Gaussian 09 GINC-KIMIK2034 CBGUSER 000259211 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.3171999999998 0 1 AuxInfo=1/0/N:26,19,15,17,14,12,13,21,11,18,10,22,24,25,16,23,6,4,7,8,20,9,5,3,2,1/CRV:12.3,13.3,14.3,15.3,16.3,21.3,24.2,25.1/rA:57SO1N2CCCCCCCCCCCCC3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s8s12;s6;s5;s9;s14s16;s9;s9;s3s8;s18;s16;s2s21s22;s1s20;s1s3;s25;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21958.inp" -scrdir="/scratch/" chk=000259211.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 000259211 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 32 16 14 12 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 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 R60 R61 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 25 26 26 26 24 25 23 20 25 5 6 12 27 8 10 15 7 14 28 9 11 29 13 20 30 16 18 19 11 31 32 33 34 13 35 36 37 38 17 39 40 41 42 43 17 22 44 45 21 46 47 48 49 50 24 23 51 52 23 53 54 26 55 56 57 1.7357 1.7894 1.2138 1.4221 1.3114 1.5627 1.5347 1.5373 1.1211 1.5687 1.539 1.5341 1.5554 1.5365 1.1163 1.5645 1.5455 1.1198 1.5543 1.497 1.1196 1.5302 1.5543 1.5391 1.539 1.1051 1.1057 1.1081 1.1067 1.5476 1.1003 1.1028 1.1057 1.1006 1.5304 1.1067 1.1075 1.0954 1.0948 1.0978 1.5039 1.3436 1.1124 1.11 1.5262 1.1093 1.107 1.0957 1.096 1.0961 1.3693 1.5164 1.1089 1.1091 1.4747 1.0914 1.0743 1.4686 1.1027 1.1024 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 24 20 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 11 5 5 5 13 13 20 7 7 7 16 16 18 5 5 5 11 11 31 7 7 7 10 10 33 4 4 4 13 13 35 8 8 8 12 12 37 6 6 6 17 17 39 5 5 5 41 41 42 9 9 17 14 14 14 16 16 44 9 9 9 21 21 46 9 9 9 48 48 49 3 3 8 18 18 18 23 23 51 16 16 23 2 2 21 1 1 20 1 1 3 25 25 25 55 55 56 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 25 25 6 12 27 12 27 27 8 10 15 10 15 15 7 14 28 14 28 28 9 11 29 11 29 29 13 20 30 20 30 30 16 18 19 18 19 19 11 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 17 22 22 16 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 8 24 24 23 51 52 51 52 52 23 53 53 21 22 22 20 54 54 3 26 26 55 56 57 56 57 57 90.1579 112.605 110.9129 103.8115 108.062 119.3369 107.2642 106.9641 100.3703 107.263 113.6422 115.102 109.8483 110.3521 107.8776 111.1508 109.6523 109.7141 109.365 109.0567 111.5291 111.7412 107.1777 111.605 106.9318 107.5506 103.9225 113.3603 108.5509 115.3794 108.1051 107.275 110.0537 107.782 112.014 109.9302 107.0024 110.0643 110.1003 110.5521 110.442 110.0951 109.6976 105.8739 113.713 109.7081 109.5587 108.9552 108.7618 105.8401 104.5904 111.8985 111.4193 111.6186 110.8342 106.5795 107.1862 111.2851 110.3544 110.3421 111.5723 106.1573 110.9468 110.0578 110.3921 109.7167 109.8552 105.7425 111.2397 111.9052 111.3973 107.7721 106.7763 107.5047 117.1918 122.742 119.9558 112.6558 110.0677 109.4037 108.291 111.043 105.1019 113.3432 109.3243 109.6831 108.9315 109.4225 105.8613 111.4584 111.4007 111.5379 107.2842 107.2817 107.6494 120.5584 114.5977 124.8439 111.2535 110.6772 111.1328 109.7953 108.5904 105.1994 123.9561 122.1781 113.8648 121.2978 122.6102 116.0689 110.4033 121.43 128.1665 112.2359 119.841 127.9231 111.9459 112.0064 111.4371 107.4539 106.8174 106.8714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 25 25 24 24 25 25 20 20 6 6 6 12 12 12 27 27 27 5 5 5 12 12 12 27 27 27 5 5 5 6 6 6 27 27 27 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 9 9 9 29 29 29 5 5 5 20 20 20 30 30 30 5 5 13 13 30 30 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 5 5 5 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 6 6 6 39 39 39 40 40 40 9 9 9 22 22 22 9 9 17 17 9 9 9 46 46 46 47 47 47 3 3 8 8 18 18 51 51 52 52 16 16 53 53 1 1 1 3 3 3 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 24 24 25 25 20 20 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 20 54 3 26 8 24 1 26 8 10 15 8 10 15 8 10 15 7 14 28 7 14 28 7 14 28 13 35 36 13 35 36 13 35 36 13 20 30 13 20 30 13 20 30 11 31 32 11 31 32 11 31 32 41 42 43 41 42 43 41 42 43 9 11 29 9 11 29 9 11 29 17 39 40 17 39 40 17 39 40 16 18 19 16 18 19 16 18 19 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 3 24 3 24 3 24 17 22 17 22 17 22 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 7 33 34 7 33 34 7 33 34 8 37 38 8 37 38 8 37 38 16 44 45 16 44 45 16 44 45 14 44 45 14 44 45 23 53 23 53 23 51 52 23 51 52 23 51 52 1 54 1 54 2 22 2 22 2 22 2 21 2 21 55 56 57 55 56 57 0.1329 -179.7059 -0.0998 179.8572 -179.8662 0.0673 0.0386 -179.9141 174.1273 -65.3094 56.9397 44.7776 165.3409 -72.41 -68.5635 51.9997 174.2489 62.2512 -177.4283 -56.771 -177.2234 -56.9029 63.7544 -55.545 64.7756 -174.5671 -33.5788 -154.5723 86.216 -157.622 81.3845 -37.8272 80.5503 -40.4432 -159.6549 -38.5401 -164.561 76.3515 -153.3041 80.675 -38.4125 81.4262 -44.5947 -163.6822 58.6945 -63.1716 179.9892 169.411 47.5449 -69.2943 -65.5813 172.5527 55.7134 -174.1479 -53.5344 66.8467 74.3254 -165.0612 -44.6801 -53.6235 66.99 -172.6289 -179.6823 -53.9886 63.597 59.0982 -175.208 -57.6225 -60.4774 65.2163 -177.1981 -178.0781 60.2985 -56.0526 -58.8502 179.5264 63.1753 60.914 -60.7093 -177.0604 -51.3765 -171.2544 67.528 -177.1455 62.9766 -58.241 65.4936 -54.3843 -175.6019 51.4394 -70.8501 173.3675 177.0914 54.8019 -60.9805 -65.9218 171.7887 56.0063 18.9057 -101.825 140.5897 143.6385 22.9078 -94.6775 -96.3018 142.9675 25.3822 99.1902 -80.7361 -20.4788 159.5949 -140.9919 39.0818 46.4652 -137.362 165.0315 -18.7957 -75.4647 100.708 166.4786 44.757 -70.9038 46.5226 -75.199 169.1402 -71.0951 167.1832 51.5225 66.2911 -173.9118 -53.596 -173.0184 -53.2213 67.0945 -53.601 66.1961 -173.4881 -53.9119 68.7923 -176.2806 68.225 -169.0708 -54.1436 -175.6501 -52.9459 61.9812 8.9141 130.2407 -112.0024 130.0929 -108.5805 9.1764 -111.2724 10.0542 127.811 52.6355 -68.3318 176.6598 174.4585 53.4912 -61.5172 -69.7026 169.3301 54.3217 -47.6987 74.2782 -170.813 136.0166 -102.0064 12.9024 -0.8385 179.5551 175.2322 -4.3743 -55.1384 -177.4951 65.9973 66.8027 -55.554 -172.0615 -177.9003 59.743 -56.7645 -0.1416 179.6835 179.7886 -0.3863 -147.3816 34.3212 -24.5168 157.186 90.0055 -88.2917 174.7395 -6.9878 -5.6247 172.648 -60.5538 60.2186 179.8874 119.3957 -119.8319 -0.1631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 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 57 57 57 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= 24753 NPrTT= 122903 LenC2= 20931 LenP2D= 64695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.48D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00254 0.00312 0.00336 0.00436 0.00470 0.00526 0.00577 0.00715 0.00740 0.01075 0.01151 0.01182 0.01373 0.01384 0.01543 0.01559 0.01966 0.01993 0.02115 0.02136 0.02324 0.02681 0.02814 0.03225 0.03286 0.03437 0.03462 0.03819 0.03881 0.04060 0.04191 0.04290 0.04351 0.04538 0.04596 0.04692 0.04731 0.04797 0.04828 0.04897 0.04998 0.05056 0.05169 0.05289 0.05346 0.05357 0.05451 0.05480 0.05541 0.05583 0.05676 0.05730 0.05869 0.05985 0.06123 0.06880 0.06994 0.07245 0.07393 0.07449 0.07592 0.07673 0.07903 0.08020 0.08060 0.08117 0.08433 0.08547 0.08800 0.09358 0.09390 0.09999 0.10983 0.11355 0.11629 0.11857 0.12525 0.13568 0.13904 0.14315 0.14762 0.15629 0.15974 0.15984 0.15995 0.16000 0.16001 0.16004 0.16021 0.16034 0.16055 0.16131 0.16640 0.18427 0.18910 0.19526 0.19918 0.21116 0.21958 0.22175 0.24199 0.24513 0.24880 0.24965 0.25046 0.25161 0.25369 0.26178 0.26250 0.26684 0.26998 0.27031 0.27273 0.28059 0.28207 0.28552 0.28664 0.28751 0.28817 0.28980 0.29181 0.29687 0.29879 0.30764 0.31262 0.31490 0.31607 0.31702 0.32137 0.32352 0.32596 0.32681 0.32710 0.32735 0.32786 0.32867 0.32916 0.32938 0.32959 0.33020 0.33057 0.33097 0.33132 0.33176 0.33399 0.33403 0.33431 0.33624 0.33709 0.33988 0.34125 0.34130 0.34200 0.34231 0.34390 0.34511 0.34670 0.35919 0.36754 0.41542 0.49115 0.54179 0.61677 0.87817 RFO step: Lambda=-7.17745032D-07. 1 2 0.00113732 0.00000078 0.00000078 0.00000069 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 R58 R59 R60 R61 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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 3.39018 3.50233 2.39974 2.67322 2.49162 2.95077 2.91428 2.92636 2.10923 2.97752 2.92286 2.93065 2.95655 2.91876 2.09900 2.99638 2.94249 2.10837 2.96920 2.85370 2.09646 2.91063 2.95114 2.95292 2.93501 2.09980 2.09424 2.09099 2.08948 2.96208 2.08716 2.09171 2.08440 2.08758 2.92406 2.09094 2.09722 2.08775 2.08588 2.08416 2.86718 2.59433 2.10023 2.08893 2.91464 2.09605 2.08936 2.08658 2.08772 2.08629 2.62007 2.88637 2.08715 2.09662 2.78913 2.07526 2.05688 2.83413 2.08858 2.08847 2.08214 1.51731 1.98212 1.98127 1.81607 1.84579 2.08728 1.85452 1.86299 1.73363 1.88168 1.97557 2.00846 1.92690 1.93073 1.89837 1.94587 1.90011 1.92192 1.91109 1.88618 1.98183 1.95715 1.83904 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0.00019 0.00013 -0.00003 0.00007 0.00000 0.00007 0.00017 0.00011 -0.00075 -0.00087 -0.00069 -0.00083 -0.00095 -0.00077 -0.00052 -0.00064 -0.00046 0.00001 -0.00019 0.00006 0.00016 -0.00004 0.00021 0.00015 -0.00005 0.00020 -0.00043 -0.00022 -0.00040 -0.00045 -0.00024 -0.00042 -0.00035 -0.00014 -0.00032 0.00030 0.00012 0.00017 0.00036 0.00018 0.00023 0.00004 0.00000 -0.00002 -0.00006 -0.00003 -0.00013 -0.00038 -0.00025 -0.00035 -0.00060 -0.00007 -0.00017 -0.00043 0.00267 0.00004 0.00130 -0.00133 0.00016 0.00000 0.00020 0.00005 0.00043 0.00028 -0.00017 -0.00002 -0.00014 0.00001 0.00060 0.00054 0.00060 -0.00082 -0.00087 -0.00082 3.39048 3.50249 2.39999 2.67312 2.49163 2.95064 2.91425 2.92641 2.10931 2.97759 2.92263 2.93080 2.95649 2.91882 2.09909 2.99611 2.94240 2.10846 2.96930 2.85378 2.09646 2.91061 2.95105 2.95308 2.93498 2.09984 2.09415 2.09100 2.08946 2.96214 2.08707 2.09175 2.08436 2.08756 2.92405 2.09091 2.09721 2.08778 2.08594 2.08410 2.86725 2.59436 2.10024 2.08889 2.91466 2.09602 2.08935 2.08657 2.08771 2.08628 2.61999 2.88630 2.08708 2.09662 2.78895 2.07525 2.05687 2.83432 2.08853 2.08844 2.08211 1.51729 1.98219 1.98135 1.81611 1.84564 2.08725 1.85466 1.86289 1.73375 1.88165 1.97545 2.00861 1.92709 1.93046 1.89848 1.94598 1.89989 1.92192 1.91110 1.88616 1.98190 1.95724 1.83889 1.96954 1.83934 1.86352 1.81293 2.03631 1.85224 1.98949 1.89595 1.86928 1.89943 1.89421 1.95037 1.91809 1.88577 1.91591 1.93934 1.90361 1.93643 1.90322 1.91154 1.86805 1.97501 1.91872 1.91392 1.90232 1.89275 1.85723 1.81600 1.96128 1.92924 1.95384 1.93471 1.87001 1.85402 1.91418 1.92769 1.94672 1.95013 1.87172 1.94560 1.92423 1.90505 1.90872 1.91062 1.86795 1.91962 1.95653 1.95478 1.87833 1.86484 1.88582 2.04350 2.14189 2.09732 1.96402 1.88681 1.93422 1.89722 1.91884 1.85905 1.99182 1.89135 1.91250 1.89318 1.90455 1.86625 1.93386 1.93321 1.95488 1.88004 1.88306 1.87588 2.10578 1.99230 2.18511 1.94798 1.94656 1.93004 1.89755 1.87915 1.85907 2.16638 2.10003 2.01566 2.13156 2.12680 2.02379 1.95602 2.08977 2.23737 1.97695 2.10389 2.20233 1.94716 1.94789 1.89876 1.87661 1.89589 1.89627 0.00375 -3.13061 -0.00103 3.13689 -3.13528 0.00501 -0.00193 -3.13961 3.11877 -1.06528 1.07565 0.82162 2.92075 -1.22150 -1.13791 0.96122 3.10215 1.01741 3.14012 -1.06390 -3.11049 -0.98777 1.09139 -1.00379 1.11893 -3.08509 -0.60232 -2.71955 1.47547 -2.83589 1.33007 -0.75810 1.34472 -0.77250 -2.86067 -0.72048 -2.92572 1.27710 -2.72386 1.35408 -0.72629 1.35887 -0.84637 -2.92674 0.99050 -1.10808 3.12161 2.90666 0.80807 -1.24542 -1.17781 3.00679 0.95330 -3.10943 -1.02041 1.10280 1.24783 -2.94634 -0.82313 -0.99584 1.09318 -3.06679 3.11921 -0.90562 1.11505 0.98188 -3.04295 -1.02227 -1.08970 1.16866 -3.09385 -3.08465 1.07518 -0.97192 -0.97559 -3.09894 1.13715 1.11122 -1.01213 -3.05924 -0.88074 -2.96771 1.20033 -3.13286 1.06335 -1.05179 1.12315 -0.96382 -3.07896 0.90087 -1.23055 3.01651 -3.11754 1.03422 -1.00190 -1.10482 3.04693 1.01081 0.36995 -1.73618 2.48775 2.60441 0.49827 -1.56098 -1.59623 2.58081 0.52156 1.43641 -1.70372 -0.67802 2.46504 -2.77560 0.36745 0.83473 -2.34013 2.90677 -0.26808 -1.28624 1.82209 2.85526 0.74410 -1.28642 0.78001 -1.33116 2.92150 -1.29171 2.88031 0.84979 1.12134 -3.07640 -0.98233 -3.07270 -0.98726 1.10681 -0.98116 1.10428 -3.08483 -0.94895 1.19162 -3.07649 1.14987 -2.99275 -0.97767 -3.09445 -0.95388 1.06119 0.13710 2.22210 -1.96626 2.25928 -1.93891 0.15592 -1.93696 0.14804 2.24287 0.92137 -1.17404 3.07790 3.05369 0.95828 -1.07296 -1.18810 2.99967 0.96843 -0.87788 1.21150 -3.04295 2.29608 -1.89772 0.13101 -0.08703 3.10766 3.02030 -0.06819 -0.95025 -3.07662 1.14124 1.15990 -0.96647 -3.03180 -3.09607 1.06074 -1.00459 -0.00573 3.12787 3.13448 -0.01510 -2.61536 0.57436 -0.46095 2.72878 1.54659 -1.54686 3.11836 -0.07122 -0.07401 3.01959 -1.05368 1.04616 3.13830 2.08374 -2.09960 -0.00747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000025 0.005195 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407191e-06 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 R58 R59 R60 R61 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 25 26 26 26 24 25 23 20 25 5 6 12 27 8 10 15 7 14 28 9 11 29 13 20 30 16 18 19 11 31 32 33 34 13 35 36 37 38 17 39 40 41 42 43 17 22 44 45 21 46 47 48 49 50 24 23 51 52 23 53 54 26 55 56 57 1.794 1.8534 1.2699 1.4146 1.3185 1.5615 1.5422 1.5486 1.1162 1.5756 1.5467 1.5508 1.5645 1.5445 1.1107 1.5856 1.5571 1.1157 1.5712 1.5101 1.1094 1.5402 1.5617 1.5626 1.5531 1.1112 1.1082 1.1065 1.1057 1.5675 1.1045 1.1069 1.103 1.1047 1.5473 1.1065 1.1098 1.1048 1.1038 1.1029 1.5172 1.3729 1.1114 1.1054 1.5424 1.1092 1.1056 1.1042 1.1048 1.104 1.3865 1.5274 1.1045 1.1095 1.4759 1.0982 1.0885 1.4998 1.1052 1.1052 1.1018 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 24 20 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 11 5 5 5 13 13 20 7 7 7 16 16 18 5 5 5 11 11 31 7 7 7 10 10 33 4 4 4 13 13 35 8 8 8 12 12 37 6 6 6 17 17 39 5 5 5 41 41 42 9 9 17 14 14 14 16 16 44 9 9 9 21 21 46 9 9 9 48 48 49 3 3 8 18 18 18 23 23 51 16 16 23 2 2 21 1 1 20 1 1 3 25 25 25 55 55 56 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 25 25 6 12 27 12 27 27 8 10 15 10 15 15 7 14 28 14 28 28 9 11 29 11 29 29 13 20 30 20 30 30 16 18 19 18 19 19 11 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 17 22 22 16 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 8 24 24 23 51 52 51 52 52 23 53 53 21 22 22 20 54 54 3 26 26 55 56 57 56 57 57 86.9353 113.567 113.5185 104.0532 105.7561 119.5926 106.256 106.7414 99.3298 107.8121 113.1919 115.0762 110.4032 110.6227 108.7684 111.4902 108.8684 110.118 109.4973 108.07 113.5505 112.1364 105.369 112.8448 105.3858 106.7763 103.8687 116.6851 106.1264 113.9752 108.6397 107.0992 108.8306 108.5307 111.7548 109.8972 108.0487 109.7641 111.1315 109.0648 110.9534 109.0456 109.5192 107.0187 113.1704 109.9331 109.6579 108.9971 108.4449 106.4024 104.0426 112.3707 110.5439 111.9444 110.8584 107.141 106.2327 109.6824 110.4493 111.5363 111.7329 107.2321 111.4699 110.2511 109.1589 109.3666 109.4677 107.0198 109.9915 112.1064 111.9909 107.6275 106.8423 108.0462 117.0824 122.7249 120.1654 112.5245 108.1129 110.817 108.7117 109.9466 106.5069 114.124 108.3756 109.5752 108.4719 109.1231 106.919 110.8032 110.7593 112.0163 107.7159 107.8876 107.4808 120.6498 114.1447 125.2054 111.616 111.5291 110.5879 108.7153 107.6789 106.5035 124.1247 120.3298 115.4815 122.1288 121.8621 115.9492 112.0761 119.7262 128.197 113.2749 120.5277 126.1972 111.5716 111.6077 108.811 107.5192 108.6122 108.6342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 25 25 24 24 25 25 20 20 6 6 6 12 12 12 27 27 27 5 5 5 12 12 12 27 27 27 5 5 5 6 6 6 27 27 27 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 9 9 9 29 29 29 5 5 5 20 20 20 30 30 30 5 5 13 13 30 30 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 5 5 5 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 6 6 6 39 39 39 40 40 40 9 9 9 22 22 22 9 9 17 17 9 9 9 46 46 46 47 47 47 3 3 8 8 18 18 51 51 52 52 16 16 53 53 1 1 1 3 3 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 24 24 25 25 20 20 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 20 54 3 26 8 24 1 26 8 10 15 8 10 15 8 10 15 7 14 28 7 14 28 7 14 28 13 35 36 13 35 36 13 35 36 13 20 30 13 20 30 13 20 30 11 31 32 11 31 32 11 31 32 41 42 43 41 42 43 41 42 43 9 11 29 9 11 29 9 11 29 17 39 40 17 39 40 17 39 40 16 18 19 16 18 19 16 18 19 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 3 24 3 24 3 24 17 22 17 22 17 22 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 7 33 34 7 33 34 7 33 34 8 37 38 8 37 38 8 37 38 16 44 45 16 44 45 16 44 45 14 44 45 14 44 45 23 53 23 53 23 51 52 23 51 52 23 51 52 1 54 1 54 2 22 2 22 2 22 2 21 2 21 55 56 57 55 56 0.3965 -179.3256 -0.2418 179.6192 -179.704 0.2956 0.0255 -179.8262 178.7058 -61.0348 61.6573 47.091 167.3504 -69.9576 -65.1905 55.0689 177.761 58.3285 179.9429 -60.9241 -178.188 -56.5735 62.5595 -57.4806 64.1339 -176.7331 -34.5189 -155.8183 84.5386 -162.4868 76.2138 -43.4292 77.0491 -44.2503 -163.8934 -41.2937 -167.6306 73.1679 -156.0736 77.5896 -41.6119 77.8443 -48.4926 -167.694 56.712 -63.5344 178.8243 166.4881 46.2416 -71.3997 -67.5428 172.2108 54.5695 -178.1442 -58.4359 63.2078 71.5191 -168.7725 -47.1288 -57.026 62.6823 -175.674 178.7019 -51.9138 63.8698 56.254 -174.3616 -58.578 -62.4394 66.9449 -177.2714 -176.7421 61.595 -55.6931 -55.9136 -177.5766 65.1354 63.651 -58.012 -175.3 -50.4512 -170.0254 68.7933 -179.476 60.9498 -60.2315 64.3708 -55.2034 -176.3847 51.604 -70.5268 172.8249 -178.6457 59.2235 -57.4248 -63.324 174.5452 57.8969 21.2077 -99.4696 142.5502 149.2357 28.5584 -89.4218 -91.4494 147.8733 29.8931 82.2659 -97.7337 -38.8737 141.1268 -159.0576 20.9428 47.8273 -134.0752 166.5475 -15.355 -73.7056 104.3919 163.59 42.6211 -73.712 44.6854 -76.2835 167.3834 -74.0111 165.02 48.6869 64.2433 -176.2758 -56.2903 -176.051 -56.5701 63.4154 -56.2203 63.2606 -176.7538 -54.3277 68.3246 -176.2305 65.9302 -171.4176 -55.9726 -177.269 -54.6167 60.8282 7.8545 127.3278 -112.6618 129.4378 -111.0889 8.9215 -110.9882 8.4851 128.4955 52.8152 -67.255 176.3736 174.9897 54.9194 -61.452 -68.0534 171.8764 55.505 -50.3163 69.4072 -174.3577 131.5349 -108.7416 7.4935 -4.989 178.0556 173.0518 -3.9037 -54.4437 -176.2698 65.4099 66.4716 -55.3545 -173.6748 -177.3879 60.786 -57.5343 -0.4814 179.2115 179.5182 -0.7889 -149.8583 32.9084 -26.4219 156.3448 88.5884 -88.6449 178.6788 -4.0799 -4.2321 173.0092 -60.4053 59.91 179.7771 119.4365 -120.2482 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3171999999998 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-0.00145 -0.00928 -0.02226 -0.00387 -0.00303 0.00093 -0.02695 0.00026 -0.01349 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 5.0551 0.0822 1.2184 5.2005 -206.2071 -160.4274 -159.8101 5.4128 -2.8783 -0.1558 -30.7255 15.0541 15.6714 5.4128 -2.8783 -0.1558 386.5893 -41.3640 -27.5754 -71.9500 -44.3518 92.7782 -30.8908 -10.5497 -12.1743 -3.9501 -18181.7404 -2090.6748 -872.1699 47.9016 40.5459 -220.4160 -25.2451 7.7940 -14.3934 -2984.8533 -2695.5667 -479.9053 42.9402 -15.8834 -66.8014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3171999999998 AuxInfo=1/0/N:26,19,15,17,14,12,13,21,11,18,10,22,24,25,16,23,6,4,7,8,20,9,5,3,2,1/CRV:12.3,13.3,14.3,15.3,16.3,21.3,24.2,25.1/rA:57SO1N2CCCCCCCCCCCCC3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s8s12;s6;s5;s9;s14s16;s9;s9;s3s8;s18;s16;s2s21s22;s1s20;s1s3;s25;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5383316 0.0778255 0.0733568 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= 298 299 303 303 304 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 122903 LenC2= 20786 LenP2D= 64150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.53D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 296 297 298 300 302 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1420.97172286355 -1420.97185001525 -0.000127151705 -1421.38822995897 -0.416379943716 -1421.40065365636 -0.012423697388 -1421.58445743441 -0.183803778059 -1421.58691722012 -0.002459785701 -1421.58830621909 -0.001388998970 -1421.58864255474 -0.000336335652 -1421.58866384046 -0.000021285720 -1421.58940816494 -0.000744324481 -1421.58942300979 -0.000014844848 -1421.58941880731 0.000004202473 -1421.58942377962 -0.000004972311 -1421.58942389335 -0.000000113723 -1421.58942389947 -0.000000006123 -1421.58942390024 -0.000000000770 -1421.58942390029 -0.000000000046 -1421.58942390041 -0.000000000123 -1421.58942390 18 1.416275670472e+03 -8.454776031734e+03 3.051628970199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 1.98884345e+00 3.23249719e-02 4.79337520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 7 6 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 1 1 1 1 0.028397867 0.035891157 0.000374321 -0.078892985 -0.001251822 -0.022519879 -0.014825105 -0.008893511 -0.004278415 0.001656820 0.002604285 0.005450986 -0.001807237 -0.000028516 -0.015103294 0.000660652 -0.002924741 -0.008672685 0.001193823 -0.001533522 0.003163017 -0.004563843 0.001259062 -0.005789960 -0.004879977 0.004231970 -0.009007167 0.004050150 0.003274234 0.001205539 -0.001907919 0.008352719 0.000565261 -0.004391026 -0.004892844 -0.000575617 0.010241281 -0.007254964 0.002494359 0.005464544 -0.004977281 0.003720754 0.000452109 -0.005988233 0.003991528 0.017897030 -0.003638179 0.003225222 -0.004988574 -0.011570126 0.002806654 0.004179844 0.004281100 0.000489185 0.002237613 0.001853288 0.006314832 0.002132237 -0.020779306 0.005413363 0.000205091 0.011858850 0.001081705 -0.022627861 0.004078782 -0.007194281 0.063536681 0.002567155 0.019149101 -0.006506445 -0.002007900 -0.003599886 -0.007428713 -0.000442056 -0.003956878 0.014518637 -0.010021301 0.014879601 0.001894046 0.002512726 0.004074858 -0.001064781 -0.002932593 -0.005527098 0.000831496 -0.001224153 0.003645631 -0.002497481 0.000342843 0.006493503 -0.001149290 -0.002827194 -0.003212786 0.000528745 0.002374198 0.001636127 0.000501615 -0.000310703 -0.001812529 0.000667349 -0.000348320 -0.000141581 -0.001406179 -0.002705432 -0.001224154 -0.000688735 0.000545513 0.003007589 0.000401663 0.003396522 -0.001821143 0.000617804 -0.001179365 -0.002705325 -0.000051368 -0.000164958 0.001126328 -0.000088538 0.002502462 -0.001541229 0.002996312 0.005401707 -0.000054232 -0.002716782 0.001729083 0.003664007 0.002069221 -0.003476508 0.001825906 0.003164829 0.000238884 -0.000585521 -0.001383975 0.003664425 0.000625583 -0.000208342 -0.001945108 0.000029240 -0.000506166 -0.000710531 0.000875185 0.002141198 0.004992933 0.000697764 -0.004804592 -0.000432732 0.002210489 0.001593606 -0.003672408 0.003461082 -0.001268535 -0.003542119 0.000060167 0.000755805 -0.001698080 0.000769968 -0.000487632 -0.005241808 -0.000024399 -0.003382794 0.005348909 -0.006178167 0.001893844 0.001366297 -0.001018328 0.000697373 0.002395251 0.000891242 -0.003054410 0.001551961 -0.002875540 0.078892985 0.010131618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.60662015673 -1421.60663867563 -0.000018518895 -1421.60663835967 0.000000315950 -1421.60663888286 -0.000000523189 -1421.60663898663 -0.000000103762 -1421.60663900351 -0.000000016882 -1421.60663900475 -0.000000001241 -1421.60663900469 0.000000000057 -1421.60663900478 -0.000000000088 -1421.60663900 9 1.415186424553e+03 -8.384493994933e+03 3.017132586940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119209 -18.735885 -14.007467 -9.972966 -9.971700 -9.942003 -9.931460 -9.929210 -9.927708 -9.912638 -9.908525 -9.908309 -9.907730 -9.905965 -9.902138 -9.900269 -9.899036 -9.898674 -9.897449 -9.896380 -9.894119 -9.894049 -9.892299 -9.888888 -9.887867 -9.875778 -7.720689 -5.742105 -5.738046 -5.732715 -0.927545 -0.889654 -0.795518 -0.777451 -0.733946 -0.729873 -0.723113 -0.710361 -0.694163 -0.681382 -0.661922 -0.652803 -0.639082 -0.617258 -0.603229 -0.600325 -0.573367 -0.553652 -0.538530 -0.532848 -0.517660 -0.506797 -0.492398 -0.481140 -0.471096 -0.446442 -0.441373 -0.430735 -0.426229 -0.419784 -0.409935 -0.406235 -0.401660 -0.397627 -0.390703 -0.386334 -0.382120 -0.372416 -0.368199 -0.364174 -0.358754 -0.356956 -0.352431 -0.348211 -0.342876 -0.340136 -0.339005 -0.335696 -0.332083 -0.330160 -0.327145 -0.317181 -0.313219 -0.306167 -0.301827 -0.294370 -0.293268 -0.289752 -0.281896 -0.280107 -0.273969 -0.269630 -0.268281 -0.256411 -0.251456 -0.243430 -0.226854 -0.224167 -0.208552 -0.183194 -0.082502 -0.061878 -0.013028 0.004129 0.020345 0.043741 0.065369 0.068225 0.078437 0.080056 0.086596 0.092652 0.095921 0.098516 0.102471 0.104812 0.111147 0.113452 0.116262 0.121442 0.127009 0.130338 0.131517 0.134082 0.136145 0.138367 0.141536 0.144183 0.149155 0.152924 0.154723 0.158300 0.161178 0.165217 0.170358 0.172105 0.174873 0.177735 0.179857 0.184158 0.188004 0.193794 0.200437 0.202804 0.208173 0.210791 0.214584 0.216778 0.220504 0.224177 0.230289 0.233769 0.237492 0.240423 0.243346 0.246626 0.249336 0.251473 0.255841 0.265286 0.266826 0.272683 0.275859 0.291687 0.292044 0.297051 0.299544 0.303060 0.310539 0.315559 0.321218 0.331767 0.333751 0.339924 0.342230 0.345260 0.349238 0.352813 0.357125 0.367009 0.372255 0.374830 0.377117 0.383680 0.389581 0.393811 0.399999 0.402325 0.409402 0.415107 0.422934 0.426235 0.430330 0.436902 0.444291 0.448925 0.457272 0.464284 0.471400 0.472722 0.481691 0.487337 0.490376 0.496874 0.510093 0.510535 0.520498 0.523643 0.528727 0.532664 0.538195 0.549654 0.554942 0.560888 0.564774 0.571037 0.580230 0.583425 0.594711 0.598312 0.608370 0.619397 0.620261 0.631773 0.648170 0.661704 0.671599 0.673431 0.679166 0.691473 0.708213 0.720726 0.735820 0.752153 0.755902 0.789544 0.820294 0.822647 0.830979 0.832917 0.842874 0.870650 0.875585 0.884101 0.886177 0.896480 0.900863 0.920588 0.935540 0.950205 0.951667 0.966086 0.969878 0.981695 0.989088 1.006795 1.015091 1.021766 1.022133 1.029008 1.033305 1.050059 1.056384 1.081311 1.096195 1.098515 1.110382 1.115506 1.125899 1.130262 1.134658 1.141984 1.156980 1.168441 1.175695 1.180679 1.198098 1.200843 1.216917 1.233804 1.249642 1.265325 1.273526 1.281003 1.301937 1.318695 1.327192 1.338801 1.348615 1.380584 1.388147 1.405937 1.436605 1.449302 1.487230 1.514233 1.580609 1.636433 1.658596 1.712532 5.087422 5.112594 5.208073 7.389480 22.377152 22.438283 22.446237 22.514644 22.549712 22.598378 22.602616 22.610743 22.617399 22.628501 22.637446 22.651289 22.658958 22.677459 22.683886 22.694892 22.700479 22.716783 22.733821 22.748031 22.758463 22.770309 22.792271 31.549267 41.571503 191.638876 121.095983 29.117309 22.045179 15.955642 15.956571 15.954615 15.953551 15.954937 15.958331 15.955694 15.956598 15.958237 15.957954 15.955916 15.956746 15.956889 15.952750 15.956876 15.955249 15.956260 15.956724 15.955741 15.956765 15.957369 15.957535 15.955498 18.392074 17.455006 17.459866 17.469708 2.620761 1.839877 1.295245 1.344551 1.428949 2.150499 1.377230 1.549754 1.433735 1.475964 1.491944 1.476003 1.521043 1.400295 1.613660 1.441924 1.405610 1.335656 1.598732 1.497761 1.490256 1.388654 1.275374 1.386653 1.424690 1.134473 1.079950 1.090448 1.025167 1.118284 1.115273 1.105236 1.128520 1.016192 1.271417 1.131759 1.143090 1.253797 1.286829 1.099291 1.232723 1.470364 1.379200 1.282595 1.307736 1.219163 1.401360 1.321833 1.428099 1.154656 1.317155 1.261049 1.376468 1.441631 1.239384 1.430727 1.393721 1.250157 1.323069 1.365541 1.386802 1.231073 1.222546 1.589166 1.611959 1.475436 1.907820 1.508821 1.444555 2.326288 1.814675 1.749625 2.028455 1.781900 1.640502 2.150593 1.117186 1.104554 1.158566 1.128993 1.095012 1.163602 1.118554 1.169559 1.071135 1.182445 1.148370 1.124351 1.098248 1.126834 1.269279 1.258439 1.204189 1.136991 1.329059 1.123972 1.298875 1.231782 1.227291 1.231531 1.138601 1.181764 1.240300 1.321737 1.131129 1.221441 1.288695 1.290640 1.200547 1.319806 1.295657 1.259521 1.361992 1.344263 1.261075 1.358000 1.388811 1.429633 1.451082 1.398337 1.481202 1.495437 1.349654 1.444587 1.634223 1.352581 1.467736 1.449643 1.223922 1.671271 1.465105 1.538199 1.608674 1.537461 1.616374 1.599765 1.630525 1.699769 1.457772 1.675683 1.556181 1.752199 1.641768 1.992035 1.753530 1.835527 1.955926 1.757467 1.953643 2.243125 1.816175 2.155380 2.025033 2.015794 2.134499 2.354689 2.060956 2.281216 2.032258 2.277700 2.362612 2.172352 1.863668 2.039319 2.045637 2.400017 2.276828 2.088692 2.026246 2.270224 2.084679 2.202303 2.133016 2.419767 2.262740 2.440625 2.301016 2.494538 2.113182 2.282221 