293 0.51116 0.25233 0.51396 0.23025 0.51361 0.26231 0.51107 0.26864 0.48595 0.17987 0.51357 0.24805 0.50938 0.22660 0.51104 0.23581 0.51129 0.23829 0.51165 0.24099 0.51576 0.25653 0.51584 0.25654 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 Cl O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.065637 -0.275308 -0.262382 -0.248511 -0.052097 -0.254682 -0.456217 -0.035468 -0.436174 -0.434985 -0.389889 -0.386051 -0.397080 -0.030475 0.273255 0.139924 0.272314 -0.348931 -0.326520 -0.328062 0.239303 0.241857 -0.224396 -0.076444 -0.371836 -0.377678 -0.226310 -0.225921 0.190627 0.202070 0.269167 0.266649 0.202530 0.214822 0.171013 0.163278 0.228108 0.176613 0.236508 0.255790 0.224084 0.220296 0.334183 0.238379 0.264022 0.253156 0.250417 0.247360 0.227709 0.227619 0.00000 4.20063174e-01 1.23542456e+00 -6.13451190e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0677 3.1401 -0.1559 3.3204 -194.2866 -157.1254 -172.2434 -7.7385 -0.2650 -0.2609 -19.7348 17.4264 2.3084 -7.7385 -0.2650 -0.2609 -360.1095 -25.7791 -10.2312 -27.9725 -120.1472 -4.7279 -65.4012 -12.4527 -7.9442 -7.8133 -28881.5585 -1954.9058 -737.4047 -366.5012 -344.6470 -364.2584 -35.7479 -112.6105 -63.4674 -4190.2691 -4763.9836 -471.7473 -45.8698 41.0825 -97.5870 0 -1661.7913913 8.123E-9 1.277E-5 -14.6723486,12.9560925,1.7162561,-5.7533747,-0.1970573,-0.1940003 C01 [X(C21H22Cl1N3O3)] 0.4200632 1.2354246 -0.0613451 @ 0.000015519 0.000005153 0.000003648 0.000026733 0.000044767 -0.000004541 -0.000042582 -0.000024666 -0.000026394 0.000001373 -0.000005373 -0.000006395 -0.000009108 0.000007464 0.000004772 0.000006204 0.000005831 0.000031043 -0.000002865 -0.000003877 -0.000004501 -0.000004922 -0.000000470 -0.000002755 0.000003430 -0.000003209 -0.000006626 0.000002603 0.000020834 0.000000454 -0.000004289 0.000011401 0.000005685 0.000007202 0.000009134 -0.000014949 0.000007527 0.000003013 0.000007619 -0.000006787 -0.000048407 -0.000009973 -0.000004974 0.000004895 -0.000027234 0.000013425 0.000014401 -0.000019904 0.000010882 0.000007887 -0.000007465 0.000009349 -0.000000878 0.000000922 -0.000005933 -0.000003588 0.000012522 -0.000000209 -0.000001789 -0.000003355 -0.000038724 -0.000025685 0.000017557 0.000046173 0.000017229 0.000004048 0.000011990 0.000005401 0.000007474 -0.000030015 0.000005481 -0.000000423 0.000008705 0.000004785 -0.000005279 -0.000005905 -0.000014529 0.000002505 0.000000313 -0.000004498 -0.000014245 0.000005457 -0.000001298 -0.000009894 -0.000002783 -0.000002196 0.000015792 -0.000001393 -0.000010372 0.000002999 0.000001823 -0.000000154 0.000000226 -0.000000721 0.000007953 -0.000004668 -0.000000600 0.000009199 0.000001620 -0.000005183 -0.000010426 0.000004554 -0.000003489 -0.000013809 0.000009763 -0.000005844 -0.000005788 0.000012625 -0.000002269 0.000007590 0.000006514 -0.000002236 -0.000011329 0.000013796 -0.000002639 0.000022909 0.000006895 0.000002337 0.000000092 0.000005280 0.000004806 -0.000013598 0.000013713 -0.000002798 -0.000004016 0.000017531 0.000003027 0.000003937 -0.000012220 -0.000003587 0.000002122 0.000009107 0.000000849 0.000007077 -0.000006858 -0.000004817 0.000002762 0.000010652 -0.000000237 0.000002740 -0.000009658 -0.000000416 -0.000016502 -0.000003905 0.000003382 0.000000752 -0.000015412 0.000002217 -0.000008353 -0.000012663 377.6959999999997 AuxInfo=1/0/N:28,27,26,25,23,19,9,10,11,12,20,13,18,24,8,14,17,15,22,21,16,1,7,5,6,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:50ClOOO1NNNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s5;s2s13;s6;s4s6s7;s7s15;s3s14;s15;s17;s2;s3s21;s19;s1s20s23;s21;s22;s25;s26s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s7;s19;s20;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000170359 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H22ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.6959999999997 0 1 AuxInfo=1/0/N:28,27,26,25,23,19,9,10,11,12,20,13,18,24,8,14,17,15,22,21,16,1,7,5,6,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:50ClOOO1NNNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s5;s2s13;s6;s4s6s7;s7s15;s3s14;s15;s17;s2;s3s21;s19;s1s20s23;s21;s22;s25;s26s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s7;s19;s20;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23861.inp" -scrdir="/scratch/" chk=000170359-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 000170359 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 35 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 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 0 0 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 (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| 0.000446 0.000078 0.090535 0.024450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.464463e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.3349246505 332 772 332 105 105 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6959999999997 AuxInfo=1/0/N:28,27,26,25,23,19,9,10,11,12,20,13,18,24,8,14,17,15,22,21,16,1,7,5,6,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:50ClOOO1NNNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s5;s2s13;s6;s4s6s7;s7s15;s3s14;s15;s17;s2;s3s21;s19;s1s20s23;s21;s22;s25;s26s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s7;s19;s20;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.961335 0.000000 14.717556 2.919875 0.000000 7.618022 6.445605 8.614125 0.000000 10.040069 3.112250 4.958945 4.649477 0.000000 5.994095 7.023607 8.975645 2.412149 4.313503 0.000000 5.341877 8.595857 10.654017 2.397553 6.275123 2.249924 0.000000 7.138437 5.839953 7.711167 3.030257 2.931419 1.481037 3.683054 0.000000 8.110657 5.157315 6.650414 3.233844 2.494919 2.510636 4.373568 1.547656 0.000000 8.097083 5.085506 7.371928 3.262782 2.489127 2.512115 4.384133 1.547647 2.534350 0.000000 9.346646 4.163976 5.388746 4.521061 1.480282 3.855973 5.858346 2.528838 1.542443 2.928789 0.000000 9.331007 4.087336 6.238047 4.546166 1.481065 3.857184 5.867107 2.529583 2.934789 1.541972 2.453109 0.000000 11.383447 2.421257 3.860530 6.057600 1.477094 5.771030 7.751828 4.352428 3.824864 3.826689 2.466894 2.476691 0.000000 12.441876 1.486944 2.479658 6.481656 2.505220 6.652286 8.432920 5.344919 4.481743 4.903384 3.214591 3.771247 1.535582 0.000000 4.611855 8.357888 10.220052 3.544408 5.510651 1.410467 2.268970 2.579296 3.646299 3.637899 4.933180 4.925165 6.920076 7.901755 0.000000 6.397434 7.178441 9.263213 1.259192 4.908548 1.420515 1.419281 2.557651 3.150147 3.166765 4.583956 4.597540 6.380699 7.027709 2.320860 0.000000 4.076326 9.246699 11.199640 