Gaussian 09 GINC-KIMIK2030 CBGUSER 000146445 EM64L-G09RevD.01 20-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 312.2401999999998 0 1 AuxInfo=1/0/N:21,19,18,15,14,16,22,12,20,11,23,17,24,8,6,9,13,25,10,7,4,5,2,3,1/E:(21,22)/CRV:11.3,12.3,13.3,18.3,23.2,24.2/rA:57ON2N2NNCCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s8;s9;s7;s9s11;s1s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s17;s2s22s23;s3s4s5;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s1;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23631.inp" -scrdir="/scratch/" chk=000146445.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 000146445 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 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 13 53 3 24 25 25 54 55 25 56 57 7 8 14 26 11 13 19 9 15 27 10 12 28 17 20 21 12 29 30 31 32 16 33 16 34 35 18 36 37 38 39 18 23 40 41 42 43 44 22 45 46 47 48 49 24 50 51 24 52 1.4146 0.9717 1.3897 1.2937 1.3072 1.3765 1.0142 1.0141 1.3739 1.0142 1.0143 1.5415 1.5317 1.5269 1.1031 1.5339 1.5422 1.5495 1.5616 1.5338 1.0954 1.5775 1.5541 1.1025 1.5353 1.5577 1.5458 1.5396 1.0979 1.0965 1.0944 1.0956 1.542 1.0972 1.5398 1.0947 1.0957 1.5232 1.0962 1.0978 1.0956 1.0959 1.5108 1.3439 1.097 1.0969 1.0946 1.0963 1.0931 1.5204 1.0991 1.0968 1.0944 1.095 1.0963 1.5062 1.0932 1.0957 1.4814 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 2 25 25 54 25 25 56 7 7 7 8 8 14 6 6 6 11 11 13 6 6 6 9 9 15 8 8 8 10 10 12 9 9 9 17 17 20 7 7 7 12 12 29 9 9 9 11 11 31 1 1 1 7 7 16 6 6 6 16 16 34 8 8 8 18 18 36 13 13 13 14 14 38 10 10 18 15 15 15 17 17 40 7 7 7 42 42 43 10 10 10 22 22 45 10 10 10 47 47 48 20 20 20 24 24 50 17 17 24 2 2 22 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 53 24 25 54 55 55 56 57 57 8 14 26 14 26 26 11 13 19 13 19 19 9 15 27 15 27 27 10 12 28 12 28 28 17 20 21 20 21 21 12 29 30 29 30 30 11 31 32 31 32 32 7 16 33 16 33 33 16 34 35 34 35 35 18 36 37 36 37 37 14 38 39 38 39 39 18 23 23 17 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 24 52 52 22 23 23 4 5 5 108.6019 110.1826 112.1806 121.0825 121.487 117.4305 121.4568 121.2368 117.3064 112.7024 103.5117 108.3656 119.2085 106.6306 105.8823 107.9994 99.2219 114.5435 114.6682 109.4708 110.7259 108.7594 111.4144 109.1784 110.1223 109.7656 107.582 112.8255 111.9325 105.7127 113.9075 106.288 105.3559 109.4367 108.2977 111.944 110.1537 108.1633 108.8412 111.5542 110.0568 110.6649 108.4419 109.6619 106.3 113.622 110.2765 109.9336 108.9394 107.5141 106.2584 114.1535 112.3493 107.0726 104.1401 110.1989 108.8626 104.0532 112.0245 111.4885 111.264 110.3975 107.6455 111.1969 110.1657 110.1566 108.698 109.6754 106.839 106.1294 112.4184 109.9761 110.7514 110.8364 106.7874 116.6058 124.0944 119.294 112.0477 109.5698 108.6251 108.9384 111.2896 106.194 112.4335 110.5627 112.8351 107.1053 106.7879 106.7674 113.4872 109.5147 110.5013 108.0632 108.5313 106.4767 112.3057 111.629 111.5472 107.4119 106.7618 106.8697 109.9647 105.1537 111.4135 114.4986 108.4522 107.3495 121.0146 122.0353 116.8872 118.8776 122.7086 118.3656 126.579 121.0375 112.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 53 24 3 3 2 2 54 54 55 55 56 56 57 57 8 8 8 14 14 14 26 26 26 7 7 7 14 14 14 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 6 6 6 15 15 15 27 27 27 6 6 6 9 9 9 27 27 27 8 8 8 12 12 12 28 28 28 8 8 8 10 10 10 28 28 28 9 9 20 20 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 20 20 20 7 7 7 29 29 29 30 30 30 1 1 1 7 7 7 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 10 10 10 23 23 23 10 10 18 18 10 10 10 45 45 45 46 46 46 20 20 50 50 51 51 17 17 52 52 1 1 1 2 2 2 3 3 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 13 13 13 3 24 24 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 7 16 33 25 22 23 4 5 3 5 3 5 3 4 3 4 11 13 19 11 13 19 11 13 19 9 15 27 9 15 27 9 15 27 16 34 35 16 34 35 16 34 35 12 29 30 12 29 30 12 29 30 1 16 33 1 16 33 1 16 33 42 43 44 42 43 44 42 43 44 10 12 28 10 12 28 10 12 28 18 36 37 18 36 37 18 36 37 17 20 21 17 20 21 17 20 21 11 31 32 11 31 32 11 31 32 18 23 18 23 18 23 22 45 46 22 45 46 22 45 46 47 48 49 47 48 49 47 48 49 9 31 32 9 31 32 9 31 32 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39 13 38 39 17 40 41 17 40 41 17 40 41 15 40 41 15 40 41 24 52 24 52 24 50 51 24 50 51 24 50 51 2 23 2 23 2 23 2 22 2 22 70.1718 -48.1126 -167.5806 179.995 2.5681 -179.9991 179.997 0.009 -0.0074 179.9815 -179.9654 0.0234 179.9577 -0.0318 0.0101 -179.9795 -62.5854 177.5906 59.6677 167.2819 47.4579 -70.465 55.1752 -64.6488 177.4283 59.9206 -178.5142 -59.8325 -178.4748 -56.9096 61.7722 -58.8572 62.708 -178.6103 -34.9152 -155.2162 84.0755 -161.0081 78.6909 -42.0174 78.9934 -41.3076 -162.0159 56.7376 -63.6801 179.124 166.2889 45.8712 -71.3248 -68.581 171.0013 53.8054 -164.5607 -41.6908 74.9204 80.6642 -156.466 -39.8548 -43.8051 79.0647 -164.3241 61.4114 -178.9362 -59.4456 -177.1389 -57.4864 62.0042 -49.7598 69.8927 -170.6167 178.2417 -51.7071 62.4874 55.891 -174.0578 -59.8633 -62.3712 67.68 -178.1255 -178.5342 60.8871 -56.7287 -57.7643 -178.343 64.0412 61.8332 -58.7455 -176.3613 -49.3612 -169.4609 70.5432 -178.4009 61.4994 -58.4965 66.0485 -54.0511 -174.047 49.5175 -73.1137 170.0483 179.007 56.3758 -60.4622 -64.8967 172.4722 55.6342 47.6256 -133.2592 166.5825 -14.3024 -74.5716 104.5436 164.1524 43.3094 -73.6767 44.502 -76.341 166.6729 -73.9285 165.2286 48.2425 -52.1759 68.5284 -171.9863 68.4711 -170.8246 -51.3393 -171.8535 -51.1492 68.3361 -52.3571 71.0076 -174.2419 69.0032 -167.632 -52.8815 -175.3178 -51.9531 62.7975 145.3034 24.0858 -94.7561 21.2604 -99.9573 141.2008 -96.2782 142.5041 23.6622 8.2812 130.5646 -111.0972 129.0933 -108.6233 9.715 -111.4517 10.8317 129.1699 55.1332 -65.9042 178.4913 176.5732 55.5359 -60.0686 -66.952 172.0107 56.4062 -51.4598 69.9415 -173.305 129.3804 -109.2183 7.5353 -4.2213 178.752 174.8715 -2.1552 -55.6872 -179.4298 64.59 65.9695 -57.773 -173.7532 -178.9453 57.3122 -58.668 -145.6829 36.7719 -27.5718 154.883 92.264 -85.2812 175.0662 -7.4885 -7.7597 169.6856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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= 23005 NPrTT= 115102 LenC2= 19016 LenP2D= 