Gaussian 09 GINC-KIMIK2020 CBGUSER 000101900 EM64L-G09RevD.01 27-Jul-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 306.2521999999998 0 1 AuxInfo=1/0/N:18,16,24,25,17,11,10,14,19,8,15,9,22,23,20,13,21,3,5,4,12,7,6,2,1/E:(3,4)(13,14)/CRV:5.3,15.3,16.3,17.3,21.3,25.1/rA:58O1NCCCCCCCCCC3C3CCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s1s6;s7;s10s12;s7;s6;s11s13;s7;s15;s13;s2s19s20;s2;s2;s22;s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10420.inp" -scrdir="/scratch/" chk=000101900.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 000101900 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 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 1 1 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 1.0078250 1.0078250 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 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 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 R62 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 12 21 22 23 4 5 11 26 7 8 27 6 10 28 9 12 16 13 15 18 9 29 30 31 32 14 33 34 17 35 36 14 17 20 37 38 19 39 40 41 42 43 44 45 46 47 21 48 49 21 50 24 51 52 25 53 54 25 55 56 57 58 1.2238 1.3467 1.4566 1.4567 1.5608 1.5303 1.5356 1.0954 1.5768 1.5549 1.1024 1.5405 1.5246 1.1042 1.525 1.5181 1.5397 1.5334 1.5524 1.5503 1.5394 1.0942 1.0958 1.0978 1.0969 1.5359 1.0944 1.0955 1.4973 1.0967 1.0974 1.5199 1.3452 1.4566 1.0937 1.092 1.5337 1.0994 1.0964 1.0954 1.0968 1.0932 1.0883 1.0941 1.0949 1.096 1.5094 1.0949 1.0971 1.3455 1.0872 1.5254 1.0954 1.0962 1.5253 1.094 1.0961 1.5204 1.0968 1.0934 1.0968 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A123 A124 A125 A126 21 21 22 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 10 5 5 5 9 9 12 4 4 4 13 13 15 4 4 4 9 9 29 6 6 6 8 8 31 5 5 5 14 14 33 3 3 3 17 17 35 1 1 6 7 7 17 10 10 10 12 12 37 7 7 7 19 19 39 6 6 6 41 41 42 11 11 13 7 7 7 45 45 46 15 15 15 21 21 48 13 13 21 2 2 19 2 2 2 24 24 51 2 2 2 25 25 53 22 22 22 25 25 55 23 23 23 24 24 57 2 2 2 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 23 5 11 26 11 26 26 7 8 27 8 27 27 6 10 28 10 28 28 9 12 16 12 16 16 13 15 18 15 18 18 9 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 17 35 36 35 36 36 6 14 14 17 20 20 12 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 13 44 44 45 46 47 46 47 47 21 48 49 48 49 49 21 50 50 19 20 20 24 51 52 51 52 52 25 53 54 53 54 54 25 55 56 55 56 56 24 57 58 57 58 58 124.204 124.1808 111.6152 108.9592 110.701 109.6543 111.2862 108.8328 107.3697 111.0012 112.7533 106.126 114.1851 106.8712 105.2184 112.0135 119.6569 106.4979 104.2807 108.3568 105.4752 107.5679 98.2722 115.9155 116.6306 111.4939 106.6051 110.0635 109.4322 111.4461 108.2607 108.262 109.3111 114.132 110.3451 109.7259 108.2739 107.799 106.2346 110.8429 110.3202 110.699 109.3213 109.6479 105.8832 102.6764 112.6604 111.6543 111.1027 111.0669 107.7005 114.3434 109.0851 110.2512 108.8462 107.3873 106.6365 124.7291 123.8986 111.3561 122.6274 117.7046 119.6413 103.014 111.0852 111.6219 108.837 111.0681 110.9312 113.4105 109.3576 110.9487 108.4517 108.076 106.3234 112.4136 110.1748 112.8977 106.3011 107.3814 107.3247 124.7757 115.2132 119.9545 112.2054 111.5349 112.2281 107.8457 106.1909 106.482 113.4062 105.4151 109.7707 111.5778 109.2625 107.1814 124.1467 115.3387 120.5071 115.7812 123.1952 121.0162 103.9435 113.1291 110.1862 109.6438 110.5044 109.3342 103.95 113.9711 110.1954 108.6192 110.5886 109.3913 102.9383 110.1278 112.5723 109.8696 112.9574 108.2994 102.9479 110.1709 112.5724 109.8511 112.9331 108.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D204 D205 D206 D207 D208 D209 D210 D211 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 5 5 5 11 11 11 26 26 26 4 4 4 11 11 11 26 26 26 4 4 4 5 5 5 26 26 26 3 3 3 8 8 8 27 27 27 3 3 3 7 7 7 27 27 27 3 3 3 10 10 10 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 12 12 12 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 12 12 12 4 4 15 15 18 18 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 15 15 15 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 3 3 35 35 36 36 1 1 1 6 6 6 7 7 20 20 7 7 17 17 7 7 7 39 39 39 40 40 40 15 15 48 48 49 49 13 13 50 50 2 2 2 51 51 51 52 52 52 2 2 2 53 53 53 54 54 54 22 22 22 55 55 55 56 56 56 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 19 20 19 20 24 51 52 24 51 52 25 53 54 25 53 54 7 8 27 7 8 27 7 8 27 6 10 28 6 10 28 6 10 28 17 35 36 17 35 36 17 35 36 13 15 18 13 15 18 13 15 18 9 29 30 9 29 30 9 29 30 9 12 16 9 12 16 9 12 16 14 33 34 14 33 34 14 33 34 8 31 32 8 31 32 8 31 32 1 14 1 14 1 14 41 42 43 41 42 43 41 42 43 17 20 17 20 17 20 19 39 40 19 39 40 19 39 40 45 46 47 45 46 47 45 46 47 6 31 32 6 31 32 6 31 32 12 37 38 12 37 38 12 37 38 13 44 13 44 13 44 10 37 38 10 37 38 11 44 11 44 21 50 21 50 21 48 49 21 48 49 21 48 49 2 20 2 20 2 20 2 19 2 19 25 55 56 25 55 56 25 55 56 24 57 58 24 57 58 24 57 58 23 57 58 23 57 58 23 57 58 179.0128 -0.0003 -0.8977 -179.9108 168.0334 49.1715 -73.5541 -12.0462 -130.9082 106.3663 167.9833 49.918 -73.4977 -11.9371 -130.0024 106.5819 -178.5023 -48.9432 65.7381 58.8032 -171.6377 -56.9564 -59.4811 70.078 -175.2407 59.7097 -177.8525 -58.5864 -177.948 -55.5102 63.7559 -59.823 62.6148 -178.1191 -38.4642 -160.5852 82.635 -159.7948 78.0842 -38.6956 81.2017 -40.9194 -157.6991 -49.0351 -167.8892 71.0904 -177.8313 63.3145 -57.7059 66.2624 -52.5917 -173.6121 46.5215 -75.6576 167.6169 174.4285 52.2494 -64.4761 -68.707 169.1139 52.3884 -65.3703 173.2211 60.1601 163.8128 42.4042 -70.6567 51.8162 -69.5924 177.3466 -170.4225 69.9859 -51.3631 -44.2646 -163.8562 74.7948 69.7941 -49.7975 -171.1465 59.0989 -62.1338 -178.9993 168.2207 46.988 -69.8775 -69.0249 169.7424 52.8769 155.3157 -26.1055 40.8526 -140.5686 -84.405 94.1737 60.6975 179.0578 -60.9701 -175.7977 -57.4374 62.5348 -47.4718 70.8885 -169.1393 21.2756 -156.8362 140.8449 -37.2669 -100.7577 81.1305 173.6993 52.5232 -64.4442 53.7337 -67.4424 175.5902 -63.9943 174.8296 57.8622 -53.198 67.9283 -172.6814 67.9838 -170.8899 -51.4996 -174.2891 -53.1627 66.2276 -51.7969 70.0227 -174.3117 71.5108 -166.6697 -51.0041 -173.9552 -52.1357 63.5299 26.2621 -90.1154 145.5036 146.9316 30.5541 -93.8268 -93.2073 150.4151 26.0342 10.4285 -172.3232 132.6799 -50.0717 -112.24 65.0084 178.9343 -63.0974 59.3092 0.3415 118.3098 -119.2836 -1.6921 -178.8187 176.3845 -0.7421 10.6161 -170.3815 -167.5543 11.4481 -43.8576 -166.2048 78.6619 77.8262 -44.5211 -159.6544 -167.3029 70.3498 -44.7834 -163.9041 15.1323 -45.0446 133.9918 73.2954 -107.6682 -179.2087 1.8283 1.8378 -177.1253 31.0726 -86.0318 153.0042 152.2951 35.1906 -85.7733 -87.1208 155.7748 34.8108 31.0106 -86.0968 152.9191 152.708 35.6006 -85.3835 -87.2378 155.6548 34.6707 -38.2865 79.0473 -159.9509 79.0008 -163.6653 -42.6635 -159.9575 -42.6237 78.