2.341740 2.235150 2.118967 2.100604 2.397794 2.430140 2.584596 2.203223 1.879778 1.957502 2.251444 1.987843 1.972190 2.070131 2.004753 2.132680 2.096334 2.210319 2.268584 2.415258 2.135042 2.151794 2.282283 2.270448 2.108487 2.523618 2.437694 2.272028 2.461427 2.448144 2.490077 2.505435 2.848916 2.849059 2.601201 2.704108 2.838372 2.944905 2.879002 2.906694 3.035168 2.972827 2.840489 2.890715 2.759861 3.063212 2.978327 2.806802 2.891560 3.005826 2.949798 2.622678 2.879512 2.927346 2.821986 2.956524 2.688731 2.764122 2.820882 2.775098 2.723124 2.726276 2.744819 2.679626 2.726637 2.766851 2.796493 2.913113 2.845771 2.665707 2.660028 2.733608 2.775939 2.747031 2.802537 2.800854 2.880132 2.835682 2.915576 2.996195 3.057597 2.899246 3.187521 3.105999 3.264903 3.497789 3.237870 3.499514 3.267602 5.083970 13.840893 13.896299 13.871290 29.753463 57.416197 57.409274 57.410621 57.412824 57.409516 57.408053 57.411611 57.410159 57.386198 57.399707 57.399010 57.406648 57.403202 57.381568 57.391584 57.396238 57.389707 57.387887 57.395821 57.392090 57.393928 57.394134 57.406273 80.069554 105.842954 495.216553 1.415186424553D+03 PT10998.300S 2018-02-21T08:30:45.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74104 1.22736 0.97752 1.00771 1.08555 0.84093 1.79789 1.79974 1.79968 0.21029 0.20976 0.21023 0.70106 0.72726 0.72088 0.49569 0.55463 0.60862 1.13244 0.85922 0.97323 0.83939 1.08303 1.35634 0.96603 0.21047 0.44174 0.33340 1.15975 0.83027 0.88482 0.75719 0.91268 1.09252 0.92291 0.00044 0.27456 0.20811 1.17433 0.81389 0.71651 0.61835 0.87400 0.85784 0.88676 0.05056 0.03809 0.10146 1.17437 0.81384 0.72247 0.50929 0.84591 0.86916 0.85819 -0.02830 -0.01003 -0.17221 1.17428 0.81390 0.71602 0.61415 0.87379 0.86193 0.89498 0.04818 0.04148 0.09401 1.17435 0.81392 0.71746 0.61321 0.85474 0.86739 0.88653 0.00253 0.04042 0.15682 1.17429 0.81389 0.71818 0.66108 0.86507 0.87175 0.90023 0.03066 0.05431 0.17561 1.17431 0.81372 0.71542 0.61417 0.87255 0.86146 0.85970 0.00930 -0.06717 -0.10117 1.17427 0.81406 0.71962 0.66249 0.87422 0.89419 0.90014 0.12930 0.16240 0.22834 1.17424 0.81408 0.71675 0.66919 0.86928 0.89091 0.91345 0.09231 0.19103 0.20206 1.17426 0.81415 0.72014 0.64180 0.85902 0.89646 0.91791 0.09021 0.17413 0.29118 1.17426 0.81416 0.71932 0.64136 0.88823 0.84849 0.93089 0.13698 0.11207 0.22878 1.17426 0.81413 0.72031 0.65810 0.86728 0.90112 0.90350 0.06843 0.18616 0.20944 1.17418 0.81418 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74107 1.22730 0.97825 1.00749 1.08865 0.85505 1.79727 1.80084 1.79696 0.21063 0.21014 0.21079 0.68924 0.73349 0.68311 0.52226 0.65875 0.55088 1.13255 0.85914 0.97648 0.86713 1.04360 1.34806 0.96912 0.24062 0.45715 0.34370 1.15976 0.83027 0.88540 0.75513 0.92392 1.02143 0.98155 -0.00924 0.27233 0.22414 1.17434 0.81390 0.71722 0.61416 0.86948 0.85607 0.88890 0.03666 0.03540 0.09611 1.17440 0.81385 0.72114 0.52640 0.84288 0.86589 0.85246 -0.03035 -0.03105 -0.13051 1.17430 0.81391 0.71580 0.62393 0.86811 0.85700 0.89810 0.04324 0.03613 0.12842 1.17437 0.81394 0.71711 0.62983 0.84482 0.86167 0.88958 -0.00324 0.04262 0.12885 1.17432 0.81388 0.71831 0.66962 0.85887 0.86353 0.90325 0.03444 0.06268 0.17438 1.17437 0.81374 0.71412 0.63405 0.86253 0.85663 0.85117 0.01408 -0.06917 -0.08331 1.17430 0.81408 0.71949 0.66760 0.86957 0.89056 0.89611 0.13370 0.15594 0.21403 1.17426 0.81410 0.71734 0.67043 0.86306 0.88982 0.91090 0.09307 0.18986 0.20416 1.17429 0.81417 0.71970 0.64874 0.85144 0.89147 0.91547 0.09701 0.17131 0.27926 1.17430 0.81417 0.71967 0.64877 0.88382 0.84155 0.92551 0.14917 0.11039 0.22109 1.17428 0.81414 0.72080 0.65755 0.85688 0.90023 0.90312 0.05904 0.18606 0.20965 1.17421 0.81422 0.72010 0.73710 0.92232 0.92724 0.86861 0.22204 0.27637 0.16432 1.17453 0.81375 0.76133 0.40760 0.91257 0.90053 0.70950 -0.15353 -0.20229 0.13543 1.17424 0.81411 0.71877 0.70216 0.89498 0.87971 0.90945 0.17988 0.14321 0.22466 1.17429 0.81415 0.71992 0.66173 0.86306 0.88742 0.91027 0.07760 0.16592 0.21809 1.17424 0.81420 0.72091 0.73597 0.92630 0.92426 0.85728 0.25490 0.25109 0.15183 1.17442 0.81391 0.76703 0.34073 0.88687 0.86097 0.81634 -0.13380 0.00453 0.02065 1.17424 0.81411 0.72206 0.66639 0.87250 0.89413 0.92018 0.09715 0.17759 0.22505 1.17438 0.81392 0.74519 0.62866 0.91173 0.91460 0.79816 0.13809 0.21019 0.25276 1.17464 0.81389 0.79258 0.35052 0.83955 0.92682 0.69180 0.04187 0.03802 0.15209 1.17439 0.81402 0.73964 0.77213 0.81652 0.88142 0.91342 0.18324 0.20986 0.29212 1.17459 0.81400 0.77188 0.52345 0.88015 0.79152 0.83856 0.05797 0.17823 0.13186 1.17417 0.81434 0.72454 0.71331 0.90443 0.94218 0.89466 0.18495 0.21270 0.16911 0.51619 0.27553 0.51786 0.25169 0.51394 0.28645 0.51676 0.24878 0.51384 0.29234 0.51426 0.26677 0.51703 0.26290 0.51762 0.25977 0.51691 0.27392 0.51606 0.25093 0.51293 0.22667 0.51630 0.27107 0.51607 0.25660 0.51345 0.26983 0.51140 0.25984 0.51519 0.26627 0.51226 0.24385 0.50959 0.26874 0.51396 0.25142 0.51353 0.26857 0.51570 0.26958 0.51214 0.25980 0.51165 0.25499 0.51300 0.26528 0.50874 0.24690 0.50806 0.26115 0.51127 0.23377 0.50715 0.21679 0.50542 0.25260 0.50556 0.25402 0.50456 0.23918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O N C 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 H H H H 0.237805 -0.237558 -0.044686 -0.102242 0.394903 -0.158944 -0.099531 -0.273260 0.231784 -0.535375 -0.527015 -0.562863 -0.488442 -0.481746 -0.826526 0.540563 -0.641167 -0.492441 -0.810979 0.448347 -0.563396 -0.587677 0.178216 -0.796760 -0.162203 -0.734395 0.208278 0.230445 0.199612 0.234463 0.193822 0.218967 0.220078 0.222606 0.209169 0.233012 0.260398 0.212625 0.227327 0.216720 