59043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.23D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00233 0.00266 0.00304 0.00457 0.00486 0.00529 0.00603 0.00647 0.01044 0.01124 0.01366 0.01417 0.01431 0.01592 0.01923 0.01968 0.02000 0.02004 0.02030 0.02117 0.02201 0.02266 0.02728 0.02750 0.03068 0.03105 0.03199 0.03367 0.03423 0.03799 0.03910 0.03986 0.04016 0.04261 0.04358 0.04445 0.04625 0.04681 0.04765 0.04803 0.04876 0.04899 0.04964 0.05120 0.05221 0.05228 0.05309 0.05412 0.05480 0.05491 0.05531 0.05599 0.05677 0.05781 0.06006 0.06041 0.06157 0.06934 0.07058 0.07214 0.07268 0.07285 0.07833 0.07991 0.08084 0.08105 0.08436 0.08597 0.08663 0.09204 0.09386 0.10082 0.10882 0.11306 0.11518 0.11952 0.12545 0.13037 0.13897 0.13946 0.14618 0.15650 0.15949 0.15991 0.15998 0.16000 0.16000 0.16002 0.16002 0.16003 0.16016 0.16036 0.16142 0.16574 0.18149 0.18785 0.19341 0.19960 0.21395 0.22074 0.22991 0.23394 0.24694 0.24814 0.25987 0.26160 0.26467 0.26719 0.26863 0.27285 0.27521 0.27813 0.28005 0.28316 0.28618 0.28734 0.29034 0.29092 0.29182 0.29659 0.30417 0.31069 0.33117 0.33370 0.33410 0.33770 0.33829 0.33928 0.33956 0.34013 0.34029 0.34049 0.34057 0.34079 0.34096 0.34107 0.34121 0.34136 0.34160 0.34167 0.34178 0.34201 0.34219 0.34272 0.34288 0.34306 0.34336 0.34371 0.34460 0.35383 0.35921 0.41761 0.43187 0.45139 0.45282 0.45327 0.45531 0.50251 0.50831 0.52582 0.52986 0.54611 0.73367 0.79066 RFO step: Lambda=-1.33477117D-07. 1 2 0.00056092 0.00000037 0.00000018 0.00000002 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 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 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 2.77567 1.87276 2.68393 2.51244 2.54535 2.61507 1.92103 1.91700 2.60292 1.91644 1.93712 2.94600 2.91562 2.93443 2.10870 2.91928 2.95018 2.93185 2.95790 2.92125 2.10062 2.99536 2.94268 2.10840 2.91136 2.95247 2.95107 2.93432 2.09873 2.09301 2.09188 2.08927 2.96175 2.08927 2.96026 2.08628 2.09183 2.92193 2.09297 2.09790 2.09373 2.08574 2.86812 2.59492 2.10244 2.09070 2.09096 2.09052 2.08326 2.91761 2.09653 2.09111 2.08783 2.08837 2.08721 2.86662 2.08635 2.09711 2.75494 2.07559 1.89189 2.00934 1.91973 2.03766 2.14597 2.09955 2.17374 1.97206 2.13739 1.98342 1.81947 1.84400 2.08799 1.85085 1.86162 1.88666 1.73822 1.98174 2.01723 1.93037 1.90429 1.89774 1.94626 1.90178 1.92397 1.90993 1.88383 1.98121 1.95708 1.83727 1.97283 1.83825 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0.00020 0.00019 0.00003 0.00030 0.00044 0.00033 0.00050 0.00064 0.00053 0.00053 0.00067 0.00056 -0.00027 -0.00074 -0.00018 -0.00065 -0.00025 -0.00072 0.00045 0.00043 0.00037 0.00039 0.00037 0.00031 0.00062 0.00060 0.00054 0.00074 0.00077 0.00083 0.00070 0.00073 0.00079 0.00056 0.00058 0.00065 -0.00055 -0.00067 -0.00060 -0.00063 -0.00075 -0.00068 -0.00051 -0.00063 -0.00055 -0.00021 -0.00028 -0.00028 -0.00011 -0.00019 -0.00018 -0.00012 -0.00019 -0.00019 0.00028 0.00022 0.00044 0.00037 0.00031 0.00052 0.00046 0.00041 0.00062 0.00015 0.00031 0.00016 0.00015 0.00030 0.00016 0.00019 0.00035 0.00020 0.00001 -0.00013 -0.00009 0.00047 0.00034 0.00038 0.00015 0.00021 -0.00033 -0.00027 0.00042 0.00040 0.00051 0.00036 0.00034 0.00046 0.00037 0.00035 0.00046 -0.00055 -0.00096 -0.00050 -0.00091 -0.00067 -0.00108 0.00035 0.00073 0.00029 0.00067 2.77554 1.87280 2.68389 2.51257 2.54512 2.61510 1.92104 1.91697 2.60293 1.91641 1.93711 2.94593 2.91562 2.93433 2.10872 2.91917 2.95020 2.93193 2.95791 2.92123 2.10062 2.99536 2.94270 2.10839 2.91138 2.95248 2.95116 2.93422 2.09871 2.09296 2.09184 2.08923 2.96179 2.08929 2.96015 2.08623 2.09183 2.92187 2.09292 2.09789 2.09371 2.08568 2.86804 2.59487 2.10245 2.09065 2.09094 2.09052 2.08327 2.91751 2.09650 2.09107 2.08781 2.08834 2.08715 2.86658 2.08635 2.09710 2.75493 2.07561 1.89190 2.00927 1.91989 2.03757 2.14596 2.09965 2.17373 1.97213 2.13732 1.98355 1.81931 1.84396 2.08797 1.85092 1.86164 1.88669 1.73823 1.98174 2.01722 1.93042 1.90420 1.89785 1.94629 1.90172 1.92401 1.90989 1.88375 1.98127 1.95702 1.83712 1.97302 1.83821 1.86331 1.90327 1.89192 1.95037 1.91165 1.89211 1.91431 1.93791 1.90072 1.93405 1.90559 1.91942 1.86439 1.97734 1.91874 1.91167 1.90312 1.89454 1.85424 2.02283 1.98653 1.79591 1.82403 1.90298 1.93246 1.81317 1.95845 1.93006 1.95496 1.94073 1.86794 1.94198 1.92226 1.90317 1.91449 1.91037 1.87010 1.85232 1.91435 1.93473 1.94332 1.96064 1.85940 2.04577 2.13377 2.10237 1.96366 1.88300 1.93035 1.90837 1.91789 1.85706 1.96106 1.91734 1.95634 1.88807 1.86721 1.87008 2.00001 1.88865 1.91257 1.89093 1.90002 1.86706 1.95416 1.94135 1.92529 1.88481 1.87457 1.88074 1.93876 1.94301 1.93048 1.90627 1.89750 1.84499 2.16696 2.08983 2.02542 2.18167 2.04975 2.05095 2.04969 2.15231 2.08118 1.22625 -0.89001 -2.98195 -3.14011 0.00882 3.10606 -3.13944 0.00433 -0.00121 3.13829 3.13884 -0.00484 3.13393 -0.00545 -0.00520 3.13861 -1.06103 3.10929 1.08769 2.91986 0.80700 -1.21461 0.96106 -1.15179 3.10979 1.01228 3.13738 -1.06825 -3.10813 -0.98303 1.09452 -1.00572 1.11939 -3.08625 -0.58869 -2.70396 1.49499 -2.82881 1.33910 -0.74514 1.35734 -0.75793 -2.84217 0.98595 -1.11282 3.12448 2.91520 0.81643 -1.22946 -1.19364 2.99077 0.94489 -2.91264 -0.71152 1.35526 1.35502 -2.72705 -0.66026 -0.83287 1.36825 -2.84815 1.04956 -3.13088 -1.05387 -3.10908 -1.00634 1.07067 -0.87166 1.23108 -2.97510 3.11776 -0.90293 1.11635 0.97914 -3.04156 -1.02228 -1.09001 1.17248 -3.09142 -3.09195 1.06436 -0.98309 -0.98206 -3.10894 1.12680 1.10303 -1.02385 -3.07130 -0.86922 -2.94932 1.22225 -3.12361 1.07948 -1.03214 1.13155 -0.94855 -3.06017 0.90125 -1.23286 3.01914 -3.11518 1.03391 -0.99729 -1.10209 3.04699 1.01579 0.82482 -2.37094 2.89260 -0.30316 -1.30230 1.78513 2.87227 0.76057 -1.26945 0.79745 -1.31425 2.93892 -1.27715 2.89433 0.86432 -0.98989 1.12074 -3.07645 1.10813 -3.06443 -0.97844 -3.08844 -0.97781 1.10818 -0.94630 1.19647 -3.07379 1.14958 -2.99083 -0.97790 -3.09327 -0.95050 1.06243 2.59044 0.48927 -1.55921 0.36680 -1.73437 2.50033 -1.67980 2.50221 0.45373 0.13315 2.21543 -1.98382 2.25076 -1.95015 0.13379 -1.94324 0.13904 2.22298 0.92671 -1.17982 3.07885 3.05810 0.95156 -1.07295 -1.17791 2.99874 0.97422 -0.87598 1.21592 -3.03506 2.31875 -1.87253 0.15968 -0.07003 3.12093 3.01568 -0.07655 -0.92292 -3.05148 1.18589 1.18752 -0.94103 -2.98685 -3.07115 1.08348 -0.96234 -2.65726 0.52871 -0.50746 2.67851 1.49779 -1.59943 3.13579 -0.04676 -0.05351 3.04712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000013 0.003056 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328947e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 13 53 3 24 25 25 54 55 25 56 57 7 8 14 26 11 13 19 9 15 27 10 12 28 17 20 21 12 29 30 31 32 16 33 16 34 35 18 36 37 38 39 18 23 40 41 42 43 44 22 45 46 47 48 49 24 50 51 24 52 1.4688 0.991 1.4203 1.3295 1.3469 1.3838 1.0166 1.0144 1.3774 1.0141 1.0251 1.559 1.5429 1.5528 1.1159 1.5448 1.5612 1.5515 1.5653 1.5459 1.1116 1.5851 1.5572 1.1157 1.5406 1.5624 1.5616 1.5528 1.1106 1.1076 1.107 1.1056 1.5673 1.1056 1.5665 1.104 1.1069 1.5462 1.1076 1.1102 1.108 1.1037 1.5177 1.3732 1.1126 1.1064 1.1065 1.1063 1.1024 1.5439 1.1094 1.1066 1.1048 1.1051 1.1045 1.5169 1.1041 1.1097 1.4579 1.0984 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 3 2 25 25 54 25 25 56 7 7 7 8 8 14 6 6 6 11 11 13 6 6 6 9 9 15 8 8 8 10 10 12 9 9 9 17 17 20 7 7 7 12 12 29 9 9 9 11 11 31 1 1 1 7 7 16 6 6 6 16 16 34 8 8 8 18 18 36 13 13 13 14 14 38 10 10 18 15 15 15 17 17 40 7 7 7 42 42 43 10 10 10 22 22 45 10 10 10 47 47 48 20 20 20 24 24 50 17 17 24 2 2 22 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 53 24 25 54 55 55 56 57 57 8 14 26 14 26 26 11 13 19 13 19 19 9 15 27 15 27 27 10 12 28 12 28 28 17 20 21 20 21 21 12 29 30 29 30 30 11 31 32 31 32 32 7 16 33 16 33 33 16 34 35 34 35 35 18 36 37 36 37 37 14 38 39 38 39 39 18 23 23 17 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 24 52 52 22 23 23 4 5 5 108.3971 115.1269 109.9922 116.7495 122.955 120.2955 124.546 112.9906 122.4633 113.6413 104.248 105.6537 119.6333 106.0461 106.6631 108.0975 99.5928 113.5455 115.5788 110.6018 109.1078 108.7323 111.5125 108.9639 110.2355 109.4311 107.9353 113.5148 112.1322 105.2677 113.035 105.324 106.7617 109.0476 108.3942 111.7441 109.5326 108.421 109.6789 111.0429 108.9021 110.8124 109.1832 109.9704 106.8178 113.2971 109.9366 109.5272 109.0444 108.5475 106.2358 115.8991 113.8211 102.894 104.5168 109.0296 110.7202 103.8859 112.2083 110.5927 112.0096 111.1985 107.02 111.2704 110.1369 109.0454 109.6911 109.453 107.1486 106.1304 109.6894 110.8591 111.3379 112.336 106.5296 117.2077 122.2642 120.456 112.5113 107.8906 110.5944 109.3464 109.889 106.3967 112.3638 109.8529 112.0873 108.177 106.9826 107.1514 114.588 108.2172 109.577 108.3403 108.872 106.9714 111.97 111.231 110.3144 107.9877 107.4049 107.754 111.0785 111.3251 110.6052 109.2235 108.7182 105.7178 124.1525 119.7421 116.0497 125.0005 117.4477 117.5048 117.435 123.3143 119.2506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 53 24 3 3 2 2 54 54 55 55 56 56 57 57 8 8 8 14 14 14 26 26 26 7 7 7 14 14 14 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 6 6 6 15 15 15 27 27 27 6 6 6 9 9 9 27 27 27 8 8 8 12 12 12 28 28 28 8 8 8 10 10 10 28 28 28 9 9 20 20 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 20 20 20 7 7 7 29 29 29 30 30 30 1 1 1 7 7 7 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 10 10 10 23 23 23 10 10 18 18 10 10 10 45 45 45 46 46 46 20 20 50 50 51 51 17 17 52 1 1 1 2 2 2 3 3 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 13 13 13 3 24 24 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 7 16 33 25 22 23 4 5 3 5 3 5 3 4 3 4 11 13 19 11 13 19 11 13 19 9 15 27 9 15 27 9 15 27 16 34 35 16 34 35 16 34 35 12 29 30 12 29 30 12 29 30 1 16 33 1 16 33 1 16 33 42 43 44 42 43 44 42 43 44 10 12 28 10 12 28 10 12 28 18 36 37 18 36 37 18 36 37 17 20 21 17 20 21 17 20 21 11 31 32 11 31 32 11 31 32 18 23 18 23 18 23 22 45 46 22 45 46 22 45 46 47 48 49 47 48 49 47 48 49 9 31 32 9 31 32 9 31 32 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39 13 38 39 17 40 41 17 40 41 17 40 41 15 40 41 15 40 41 24 52 24 52 24 50 51 24 50 51 24 50 51 2 23 2 23 2 23 2 22 2 70.3199 -50.9432 -170.7992 -179.83 0.5061 177.9414 -179.8638 0.2641 -0.0706 179.8069 179.8936 -0.229 179.5994 -0.2705 -0.2938 179.8363 -60.8071 178.1355 62.3002 167.2774 46.22 -69.6153 55.0431 -66.0143 178.1504 58.0284 179.7801 -61.1786 -178.0465 -56.2948 62.7465 -57.5906 64.161 -176.7976 -33.7095 -154.9013 85.6835 -162.0578 76.7503 -42.6649 77.7962 -43.3957 -162.8109 56.4761 -63.7805 179.0048 167.0122 46.7556 -70.4592 -68.4017 171.3417 54.127 -166.882 -40.7599 77.6585 77.6397 -156.2383 -37.8199 -47.7177 78.4043 -163.1773 60.141 -179.3819 -60.377 -178.1368 -57.6597 61.3452 -49.9394 70.5377 -170.4575 178.6355 -51.7481 63.9569 56.1087 -174.2749 -58.5699 -62.4502 67.1662 -177.1288 -177.1389 60.9998 -56.3109 -56.2615 -178.1228 64.5664 63.2094 -58.6519 -175.9627 -49.8234 -169.0042 70.0186 -178.9824 61.8368 -59.1404 64.8216 -54.3592 -175.3363 51.6204 -70.6628 172.9647 -178.515 59.2018 -57.1707 -63.1755 174.5413 58.1688 47.2742 -135.8024 165.7442 -17.3324 -74.6016 102.3218 164.5432 43.5528 -72.755 45.6683 -75.3221 168.37 -73.2108 165.7988 49.4909 -56.7589 64.1696 -176.3154 63.4509 -175.6206 -56.1056 -176.9866 -56.0581 63.4569 -54.1873 68.591 -176.0807 65.9024 -171.3193 -55.991 -177.2022 -54.4239 60.9044 148.4333 28.0492 -89.3203 21.0225 -99.3615 143.269 -96.2386 143.3773 26.0078 7.613 126.9221 -113.6894 128.9379 -111.7531 7.6354 -111.3658 7.9432 127.3317 53.088 -67.6166 176.3956 175.2079 54.5033 -61.4846 -67.5003 171.7951 55.8073 -50.1903 69.6744 -173.8908 132.8277 -107.3077 9.1272 -4.0212 178.804 172.8045 -4.3703 -52.9033 -174.8595 67.917 68.0193 -53.9368 -171.1603 -175.9852 62.0587 -55.1648 -152.2186 30.3474 -29.0468 153.5192 85.8553 -91.5787 179.6476 -2.7208 -3.