3.542192 6.604078 2.290582 1.400825 3.731475 4.635556 4.634927 6.061778 6.060261 8.059788 8.919291 1.431885 2.327473 0.000000 13.688917 2.456748 1.477616 7.990905 3.845300 8.040914 9.891200 6.680986 5.777054 6.298422 4.375341 5.029548 2.565780 1.536685 9.227407 8.499102 10.309248 0.000000 4.120476 9.037559 10.734163 4.896107 6.012299 2.573119 3.604764 3.230549 4.319043 4.299347 5.357000 5.337439 7.299304 8.428355 1.406020 3.704680 2.465123 9.630359 0.000000 2.785516 10.632074 12.542712 4.884110 7.922725 3.630164 2.560071 5.007408 5.926138 5.921943 7.324732 7.319372 9.359412 10.266249 2.478856 3.707244 1.404563 11.627357 2.888502 0.000000 14.173288 1.414108 2.481230 7.360332 4.441963 8.198836 9.618429 7.090084 6.265646 6.399982 5.323796 5.485615 3.714190 2.428008 9.562881 8.215327 10.371093 2.779734 10.307717 11.768676 0.000000 14.983311 2.480377 1.416143 8.368477 5.194614 9.077186 10.571347 7.911713 6.914776 7.404039 5.832988 6.395948 4.266606 2.794989 10.404743 9.172706 11.267430 2.420495 11.070452 12.649466 1.421924 0.000000 2.792846 10.451424 12.129451 5.936482 7.430198 3.795758 4.180670 4.630260 5.671668 5.652555 6.744039 6.723810 8.707876 9.840922 2.424388 4.686262 2.807003 11.028048 1.418068 2.482472 11.715767 12.477029 0.000000 1.826289 11.138453 12.929189 5.904911 8.238179 4.170462 3.757414 5.324121 6.318743 6.306442 7.573852 7.560256 9.602833 10.638943 2.785673 4.659761 2.392393 11.911842 2.447228 1.412055 12.347599 13.168279 1.410406 0.000000 14.705448 2.421504 3.759355 7.541367 5.349077 8.716273 9.891980 7.757799 7.035558 6.941532 6.312029 6.220446 4.841563 3.713176 10.114182 8.530692 10.781047 4.180861 10.983806 12.184964 1.409632 2.451215 12.369671 12.884315 0.000000 16.214205 3.759406 2.421237 9.392382 6.556232 10.294181 11.656212 9.195685 8.145308 8.699612 7.142840 7.757862 5.674557 4.192366 11.641276 10.279841 12.431985 3.710349 12.364116 13.818906 2.453463 1.409238 13.762280 14.400529 2.832511 0.000000 15.964786 3.719155 4.238610 8.671036 6.681655 9.983577 11.051441 9.068632 8.253934 8.313067 7.543232 7.615510 6.118580 4.852964 11.388611 9.718465 12.000101 5.036084 12.292235 13.402372 2.442326 2.822987 13.671002 14.148111 1.411702 2.450560 0.000000 16.675663 4.239012 3.719087 9.527685 7.198059 10.705064 11.876024 9.714784 8.745799 9.100987 7.902486 8.290566 6.466702 5.043800 12.092606 10.526855 12.769649 4.849138 12.928225 14.168803 2.825366 2.441053 14.318016 14.857598 2.450734 1.411830 1.416650 0.000000 6.849442 6.389385 8.059832 4.078214 3.305249 2.080645 4.306741 1.108892 2.168831 2.169254 2.770037 2.767548 4.552695 5.721300 2.621750 3.417526 3.994971 6.911116 2.747365 5.087035 7.692817 8.421243 4.155790 5.101278 8.480958 9.754074 9.810064 10.382662 0.000000 7.729898 6.036431 7.184496 3.730255 3.445596 2.762843 4.432035 2.190451 1.106403 3.499177 2.180445 3.927846 4.636092 5.211457 3.586536 3.446939 4.531979 6.371800 4.127287 5.698562 7.063463 7.566143 5.369422 6.009703 7.886367 8.752313 9.037135 9.423169 2.493448 0.000000 8.534172 4.888139 6.536165 2.552008 2.772112 2.760704 4.179784 2.173703 1.103605 2.798824 2.177000 3.343434 4.092326 4.453841 4.053544 2.867455 4.767339 5.850540 4.987385 6.122350 5.865912 6.598564 6.289685 6.737564 6.471160 7.736848 7.635221 8.198714 