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 117027 LenC2= 19680 LenP2D= 60960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.91D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00196 0.00218 0.00277 0.00449 0.00470 0.00479 0.00575 0.00583 0.00665 0.00773 0.01032 0.01178 0.01342 0.01499 0.01564 0.01745 0.01858 0.01949 0.02025 0.02164 0.02643 0.02654 0.02951 0.03054 0.03163 0.03401 0.03513 0.03719 0.03746 0.04097 0.04260 0.04384 0.04615 0.04662 0.04686 0.04727 0.04774 0.04898 0.04990 0.05011 0.05029 0.05224 0.05286 0.05295 0.05337 0.05380 0.05510 0.05573 0.05599 0.05625 0.05702 0.05721 0.05741 0.05976 0.06037 0.06062 0.06237 0.06342 0.06803 0.06873 0.06965 0.07274 0.07631 0.07865 0.08091 0.08136 0.08281 0.08306 0.08402 0.08427 0.08590 0.08704 0.08952 0.09344 0.09583 0.10061 0.10480 0.10592 0.11149 0.11345 0.11502 0.12627 0.13176 0.14190 0.14751 0.15625 0.15730 0.15930 0.15986 0.15995 0.16004 0.16031 0.16063 0.16103 0.17316 0.18813 0.19518 0.19862 0.20941 0.21634 0.21947 0.22441 0.22891 0.23936 0.24925 0.25032 0.26059 0.26257 0.26765 0.27239 0.27349 0.27635 0.27886 0.28048 0.28202 0.28251 0.28399 0.28745 0.28795 0.29092 0.29365 0.29804 0.29991 0.30069 0.31000 0.31646 0.32869 0.33255 0.33523 0.33761 0.33842 0.33933 0.33980 0.33998 0.34030 0.34035 0.34038 0.34043 0.34073 0.34091 0.34128 0.34154 0.34164 0.34178 0.34185 0.34209 0.34236 0.34276 0.34307 0.34319 0.34338 0.34369 0.34403 0.34423 0.34495 0.34572 0.34594 0.34934 0.35061 0.35630 0.36740 0.36789 0.39327 0.53490 0.54212 0.56708 0.93106 RFO step: Lambda=-6.07693256D-08. 1 2 3 0.00110523 0.00000179 0.00000000 0.00000095 0.00000037 0.00000037 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 R62 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 A123 A124 A125 A126 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 D204 D205 D206 D207 D208 D209 D210 D211 2.37113 2.63712 2.79159 2.80051 2.95917 2.91018 2.92489 2.09611 2.97598 2.94794 2.10773 2.94077 2.93360 2.11036 2.91276 2.91162 2.95345 2.91527 2.94801 2.94834 2.93727 2.09134 2.09093 2.09536 2.09085 2.94095 2.08524 2.09055 2.85499 2.09824 2.10792 2.92517 2.59353 2.76557 2.09294 2.08826 2.91778 2.09476 2.09076 2.08811 2.08807 2.08380 2.08042 2.08674 2.09056 2.08581 2.87670 2.09278 2.09834 2.61914 2.07308 2.92150 2.09337 2.10234 2.92736 2.09194 2.10028 2.92825 2.08939 2.08456 2.08935 2.08472 2.13541 2.18954 1.95819 1.90129 1.93046 1.90194 1.93720 1.90547 1.88703 1.94656 1.96507 1.84699 1.97181 1.85406 1.86944 1.97961 2.10277 1.84881 1.81966 1.84371 1.85066 1.89773 1.76546 1.98741 2.04291 1.93858 1.82826 1.92004 1.91576 1.95172 1.86707 1.89739 1.90982 1.99598 1.91368 1.90986 1.89936 1.88848 1.85079 1.91927 1.90334 1.93722 1.91562 1.92327 1.86424 1.79131 1.96418 1.93792 1.95911 1.94039 1.87213 1.98148 1.91262 1.89924 1.92503 1.90431 1.83523 2.20754 2.18596 1.88967 2.12638 2.04700 2.10967 1.84539 1.94825 2.00298 1.88030 1.92698 1.85750 1.97697 1.89113 1.92317 1.90357 1.89328 1.87289 1.96191 1.90690 1.94571 1.88073 1.87742 1.88864 2.18352 2.03255 2.06569 1.94027 1.94881 1.92668 1.89162 1.86751 1.88617 1.95905 1.89764 1.92029 1.92545 1.91095 1.84714 2.16642 2.02962 2.08699 2.04349 2.14091 2.09865 1.81360 1.92559 1.94198 1.96565 1.94485 1.87331 1.81067 1.95239 1.94518 1.94286 1.93876 1.87515 1.79981 1.91987 1.96221 1.92299 1.97100 1.88722 1.80761 1.91753 1.95791 1.91897 1.97482 1.88627 -3.00996 0.11344 0.14191 -3.01787 2.92081 0.80972 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1.79132 1.96418 1.93796 1.95914 1.94032 1.87210 1.98142 1.91257 1.89937 1.92500 1.90430 1.83525 2.20751 2.18594 1.88972 2.12646 2.04698 2.10962 1.84536 1.94813 2.00298 1.88029 1.92697 1.85767 1.97699 1.89117 1.92316 1.90358 1.89323 1.87289 1.96196 1.90677 1.94561 1.88080 1.87750 1.88868 2.18350 2.03253 2.06573 1.94022 1.94889 1.92673 1.89157 1.86752 1.88612 1.95908 1.89771 1.92021 1.92558 1.91079 1.84715 2.16646 2.02957 2.08700 2.04348 2.14091 2.09863 1.81354 1.92550 1.94211 1.96570 1.94485 1.87329 1.81077 1.95234 1.94510 1.94281 1.93886 1.87515 1.79975 1.92008 1.96210 1.92311 1.97088 1.88720 1.80777 1.91761 1.95781 1.91891 1.97479 1.88621 -3.01017 0.11246 0.14598 -3.01457 2.92280 0.81174 -1.26556 -0.23160 -2.34266 1.86322 2.95744 0.86146 -1.23816 -0.17087 -2.26685 1.91672 -3.10401 -0.86632 1.17032 1.04546 -3.00003 -0.96340 -1.02674 1.21095 -3.03559 1.00218 -3.10797 -1.01207 3.13185 -0.97830 1.11760 -1.07289 1.10015 -3.08714 -0.68730 -2.84814 1.43697 -2.79978 1.32256 -0.67551 1.39392 -0.76692 -2.76499 -0.87187 -2.92191 1.23826 -3.10594 1.12721 -0.99581 1.13262 -0.91741 -3.04044 0.86586 -1.27278 2.98732 3.09028 0.95164 -1.07145 -1.15735 2.98719 0.96410 -1.08565 3.03663 1.08569 2.87834 0.71743 -1.23351 0.93164 -1.22927 3.10298 -2.94909 1.22441 -0.87447 -0.70249 -2.81218 1.37213 1.23913 -0.87055 -2.96943 0.99598 -1.10541 3.12861 2.98121 0.87982 -1.16933 -1.20407 2.97772 0.92856 2.68536 -0.46147 0.62719 -2.51965 -1.52810 1.60825 0.99402 3.08098 -1.11570 -3.13985 -1.05289 1.03362 -0.91877 1.16820 -3.02848 0.39083 -2.76758 2.47085 -0.68757 -1.75157 1.37320 3.10113 0.98654 -1.05775 1.01833 -1.09626 -3.14055 -1.03424 3.13436 1.09007 -0.85687 1.25798 -2.92656 1.26640 -2.90194 -0.80330 -2.98328 -0.86843 1.23021 -0.92635 1.16762 -3.06733 1.22003 -2.96919 -0.92095 -3.05953 -0.96555 1.08268 0.40274 -1.63707 2.53080 2.51589 0.47607 -1.63924 -1.67023 2.57314 0.45783 0.21367 -2.98648 2.36772 -0.83243 -1.90786 1.17517 -3.10746 -1.02234 0.99953 0.03929 2.12442 -2.13690 -0.06341 3.13776 3.09560 0.01359 0.17809 -2.98240 -2.98015 0.14254 -0.82615 -2.96147 1.30621 1.28143 -0.85389 -2.86939 -2.96714 1.18073 -0.83477 -2.89326 0.26681 -0.77383 2.38624 1.25222 -1.87090 -3.06333 0.05873 0.09775 -3.06338 0.53609 -1.51491 2.66405 2.61996 0.56895 -1.53527 -1.55687 2.67531 0.57109 0.50165 -1.54763 2.63710 2.60409 0.55481 -1.54364 -1.59019 2.64372 0.54527 -0.64323 1.40515 -2.76735 1.40564 -2.82917 -0.71848 -2.76526 -0.71688 1.39380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.007570 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876953e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 12 21 22 23 4 5 11 26 7 8 27 6 10 28 9 12 16 13 15 18 9 29 30 31 32 14 33 34 17 35 36 14 17 20 37 38 19 39 40 41 42 43 44 45 46 47 21 48 49 21 50 24 51 52 25 53 54 25 55 56 57 58 1.2548 1.3955 1.4772 1.482 1.5659 1.54 1.5478 1.1092 1.5748 1.56 1.1154 1.5562 1.5524 1.1168 1.5414 1.5408 1.5629 1.5427 1.56 1.5602 1.5543 1.1067 1.1065 1.1088 1.1064 1.5563 1.1035 1.1063 1.5108 1.1103 1.1155 1.5479 1.3724 1.4635 1.1075 1.1051 1.544 1.1085 1.1064 1.105 1.105 1.1027 1.1009 1.1043 1.1063 1.1038 