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2401999999998 AuxInfo=1/0/N:21,19,18,15,14,16,22,12,20,11,23,17,24,8,6,9,13,25,10,7,4,5,2,3,1/E:(21,22)/CRV:11.3,12.3,13.3,18.3,23.2,24.2/rA:57ON2N2NNCCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s8;s9;s7;s9s11;s1s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s17;s2s22s23;s3s4s5;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s1;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6387431 0.0845905 0.0806152 -9.98927 -9.93038 -9.90328 -9.90061 -9.89125 -9.88983 -9.88655 -9.88359 -9.88313 -9.88144 -9.88013 -9.87911 -9.87793 -9.87714 -9.87658 -9.87484 -9.87427 -9.87038 -9.86859 -9.85950 -0.93646 -0.91865 -0.86035 -0.79062 -0.78478 -0.76545 -0.73758 -0.71075 -0.70650 -0.68411 -0.65654 -0.64659 -0.63655 -0.61056 -0.60666 -0.58748 -0.55884 -0.55202 -0.53909 -0.52224 -0.51701 -0.50345 -0.49510 -0.48309 -0.47894 -0.46498 -0.44141 -0.43037 -0.42687 -0.42326 -0.41808 -0.40439 -0.40097 -0.39040 -0.38719 -0.37881 -0.37617 -0.36728 -0.36494 -0.35924 -0.35199 -0.34725 -0.34334 -0.34025 -0.33665 -0.33016 -0.32611 -0.32086 -0.31070 -0.30146 -0.29548 -0.29409 -0.29118 -0.28816 -0.28290 -0.27903 -0.27456 -0.26695 -0.25949 -0.25784 -0.25519 -0.24258 -0.23047 -0.22665 -0.22012 -0.21280 -0.19790 -0.15455 -0.15119 -0.03952 0.04021 0.04424 0.05071 0.06390 0.08040 0.08547 0.08710 0.09246 0.09499 0.10246 0.10483 0.10899 0.11480 0.11803 0.12602 0.12804 0.13226 0.13490 0.13869 0.14491 0.14723 0.15035 0.15208 0.15479 0.15683 0.16072 0.16218 0.17213 0.17421 0.17920 0.18391 0.18610 0.18875 0.19556 0.20022 0.20107 0.20470 0.21030 0.21396 0.21799 0.22117 0.22673 0.22818 0.23067 0.23427 0.23994 0.24509 0.25000 0.25136 0.26460 0.27032 0.27262 0.27760 0.27988 0.29070 0.29150 0.29478 0.29856 0.30126 0.30621 0.30914 0.31564 0.32328 0.32599 0.32940 0.33664 0.33956 0.35076 0.35384 0.36415 0.36940 0.37434 0.37818 0.38353 0.38688 0.39530 0.39929 0.40017 0.40682 0.41445 0.42351 0.42576 0.43783 0.44192 0.44519 0.45223 0.45508 0.46011 0.46734 0.47021 0.47817 0.48203 0.48540 0.49067 0.49508 0.50009 0.50282 0.51334 0.52262 0.52446 0.53432 0.54070 0.54533 0.55462 0.55832 0.56041 0.57425 0.58563 0.58879 0.59352 0.59692 0.61194 0.62218 0.63023 0.63765 0.64433 0.65791 0.66768 0.66898 0.67680 0.68768 0.70047 0.73444 0.74319 0.74777 0.75183 0.77647 0.77876 0.79907 0.81072 0.81334 0.84168 0.86255 0.86875 0.88042 0.88846 0.90711 0.91230 0.91973 0.93341 0.94626 0.95381 0.96668 0.97691 0.99165 0.99476 0.99936 1.01301 1.02033 1.02548 1.03976 1.05102 1.05235 1.06501 1.07124 1.08244 1.09096 1.09889 1.10095 1.12246 1.12834 1.13933 1.15205 1.15948 1.17078 1.18082 1.18631 1.18945 1.20071 1.21198 1.23042 1.24229 1.25668 1.26276 1.26822 1.28635 1.29471 1.30931 1.34790 1.35505 1.36266 1.38063 1.39896 1.41403 1.43262 1.44061 1.48598 1.50255 1.51404 1.55552 1.56759 1.66181 1.67203 1.82975 22.39214 22.41896 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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 1 3.6463 0.9084 0.2536 3.7663 -112.1662 -148.9521 -151.1898 -16.6469 -19.1973 -3.7179 25.2698 -11.5160 -13.7538 -16.6469 -19.1973 -3.7179 621.3051 5.8533 -14.1624 78.2784 14.7247 -43.8165 8.8413 4.9244 -2.0706 13.2467 -10099.4765 -1633.5001 -901.9535 -843.3389 -1366.2908 -79.1738 -3.0533 69.8520 14.5764 -2595.2516 -2583.9840 -433.7900 -150.4839 -59.5708 10.6947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:21,19,18,15,14,16,22,12,20,11,23,17,24,8,6,9,13,25,10,7,4,5,2,3,1/E:(21,22)/CRV:11.3,12.3,13.3,18.3,23.2,24.2/rA:57ON2N2NNCCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s8;s9;s7;s9s11;s1s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s17;s2s22s23;s3s4s5;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s1;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6576882 0.0807120 0.0769585 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= 285 286 290 292 292 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= 23005 NPrTT= 115102 LenC2= 18860 LenP2D= 58409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.51D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 287 288 289 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1073.50936551535 -1073.65445397381 -0.145088458461 -1074.01213188137 -0.357677907560 -1073.98145297295 0.030678908423 -1074.06659828268 -0.085145309730 -1074.06963841333 -0.003040130659 -1074.06993275171 -0.000294338374 -1074.07003813257 -0.000105380859 -1074.07004111483 -0.000002982265 -1074.07056975217 -0.000528637337 -1074.07057999310 -0.000010240934 -1074.07057934878 0.000000644320 -1074.07058013773 -0.000000788948 -1074.07058016606 -0.000000028322 -1074.07058017039 -0.000000004334 -1074.07058017072 -0.000000000336 -1074.07058017085 -0.000000000124 -1074.07058017080 0.000000000045 -1074.07058017 18 1.069968718527e+03 -7.124496379565e+03 2.668872309011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. 1.43456066e+00 3.57382661e-01 9.97566271e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 7 7 7 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 -0.017922966 -0.028526292 -0.012071097 0.017172011 0.023239175 -0.013738141 0.013060224 -0.033195535 0.007260225 -0.001545264 -0.021210072 0.005632019 0.021279361 0.018242904 -0.010893225 0.005779000 0.002414627 0.010963146 0.009740300 -0.007434487 -0.003172446 0.003507252 -0.001479187 -0.009916832 -0.004700462 0.001342905 0.005358251 0.000232742 -0.006802786 -0.005058174 0.001002376 -0.000176473 0.001125537 0.002307731 0.002520477 0.000928814 0.007143029 0.011356419 0.005656535 -0.000713475 0.010494895 -0.000155912 -0.005218254 -0.000541922 0.003706732 -0.001605361 0.009860259 -0.008817839 -0.024105122 0.003506632 0.002460118 0.004679090 -0.000243728 -0.001960484 -0.001420715 0.002103692 -0.004900844 -0.010691162 0.007134489 0.006150208 -0.001396158 0.000268096 0.003779764 -0.021825672 -0.005817467 -0.001569073 0.037063709 -0.022154528 -0.004211368 -0.033563620 -0.001329559 0.010956859 0.020399593 0.027906451 -0.013098026 0.002303049 -0.005277037 -0.006147684 -0.002349974 0.000154596 0.009137695 0.003157053 0.002430601 -0.007343339 -0.000200123 0.001200753 -0.008388043 -0.002970859 -0.006351297 0.002053308 -0.000341769 -0.000611278 0.008229840 0.005883082 -0.004023645 -0.001001915 0.001196728 -0.006290417 -0.003310762 0.001813762 0.006201644 -0.001685597 0.001234629 0.003381144 0.006582955 -0.006032025 0.005095818 0.000432457 0.001522678 -0.001316481 -0.007353539 -0.006604230 -0.002307654 0.004095694 -0.004293109 0.001948004 -0.004168410 -0.004225935 0.001219650 0.008446388 0.006500071 0.003940225 -0.000697649 -0.004760262 0.007117235 0.001749688 -0.001923268 -0.006392452 -0.000516399 0.005161735 0.000803507 0.002213210 -0.001431683 0.000885318 -0.006689534 -0.004579078 -0.004814288 0.003127596 -0.005205647 0.004616643 0.002319926 -0.002040676 -0.006502982 0.000522387 0.005377762 0.001719539 0.000918500 