3.078657 1.793974 0.000000 8.528765 4.799015 7.278176 2.593076 2.756204 2.766860 4.198425 2.173458 2.792999 1.103689 3.326191 2.174355 4.083495 4.878462 4.051868 2.891951 4.774190 6.369268 4.975198 6.126126 6.002562 7.112997 6.278283 6.733173 6.355997 8.324059 7.691419 8.577241 3.079007 3.812429 2.603879 0.000000 7.703525 5.932328 8.308134 3.765386 3.441988 2.761435 4.442835 2.190903 3.499667 1.106293 3.926461 2.180304 4.643499 5.829608 3.569407 3.465941 4.525954 7.173648 4.092545 5.686778 7.267797 8.324165 5.334887 5.985393 7.741155 9.625007 9.128447 9.983283 2.498355 4.349038 3.814795 1.794582 0.000000 10.112023 3.969281 4.698524 5.012531 2.118555 4.670755 6.494993 3.486211 2.172470 3.923952 1.105623 3.403799 2.648248 2.865006 5.760351 5.225694 6.794991 3.885222 6.229481 8.056624 4.916932 5.218473 7.579287 8.358032 5.979648 6.456947 7.090962 7.293979 3.783194 2.516581 2.485555 4.134397 4.968004 0.000000 9.172705 4.905263 5.836769 5.328400 2.155269 4.179585 6.320494 2.822140 2.190981 3.370820 1.125444 2.759843 2.804785 3.788492 5.008972 5.165633 6.279218 4.683552 5.129833 7.429174 6.094548 6.481190 6.473717 7.466444 7.183198 7.820143 8.414535 8.691847 2.598686 2.487035 3.103664 4.041139 4.182298 1.792170 0.000000 9.145390 4.845663 6.682756 5.344631 2.163922 4.172497 6.319873 2.816858 3.374033 2.186465 2.767320 1.124527 2.826440 4.307796 4.991195 5.170426 6.267757 5.345274 5.099039 7.413181 6.253264 7.030358 6.441821 7.441576 7.105412 8.426576 8.490409 9.074533 2.589844 4.178403 4.053450 3.098750 2.484529 3.770498 2.597469 0.000000 10.094347 3.814492 6.237705 5.047712 2.108795 4.674125 6.509680 3.487760 3.926130 2.174627 3.396374 1.104729 2.652611 3.846691 5.752752 5.245559 6.796171 5.056106 6.206873 8.053005 5.199127 6.237222 7.555476 8.343229 5.797251 7.566192 7.208020 7.986455 3.783624 4.966997 4.147741 2.483903 2.521700 4.214748 3.757420 1.796695 0.000000 11.450389 3.356236 4.055060 6.769231 2.161553 6.145377 8.249345 4.676553 4.135476 4.387091 2.631185 3.002939 1.121236 2.177675 7.153639 6.935757 8.395039 2.634791 7.335392 9.625265 4.510223 4.782717 8.708909 9.719590 5.752069 6.173466 6.951220 7.129987 4.627685 4.758157 4.629431 4.852277 5.136633 2.764772 2.521702 2.942054 3.346592 0.000000 11.792274 2.446378 4.252418 6.478561 2.111674 6.229800 8.182581 4.837679 4.599202 3.986705 3.382480 2.527549 1.105013 2.139680 7.364091 6.820875 8.495098 2.957746 7.727358 9.786197 3.770331 4.485881 9.122910 10.022664 4.754248 5.864897 6.070671 6.539857 5.023154 5.503175 4.830499 4.223360 4.616173 3.714158 3.658832 2.848989 2.246825 1.790955 0.000000 12.097680 2.110196 2.687777 6.021292 2.623647 6.318097 7.981994 5.115663 3.997752 4.938516 2.886923 4.066039 2.192974 1.108286 7.578993 6.601077 8.520843 2.171410 8.181655 9.867033 2.762403 2.994494 9.574324 10.299948 3.952759 4.266452 4.988644 5.113648 5.577763 4.601685 3.853391 4.836740 5.968594 2.235006 3.613914 4.670463 4.357676 2.729743 3.045061 0.000000 13.529642 3.430066 2.060019 8.304569 4.078221 8.107192 10.039414 6.724613 5.753769 6.554949 4.285036 5.286823 2.864783 2.194903 9.198644 8.689404 10.341732 1.102216 9.479360 11.608392 3.818137 3.304865 10.843619 11.793464 5.227021 4.475294 6.034119 5.724237 6.817088 6.189307 5.980408 6.765351 7.436518 