0.228754 0.218542 0.243896 0.221669 0.234619 0.217896 0.214726 0.228055 0.233364 0.221713 0.244357 0.230789 0.254959 0.276060 0.241980 0.240425 0.256261 0.00000 2.10051258e+00 -1.00734101e-01 6.31662293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3390 -0.2560 1.6055 5.5810 -209.2941 -160.2964 -160.5847 5.7155 -6.1327 0.6768 -32.5690 16.4287 16.1403 5.7155 -6.1327 0.6768 394.7110 -42.1068 -2.2738 -74.1710 -46.6209 129.6247 -27.9768 -8.2854 -0.7100 -5.3026 -19029.2488 -2060.8222 -979.3069 116.0344 11.2745 -229.2336 15.8997 104.2817 5.2882 -3056.2418 -2868.5737 -488.9020 99.9875 35.8279 -51.6726 0 -1421.606639 6.314E-9 5.58E-5 -24.214286,12.2143349,11.9999511,4.2493487,-4.5595418,0.5031487 C01 [X(C23H31N1O1S1)] 2.1005126 -0.1007341 0.6316623 @ 0.000142371 -0.000127333 -0.000143796 -0.000171447 -0.000008956 -0.000079390 0.000055982 -0.000050032 -0.000077462 -0.000021388 0.000036380 0.000122328 -0.000032452 0.000063943 -0.000110862 0.000001781 0.000021033 -0.000099593 -0.000029468 0.000011885 0.000132594 0.000033850 0.000024602 0.000001689 0.000032173 0.000021310 -0.000109873 0.000042494 0.000007487 0.000025442 -0.000016470 0.000000355 0.000002832 -0.000031569 -0.000042623 -0.000077387 0.000026649 -0.000098602 -0.000021762 -0.000029725 -0.000029234 0.000009873 0.000019077 -0.000038660 0.000032095 -0.000008480 -0.000002417 0.000011964 0.000021524 -0.000068045 -0.000023827 0.000020210 -0.000004451 -0.000006604 0.000002227 -0.000000018 0.000067560 0.000133742 -0.000027937 -0.000082987 -0.000051842 0.000055806 -0.000038373 -0.000064959 0.000069743 -0.000020085 0.000243364 -0.000041504 0.000139782 -0.000230574 0.000152377 0.000127035 -0.000104565 0.000131088 0.000113716 0.000078052 -0.000035762 0.000151551 0.000022026 0.000001498 -0.000029205 0.000026859 -0.000009682 0.000025895 0.000008758 -0.000012725 -0.000027386 -0.000006955 -0.000006091 -0.000005347 -0.000016438 -0.000013942 -0.000008807 -0.000015926 -0.000032432 0.000006239 0.000019056 -0.000021846 0.000007075 0.000008296 -0.000008418 -0.000002755 0.000013149 0.000022437 0.000016398 0.000009566 0.000013272 0.000005471 -0.000010926 0.000027154 -0.000000489 -0.000009849 0.000019752 0.000001982 -0.000008508 0.000011451 0.000010005 0.000011445 0.000012633 0.000000553 -0.000005205 0.000011944 -0.000002705 -0.000026428 0.000023972 0.000003873 -0.000014731 0.000022952 0.000002475 0.000010620 0.000013921 0.000003798 0.000002082 0.000020239 -0.000013732 -0.000005402 -0.000026302 0.000010931 -0.000015634 -0.000005780 0.000011054 -0.000012217 -0.000012030 -0.000003908 0.000008349 -0.000010164 0.000004505 -0.000007698 -0.000010753 -0.000014566 0.000019911 -0.000020483 0.000005577 0.000005020 -0.000046235 0.000006780 0.000019225 -0.000011275 0.000003244 -0.000025966 -0.000013272 0.000006719 -0.000028610 0.000023998 -0.000018504 0.000004856 0.000006595 -0.000019986 -0.000039282 0.000009178 -0.000031641 338.3171999999998 AuxInfo=1/0/N:26,19,15,17,14,12,13,21,11,18,10,22,24,25,16,23,6,4,7,8,20,9,5,3,2,1/CRV:12.3,13.3,14.3,15.3,16.3,21.3,24.2,25.1/rA:57SO1N2CCCCCCCCCCCCC3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s8s12;s6;s5;s9;s14s16;s9;s9;s3s8;s18;s16;s2s21s22;s1s20;s1s3;s25;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000259211 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H31NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.3171999999998 0 1 AuxInfo=1/0/N:26,19,15,17,14,12,13,21,11,18,10,22,24,25,16,23,6,4,7,8,20,9,5,3,2,1/CRV:12.3,13.3,14.3,15.3,16.3,21.3,24.2,25.1/rA:57SO1N2CCCCCCCCCCCCC3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s8s12;s6;s5;s9;s14s16;s9;s9;s3s8;s18;s16;s2s21s22;s1s20;s1s3;s25;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22788.inp" -scrdir="/scratch/" chk=000259211-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 000259211 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 32 16 14 12 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 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000071 0.051872 0.009927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.419318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2530.5683233311 330 760 330 100 100 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 57 57 57 1.00e+00 60 F C23H31NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3171999999998 AuxInfo=1/0/N:26,19,15,17,14,12,13,21,11,18,10,22,24,25,16,23,6,4,7,8,20,9,5,3,2,1/CRV:12.3,13.3,14.3,15.3,16.3,21.3,24.2,25.1/rA:57SO1N2CCCCCCCCCCCCC3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s7s10;s4;s8s12;s6;s5;s9;s14s16;s9;s9;s3s8;s18;s16;s2s21s22;s1s20;s1s3;s25;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5383316 0.0778255 0.0733568 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= 24753 NPrTT= 122903 LenC2= 20786 LenP2D= 64150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.53D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 304 306 306 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1421.00769215084 -1420.92583196143 0.081860189413 -1421.34107361827 -0.415241656841 -1420.15554058503 1.185533033234 -1421.50547521086 -1.349934625829 -1421.59918804759 -0.093712836727 -1421.60438946041 -0.005201412815 -1421.60510489928 -0.000715438879 -1421.60527391825 -0.000169018970 -1421.60529565385 -0.000021735600 -1421.60656592037 -0.001270266513 -1421.60657871837 -0.000012798007 -1421.60657255568 0.000006162690 -1421.60657989597 -0.000007340289 -1421.60658018357 -0.000000287594 -1421.60658019013 -0.000000006566 -1421.60658019360 -0.000000003465 -1421.60658019376 -0.000000000159 -1421.60658019380 -0.000000000044 -1421.60658019378 0.000000000024 -1421.60658019 20 1.415186670960e+03 -8.384494209432e+03 3.017132634947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 730000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 5.01D+02 1.31D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.50D+02 3.61D+00. 