0.011131836 0.005102456 -0.000269443 0.001562080 -0.001832310 0.008049785 0.001884992 0.007516380 -0.002283290 -0.008006207 0.003561158 0.013186118 -0.004049731 -0.000447946 0.001427030 -0.000486099 0.001549624 -0.000305096 0.002192920 0.000270242 -0.000743904 -0.010079890 -0.004025736 0.003997281 0.037063709 0.009081823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1074.10032373175 -1074.10035162591 -0.000027894157 -1074.10035222561 -0.000000599703 -1074.10111024901 -0.000758023405 -1074.10109890650 0.000011342517 -1074.10111623167 -0.000017325169 -1074.10111911391 -0.000002882241 -1074.10111956895 -0.000000455045 -1074.10111957497 -0.000000006020 -1074.10111957627 -0.000000001301 -1074.10111957639 -0.000000000116 -1074.10111957634 0.000000000055 -1074.10111958 12 1.068593431351e+03 -7.060124867803e+03 2.637462494554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 -18.748325 -14.013825 -14.004447 -13.989835 -13.970885 -9.995725 -9.936186 -9.909466 -9.905198 -9.897705 -9.892379 -9.891189 -9.890241 -9.890017 -9.889890 -9.887405 -9.886283 -9.883495 -9.880745 -9.880523 -9.880434 -9.878617 -9.877597 -9.875170 -9.875060 -0.916219 -0.906487 -0.844743 -0.798161 -0.779531 -0.760358 -0.731328 -0.705937 -0.700494 -0.678943 -0.654199 -0.642594 -0.632044 -0.607674 -0.602903 -0.587952 -0.554677 -0.552796 -0.537715 -0.521914 -0.513937 -0.502020 -0.497313 -0.487843 -0.474555 -0.462192 -0.435344 -0.426527 -0.425375 -0.420113 -0.413121 -0.400463 -0.399028 -0.386878 -0.385144 -0.375697 -0.373299 -0.363037 -0.358622 -0.356253 -0.349142 -0.345920 -0.341715 -0.338994 -0.334471 -0.327871 -0.324982 -0.320966 -0.308817 -0.301943 -0.298237 -0.293703 -0.291330 -0.287061 -0.282941 -0.279184 -0.273606 -0.266344 -0.261253 -0.259355 -0.258630 -0.253075 -0.238952 -0.229796 -0.222828 -0.214308 -0.201489 -0.160449 -0.148001 -0.046036 0.032866 0.044821 0.047637 0.055396 0.075573 0.080629 0.084583 0.085944 0.089648 0.100515 0.104615 0.107856 0.110749 0.113735 0.122028 0.123938 0.129356 0.130619 0.134666 0.138847 0.141123 0.145165 0.148049 0.151034 0.152838 0.156488 0.158037 0.165018 0.168322 0.173568 0.178772 0.179841 0.182292 0.185387 0.189363 0.194099 0.198453 0.199982 0.206118 0.209072 0.212111 0.218769 0.220032 0.226732 0.227669 0.234424 0.236939 0.242819 0.243310 0.256325 0.258038 0.263845 0.267939 0.270358 0.283657 0.287198 0.287766 0.289213 0.297248 0.303420 0.306308 0.310359 0.315267 0.320901 0.324226 0.327204 0.334850 0.339743 0.345852 0.358001 0.362808 0.368401 0.369631 0.377756 0.380499 0.387474 0.389066 0.394262 0.399394 0.405347 0.410862 0.417632 0.423724 0.429105 0.437768 0.441836 0.446732 0.450566 0.452523 0.458084 0.465712 0.472832 0.473102 0.475802 0.484111 0.488021 0.495380 0.501278 0.504216 0.514177 0.523607 0.527979 0.532169 0.535181 0.544718 0.556196 0.563769 0.579727 0.586444 0.587336 0.595178 0.605099 0.608727 0.618637 0.627789 0.633952 0.651452 0.655736 0.661106 0.674784 0.688642 0.693318 0.722787 0.732830 0.737020 0.749369 0.758909 0.762684 0.784100 0.805155 0.808780 0.830264 0.849942 0.867347 0.875992 0.890727 0.896451 0.907301 0.912201 0.925240 0.939902 0.944776 0.958952 0.968926 0.976186 0.982457 0.986813 0.994449 1.014409 1.020018 1.031552 1.040774 1.046497 1.057444 1.061049 1.080368 1.090376 1.096498 1.104235 1.112691 1.113530 1.128047 1.134520 1.153747 1.158818 1.162392 1.172807 1.176783 1.190137 1.200198 1.222367 1.227771 1.240976 1.247745 1.253185 1.273928 1.292591 1.298697 1.331896 1.343528 1.351783 1.381712 1.383607 1.414090 1.427962 1.445747 1.470920 1.487117 1.496814 1.543186 1.567000 1.651244 1.658586 1.802504 22.379015 22.409220 22.500150 22.583039 22.608748 22.615033 22.620819 22.634428 22.641705 22.662608 22.671591 22.686870 22.704679 22.713211 22.718166 22.727415 22.754658 22.767476 22.793650 22.814822 31.433712 31.481912 31.545211 31.597921 41.563083 29.117864 22.046691 22.046566 22.046282 22.047265 15.960536 15.959349 15.954607 15.958558 15.957879 15.954930 15.958015 15.957236 15.956299 15.957423 15.957432 15.956288 15.956968 15.957180 15.956482 15.955914 15.956897 15.953134 15.955855 15.955746 2.518363 1.896414 1.983176 2.016356 1.311949 1.423596 1.702274 1.347117 1.536115 1.471448 1.491311 1.492960 1.510351 1.371154 1.478828 1.539888 1.452462 1.611589 1.357600 1.424580 1.461328 1.454194 1.389126 1.423688 1.113584 1.505676 1.190218 1.195967 1.420208 1.081746 1.375705 1.071428 1.091732 1.049340 1.479508 1.053121 1.215813 1.226414 1.335490 1.100737 1.291861 1.190973 1.255090 1.087411 1.118369 1.159579 1.258716 1.206431 1.296585 1.267065 1.324598 1.365561 1.268556 1.365146 1.423571 1.344230 1.410549 1.339011 1.601432 1.384206 1.292258 1.600862 1.581770 1.488977 1.682810 1.401725 2.113757 1.906071 1.655596 1.704420 1.870536 1.359740 1.309772 1.727354 1.211107 1.151351 1.460695 1.273597 1.108095 1.167040 1.195688 1.306048 1.107131 1.143058 1.154429 1.195877 1.229229 1.026821 1.196916 1.291611 1.228813 1.089004 1.327523 1.270831 1.133594 1.472715 1.264258 1.316155 1.504026 1.199761 1.357984 1.987485 1.432633 1.526390 1.344301 1.453694 1.404352 1.462798 1.504776 1.253618 1.433001 1.349057 1.432908 1.263929 1.340079 1.338935 1.475925 1.413118 1.413586 1.589470 1.427217 1.534788 1.467991 1.464146 1.592726 1.600654 1.572716 1.582860 1.388046 1.310045 1.133982 1.265193 1.716802 1.562829 1.370333 1.713808 1.533914 1.869417 1.558983 2.079413 1.684196 2.038117 1.785740 1.662266 1.982843 1.998043 2.176422 1.999735 2.021760 2.242806 2.445973 2.089211 2.179077 2.197195 2.248943 1.854669 2.527264 2.636824 2.126549 2.126452 2.239103 2.057729 2.232578 1.963627 2.000103 2.056268 2.520855 2.741770 2.314058 2.457360 2.129903 2.387844 2.481611 2.053373 2.071036 1.839397 2.083327 2.084675 2.154085 2.134168 1.939740 2.145580 2.121023 2.181772 2.435639 2.045696 2.103362 2.161252 2.117818 2.101500 2.269361 2.034109 2.210065 2.195306 2.153921 2.129631 2.296800 2.229706 2.419159 2.489789 2.459483 2.295471 2.492783 2.365273 2.847113 2.938818 2.827284 3.025192 2.800158 2.718120 2.912571 2.860842 3.078528 3.068817 2.890161 2.981598 2.860904 2.783291 3.012699 2.994613 2.983199 2.971600 2.899544 2.693254 2.938901 2.919109 2.874420 2.925101 2.803699 2.753697 2.764447 2.771545 2.830777 2.768178 2.621176 2.667539 2.708850 2.702195 2.787215 2.849320 2.745933 2.797525 2.793421 2.695509 2.765585 2.763745 3.188379 2.751560 2.882045 2.889472 2.965308 2.944798 3.118633 3.123010 3.069864 3.779375 3.190344 3.212859 3.000202 3.243012 3.946460 3.293950 3.433862 4.925922 57.401355 57.418659 57.418100 57.418139 57.406983 57.411539 57.407145 57.405229 57.404898 57.396033 57.400247 57.400736 57.379365 57.375502 57.388365 57.388258 57.399258 57.393997 57.394641 57.407582 80.073449 80.073543 80.083496 80.053034 105.845017 1.068593431351D+03 PT9257S 2017-07-20T23:39:03.