3.717220 4.377257 5.425423 5.496278 2.510761 3.452958 2.538865 0.000000 14.172042 2.699074 2.121641 8.576710 4.253943 8.558826 10.463630 7.157900 6.446193 6.589312 5.016039 5.198465 2.822431 2.184112 9.726047 9.065343 10.847835 1.108622 10.073463 12.159224 3.047879 2.820337 11.471614 12.400859 4.335182 4.024479 5.194521 5.070876 7.329532 7.123097 6.569674 6.703429 7.349107 4.714784 5.232454 5.430355 5.032518 2.857793 2.804427 3.094526 1.808935 0.000000 5.696807 9.133103 11.229027 2.710240 7.034110 3.220686 1.017391 4.603584 5.172859 5.187603 6.664593 6.677497 8.501506 9.075261 3.260959 2.134375 2.173878 10.556912 4.551746 2.962170 10.069031 11.050116 4.968873 4.315786 10.224505 12.061405 11.318056 12.184104 5.295367 5.231010 4.816825 4.840465 5.248029 7.225096 7.209510 7.212973 7.245895 9.066940 8.919439 8.584037 10.757591 11.149662 0.000000 4.971259 8.630267 10.197649 5.343996 5.534226 2.931847 4.459780 3.061240 4.114885 4.088093 4.876470 4.849381 6.698581 7.916275 2.191460 4.267224 3.469009 9.018174 1.093837 3.982207 9.938307 10.635837 2.178493 3.436473 10.718175 11.968717 12.046786 12.619495 2.246920 3.959588 4.964591 4.945484 3.915068 5.786268 4.458335 4.418944 5.753923 6.607703 7.117036 7.749912 8.802744 9.411543 5.450849 0.000000 2.919031 11.382090 13.338540 5.322700 8.796453 4.483573 2.925886 5.922252 6.770558 6.770089 8.222015 8.220107 10.253856 11.090665 3.480809 4.269184 2.194213 12.485174 3.981256 1.092864 12.465858 13.374788 3.469798 2.188536 12.795803 14.495784 13.971209 14.773772 6.102507 6.541051 6.839437 6.847312 6.534913 8.906022 8.402026 8.389480 8.907284 10.577040 10.676048 10.652411 12.503507 13.039080 2.951664 5.074870 0.000000 2.909030 11.102325 12.668029 6.962816 8.023624 4.730041 5.272605 5.371360 6.391837 6.368190 7.314639 7.288981 9.208868 10.409732 3.421136 5.724361 3.899841 11.509238 2.182933 3.461400 12.396020 13.105558 1.093135 2.173821 13.120855 14.419125 14.438595 15.042227 4.719407 6.046711 7.115872 7.099878 6.005358 8.153903 6.892262 6.854389 8.122428 9.094019 9.607286 10.190259 11.251582 11.913402 6.058491 2.510323 4.356892 0.000000 14.202425 2.611771 4.634647 6.978483 5.198683 8.257883 9.325787 7.389451 6.845096 6.440066 6.278366 5.859390 4.905274 4.049145 9.653352 7.995071 10.254254 4.796120 10.575719 11.649438 2.157166 3.433136 11.938474 12.393607 1.094554 3.926726 2.193940 3.453427 8.169504 7.774220 6.232666 5.762349 7.154000 6.113887 7.193422 6.815180 5.335950 5.924577 4.699540 4.322011 5.845523 4.889806 9.620415 10.371613 12.225294 12.722556 0.000000 16.871633 4.634856 2.611760 10.218945 7.248884 11.023344 12.432389 9.895741 8.766165 9.501852 7.701880 8.512009 6.292606 4.809150 12.338781 11.064222 13.163816 4.051085 13.004949 14.534630 3.435474 2.158062 14.395045 15.071553 3.926842 1.094633 3.453284 2.193891 10.391942 9.280924 8.417976 9.192110 10.451063 6.928180 8.292229 9.101415 8.388851 6.634034 6.554833 4.827593 4.608921 4.388345 12.858704 12.569384 15.230112 15.013865 5.020840 0.000000 16.460064 4.592357 5.333437 9.026363 7.467975 10.519213 11.421396 9.702459 8.960666 8.883629 8.370015 8.300061 7.012180 5.825596 11.928809 10.135756 12.445809 6.099865 12.901366 13.838882 3.431998 3.917859 14.257630 14.657049 2.172522 3.443680 1.094876 2.183822 10.503933 