1.5223 1.1075 1.1104 1.386 1.097 1.546 1.1078 1.1125 1.5491 1.107 1.1114 1.5496 1.1057 1.1031 1.1056 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 21 21 22 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 10 5 5 5 9 9 12 4 4 4 13 13 15 4 4 4 9 9 29 6 6 6 8 8 31 5 5 5 14 14 33 3 3 3 17 17 35 1 1 6 7 7 17 10 10 10 12 12 37 7 7 7 19 19 39 6 6 6 41 41 42 11 11 13 7 7 7 45 45 46 15 15 15 21 21 48 13 13 21 2 2 19 2 2 2 24 24 51 2 2 2 25 25 53 22 22 22 25 25 55 23 23 23 24 24 57 2 2 2 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 23 5 11 26 11 26 26 7 8 27 8 27 27 6 10 28 10 28 28 9 12 16 12 16 16 13 15 18 15 18 18 9 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 17 35 36 35 36 36 6 14 14 17 20 20 12 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 13 44 44 45 46 47 46 47 47 21 48 49 48 49 49 21 50 50 19 20 20 24 51 52 51 52 52 25 53 54 53 54 54 25 55 56 55 56 56 24 57 58 57 58 58 122.3502 125.4514 112.1961 108.9357 110.607 108.9732 110.9932 109.1754 108.1189 111.5295 112.5902 105.8246 112.9766 106.2297 107.1108 113.4231 120.4799 105.929 104.2588 105.6368 106.035 108.7321 101.1533 113.8704 117.0501 111.0726 104.7516 110.0101 109.7652 111.8254 106.9754 108.7122 109.4248 114.3611 109.6456 109.4269 108.8251 108.2018 106.0427 109.9662 109.0535 110.9943 109.757 110.1954 106.8131 102.6344 112.5393 111.0345 112.2486 111.176 107.2649 113.5302 109.585 108.8186 110.2962 109.1091 105.1508 126.4826 125.2465 108.2702 121.8328 117.2847 120.8753 105.7332 111.6266 114.7622 107.7333 110.408 106.4269 113.2721 108.3537 110.1897 109.0664 108.4772 107.3086 112.4093 109.2573 111.4812 107.7581 107.5684 108.2111 125.1066 116.4563 118.3551 111.1693 111.6587 110.3907 108.3819 107.0003 108.0694 112.2453 108.727 110.0247 110.3202 109.4891 105.8331 124.1265 116.2889 119.5756 117.0831 122.6651 120.2435 103.9118 110.3283 111.2674 112.6234 111.4315 107.3327 103.7438 111.8637 111.4506 111.3178 111.0825 107.4384 103.1213 110.0006 112.4262 110.1795 112.9302 108.1296 103.5683 109.8662 112.1798 109.9488 113.1487 108.0754 -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 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 D204 D205 D206 D207 D208 D209 D210 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 5 5 5 11 11 11 26 26 26 4 4 4 11 11 11 26 26 26 4 4 4 5 5 5 26 26 26 3 3 3 8 8 8 27 27 27 3 3 3 7 7 7 27 27 27 3 3 3 10 10 10 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 12 12 12 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 12 12 12 4 4 15 15 18 18 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 15 15 15 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 3 3 35 35 36 36 1 1 1 6 6 6 7 7 20 20 7 7 17 17 7 7 7 39 39 39 40 40 40 15 15 48 48 49 49 13 13 50 50 2 2 2 51 51 51 52 52 52 2 2 2 53 53 53 54 54 54 22 22 22 55 55 55 56 56 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 19 20 19 20 24 51 52 24 51 52 25 53 54 25 53 54 7 8 27 7 8 27 7 8 27 6 10 28 6 10 28 6 10 28 17 35 36 17 35 36 17 35 36 13 15 18 13 15 18 13 15 18 9 29 30 9 29 30 9 29 30 9 12 16 9 12 16 9 12 16 14 33 34 14 33 34 14 33 34 8 31 32 8 31 32 8 31 32 1 14 1 14 1 14 41 42 43 41 42 43 41 42 43 17 20 17 20 17 20 19 39 40 19 39 40 19 39 40 45 46 47 45 46 47 45 46 47 6 31 32 6 31 32 6 31 32 12 37 38 12 37 38 12 37 38 13 44 13 44 13 44 10 37 38 10 37 38 11 44 11 44 21 50 21 50 21 48 49 21 48 49 21 48 49 2 20 2 20 2 20 2 19 2 19 25 55 56 25 55 56 25 55 56 24 57 58 24 57 58 24 57 58 23 57 58 23 57 58 23 57 -172.4581 6.4998 8.1307 -172.9115 167.3501 46.3938 -72.6268 -13.1679 -134.1242 106.8552 169.5593 49.4663 -70.8385 -9.9036 -129.9965 109.6987 -177.8443 -49.6273 67.0618 59.9036 -171.8794 -55.1904 -58.8218 69.3952 -173.9157 57.4063 -178.0912 -58.0053 179.4248 -56.0726 64.0133 -61.4899 63.0126 -176.9015 -39.3788 -163.1921 82.331 -160.418 75.7686 -38.7083 79.864 -43.9493 -158.4263 -49.9677 -167.4212 70.9385 -177.9778 64.5687 -57.0716 64.8764 -52.5772 -174.2175 49.6079 -72.923 171.1611 177.0625 54.5316 -61.3843 -66.312 171.157 55.2412 -62.1966 174.0026 62.222 164.9243 41.1235 -70.6571 53.3881 -70.4127 177.8067 -168.9715 70.1553 -50.1012 -40.2528 -161.126 78.6175 70.9951 -49.8781 -170.1346 57.0714 -63.3243 179.2685 170.8059 50.4102 -66.997 -68.9857 170.6186 53.2115 153.8231 -26.4657 35.9053 -144.3835 -87.5939 92.1173 56.9906 176.5633 -63.8832 -179.8574 -60.2847 59.2688 -52.5976 66.9751 -173.4714 22.4085 -158.5652 141.582 -39.3918 -100.3498 78.6765 177.6851 56.5311 -60.597 58.3535 -62.8005 -179.9286 -59.2482 179.5978 62.4697 -49.093 72.0813 -167.6768 72.5638 -166.2618 -46.02 -170.9292 -49.7549 70.487 -53.0823 66.8873 -175.7519 69.8936 -170.1368 -52.776 -175.3065 -55.3369 62.0239 23.0631 -93.815 144.9945 144.1359 27.2578 -93.9327 -95.7079 147.4139 26.2235 12.246 -171.1126 135.6713 -47.6873 -109.3016 67.3397 -178.0081 -58.53 57.3036 2.2763 121.7544 -122.412 -3.6452 179.7717 177.3631 0.78 10.1874 -170.9092 -170.7764 8.1269 -47.3399 -169.6718 74.8493 73.4115 -48.9203 -164.3992 -170.0122 67.6559 -47.823 -165.7377 15.2778 -44.3142 136.7014 71.7692 -107.2152 -175.541 3.385 5.5895 -175.4845 30.6695 -86.833 152.6065 150.073 32.5705 -87.99 -89.2423 153.2552 32.6947 28.8201 -88.5919 151.1715 149.2831 31.8711 -88.3655 -91.033 151.5549 31.3184 -36.8744 80.4798 -158.5791 80.502 -162.1437 -41.2026 -158.4713 -41.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 5.8544 0.5970 0.6388 5.9193 -153.2455 -149.3137 -151.0822 -15.5522 -7.4877 -1.8178 -2.0317 1.9001 0.1316 -15.5522 -7.4877 -1.8178 374.7281 8.4338 -15.1268 14.1002 88.4891 38.3847 -11.4597 0.3411 -3.9090 13.1765 -15042.3565 -1656.8246 -639.3300 -536.1432 -310.8505 39.3735 1.7825 38.9467 12.0795 -2678.4366 -2485.6624 -383.9670 -75.2929 -5.1611 -11.4583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:18,16,24,25,17,11,10,14,19,8,15,9,22,23,20,13,21,3,5,4,12,7,6,2,1/E:(3,4)(13,14)/CRV:5.3,15.3,16.3,17.3,21.3,25.1/rA:58O1NCCCCCCCCCC3C3CCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s1s6;s7;s10s12;s7;s6;s11s13;s7;s15;s13;s2s19s20;s2;s2;s22;s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7389672 0.0885120 0.0830031 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= 294 295 295 296 297 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 117027 LenC2= 19572 LenP2D= 60492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.13D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 293 293 294 295 297 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1024.20904455227 -1024.42045044499 -0.211405892725 -1024.68894778074 -0.268497335751 -1023.89354689144 0.795400889305 -1024.69590666847 -0.802359777031 -1024.78455240792 -0.088645739448 -1024.78543419341 -0.000881785494 -1024.78567294629 -0.000238752880 -1024.78569472940 -0.000021783103 -1024.78570483686 -0.000010107468 -1024.78560329135 0.000101545516 -1024.78561576219 -0.000012470843 -1024.78561551878 0.000000243409 -1024.78561580765 -0.000000288873 -1024.78561581919 -0.000000011532 -1024.78561581961 -0.000000000427 -1024.78561581969 -0.000000000078 -1024.78561581977 -0.000000000078 -1024.78561582 18 1.020881546081e+03 -6.972510625865e+03 2.631652581218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 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. 