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13225 0.85951 0.94162 0.89431 1.13748 1.21187 1.12778 0.34866 0.44144 0.32430 1.15979 0.83017 0.89096 0.78268 0.97855 1.00868 0.91883 0.08515 0.16342 0.30953 1.15967 0.83037 0.88333 0.71769 0.93852 1.00563 1.00540 0.04289 0.19761 0.32441 1.15901 0.83145 0.81637 0.71748 0.98121 0.99057 1.20011 0.19622 0.23518 0.51513 1.15902 0.83144 0.82073 0.70763 0.99981 0.99156 1.18031 0.21600 0.23038 0.50866 1.17428 0.81390 0.71692 0.61085 0.88207 0.86302 0.89507 0.03389 0.04334 0.13999 1.17432 0.81387 0.72140 0.48771 0.87253 0.87574 0.84724 -0.08160 -0.03138 -0.13607 1.17427 0.81391 0.71856 0.59208 0.87200 0.86637 0.89962 0.04219 0.03373 0.11369 1.17435 0.81392 0.71805 0.61954 0.85474 0.85783 0.89445 0.00114 0.04394 0.13117 1.17434 0.81373 0.71515 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0.09590 0.16742 0.22740 1.17434 0.81390 0.74452 0.60510 0.92191 0.91767 0.80045 0.18648 0.22846 0.25956 1.17439 0.81396 0.76981 0.37716 0.88255 0.90769 0.77890 0.02439 -0.00456 0.16146 1.17441 0.81458 0.79312 0.13031 0.90853 0.82368 0.81491 0.08108 0.07695 0.16198 0.52105 0.24057 0.52499 0.23752 0.51966 0.27113 0.51925 0.27683 0.51879 0.25436 0.52302 0.25047 0.52162 0.25012 0.52434 0.21472 0.52135 0.25865 0.52117 0.24469 0.52179 0.25379 0.51876 0.25889 0.51893 0.26039 0.51927 0.25428 0.51766 0.26237 0.51916 0.25263 0.51805 0.25516 0.51342 0.24762 0.51706 0.23547 0.51855 0.26799 0.52125 0.26767 0.51787 0.26339 0.51657 0.25743 0.51501 0.24597 0.50946 0.21967 0.51630 0.25462 0.51938 0.22750 0.49859 0.16718 0.49031 0.18400 0.49582 0.19766 0.50145 0.21603 0.47926 0.16260 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 O N N N N C C C C C C C C C C C C C C C C 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0.36963 0.37776 0.38050 0.38747 0.38907 0.39426 0.39939 0.40535 0.41086 0.41763 0.42372 0.42910 0.43777 0.44184 0.44673 0.45057 0.45252 0.45808 0.46571 0.47283 0.47310 0.47580 0.48411 0.48802 0.49538 0.50128 0.50422 0.51418 0.52361 0.52798 0.53217 0.53518 0.54472 0.55620 0.56377 0.57973 0.58644 0.58734 0.59518 0.60510 0.60873 0.61864 0.62779 0.63395 0.65145 0.65574 0.66111 0.67478 0.68864 0.69332 0.72279 0.73283 0.73702 0.74937 0.75891 0.76268 0.78410 0.80515 0.80878 0.83026 0.84994 0.86735 0.87599 0.89073 0.89645 0.90730 0.91220 0.92524 0.93990 0.94478 0.95895 0.96893 0.97619 0.98246 0.98681 0.99445 1.01441 1.02002 1.03155 1.04077 1.04650 1.05744 1.06105 1.08037 1.09038 1.09650 1.10423 1.11269 1.11353 1.12805 1.13452 1.15375 1.15882 1.16239 1.17281 1.17678 1.19014 1.20020 1.22237 1.22777 1.24098 1.24775 1.25318 1.27393 1.29259 1.29870 1.33190 1.34353 1.35178 1.38171 1.38361 1.41409 1.42796 1.44575 1.47092 1.48712 1.49681 1.54319 1.56700 1.65124 1.65859 1.80250 22.37901 22.40922 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13236 0.85941 0.94788 0.90830 1.11673 1.19979 1.11880 0.36021 0.45578 0.33468 1.15986 0.83014 0.88933 0.81697 0.93506 1.03435 0.90308 0.06737 0.22519 0.32639 1.15983 0.83026 0.88941 0.77124 0.87242 1.02035 0.99625 0.02544 0.26310 0.34105 1.15903 0.83143 0.81849 0.71575 0.97499 0.98888 1.19946 0.18373 0.24136 0.52028 1.15903 0.83145 0.81937 0.71200 1.00859 0.97611 1.18051 0.21937 0.21876 0.50909 1.17434 0.81392 0.71602 0.62525 0.87200 0.85272 0.88907 0.03318 0.03815 0.12609 1.17437 0.81389 0.72068 0.50408 0.86065 0.86865 0.84592 -0.08267 -0.02901 -0.10896 1.17431 0.81393 0.71716 0.60851 0.86507 0.86216 0.89311 0.03865 0.03334 0.12324 1.17437 0.81394 0.71728 0.62756 0.85118 0.85563 0.88919 -0.00202 0.03828 0.12676 1.17437 0.81375 0.71385 0.63536 0.86207 0.86032 0.84668 0.00782 -0.06587 -0.09039 1.17430 0.81411 0.71970 0.66645 0.86507 0.89273 0.89936 0.11521 0.16865 0.21422 1.17426 0.81410 0.71711 0.66916 0.87400 0.88540 0.90404 0.12026 0.17670 0.19857 1.17450 0.81391 0.73714 0.60094 0.78143 0.82114 0.92072 0.06616 0.09042 0.22797 1.17429 0.81418 0.71963 0.65169 0.84691 0.89464 0.91549 0.08916 0.16981 0.27054 1.17429 0.81414 0.72094 0.65339 0.87105 0.89043 0.89673 0.08662 0.16950 0.19954 1.17432 0.81417 0.72163 0.62821 0.88189 0.85068 0.91691 0.15435 0.10412 0.22770 1.17444 0.81386 0.75078 0.40042 0.91472 0.88070 0.75563 -0.13494 -0.23431 0.15646 1.17424 0.81412 0.71859 0.69713 0.88563 0.88988 0.90389 0.16781 0.16686 0.22345 1.17422 0.81425 0.71880 0.73796 0.91634 0.91891 0.87942 0.28434 0.25189 0.17340 1.17429 0.81413 0.71905 0.66959 0.86079 0.88709 0.90965 0.06319 0.17521 0.22789 1.17424 0.81419 0.72127 0.73444 0.92378 0.91977 0.86184 0.26054 0.25059 0.16112 1.17421 0.81414 0.71942 0.66334 0.88147 0.89229 0.91621 0.10943 0.16825 0.22118 1.17437 0.81390 0.74486 0.61333 0.91771 0.91339 0.79363 0.17676 0.21587 0.26376 1.17442 0.81400 0.76883 0.36058 0.87504 0.90538 0.77545 -0.01128 -0.01334 0.17283 1.17448 0.81457 0.79476 0.13870 0.89059 0.82630 0.79954 0.05538 0.07497 0.16771 0.51565 0.26807 0.51786 0.25741 0.51394 0.28887 0.51367 0.29008 0.51386 0.26530 0.51741 0.26717 0.51746 0.25854 0.52003 0.23642 0.51672 0.26808 0.51591 0.25940 0.51675 0.26639 0.51358 0.27425 0.51352 0.27939 0.51517 0.26087 0.51117 0.27786 0.51470 0.26172 0.51314 0.26345 0.50984 0.26015 0.51373 0.24659 0.51374 0.27580 0.51640 0.27822 0.51346 0.27163 0.51278 0.26611 0.51182 0.25254 0.50731 0.23702 0.50980 0.26812 0.51415 0.24703 0.49056 0.18063 0.48667 0.18061 0.49449 0.19771 0.49486 0.20652 0.47036 0.16815 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 O N N N N 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 -0.433936 -0.187726 -0.169367 -0.633402 -0.634289 -0.140740 0.432381 -0.129483 -0.092176 0.242048 -0.529798 -0.533612 -0.234334 -0.546332 -0.476648 -0.473977 0.522226 -0.641603 -0.869523 -0.500869 -0.821799 -0.559934 -0.627563 0.178069 0.262999 0.216282 0.224729 0.197190 0.196251 0.220844 0.215414 0.224000 0.243555 0.215203 0.224690 0.216853 0.212169 0.207093 0.223956 0.210965 0.223580 0.223405 0.230006 0.239680 0.210467 0.205371 0.214916 0.221111 0.235638 0.255673 0.222075 0.238825 0.328813 0.332719 0.307805 0.298627 0.361486 0.00000 1.53709806e+00 6.13675798e-01 1.58254913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9069 1.5598 0.4022 4.2260 -110.1671 -149.5942 -152.4732 -11.3347 -18.7554 -4.6487 27.2445 -12.1827 -15.0617 -11.3347 -18.7554 -4.6487 681.7425 15.1174 -12.3660 71.2146 58.8289 -33.0486 3.3651 6.7379 -1.8912 5.8071 -10224.2428 -1634.2180 -875.8325 -601.4928 -1356.8772 -63.8015 34.0906 85.0863 56.0761 -2731.2838 -2749.8449 -422.8655 -199.7719 -55.2239 5.0425 0 -1074.1011196 7.877E-9 2.854E-5 20.2555835,-9.0575642,-11.1980193,-8.4270871,-13.9441578,-3.4562255 C01 [X(C20H32N4O1)] 1.5370981 0.6136758 0.1582549 @ 0.000034268 0.000038964 -0.000038135 0.000070599 0.000050395 0.000008035 0.000129908 0.000049703 -0.000044389 0.000091358 -0.000007123 0.000000376 0.000022178 -0.000014082 -0.000009684 -0.000009316 0.000009036 0.000035479 0.000050396 0.000018216 -0.000019766 0.000010636 -0.000002559 -0.000033059 0.000008349 -0.000005150 0.000029831 0.000019368 -0.000029823 -0.000047179 -0.000008452 -0.000011947 -0.000000173 -0.000023365 -0.000015458 -0.000007983 -0.000047116 -0.000054873 -0.000000873 -0.000008838 -0.000019840 -0.000041125 -0.000004529 0.000018819 0.000013087 0.000013917 0.000076231 0.000022616 -0.000018380 0.000070007 -0.000011724 0.000023922 0.000016057 -0.000003977 -0.000027586 0.000008139 0.000023393 0.000011620 -0.000007924 -0.000008797 0.000009797 -0.000002780 0.000070666 -0.000019587 -0.000012093 -0.000029579 -0.000021436 -0.000041188 -0.000000205 -0.000084887 -0.000049122 0.000050321 -0.000167116 -0.000056259 0.000035473 -0.000007958 -0.000004195 -0.000008942 -0.000001357 0.000003264 0.000003960 -0.000005179 0.000010646 0.000000444 0.000003213 0.000010996 0.000005766 0.000002437 0.000018079 -0.000007787 -0.000009112 0.000010888 -0.000016220 -0.000012644 0.000011489 0.000003470 0.000000905 -0.000001693 -0.000006256 -0.000005644 -0.000011347 0.000016228 0.000001058 -0.000017967 0.000011232 0.000012708 -0.000013615 -0.000002320 -0.000002213 -0.000003725 0.000004189 0.000003569 -0.000011271 0.000000316 0.000016317 -0.000015554 0.000009896 -0.000006746 -0.000014535 0.000002722 -0.000001499 -0.000021689 0.000009199 0.000008625 -0.000005778 -0.000006549 0.000005012 0.000003517 0.000002084 -0.000000662 -0.000005155 0.000006254 -0.000004035 0.000011189 0.000011021 0.000019779 0.000009893 -0.000004476 0.000005674 -0.000004630 -0.000013939 0.000005300 0.000006970 -0.000011976 -0.000014595 0.000002996 -0.000015549 0.000005177 0.000005837 0.000006404 -0.000001406 -0.000003509 -0.000002849 -0.000005172 0.000005794 -0.000005909 0.000000594 0.000002330 0.000029281 -0.000029969 0.000000415 -0.000000381 -0.000020532 0.000000097 -0.000018136 -0.000015456 -0.000004844 0.000020460 -0.000001896 -0.000000239 -0.000014268 312.2401999999998 AuxInfo=1/0/N:21,19,18,15,14,16,22,12,20,11,23,17,24,8,6,9,13,25,10,7,4,5,2,3,1/E:(21,22)/CRV:11.3,12.3,13.3,18.3,23.2,24.2/rA:57ON2N2NNCCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s8;s9;s7;s9s11;s1s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s17;s2s22s23;s3s4s5;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s1;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000146445 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2401999999998 0 1 AuxInfo=1/0/N:21,19,18,15,14,16,22,12,20,11,23,17,24,8,6,9,13,25,10,7,4,5,2,3,1/E:(21,22)/CRV:11.3,12.3,13.3,18.3,23.2,24.2/rA:57ON2N2NNCCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s8;s9;s7;s9s11;s1s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s17;s2s22s23;s3s4s5;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s1;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12236.inp" -scrdir="/scratch/" chk=000146445-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 000146445 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 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000709 0.000159 0.069838 0.022905 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.562175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.9678398027 314 728 314 94 94 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 C20H32N4O 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 0 312.2401999999998 AuxInfo=1/0/N:21,19,18,15,14,16,22,12,20,11,23,17,24,8,6,9,13,25,10,7,4,5,2,3,1/E:(21,22)/CRV:11.3,12.3,13.3,18.3,23.2,24.2/rA:57ON2N2NNCCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s8;s9;s7;s9s11;s1s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s17;s2s22s23;s3s4s5;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s1;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6576883 0.0807120 0.0769585 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= 23005 NPrTT= 115102 LenC2= 18860 LenP2D= 58409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.51D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 284 286 286 287 289 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1073.57381933141 -1073.69381107575 -0.119991744348 -1074.00859172465 -0.314780648899 -1073.88812650685 0.120465217803 -1074.09113494233 -0.203008435481 -1074.09890462375 -0.007769681419 -1074.10005291141 -0.001148287661 -1074.10040617976 -0.000353268346 -1074.10041681544 -0.000010635686 -1074.10078176719 -0.000364951751 -1074.10079013384 -0.000008366645 -1074.10078593116 0.000004202677 -1074.10079072512 -0.000004793961 -1074.10079094270 -0.000000217582 -1074.10079095149 -0.000000008784 -1074.10079095206 -0.000000000573 -1074.10079095212 -0.000000000062 -1074.10079095213 -0.000000000007 -1074.10079095 18 1.068595020558e+03 -7.060126741272e+03 2.637463089960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 939523208 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= 700000000 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= 2.07D-14 1.00D-09 XBig12= 1.07D+03 2.90D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 4.00D+02 4.03D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.14D+00 1.08D-01. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 4.61D-04 1.59D-03. 79 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.23D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 3.94D-12 9.31D-08. 1 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.16D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.39D-15 Solved reduced A of dimension 768 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.961 -12.489 219.431 -29.918 -2.196 175.972 718.155 -30.571 380.599 -90.169 -0.780 329.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11751.400S 2017-07-21T00:28:16.000+02:00 -18.74831 -14.01382 -14.00446 -13.98984 -13.97088 -9.99573 -9.93619 -9.90946 -9.90519 -9.89768 -9.89236 -9.89115 -9.89020 -9.89000 -9.88989 -9.88739 -9.88627 -9.88347 -9.88071 -9.88050 -9.88043 -9.87861 -9.87760 -9.87517 -9.87507 -0.91621 -0.90649 -0.84474 -0.79816 -0.77951 -0.76035 -0.73132 -0.70592 -0.70049 -0.67894 -0.65420 -0.64259 -0.63204 -0.60768 -0.60290 -0.58795 -0.55467 -0.55279 -0.53770 -0.52191 -0.51393 -0.50202 -0.49731 -0.48785 -0.47455 -0.46219 -0.43532 -0.42652 -0.42537 -0.42011 -0.41312 -0.40045 -0.39902 -0.38688 -0.38514 -0.37570 -0.37330 -0.36304 -0.35862 -0.35625 -0.34914 -0.34592 -0.34171 -0.33899 -0.33448 -0.32787 -0.32498 -0.32097 -0.30881 -0.30194 -0.29823 -0.29370 -0.29133 -0.28706 -0.28294 -0.27919 -0.27361 -0.26634 -0.26125 -0.25936 -0.25863 -0.25307 -0.23896 -0.22979 -0.22283 -0.21431 -0.20148 -0.16045 -0.14800 -0.04603 0.03287 0.04483 0.04764 0.05540 0.07558 0.08063 0.08458 0.08595 0.08967 0.10053 0.10463 0.10786 0.11077 0.11374 0.12204 0.12394 0.12937 0.13064 0.13467 0.13885 0.14113 0.14517 0.14805 0.15104 0.15284 0.15650 0.15804 0.16503 0.16834 0.17359 0.17878 0.17984 0.18229 0.18539 0.18936 0.19411 0.19847 0.19999 0.20613 0.20908 0.21212 0.21878 0.22004 0.22674 0.22768 0.23443 0.23694 0.24282 0.24332 0.25634 0.25804 0.26385 0.26794 0.27037 0.28367 0.28721 0.28778 0.28925 0.29729 0.30342 0.30634 0.31036 0.31528 0.32093 0.32425 0.32722 0.33485 0.33976 0.34587 0.35802 0.36282 0.36841 0.36963 0.37778 0.38050 0.38750 0.38908 0.39427 0.39941 0.40535 0.41088 0.41764 0.42373 0.42910 0.43778 0.44184 0.44674 0.45057 0.45253 0.45809 0.46573 0.47283 0.47310 0.47581 0.48416 0.48803 0.49540 0.50128 0.50424 0.51422 0.52363 0.52800 0.53221 0.53519 0.54478 0.55623 0.56381 0.57976 0.58651 0.58738 0.59524 0.60514 0.60877 0.61865 0.62781 0.63401 0.65146 0.65577 0.66112 0.67479 0.68869 0.69331 0.72282 0.73292 0.73706 0.74940 0.75891 0.76271 0.78411 0.80518 0.80882 0.83029 0.84995 0.86734 0.87601 0.89074 0.89647 0.90730 0.91220 0.92525 0.93993 0.94478 0.95896 0.96894 0.97619 0.98247 0.98684 0.99446 1.01442 1.02004 1.03156 1.04077 1.04651 1.05745 1.06108 1.08037 1.09039 1.09652 1.10426 1.11271 1.11353 1.12805 1.13453 1.15376 1.15882 1.16240 1.17281 1.17679 1.19014 1.20018 1.22239 1.22779 1.24098 1.24775 1.25318 1.27393 1.29258 1.29869 1.33191 1.34355 1.35181 1.38173 1.38360 1.41411 1.42796 1.44580 1.47092 1.48711 1.49680 1.54319 1.56699 1.65123 1.65858 1.80249 22.37902 22.40923 22.50016 22.58305 22.60876 22.61504 22.62083 22.63444 22.64172 22.66261 22.67160 22.68688 22.70469 22.71323 22.71817 22.72743 22.75468 22.76750 22.79366 22.81483 31.43371 31.48191 31.54521 31.59792 41.56310 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 O N N N N 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 -0.433907 -0.187728 -0.169407 -0.633417 -0.634233 -0.141053 0.433163 -0.128935 -0.091710 0.241895 -0.529709 -0.534187 -0.234832 -0.546222 -0.476407 -0.473719 0.522804 -0.642118 -0.869721 -0.500874 -0.821895 -0.559992 -0.627422 0.178116 0.262981 0.216249 0.224452 0.196980 0.196129 0.220821 0.215459 0.224035 0.243685 0.215184 0.224675 0.216785 0.212029 0.207042 0.223919 0.211031 0.223642 0.223369 0.230001 0.239645 0.210363 0.205326 0.214925 0.221131 0.235674 0.255670 0.222072 0.238793 0.328806 0.332708 0.307796 0.298635 0.361499 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 N N N C C C C C C C C C C C C C C C C C C C C -0.105101 -0.187728 -0.169407 0.007087 0.025901 0.075196 0.433163 0.095517 0.105269 0.241895 -0.112760 -0.094693 0.008853 -0.106363 -0.047593 -0.042758 0.522804 -0.207445 -0.176705 -0.085186 -0.150166 -0.082250 -0.388630 0.178116 0.262981 0.00000 1.53768764e+00 5.82271440e-01 2.49245585e-01 4.34960712e+02 -1.24888877e+01 2.19431289e+02 -2.99176148e+01 -2.19589637e+00 1.75971779e+02 -149.7289 -19.8422 -5.7933 -0.0008 -0.0004 0.0007 3.9474 16.9501 40.8263 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 -149.7289 16.7618 40.6641 60.9321 64.3640 77.8699 97.1990 109.5226 131.1510 155.7980 165.6674 177.2891 202.5205 204.9323 216.7479 234.0508 248.2637 256.8253 263.3646 282.8539 288.2405 292.3087 312.9674 330.8189 340.9401 358.9389 368.2904 383.5986 398.0020 415.5258 430.9437 437.3992 452.4328 454.7220 486.8349 489.5021 507.2878 527.8055 537.3949 544.3461 574.0007 584.3495 601.3508 617.8438 648.0903 662.4644 695.5699 709.6104 730.0790 739.4297 793.1638 805.5186 821.6785 827.5764 838.6563 857.5218 887.4918 900.4469 912.2253 918.4036 929.2454 940.0316 952.3948 956.7630 967.6807 986.0837 994.2631 1000.3424 1006.2896 1018.4730 1027.8822 1030.5845 1034.5038 1042.0905 1044.8389 1067.9606 1077.8105 1084.6188 1112.5957 1114.3291 1121.6419 1129.3165 1130.0936 1133.5982 1157.1260 1165.2791 1189.0955 1189.7245 1193.9207 1204.3585 1211.5522 1230.3303 1238.7118 1243.9929 1247.3817 1264.5198 1270.0693 1281.2506 1286.8663 1292.1775 1299.5263 1301.7003 1318.7753 1320.6895 1326.2190 1330.0345 1334.5624 1340.0902 1346.0563 1350.0365 1358.7829 1367.6837 1380.4905 1386.2960 1388.4962 1456.3200 1457.3775 1459.0335 1463.7229 1463.9695 1465.2462 1472.7241 1478.0300 1480.2356 1484.4912 1488.2873 1490.6591 1499.5258 1512.9595 1567.3284 1580.7600 1621.3874 1630.2227 2906.7819 2913.6128 2932.9503 2952.1892 2958.7405 2963.4173 2967.7917 2972.5747 2976.2688 2979.9576 2982.6181 2990.4263 2998.1228 3022.0559 3023.9153 3025.9427 3028.3925 3033.9389 3047.0975 3047.3508 3056.0753 3057.6226 3072.1606 3072.5201 3076.0280 3086.6913 3107.2988 3463.9846 3552.7312 3566.7696 3683.0820 3722.0115 1.3098 4.9769 3.4170 4.5742 3.4866 3.8128 3.6058 2.3684 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