9.769106 8.265043 8.170247 9.645538 7.969450 9.287354 9.227113 7.828167 7.903276 6.899885 5.945631 7.111984 6.215919 11.606636 12.720459 14.345976 15.066037 2.527694 4.363802 0.000000 17.669630 5.333866 4.592109 10.450549 8.277788 11.713699 12.809605 10.757820 9.755448 10.165184 8.940219 9.380530 7.547440 6.107057 13.103701 11.482714 13.740901 5.823893 13.963586 15.136430 3.920260 3.430938 15.345947 15.856937 3.444025 2.172537 2.184234 1.094906 11.441258 10.397698 9.175216 9.612176 11.050076 8.288871 9.730977 10.168224 9.073276 8.181538 7.624572 6.131513 6.640311 6.031326 13.073996 13.672658 15.711559 16.082432 4.364203 2.527320 2.520872 0.000000 C21H22ClN3O3 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 0 377.6959999999997 AuxInfo=1/0/N:28,27,26,25,23,19,9,10,11,12,20,13,18,24,8,14,17,15,22,21,16,1,7,5,6,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:50ClOOO1NNNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s5s9;s5s10;s5;s2s13;s6;s4s6s7;s7s15;s3s14;s15;s17;s2;s3s21;s19;s1s20s23;s21;s22;s25;s26s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s7;s19;s20;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5469554 0.0473622 0.0451314 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= 23436 NPrTT= 118994 LenC2= 17466 LenP2D= 53224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.06D-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= 292 295 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1661.34467065984 -1661.23569245212 0.108978207720 -1661.62773289903 -0.392040446908 -1661.55881924175 0.068913657271 -1661.74194825985 -0.183129018097 -1661.78998638296 -0.048038123113 -1661.79096973009 -0.000983347127 -1661.79144303569 -0.000473305594 -1661.79148579017 -0.000042754481 -1661.79131033382 0.000175456343 -1661.79131889350 -0.000008559672 -1661.79131567658 0.000003216913 -1661.79132111540 -0.000005438813 -1661.79132125465 -0.000000139252 -1661.79132126021 -0.000000005567 -1661.79132126099 -0.000000000778 -1661.79132126099 -0.000000000002 -1661.79132126105 -0.000000000059 -1661.79132126 18 1.654714766387e+03 -9.001973751281e+03 3.131132738983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 6.36D+02 1.23D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 2.12D+02 1.99D+00. 150 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 8.47D-01 1.60D-01. 150 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 6.72D-04 3.15D-03. 110 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.45D-07 3.44D-05. 15 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.82D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 4.33D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 728 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.995 -40.793 253.124 9.645 8.135 161.525 616.582 -100.927 519.920 32.266 27.829 287.