2.30328232e+00 2.34875913e-01 2.51324989e-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 58 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 1 1 -0.035666895 -0.034172323 -0.014404470 0.029394550 -0.000611029 -0.001673450 0.003060850 -0.000222330 -0.007548422 0.000886843 0.000138941 0.006174142 0.014519229 0.003374047 0.012256804 0.005404169 0.005811166 -0.010337733 -0.006304719 -0.002289540 -0.000321294 0.001836659 0.004246682 0.002189648 -0.001722707 -0.006777433 -0.001173708 0.001193292 0.013398871 -0.002030247 0.002465051 -0.001224236 0.003552835 0.006624061 0.006777543 0.008320214 0.013749820 -0.015565163 -0.004384333 0.010352041 0.003768864 0.009126427 -0.000647688 0.005522010 0.002412010 -0.001575300 0.001168166 0.004497514 -0.015192319 0.011857905 0.001038203 0.000841854 -0.002147741 0.001158135 -0.009095498 -0.001792290 -0.001020519 -0.023424235 0.022855374 0.004129820 -0.012914132 -0.024797690 -0.004255903 0.003940723 0.005118334 0.002194050 0.008261969 -0.005307735 -0.002028217 0.007682139 0.005111598 0.002890220 0.007859117 -0.003700376 -0.002125723 0.000231423 -0.001900088 0.008373509 0.002644677 0.003729943 -0.007391098 0.000248696 -0.004262939 -0.006772076 0.001438392 -0.001946624 0.007878561 0.004306663 -0.004648907 -0.003199528 -0.001605567 0.002713762 -0.006797849 -0.002923224 -0.006024316 0.001626387 0.003283393 0.006073186 -0.000679183 0.000540890 0.001539083 0.006525857 -0.005248182 0.007264687 0.002948180 -0.006386931 0.003061493 -0.008969630 -0.005526633 0.002454012 -0.005667377 -0.010303921 0.000870506 -0.001660729 -0.001636380 0.003430028 -0.005378995 -0.003988029 -0.005528610 0.002286262 -0.002423320 0.005892754 0.003140672 -0.002860368 -0.005292350 -0.001541734 0.006343254 0.000118311 0.001712309 0.005878643 0.006062181 -0.000726423 -0.004671791 0.004803438 0.002051075 -0.002951512 -0.007588376 0.000670635 0.006255943 0.002355429 -0.000534973 0.007741437 -0.003121413 -0.002614476 0.002178539 -0.005014966 0.006109802 0.003299119 0.005503789 -0.000507518 -0.007659535 0.004545919 0.003261729 -0.002849808 0.008368610 -0.006393360 -0.006261191 -0.005728489 -0.002541349 0.000586593 -0.008904461 0.006280751 0.001153088 0.000242434 0.005995278 0.004145737 0.004897709 -0.001163291 0.000756367 -0.000097041 -0.005926682 0.004734666 -0.004410309 0.000969260 0.035666895 0.007647213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.80507402972 -1024.80509461807 -0.000020588354 -1024.80509470072 -0.000000082644 -1024.80509474286 -0.000000042142 -1024.80509481846 -0.000000075603 -1024.80509482241 -0.000000003943 -1024.80509482254 -0.000000000134 -1024.80509482256 -0.000000000015 -1024.80509482255 0.000000000000 -1024.80509482 9 1.019338243744e+03 -6.919987313508e+03 2.606300543136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 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 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 -18.747546 -14.009208 -9.975313 -9.933799 -9.927814 -9.925749 -9.907146 -9.906674 -9.905464 -9.902688 -9.898653 -9.896769 -9.895350 -9.893525 -9.890465 -9.890349 -9.886819 -9.885825 -9.885700 -9.883291 -9.883192 -9.882460 -9.871646 -9.867055 -9.864221 -0.942194 -0.864729 -0.783112 -0.762765 -0.734775 -0.708052 -0.704845 -0.680270 -0.672974 -0.663379 -0.648645 -0.629146 -0.610541 -0.602766 -0.586699 -0.563311 -0.558513 -0.539900 -0.529697 -0.523629 -0.493841 -0.490914 -0.480455 -0.454906 -0.448973 -0.437342 -0.428803 -0.423633 -0.414222 -0.402787 -0.398274 -0.395845 -0.387115 -0.383033 -0.379750 -0.376915 -0.366357 -0.361783 -0.360227 -0.355017 -0.350798 -0.345047 -0.339708 -0.334710 -0.333486 -0.329740 -0.327515 -0.321487 -0.317488 -0.312198 -0.311458 -0.308822 -0.301022 -0.296075 -0.294231 -0.292401 -0.290599 -0.287319 -0.275655 -0.273862 -0.265350 -0.258649 -0.248631 -0.240637 -0.232118 -0.207532 -0.184386 -0.131578 -0.055581 -0.014369 0.055956 0.069591 0.074466 0.077694 0.084719 0.088332 0.089610 0.091812 0.096571 0.103421 0.108100 0.109573 0.115087 0.118759 0.120491 0.126810 0.128862 0.131058 0.136491 0.138477 0.141340 0.144532 0.149211 0.150223 0.155183 0.155615 0.160179 0.163219 0.167998 0.171701 0.175134 0.176831 0.180721 0.181823 0.185473 0.188798 0.195334 0.196293 0.197304 0.200900 0.203462 0.209040 0.211660 0.217497 0.219308 0.221001 0.226962 0.229224 0.237117 0.242420 0.244496 0.245851 0.250526 0.253796 0.258441 0.263481 0.268220 0.274725 0.280585 0.285431 0.289718 0.289998 0.294941 0.309788 0.312165 0.313762 0.322199 0.327952 0.330950 0.337220 0.340105 0.351563 0.352930 0.356032 0.358754 0.360474 0.370001 0.372543 0.376698 0.381033 0.391984 0.393115 0.396150 0.402087 0.405249 0.411450 0.415407 0.418094 0.420819 0.430826 0.435902 0.441027 0.443951 0.445879 0.458880 0.466723 0.475700 0.487081 0.489621 0.495721 0.498347 0.509215 0.515828 0.519780 0.523701 0.529757 0.533757 0.541233 0.549218 0.553035 0.562791 0.567027 0.579792 0.582727 0.584855 0.600326 0.611935 0.623063 0.630135 0.646391 0.655221 0.665391 0.686381 0.703400 0.719482 0.738231 0.748647 0.761222 0.768965 0.793894 0.828120 0.832860 0.854881 0.858854 0.878367 0.883718 0.885107 0.892562 0.900924 0.914540 0.918530 0.935437 0.951348 0.960294 0.965580 0.974720 0.980728 0.990152 0.997678 1.005390 1.012388 1.027148 1.032298 1.033941 1.049885 1.059923 1.061984 1.076880 1.093412 1.099111 1.102240 1.106341 1.116496 1.125527 1.132245 1.142622 1.145674 1.152303 1.171414 1.180182 1.182384 1.195366 1.203845 1.208892 1.224982 1.227539 1.242378 1.248455 1.249612 1.280105 1.305411 1.311974 1.329045 1.342773 1.387022 1.390422 1.411929 1.432453 1.466670 1.478970 1.505643 1.550557 1.587152 1.636950 1.668411 1.719901 22.396392 22.484915 22.502541 22.557800 22.571849 22.581483 22.604928 22.617011 22.618514 22.629826 22.633426 22.657093 22.667840 22.668806 22.690542 22.698290 22.716655 22.723603 22.751236 22.762075 22.779104 22.800993 22.831564 31.584112 41.561803 29.116750 22.046268 15.955233 15.958948 15.958591 15.957076 15.957657 15.956599 15.957571 15.958298 15.955969 15.956165 15.956518 15.957174 15.958287 15.956741 15.955962 15.956569 15.957084 15.954399 15.956885 15.956697 15.955577 15.955014 15.953348 2.654976 