171 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 6.56D-01 4.95D-02. 171 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 3.81D-04 1.90D-03. 85 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 3.31D-08 2.53D-05. 8 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 7.78D-12 3.74D-07. 2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.70D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 779 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.138 4.593 237.460 -22.368 11.181 203.263 559.561 15.982 440.944 -64.368 55.155 407.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13928.600S 2018-02-21T09:29:09.000+01:00 -88.11921 -18.73589 -14.00747 -9.97297 -9.97170 -9.94201 -9.93146 -9.92921 -9.92770 -9.91264 -9.90852 -9.90830 -9.90772 -9.90596 -9.90213 -9.90027 -9.89904 -9.89867 -9.89745 -9.89638 -9.89411 -9.89405 -9.89229 -9.88889 -9.88786 -9.87578 -7.72069 -5.74210 -5.73805 -5.73271 -0.92755 -0.88965 -0.79551 -0.77745 -0.73394 -0.72988 -0.72311 -0.71036 -0.69416 -0.68138 -0.66192 -0.65280 -0.63908 -0.61726 -0.60323 -0.60032 -0.57337 -0.55365 -0.53853 -0.53285 -0.51766 -0.50680 -0.49240 -0.48114 -0.47110 -0.44644 -0.44137 -0.43073 -0.42623 -0.41978 -0.40993 -0.40623 -0.40166 -0.39763 -0.39070 -0.38633 -0.38212 -0.37242 -0.36820 -0.36417 -0.35875 -0.35696 -0.35243 -0.34821 -0.34288 -0.34013 -0.33900 -0.33570 -0.33208 -0.33016 -0.32715 -0.31718 -0.31322 -0.30617 -0.30183 -0.29437 -0.29327 -0.28975 -0.28190 -0.28011 -0.27397 -0.26963 -0.26828 -0.25641 -0.25146 -0.24343 -0.22686 -0.22417 -0.20855 -0.18320 -0.08250 -0.06188 -0.01303 0.00413 0.02035 0.04374 0.06537 0.06823 0.07844 0.08006 0.08660 0.09265 0.09592 0.09852 0.10247 0.10481 0.11115 0.11345 0.11626 0.12144 0.12701 0.13034 0.13152 0.13408 0.13615 0.13837 0.14153 0.14418 0.14915 0.15292 0.15472 0.15830 0.16118 0.16522 0.17036 0.17210 0.17487 0.17774 0.17986 0.18416 0.18800 0.19379 0.20044 0.20280 0.20817 0.21079 0.21458 0.21678 0.22051 0.22418 0.23029 0.23377 0.23749 0.24042 0.24335 0.24662 0.24934 0.25147 0.25584 0.26529 0.26683 0.27268 0.27586 0.29168 0.29205 0.29706 0.29955 0.30306 0.31054 0.31556 0.32122 0.33176 0.33375 0.33993 0.34224 0.34526 0.34924 0.35281 0.35713 0.36701 0.37225 0.37483 0.37712 0.38368 0.38958 0.39381 0.40000 0.40233 0.40939 0.41511 0.42294 0.42623 0.43033 0.43691 0.44429 0.44893 0.45727 0.46428 0.47140 0.47272 0.48169 0.48734 0.49038 0.49688 0.51010 0.51053 0.52050 0.52365 0.52873 0.53267 0.53819 0.54966 0.55494 0.56090 0.56478 0.57104 0.58024 0.58344 0.59471 0.59832 0.60837 0.61940 0.62026 0.63179 0.64817 0.66173 0.67162 0.67344 0.67917 0.69148 0.70823 0.72073 0.73581 0.75217 0.75590 0.78954 0.82029 0.82265 0.83098 0.83291 0.84287 0.87064 0.87558 0.88410 0.88617 0.89648 0.90087 0.92058 0.93554 0.95022 0.95167 0.96609 0.96988 0.98170 0.98909 1.00680 1.01509 1.02177 1.02214 1.02901 1.03331 1.05006 1.05638 1.08131 1.09619 1.09852 1.11038 1.11551 1.12590 1.13026 1.13466 1.14198 1.15698 1.16844 1.17570 1.18068 1.19810 1.20084 1.21691 1.23381 1.24964 1.26532 1.27353 1.28100 1.30194 1.31870 1.32719 1.33880 1.34862 1.38059 1.38814 1.40594 1.43661 1.44931 1.48723 1.51423 1.58062 1.63643 1.65860 1.71254 5.08742 5.11261 5.20810 7.38949 22.37715 22.43828 22.44624 22.51465 22.54971 22.59838 22.60262 22.61075 22.61740 22.62850 22.63745 22.65129 22.65896 22.67746 22.68389 22.69490 22.70048 22.71679 22.73382 22.74803 22.75847 22.77031 22.79227 31.54926 41.57150 191.63888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O N C 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 H H H H 0.237818 -0.237557 -0.044735 -0.102457 0.395094 -0.158878 -0.099571 -0.273196 0.231699 -0.535464 -0.526976 -0.562810 -0.488457 -0.481717 -0.826544 0.540596 -0.641269 -0.492354 -0.810980 0.448375 -0.563360 -0.587595 0.178202 -0.796815 -0.162190 -0.734415 0.208318 0.230454 0.199607 0.234465 0.193815 0.218964 0.220071 0.222603 0.209169 0.233001 0.260395 0.212624 0.227327 0.216706 0.228755 0.218536 0.243887 0.221686 0.234627 0.217873 0.214701 0.228062 0.233362 0.221707 0.244349 0.230778 0.254949 0.276078 0.241987 0.240430 0.256270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O N C C C C C C C C C C C C C C C C C C C C C C C 0.237818 -0.237557 -0.044735 0.105861 0.395094 0.071576 0.100036 -0.038731 0.231699 -0.122686 -0.084302 -0.120639 -0.015438 -0.037684 -0.135366 0.540596 -0.184956 -0.059779 -0.127849 0.448375 -0.088233 -0.332646 0.178202 -0.520737 -0.162190 0.004272 0.00000 -2.09003143e+00 1.75083114e-01 6.49979879e-01 3.63137667e+02 4.59275318e+00 2.37460189e+02 -2.23678557e+01 1.11809919e+01 2.03262755e+02 0.0013 0.0017 0.0022 1.8072 7.1256 13.2661 27.9245 32.0921 40.6393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7228 32.0085 40.5728 50.0760 55.6304 61.9670 100.8861 133.9723 151.4662 162.6865 168.9053 178.8453 191.1198 203.4948 218.1329 230.6767 234.2406 258.4622 265.7532 267.4725 280.1373 299.7417 311.2651 318.1027 336.3869 367.8176 373.3689 390.3488 413.1806 429.4377 450.7623 468.9039 494.9858 497.2666 518.0985 527.4768 534.8961 548.4665 557.0232 562.4856 598.1034 627.4456 645.0812 668.0202 678.6555 714.1666 728.1659 746.1044 775.8582 776.4550 805.7716 808.3046 831.9279 840.4619 843.3121 865.2900 885.3104 898.7243 913.9102 918.9094 927.8233 939.9105 955.1326 958.2822 969.6131 992.8261 1000.8793 1015.1592 1024.2378 1028.3311 1030.9006 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