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8376.600S Wed Sep 6 17:38:20 2017 -100.70545 -18.79406 -18.78923 -18.74440 -14.06027 -14.05804 -13.99883 -10.03623 -9.97295 -9.97268 -9.96885 -9.96668 -9.96412 -9.96031 -9.95925 -9.95817 -9.93793 -9.93343 -9.93225 -9.93196 -9.93007 -9.92667 -9.90230 -9.90151 -9.90104 -9.90060 -9.89962 -9.89916 -9.18447 -7.01028 -6.99640 -6.99621 -0.98543 -0.98393 -0.95104 -0.91882 -0.86140 -0.85198 -0.81282 -0.77572 -0.76480 -0.74331 -0.71700 -0.70042 -0.69397 -0.68066 -0.67279 -0.65677 -0.63995 -0.61442 -0.58831 -0.58003 -0.57300 -0.56873 -0.55163 -0.54370 -0.51638 -0.51449 -0.50600 -0.49044 -0.48303 -0.47145 -0.45791 -0.44516 -0.43516 -0.43453 -0.43030 -0.42153 -0.41981 -0.41546 -0.41474 -0.40261 -0.39522 -0.39121 -0.38783 -0.38036 -0.37473 -0.36870 -0.36359 -0.35865 -0.35751 -0.35512 -0.34875 -0.34353 -0.33752 -0.32577 -0.32334 -0.31838 -0.31674 -0.31232 -0.30887 -0.30383 -0.29904 -0.28672 -0.28424 -0.27261 -0.27158 -0.25715 -0.25584 -0.22777 -0.22420 -0.20431 -0.19228 -0.18320 -0.17281 -0.05903 -0.03812 -0.03029 -0.02043 -0.01963 0.00032 0.02541 0.04464 0.05720 0.06516 0.06947 0.07847 0.08208 0.08732 0.08936 0.09228 0.09761 0.10351 0.11107 0.11577 0.12176 0.12401 0.12890 0.13660 0.13716 0.14150 0.14478 0.14923 0.15083 0.15389 0.15676 0.15735 0.16046 0.16354 0.16794 0.17477 0.17957 0.18247 0.18421 0.18684 0.18938 0.19471 0.20220 0.20676 0.21270 0.22066 0.22590 0.23221 0.23275 0.23617 0.24858 0.24980 0.25576 0.25832 0.26835 0.27022 0.27908 0.28020 0.28217 0.28497 0.29599 0.29703 0.29982 0.30471 0.31278 0.31984 0.32955 0.33194 0.33958 0.34137 0.34362 0.35130 0.35419 0.35655 0.35963 0.36312 0.36832 0.37003 0.37172 0.37357 0.37573 0.37797 0.38634 0.38665 0.39392 0.39766 0.40297 0.40497 0.40741 0.41068 0.41405 0.41943 0.42655 0.42850 0.43281 0.44304 0.44883 0.45685 0.46303 0.46413 0.47059 0.47583 0.48079 0.48830 0.49747 0.50162 0.50765 0.51224 0.51912 0.53695 0.54667 0.55806 0.58192 0.58631 0.59297 0.60275 0.61270 0.61795 0.61957 0.62692 0.63480 0.63885 0.66038 0.66433 0.67836 0.68896 0.70353 0.72121 0.72873 0.73776 0.76638 0.77793 0.79556 0.80727 0.81162 0.82359 0.82394 0.84066 0.84116 0.84262 0.85941 0.87495 0.88742 0.89979 0.90298 0.91084 0.92359 0.92574 0.93111 0.94344 0.95163 0.95741 0.96465 0.97700 0.98810 0.99779 1.00185 1.01128 1.01791 1.02691 1.05456 1.06304 1.06749 1.08413 1.08554 1.10876 1.11198 1.11798 1.12047 1.13938 1.14263 1.15321 1.15978 1.17213 1.19306 1.19796 1.20851 1.22433 1.24695 1.25569 1.27815 1.29620 1.31292 1.33821 1.38717 1.39565 1.40830 1.47174 1.48304 1.48523 1.55248 1.63276 1.71260 1.77758 1.79653 5.87247 5.90684 5.90749 8.80708 22.25814 22.29386 22.42086 22.46825 22.49418 22.51517 22.53714 22.56338 22.56643 22.57654 22.58572 22.60273 22.62612 22.63171 22.64261 22.66529 22.67040 22.67623 22.68001 22.75568 22.77514 31.47835 31.53855 31.55362 41.55619 41.56469 41.57105 217.70965 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 Cl O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.065648 -0.275341 -0.262374 -0.248506 -0.051900 -0.254822 -0.456122 -0.034804 -0.436555 -0.435129 -0.389704 -0.386450 -0.397324 -0.030255 0.273407 0.139842 0.272332 -0.349084 -0.326670 -0.328021 0.239398 0.241797 -0.224474 -0.076390 -0.371869 -0.377659 -0.226265 -0.225955 0.190459 0.202093 0.269208 0.266680 0.202568 0.214817 0.170997 0.163301 0.228175 0.176629 0.236598 0.255753 0.224101 0.220317 0.334165 0.238390 0.264015 0.253178 0.250411 0.247361 0.227688 0.227639 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 28 Cl O O 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 -0.065648 -0.275341 -0.262374 -0.248506 -0.051900 -0.254822 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