1.746572 1.319244 1.365145 1.433044 1.389453 1.399468 1.474113 1.445635 1.511586 1.475689 1.506125 1.445997 1.411529 1.471053 1.408857 1.497262 1.357238 1.409961 1.422035 1.323116 1.334712 1.204700 1.264170 0.934725 1.281259 1.152266 0.967633 1.213119 1.108000 1.095583 1.477845 1.090153 1.052315 1.251117 1.154047 1.150505 1.179869 1.370751 1.136040 1.196300 1.145401 1.191409 1.249402 1.251456 1.317520 1.289259 1.358621 1.217254 1.271286 1.416333 1.365716 1.302127 1.354802 1.104654 1.296723 1.370283 1.558343 1.293804 1.242468 1.367978 1.203365 1.263860 1.547402 1.482075 1.317148 2.217099 1.424741 2.008857 1.502783 1.365556 1.050477 1.121083 1.037521 1.161065 1.275738 1.181445 1.330115 1.184226 1.174561 1.155282 1.109690 1.157096 1.094822 1.175997 1.155239 1.189199 1.104104 1.121394 1.357400 1.291442 1.152849 1.270409 1.070357 1.209258 1.209440 1.349331 1.229622 1.171294 1.233589 1.392646 1.203711 1.362030 1.227628 1.223368 1.301749 1.275201 1.205896 1.334977 1.336737 1.436504 1.490493 1.380838 1.297792 1.379360 1.318142 1.417323 1.374915 1.364115 1.255132 1.549220 1.494903 1.584075 1.699744 1.440643 1.547973 1.569673 1.444690 1.633252 1.404219 1.423618 1.494113 1.417239 1.645918 1.737171 1.700260 1.854024 1.547784 1.674292 1.602216 1.669741 1.902843 1.560060 1.630604 1.763538 2.172966 1.865847 2.160302 1.761489 1.746359 1.704576 1.573860 1.758588 2.048250 2.408871 2.199773 2.103456 2.117503 1.993696 1.973405 2.230558 2.339442 2.062892 2.343868 2.320136 1.827918 2.074566 2.127022 2.054914 2.429446 2.137978 2.223023 2.154745 2.141747 2.242338 2.606874 2.260480 1.915701 2.291043 2.313103 2.068404 2.052725 2.248733 2.290537 2.046132 1.967961 2.037931 2.105936 2.134204 2.433913 1.910141 1.937687 2.253236 2.268980 2.129985 2.138334 2.126067 1.986046 2.214465 2.198229 2.158788 2.318226 2.697646 2.627131 2.766450 2.762189 2.904014 2.584937 2.774814 2.879910 2.885923 2.880584 2.892231 3.064596 2.962061 2.983512 2.977223 2.821379 2.996806 2.726566 2.955392 2.885369 2.787093 2.993114 2.826344 2.899989 3.024403 2.675221 2.706089 2.889698 2.694036 2.807959 2.752999 2.793037 2.740513 2.721865 2.797029 2.729541 2.694173 2.750971 2.802947 2.774286 2.715367 2.761425 2.690632 2.821102 2.784562 2.763616 2.663679 2.827157 2.835331 2.948628 2.879982 2.960025 2.811599 2.872909 2.873170 2.956774 3.296866 2.947769 2.996738 3.054265 3.586009 3.436979 3.566902 5.102068 57.414700 57.411960 57.412396 57.411170 57.408937 57.404773 57.410935 57.400376 57.397657 57.405749 57.407923 57.375420 57.397359 57.403779 57.403717 57.378684 57.383298 57.385221 57.401045 57.399081 57.392372 57.394087 57.403849 80.069927 105.842942 1.019338243744D+03 PT13146.600S 2017-07-27T13:04:51.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13247 0.85919 0.97544 0.83766 1.17898 1.23593 0.98184 0.29530 0.33227 0.33149 1.15903 0.83111 0.81188 0.68658 0.97561 0.93450 1.22341 0.06145 0.06222 0.40820 1.17427 0.81390 0.71854 0.58840 0.86668 0.86537 0.90615 0.04096 0.05097 0.13332 1.17434 0.81396 0.71661 0.62633 0.85722 0.85698 0.89610 0.01347 0.04515 0.11629 1.17428 0.81391 0.71722 0.61000 0.88407 0.85843 0.89703 0.05689 0.01702 0.15271 1.17425 0.81383 0.72154 0.51808 0.87600 0.89032 0.85954 -0.08825 -0.01990 -0.10642 1.17433 0.81374 0.71392 0.63770 0.86333 0.86757 0.85201 -0.01055 -0.07220 -0.11582 1.17423 0.81409 0.71851 0.65459 0.86628 0.88954 0.92359 0.10106 0.18291 0.23831 1.17425 0.81410 0.72079 0.66044 0.87005 0.89957 0.91021 0.11444 0.16583 0.21979 1.17422 0.81414 0.72015 0.63447 0.85827 0.91153 0.92040 0.07716 0.19595 0.24952 1.17421 0.81410 0.72169 0.66381 0.89090 0.89492 0.91303 0.07587 0.15618 0.20461 1.17466 0.81361 0.79493 0.37935 0.88220 0.90604 0.67080 0.10728 0.07523 0.18136 1.17437 0.81376 0.75464 0.35634 0.91333 0.91399 0.77399 -0.14321 -0.32386 0.17564 1.17420 0.81413 0.72531 0.61960 0.90621 0.87264 0.92716 0.13849 0.09794 0.24315 1.17426 0.81406 0.71920 0.67312 0.86025 0.90535 0.90655 0.07054 0.20123 0.23785 1.17419 0.81421 0.72219 0.72404 0.93695 0.93014 0.86397 0.26081 0.25350 0.14791 1.17429 0.81400 0.73464 0.59721 0.89708 0.92974 0.80836 0.14688 0.13585 0.29311 1.17421 0.81416 0.72162 0.73816 0.93121 0.91979 0.87278 0.27191 0.24778 0.16811 1.17419 0.81408 0.72142 0.64417 0.89292 0.88578 0.92542 0.09879 0.15700 0.21293 1.17416 0.81394 0.72732 0.60176 0.90562 0.92005 0.86858 0.16131 0.20710 0.32343 1.17430 0.81402 0.76065 0.23919 0.85706 0.94623 0.80835 -0.09922 -0.08763 0.18534 1.17426 0.81425 0.73426 0.61094 0.85905 0.84523 0.95825 0.07022 0.09470 0.23362 1.17426 0.81423 0.73453 0.60604 0.84534 0.86364 0.95327 0.04274 0.09342 0.23617 1.17424 0.81421 0.72457 0.61861 0.88346 0.88391 0.92019 0.12053 0.12455 0.20228 1.17423 0.81420 0.72436 0.62131 0.89066 0.87704 0.91999 0.13897 0.11065 0.20097 0.52494 0.22384 0.51976 0.26963 0.52016 0.24404 0.52299 0.24931 0.52165 0.25475 0.51838 0.26476 0.51766 0.25450 0.52054 0.24059 0.52019 0.25477 0.51934 0.26862 0.51829 0.26890 0.51190 0.23279 0.51316 0.23900 0.51813 0.25775 0.52101 0.25717 0.51646 0.25526 0.51255 0.24549 0.51619 0.23970 0.52240 0.26698 0.51717 0.25348 0.51783 0.26711 0.51552 0.24065 0.51912 0.26734 0.51809 0.24734 0.52213 0.24289 0.51927 0.25054 0.51970 0.25879 0.52191 0.25640 0.52139 0.26397 0.51830 0.25768 0.51829 0.24786 0.51832 0.25683 0.51825 0.24830 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 58 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 H H -0.160562 -0.153989 -0.158564 -0.116451 -0.181570 0.361013 0.275957 -0.563124 -0.549469 -0.555810 -0.509311 0.014560 0.591012 -0.518824 -0.562412 -0.827913 -0.531155 -0.859729 -0.526707 -0.703269 0.401725 -0.394768 -0.363647 -0.466547 -0.472387 0.251223 0.210612 0.235793 0.227705 0.223595 0.216860 0.227845 0.238864 0.225041 0.212039 0.212809 0.255313 0.247841 0.224116 0.221820 0.228285 0.241953 0.244110 0.210624 0.229352 0.215056 0.243823 0.213537 0.234567 0.234976 0.230189 0.221505 0.221682 0.214632 0.224018 0.233851 0.224850 0.233452 0.00000 -9.92575 -9.90715 -9.90667 -9.90546 -9.90269 -9.89865 -9.89677 -9.89535 -9.89353 -9.89046 -9.89035 -9.88682 -9.88583 -9.88570 -9.88329 -9.88319 -9.88246 -9.87165 -9.86706 -9.86422 -0.94219 -0.86473 -0.78311 -0.76276 -0.73478 -0.70805 -0.70485 -0.68027 -0.67297 -0.66338 -0.64865 -0.62915 -0.61054 -0.60277 -0.58670 -0.56331 -0.55851 -0.53990 -0.52970 -0.52363 -0.49384 -0.49091 -0.48045 -0.45491 -0.44897 -0.43734 -0.42880 -0.42363 -0.41422 -0.40279 -0.39827 -0.39585 -0.38711 -0.38303 -0.37975 -0.37691 -0.36636 -0.36178 -0.36023 -0.35502 -0.35080 -0.34505 -0.33971 -0.33471 -0.33349 -0.32974 -0.32752 -0.32149 -0.31749 -0.31220 -0.31146 -0.30882 -0.30102 -0.29608 -0.29423 -0.29240 -0.29060 -0.28732 -0.27566 -0.27386 -0.26535 -0.25865 -0.24863 -0.24064 -0.23212 -0.20753 -0.18439 -0.13158 -0.05558 -0.01437 0.05596 0.06959 0.07447 0.07769 0.08472 0.08833 0.08961 0.09181 0.09657 0.10342 0.10810 0.10957 0.11509 0.11876 0.12049 0.12681 0.12886 0.13106 0.13649 0.13848 0.14134 0.14453 0.14921 0.15022 0.15518 0.15562 0.16018 0.16322 0.16800 0.17170 0.17513 0.17683 0.18072 0.18182 0.18547 0.18880 0.19533 0.19629 0.19730 0.20090 0.20346 0.20904 0.21166 0.21750 0.21931 0.22100 0.22696 0.22922 0.23712 0.24242 0.24450 0.24585 0.25053 0.25380 0.25844 0.26348 0.26822 0.27473 0.28059 0.28543 0.28972 0.29000 0.29494 0.30979 0.31217 0.31376 0.32220 0.32795 0.33095 0.33722 0.34010 0.35156 0.35293 0.35603 0.35875 0.36047 0.37000 0.37254 0.37670 0.38103 0.39198 0.39312 0.39615 0.40209 0.40525 0.41145 0.41541 0.41809 0.42082 0.43083 0.43590 0.44103 0.44395 0.44588 0.45888 0.46672 0.47570 0.48708 0.48962 0.49572 0.49835 0.50922 0.51583 0.51978 0.52370 0.52976 0.53376 0.54123 0.54922 0.55303 0.56279 0.56703 0.57979 0.58273 0.58486 0.60033 0.61193 0.62306 0.63014 0.64639 0.65522 0.66539 0.68638 0.70340 0.71948 0.73823 0.74865 0.76122 0.76897 0.79389 0.82812 0.83286 0.85488 0.85885 0.87837 0.88372 0.88511 0.89256 0.90092 0.91454 0.91853 0.93544 0.95135 0.96029 0.96558 0.97472 0.98073 0.99015 0.99768 1.00539 1.01239 1.02715 1.03230 1.03394 1.04989 1.05992 1.06198 1.07688 1.09341 1.09911 1.10224 1.10634 1.11650 1.12553 1.13224 1.14262 1.14567 1.15230 1.17141 1.18018 1.18238 1.19537 1.20384 1.20889 1.22498 1.22754 1.24238 1.24845 1.24961 1.28011 1.30541 1.31197 1.32904 1.34277 1.38702 1.39042 1.41193 1.43245 1.46667 1.47897 1.50564 1.55056 1.58715 1.63695 1.66841 1.71990 22.39639 22.48492 22.50254 22.55780 22.57185 22.58148 22.60493 22.61701 22.61851 22.62983 22.63343 22.65709 22.66784 22.66881 22.69054 22.69829 22.71665 22.72360 22.75124 22.76208 22.77910 22.80099 22.83156 31.58411 41.56180 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 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-0.15344 -0.31397 0.18077 1.17427 0.81414 0.72284 0.64881 0.89700 0.85757 0.92008 0.14199 0.10377 0.23295 1.17429 0.81408 0.71870 0.67880 0.85498 0.90058 0.90130 0.06819 0.19669 0.23059 1.17423 0.81423 0.72096 0.73110 0.93087 0.92523 0.85248 0.25460 0.25112 0.14510 1.17434 0.81405 0.73447 0.61057 0.88784 0.91767 0.80299 0.13934 0.12967 0.29570 1.17424 0.81417 0.72005 0.74922 0.92795 0.91365 0.86547 0.26892 0.24386 0.16612 1.17423 0.81411 0.71976 0.66843 0.88522 0.87818 0.91912 0.09479 0.15689 0.21350 1.17422 0.81399 0.72788 0.62034 0.89631 0.90859 0.85556 0.13418 0.19793 0.33132 1.17440 0.81408 0.75862 0.30437 0.82792 0.93189 0.79660 -0.10386 -0.08516 0.20299 1.17433 0.81426 0.73316 0.63143 0.85745 0.83089 0.94270 0.07814 0.09299 0.22203 1.17433 0.81427 0.73353 0.62492 0.82911 0.85441 0.94418 0.05274 0.09999 0.22452 1.17429 0.81423 0.72359 0.63782 0.87312 0.87725 0.91025 0.12212 0.13731 0.18759 1.17429 0.81423 0.72368 0.63924 0.87975 0.86779 0.91182 0.13762 0.12100 0.19192 0.51880 0.24146 0.51411 0.28128 0.51493 0.27156 0.51781 0.25861 0.51714 0.26720 0.51341 0.27569 0.51310 0.26602 0.51598 0.25060 0.51514 0.26826 0.51378 0.27647 0.51082 0.28416 0.50602 0.24823 0.50767 0.24797 0.51345 0.26616 0.51697 0.26839 0.51256 0.26091 0.50962 0.25259 0.51256 0.24966 0.51645 0.28219 0.51325 0.26373 0.51308 0.27550 0.51200 0.24593 0.51390 0.27449 0.51214 0.25642 0.51772 0.25197 0.51398 0.25238 0.51381 0.27268 0.51653 0.26231 0.51528 0.27446 0.51425 0.26427 0.51400 0.25871 0.51444 0.26254 0.51405 0.25824 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 58 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 H H -0.183862 -0.198319 -0.151445 -0.103740 -0.154474 0.315312 0.265467 -0.549806 -0.521915 -0.533082 -0.501237 0.040185 0.583245 -0.513421 -0.538195 -0.799907 -0.506639 -0.843661 -0.524231 -0.660336 0.378149 -0.377375 -0.352031 -0.457566 -0.461344 0.239739 0.204611 0.213503 0.223582 0.215655 0.210907 0.220880 0.233422 0.216596 0.209754 0.205018 0.245755 0.244352 0.220393 0.214646 0.226530 0.237783 0.237782 0.201354 0.223026 0.211423 0.242072 0.211613 0.231436 0.230310 0.233641 0.213511 0.221160 0.210261 0.221482 0.227291 0.223027 0.227712 0.00000 2.33631981e+00 2.85468785e-01 3.20510384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9383 0.7256 0.8147 6.0377 -153.5914 -149.6812 -152.2631 -16.7684 -6.7263 -1.6397 -1.7461 2.1640 -0.4179 -16.7684 -6.7263 -1.6397 392.0812 11.4688 -10.8531 17.8465 95.1509 39.3223 -11.6777 1.0265 -2.6289 13.9561 -15403.1409 -1681.3879 -649.0688 -594.8560 -278.6699 44.4008 -6.0317 50.5422 11.2424 -2753.0615 -2561.0718 -391.5568 -75.3515 -4.1580 -7.1991 0 -1024.8050948 3.708E-9 1.726E-5 -1.2982099,1.6088786,-0.3106686,-12.4669143,-5.0008301,-1.2190622 C01 [X(C23H33N1O1)] 2.3363198 0.2854688 0.3205104 @ -0.000014905 -0.000025969 -0.000004830 0.000001240 -0.000028022 0.000052855 0.000025738 0.000012183 -0.000005807 0.000027746 0.000013500 0.000011124 -0.000002419 -0.000028182 0.000004100 0.000029863 0.000012943 -0.000033741 -0.000004342 0.000007180 -0.000013201 -0.000007887 -0.000014438 0.000021950 -0.000004477 0.000014620 -0.000003575 0.000029323 0.000011013 0.000000804 -0.000056764 -0.000013165 0.000001710 0.000008027 -0.000004144 0.000002388 -0.000061138 0.000004327 0.000000724 -0.000071792 0.000014702 -0.000030608 -0.000014267 0.000021195 -0.000004844 0.000001256 -0.000004635 0.000016284 0.000058271 -0.000013977 -0.000007995 0.000000483 0.000006926 -0.000013224 0.000011390 -0.000007474 0.000003557 0.000020254 -0.000018476 -0.000000730 0.000027377 0.000038005 -0.000052500 -0.000017164 0.000008909 -0.000032806 -0.000030426 -0.000003175 -0.000011727 -0.000016428 -0.000011741 0.000037740 0.000031186 0.000042200 -0.000007089 -0.000000492 -0.000007142 0.000017095 0.000001142 0.000002246 -0.000017275 -0.000000079 -0.000019125 -0.000000141 0.000001420 -0.000005085 0.000000935 0.000009134 -0.000004579 -0.000009743 0.000000017 -0.000008595 -0.000008736 0.000005387 -0.000026934 0.000000601 -0.000004887 0.000003819 -0.000004694 -0.000014977 -0.000006515 0.000001900 -0.000000491 -0.000000201 0.000000588 0.000002287 -0.000001859 -0.000004735 0.000021668 -0.000007736 0.000005108 0.000002498 -0.000015329 0.000008943 0.000006880 0.000000414 -0.000001910 0.000004829 -0.000011788 0.000006001 -0.000002982 -0.000001134 -0.000000095 -0.000004843 -0.000015843 -0.000011945 0.000005057 -0.000005550 -0.000006875 -0.000003878 0.000007793 0.000002866 -0.000013310 0.000006086 0.000002309 -0.000001117 -0.000012471 0.000010703 0.000007764 -0.000001603 0.000003071 0.000008542 -0.000004199 -0.000003741 0.000000039 0.000008060 0.000009385 -0.000000130 0.000021244 0.000027997 -0.000007545 0.000005338 0.000011192 -0.000015160 0.000018019 0.000004921 -0.000013075 0.000004297 0.000004956 0.000008788 -0.000000723 0.000008350 0.000017489 0.000011168 0.000001596 0.000000417 0.000021811 -0.000001844 0.000006856 0.000014311 0.000004700 0.000002608 -0.000002500 0.000007959 306.2521999999998 AuxInfo=1/0/N:18,16,24,25,17,11,10,14,19,8,15,9,22,23,20,13,21,3,5,4,12,7,6,2,1/E:(3,4)(13,14)/CRV:5.3,15.3,16.3,17.3,21.3,25.1/rA:58O1NCCCCCCCCCC3C3CCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s1s6;s7;s10s12;s7;s6;s11s13;s7;s15;s13;s2s19s20;s2;s2;s22;s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000101900 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:18,16,24,25,17,11,10,14,19,8,15,9,22,23,20,13,21,3,5,4,12,7,6,2,1/E:(3,4)(13,14)/CRV:5.3,15.3,16.3,17.3,21.3,25.1/rA:58O1NCCCCCCCCCC3C3CCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s1s6;s7;s10s12;s7;s6;s11s13;s7;s15;s13;s2s19s20;s2;s2;s22;s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21810.inp" -scrdir="/scratch/" chk=000101900-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 000101900 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000076 0.000019 0.017340 0.003952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.567572e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2269.5433785167 316 732 316 93 93 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 58 58 58 1.00e+00 60 F C23H33NO 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 0 306.2521999999998 AuxInfo=1/0/N:18,16,24,25,17,11,10,14,19,8,15,9,22,23,20,13,21,3,5,4,12,7,6,2,1/E:(3,4)(13,14)/CRV:5.3,15.3,16.3,17.3,21.3,25.1/rA:58O1NCCCCCCCCCC3C3CCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s1s6;s7;s10s12;s7;s6;s11s13;s7;s15;s13;s2s19s20;s2;s2;s22;s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7389672 0.0885120 0.0830031 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= 117027 LenC2= 19572 LenP2D= 60492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.13D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 293 294 294 297 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1024.26270861367 -1024.45814896098 -0.195440347318 -1024.67107630014 -0.212927339153 -1023.42768781224 1.243388487896 -1024.65563937128 -1.227951559034 -1024.80268864878 -0.147049277500 -1024.80424001221 -0.001551363435 -1024.80480271044 -0.000562698234 -1024.80491001742 -0.000107306976 -1024.80491863997 -0.000008622547 -1024.80510398495 -0.000185344980 -1024.80511542115 -0.000011436205 -1024.80511511424 0.000000306916 -1024.80511546534 -0.000000351103 -1024.80511547548 -0.000000010142 -1024.80511547590 -0.000000000414 -1024.80511547598 -0.000000000086 -1024.80511547591 0.000000000075 -1024.80511548 18 1.019338141329e+03 -6.919987068314e+03 2.606300432993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322558 IEndB= 322558 NGot= 939524096 MDV= 939318351 LenX= 939318351 LenY= 939218054 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523196 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= 720000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.76D+02 1.89D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.97D+02 3.79D+00. 174 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 4.39D-01 5.32D-02. 174 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.11D-04 5.71D-04. 79 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 8.81D-09 4.73D-06. 5 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 7.13D-13 4.32D-08. 1 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.14D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 781 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.924 -25.885 237.807 3.608 -0.554 177.688 543.466 -91.174 465.353 13.778 -2.512 329.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12335.900S 2017-07-27T13:56:52.000+02:00 -18.74754 -14.00921 -9.97531 -9.93380 -9.92781 -9.92575 -9.90715 -9.90667 -9.90547 -9.90269 -9.89865 -9.89677 -9.89535 -9.89353 -9.89047 -9.89035 -9.88682 -9.88583 -9.88570 -9.88329 -9.88319 -9.88246 -9.87165 -9.86706 -9.86422 -0.94219 -0.86473 -0.78311 -0.76277 -0.73478 -0.70805 -0.70485 -0.68027 -0.67297 -0.66338 -0.64865 -0.62915 -0.61054 -0.60277 -0.58670 -0.56331 -0.55851 -0.53990 -0.52970 -0.52363 -0.49384 -0.49091 -0.48046 -0.45491 -0.44897 -0.43734 -0.42880 -0.42363 -0.41422 -0.40279 -0.39827 -0.39585 -0.38711 -0.38303 -0.37975 -0.37691 -0.36636 -0.36178 -0.36023 -0.35502 -0.35080 -0.34505 -0.33971 -0.33471 -0.33349 -0.32974 -0.32752 -0.32149 -0.31749 -0.31220 -0.31146 -0.30882 -0.30102 -0.29608 -0.29423 -0.29240 -0.29060 -0.28732 -0.27565 -0.27386 -0.26535 -0.25865 -0.24863 -0.24064 -0.23212 -0.20753 -0.18439 -0.13158 -0.05558 -0.01437 0.05596 0.06959 0.07447 0.07769 0.08472 0.08833 0.08961 0.09181 0.09657 0.10342 0.10810 0.10957 0.11509 0.11876 0.12049 0.12681 0.12886 0.13106 0.13649 0.13848 0.14134 0.14453 0.14921 0.15022 0.15518 0.15561 0.16018 0.16322 0.16800 0.17170 0.17513 0.17683 0.18072 0.18182 0.18547 0.18880 0.19533 0.19629 0.19730 0.20090 0.20346 0.20904 0.21166 0.21750 0.21931 0.22100 0.22696 0.22922 0.23712 0.24242 0.24450 0.24585 0.25053 0.25380 0.25844 0.26348 0.26822 0.27472 0.28058 0.28543 0.28972 0.29000 0.29494 0.30979 0.31216 0.31376 0.32220 0.32795 0.33095 0.33722 0.34010 0.35156 0.35293 0.35603 0.35875 0.36047 0.37000 0.37254 0.37670 0.38103 0.39198 0.39312 0.39615 0.40209 0.40525 0.41145 0.41541 0.41809 0.42082 0.43082 0.43590 0.44102 0.44395 0.44588 0.45888 0.46672 0.47570 0.48708 0.48962 0.49572 0.49835 0.50921 0.51583 0.51978 0.52370 0.52975 0.53375 0.54123 0.54922 0.55303 0.56279 0.56702 0.57979 0.58272 0.58485 0.60032 0.61193 0.62306 0.63013 0.64639 0.65522 0.66539 0.68638 0.70340 0.71948 0.73823 0.74864 0.76122 0.76896 0.79389 0.82812 0.83286 0.85488 0.85885 0.87837 0.88372 0.88511 0.89256 0.90092 0.91454 0.91853 0.93544 0.95135 0.96029 0.96558 0.97472 0.98073 0.99015 0.99768 1.00539 1.01239 1.02715 1.03230 1.03394 1.04988 1.05992 1.06198 1.07688 1.09341 1.09911 1.10224 1.10634 1.11650 1.12553 1.13224 1.14262 1.14567 1.15230 1.17141 1.18018 1.18238 1.19537 1.20384 1.20889 1.22498 1.22754 1.24238 1.24845 1.24961 1.28010 1.30541 1.31197 1.32904 1.34277 1.38702 1.39042 1.41193 1.43245 1.46667 1.47897 1.50564 1.55056 1.58715 1.63695 1.66841 1.71990 22.39639 22.48492 22.50254 22.55780 22.57185 22.58148 22.60493 22.61701 22.61851 22.62983 22.63343 22.65709 22.66784 22.66881 22.69054 22.69829 22.71665 22.72360 22.75124 22.76207 22.77910 22.80099 22.83156 31.58411 41.56180 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 58 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 H H -0.183864 -0.198327 -0.151505 -0.103695 -0.154404 0.315244 0.265389 -0.549794 -0.521907 -0.533093 -0.501227 0.040193 0.583242 -0.513424 -0.538169 -0.799886 -0.506641 -0.843654 -0.524230 -0.660346 0.378151 -0.377355 -0.352032 -0.457598 -0.461332 0.239755 0.204607 0.213500 0.223585 0.215653 0.210912 0.220880 0.233424 0.216594 0.209752 0.205015 0.245756 0.244353 0.220394 0.214647 0.226528 0.237780 0.237785 0.201352 0.223029 0.211427 0.242073 0.211615 0.231435 0.230314 0.233641 0.213509 0.221159 0.210261 0.221492 0.227295 0.223028 0.227714 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 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 -0.183864 -0.198327 0.088250 0.100912 0.059096 0.315244 0.265389 -0.110556 -0.090114 -0.083075 -0.086460 0.040193 0.583242 -0.023315 -0.103128 -0.097793 -0.305289 -0.167127 -0.081180 -0.430033 0.378151 0.069795 0.079388 -0.008811 -0.010590 0.00000 2.33331194e+00 2.96355606e-01 3.32480880e-01 3.68924253e+02 -2.58851670e+01 2.37806921e+02 3.60799174e+00 -5.53630025e-01 1.77688119e+02 -12.0466 -0.0008 -0.0006 -0.0002 3.5093 5.2760 26.5832 46.4673 56.5975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4095 45.7857 56.5271 67.1779 72.1810 88.4930 117.0457 135.3493 152.6764 154.9954 167.9335 183.7498 187.6387 202.0414 227.6064 238.2894 254.3148 259.6188 265.2758 275.5332 281.7814 302.9917 311.1811 360.9785 370.0977 377.6193 402.7073 412.7503 449.8418 461.1551 481.1153 509.7703 514.8028 532.9260 556.8480 569.1635 571.2768 583.2712 611.3831 646.5218 675.3729 698.8619 710.4340 742.2217 772.0889 778.6901 812.2806 818.9935 824.8230 830.6139 846.0227 863.8172 867.9844 875.0737 904.6970 914.4203 918.5251 924.4509 928.6518 945.4581 951.0708 967.9021 974.2956 986.5425 988.3050 991.8744 1008.2186 1010.5211 1036.1872 1044.5773 1053.1714 1064.2429 1076.7267 1080.7979 1093.2377 1116.5271 1122.4888 1128.1794 1134.8162 1142.1379 1143.9463 1148.8813 1167.2405 1168.5243 1175.0404 1186.9586 1195.2349 1210.1091 1212.1440 1217.1782 1222.7507 1237.1148 1240.3049 1244.5055 1248.1540 1255.6821 1265.3678 1285.8568 1292.7504 1296.0957 1304.1110 1312.0967 1319.9082 1322.3775 1323.1185 1327.7754 1329.7079 1333.1428 1336.8183 1343.1168 1351.1244 1356.6564 1363.6642 1370.9415 1382.4200 1388.8964 1410.7714 1426.5136 1455.1956 1457.7394 1460.1899 1463.9332 1467.2674 1470.6702 1472.0839 1473.6414 1476.2778 1485.9890 1488.4088 1493.7651 1495.7373 1502.4833 1617.3798 1647.9751 1652.0250 2897.8858 2900.7738 2919.1298 2925.6135 2935.2706 2956.4572 2962.1685 2975.3508 2976.1063 2978.2158 2984.6704 2985.9115 2990.5370 2996.0908 2996.6108 2997.5477 3001.7848 3012.0201 3013.5416 3016.4392 3034.4670 3042.1865 3047.0726 3055.4145 3069.6405 3070.0784 3074.2571 3076.7251 3077.9560 3080.7303 3087.5893 3089.5259 3114.2102 4.5839 2.8845 4.0828 2.9082 4.1465 3.5185 2.6798 2.5837 1.8933 2.5557 2.2959 1.9948 3.1899 1.9534 2.7424 1.5905 2.1851 1.6834 2.5659 2.3497 2.7552 2.7764 2.9757 2.6196 2.7577 2.8988 3.4812 4.1956 3.1954 3.2873 3.3929 2.5141 3.1199 2.4406 3.2014 3.4002 1.8940 3.8596 3.7666 3.5007 3.3538 2.9049 3.1791 2.6099 1.4046 2.0158 1.8554 1.9831 2.0351 2.0522 1.7678 1.9046 1.7269 2.1065 2.2437 1.9510 2.5368 1.4410 1.7506 2.2181 2.0164 2.1191 2.0306 1.8213 1.8412 2.2738 1.8648 2.2630 1.9681 2.0343 2.3666 1.7393 2.6284 2.4488 1.6519 1.5929 2.1760 2.6113 1.4503 1.6543 1.8827 1.6431 1.5643 1.6437 2.2562 2.1108 1.4283 1.8768 1.6067 1.6330 1.3208 2.0276 1.3207 1.3773 1.3680 1.6618 1.5373 1.4132 1.3439 1.4089 1.3470 1.2438 1.5193 1.3498 1.5151 1.3884 1.6729 1.4191 1.5255 1.3911 1.5065 2.4068 1.5616 1.6539 1.1884 1.3024 3.7908 1.0803 1.0904 1.0924 1.0746 1.0853 1.0886 1.0681 1.0838 1.0971 1.0618 1.0751 1.0672 1.0769 1.0654 1.0914 7.1085 6.7939 11.9885 1.0776 1.0711 1.0813 1.0663 1.0667 1.0640 1.0846 1.0576 1.0585 1.0457 1.0685 1.0512 1.0605 1.0859 1.0605 1.0859 1.0668 1.0822 1.0751 1.0794 1.0987 1.1006 1.1017 1.0981 1.1011 1.0987 1.1005 1.0993 1.0893 1.0981 1.1053 1.0987 1.0888 0.0019 0.0036 0.0077 0.0077 0.0127 0.0162 0.0216 0.0279 0.0260 0.0362 0.0381 0.0397 0.0662 0.0470 0.0837 0.0532 0.0833 0.0669 0.1064 0.1051 0.1289 0.1502 0.1698 0.2011 0.2226 0.2435 0.3326 0.4211 0.3810 0.4119 0.4627 0.3849 0.4872 0.4084 0.5849 0.6490 0.3642 0.7736 0.8295 0.8621 0.9013 0.8359 0.9454 0.8471 0.4933 0.7202 0.7213 0.7837 0.8158 0.8342 0.7455 0.8373 0.7666 0.9504 1.0820 0.9612 1.2610 0.7256 0.8895 1.1682 1.0746 1.1697 1.1357 1.0444 1.0596 1.3180 1.1168 1.3615 1.2450 1.3078 1.5466 1.1607 1.7954 1.6854 1.1632 1.1700 1.6154 1.9582 1.1004 1.2715 1.4516 1.2778 1.2557 1.3224 1.8354 1.7521 1.2022 1.6193 1.3909 1.4254 1.1635 1.8283 1.1971 1.2568 1.2557 1.5438 1.4503 1.3767 1.3232 1.3944 1.3498 1.2616 1.5594 1.3907 1.5627 1.4422 1.7427 1.4860 1.6062 1.4785 1.6203 2.6099 1.7110 1.8315 1.3381 1.4803 4.4452 1.2952 1.3604 1.3676 1.3500 1.3704 1.3808 1.3611 1.3838 1.4037 1.3635 1.3987 1.3930 1.4158 1.4044 1.4516 10.9561 10.8710 19.2774 5.3319 5.3101 5.4290 5.3771 5.4151 5.4792 5.6071 5.5162 5.5240 5.4646 5.6079 5.5219 5.5881 5.7431 5.6105 5.7486 5.6637 5.7845 5.7523 5.7865 5.9606 6.0015 6.0265 6.0397 6.1132 6.1015 6.1282 6.1313 6.0805 6.1405 6.2080 6.1792 6.2215 0.0386 0.3974 3.5206 0.8210 2.3151 0.0929 0.0845 1.9927 0.5819 2.0108 0.2770 1.9361 2.0111 0.0428 1.1738 0.5444 0.4564 0.4602 0.7245 1.1567 0.2456 1.6970 2.2684 1.3334 0.9550 0.2815 1.0285 0.4173 2.3789 0.8003 0.7668 0.9701 0.4583 0.3745 2.7742 3.0791 2.2929 0.9028 1.6503 7.6522 1.0694 0.5462 1.4963 0.6759 0.6158 1.4050 7.5789 1.7750 16.9583 9.2474 42.6707 1.8493 5.6504 1.9128 3.7883 5.9782 5.7881 0.2456 5.1621 31.1543 2.4151 6.5950 20.5218 7.1185 4.8446 0.5510 1.1488 40.6083 9.8489 3.1473 25.6457 2.0142 6.5834 12.5498 7.2574 5.8819 4.9225 2.6565 2.1637 0.9836 1.7400 10.7621 2.0609 15.1973 16.9321 9.9247 0.5058 28.4741 15.7882 23.2696 19.6612 5.0236 8.2003 8.1133 4.5524 1.1217 1.9692 5.5999 7.3749 6.5771 2.7793 0.6169 17.6238 2.0466 18.0523 1.3079 6.9018 8.8211 4.3256 0.9950 22.8369 40.5883 13.1279 14.0041 20.1791 33.4595 214.6523 17.6056 40.6486 3.6454 2.9885 8.1242 9.0181 9.2432 7.0869 13.9310 6.6373 7.3456 2.1595 4.8019 16.1535 22.2952 287.7587 156.5568 185.3689 23.0774 68.5837 21.0255 78.6535 56.8820 59.1285 22.8982 42.0940 14.6361 14.9660 16.7552 29.2225 41.7663 7.4139 45.6239 11.1471 22.9282 2.9375 80.1321 82.3686 26.1289 73.0845 32.5313 10.8141 27.6844 44.1840 48.6787 20.2615 37.9450 43.9345 58.0478 26.7516 42.4047 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 1 1 -0.03 -0.02 0.19 -0.01 0.01 0.01 0.01 0.01 -0.08 -0.01 0.00 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.04 0.00 0.01 -0.11 0.00 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 -0.13 -0.01 -0.01 0.12 0.00 0.01 -0.10 -0.02 -0.01 0.11 0.00 0.03 -0.13 0.10 0.01 0.05 -0.01 0.01 -0.13 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