Gaussian 09 GINC-KIMIK2034 CBGUSER 000278174 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24146.inp" -scrdir="/scratch/" chk=000278174.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278174 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 16 14 14 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 16 6 8 12 11 18 40 5 7 10 23 8 9 24 7 11 25 26 27 28 29 13 30 31 16 32 33 14 15 34 35 16 36 37 15 17 38 39 18 19 20 21 41 22 42 22 43 44 1.2103 1.5112 1.4975 1.5017 1.4117 1.4068 0.9993 1.5497 1.5398 1.5367 1.1191 1.5471 1.5393 1.1169 1.5424 1.5003 1.1263 1.1105 1.1032 1.1121 1.1112 1.5294 1.1127 1.106 1.515 1.1086 1.1095 1.3892 1.5452 1.1109 1.1107 1.5126 1.1103 1.1083 1.4833 1.4393 1.1069 1.1125 1.4395 1.4063 1.4091 1.385 1.0872 1.3841 1.0841 1.4192 1.0877 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 11 11 18 5 5 5 7 7 10 4 4 4 8 8 9 2 2 2 7 7 11 4 4 4 6 6 26 2 2 2 5 5 28 5 5 5 13 13 30 4 4 4 16 16 32 3 3 6 2 2 2 15 15 34 9 9 9 16 16 36 11 11 15 12 12 12 14 14 38 1 1 10 14 14 18 3 3 17 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 18 40 40 7 10 23 10 23 23 8 9 24 9 24 24 7 11 25 11 25 25 6 26 27 26 27 27 5 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 6 14 14 15 34 35 34 35 35 16 36 37 36 37 37 15 17 17 14 38 39 38 39 39 10 13 13 18 19 19 17 20 20 21 41 41 22 42 42 22 43 43 21 44 44 110.1527 112.1135 111.2781 107.8597 125.977 126.008 110.7009 110.9387 108.0637 111.1405 108.258 107.5987 109.8507 111.5546 108.3127 110.5848 107.8446 108.5831 108.0353 107.8101 111.5089 112.6583 109.0134 107.8532 110.2682 110.2058 110.309 109.3539 110.4454 106.1776 110.0148 107.9564 113.1369 109.3314 109.6387 106.6415 112.0019 109.3101 110.1123 110.1012 109.7879 105.3124 112.7384 110.0988 110.4573 108.5542 109.4572 105.2468 125.3853 109.5724 124.9576 109.5872 112.8355 108.1977 109.7014 109.1861 107.2423 111.5835 110.1445 110.8044 109.6604 109.0037 105.4559 122.0843 107.8478 130.0527 110.1928 109.9349 109.7096 111.2917 109.0637 106.5716 121.5594 122.2107 116.1946 106.6504 134.3146 119.0351 108.0606 130.0307 121.9062 118.8263 119.78 121.3937 117.1895 121.0208 121.7895 121.3913 120.0754 118.5332 121.6516 119.8153 118.533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 18 18 40 40 11 11 40 40 7 7 7 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 2 2 2 11 11 11 25 25 25 2 2 7 7 25 25 5 5 5 30 30 30 31 31 31 4 4 32 32 33 33 3 3 6 6 2 2 2 34 34 34 35 35 35 9 9 36 36 37 37 11 11 11 17 17 17 11 11 15 15 14 14 19 19 14 14 18 18 3 3 17 17 17 17 41 41 18 18 42 42 19 19 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 11 25 7 11 25 5 28 29 5 28 29 15 34 35 15 34 35 6 14 6 14 17 20 17 20 8 9 24 8 9 24 8 9 24 6 26 27 6 26 27 6 26 27 16 32 33 16 32 33 16 32 33 2 28 29 2 28 29 2 28 29 13 30 31 13 30 31 13 30 31 4 26 27 4 26 27 4 26 27 3 14 3 14 3 14 16 36 37 16 36 37 16 36 37 1 13 1 13 1 13 15 17 15 17 14 38 39 14 38 39 14 38 39 1 10 1 10 1 10 12 38 39 12 38 39 18 19 18 19 3 20 3 20 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 63.7687 -174.2166 -56.0057 -171.7334 -49.7188 68.4922 -62.8109 177.9537 60.1882 172.2119 52.9765 -64.789 67.6434 -54.9104 -173.3989 -168.4854 68.9608 -49.5277 -177.7542 -0.9716 6.568 -176.6494 0.9213 -179.6551 176.5974 -3.9791 -53.8087 69.183 -171.3676 -177.6849 -54.6932 64.7562 64.585 -172.4232 -52.9738 56.1365 -64.6844 178.3938 179.8969 59.076 -57.8458 -62.1391 177.0401 60.1182 50.0301 -71.3524 172.838 -73.5946 165.0229 49.2133 168.0429 46.6604 -69.1492 56.9298 175.3217 -68.0998 -66.6313 51.7606 168.3391 174.7796 -66.8284 49.7501 56.0571 -66.243 178.5237 178.6291 56.329 -58.9044 -63.232 174.4679 59.2345 -60.1135 61.2158 177.7096 -179.0928 -57.7635 58.7304 61.2216 -177.4492 -60.9553 -165.1513 18.5482 -46.0408 137.6587 74.3141 -101.9864 -51.5994 -173.6391 70.0631 70.2485 -51.7912 -168.089 -174.2504 63.7099 -52.5879 133.9101 -48.2061 -103.8343 74.0494 10.5449 -171.5714 179.3452 0.6283 -3.8554 177.4278 -48.1835 -171.2045 71.9106 76.2154 -46.8055 -163.6905 -166.5292 70.4499 -46.4351 -133.723 48.4083 -11.4048 170.7265 103.5783 -74.2904 18.2817 140.5053 -102.2015 -163.314 -41.0904 76.2027 -0.0522 179.9755 -178.6319 1.3959 -0.5397 179.9802 179.4376 -0.0425 179.9811 -0.1133 0.0115 179.9171 -179.3261 0.7829 0.0284 -179.8627 0.0315 179.9372 -179.8725 0.0332 0.0155 -179.9183 179.9056 -0.0282 -0.0466 179.888 -179.9538 -0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13703 LenP2D= 43862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00470 0.00524 0.00626 0.00673 0.00776 0.01142 0.01263 0.01434 0.01507 0.01560 0.01636 0.01737 0.01754 0.01897 0.01978 0.02001 0.02042 0.02077 0.02144 0.02156 0.02192 0.02418 0.03335 0.03395 0.03783 0.03855 0.04088 0.04184 0.04315 0.04419 0.04564 0.04668 0.04748 0.04897 0.05029 0.05336 0.05476 0.05711 0.05861 0.05907 0.06088 0.06403 0.06578 0.06836 0.07967 0.08348 0.08503 0.08852 0.08908 0.09014 0.09034 0.09099 0.09223 0.09342 0.09937 0.10630 0.11610 0.12300 0.13854 0.15261 0.15654 0.15976 0.16000 0.16001 0.16007 0.16186 0.16761 0.18286 0.19494 0.20649 0.21807 0.22003 0.22687 0.23911 0.24151 0.24568 0.24922 0.25002 0.26462 0.27207 0.27351 0.27508 0.27584 0.27933 0.28489 0.29429 0.30098 0.30477 0.30757 0.30862 0.31400 0.31686 0.31806 0.31893 0.32340 0.32381 0.32399 0.32473 0.32518 0.32568 0.32593 0.32639 0.32707 0.32769 0.32870 0.32956 0.33066 0.33346 0.33633 0.34921 0.35104 0.35184 0.35240 0.35590 0.37566 0.41292 0.41639 0.42425 0.42597 0.43927 0.44925 0.47015 0.47991 0.48356 0.88077 RFO step: Lambda=-5.26185970D-07. 1 2 3 0.00152205 0.00000171 0.00000000 0.00000135 0.00000058 0.00000058 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 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1.86910 2.13405 2.14144 2.00769 1.86798 2.34079 2.07441 1.87170 2.27587 2.13561 2.07743 2.10453 2.10122 2.05081 2.12382 2.10855 2.11386 2.08990 2.07942 2.11425 2.08500 2.08393 1.07925 -3.03463 -0.96170 -2.95932 -0.79001 1.28292 -1.08722 3.09249 1.03831 2.95193 0.84845 -1.20572 1.16283 -0.96384 -3.01566 -2.89926 1.25725 -0.79457 -3.13703 -0.00663 0.04709 -3.10570 0.00325 -3.13925 3.10236 -0.04014 -0.91999 1.24770 -2.95773 -3.10450 -0.93680 1.14095 1.12148 -2.99401 -0.91626 0.94212 -1.17406 3.05064 3.12157 1.00539 -1.05310 -1.10192 3.06508 1.00659 0.90305 -1.17068 3.04174 -1.27130 2.93815 0.86739 2.95747 0.88373 -1.18703 0.99226 3.08053 -1.15898 -1.17952 0.90874 2.95243 3.03391 -1.16101 0.88267 0.93483 -1.20427 3.05145 3.08253 0.94343 -1.08404 -1.13879 3.00530 0.97783 -1.00707 1.13521 -3.10527 -3.12456 -0.98229 1.06041 1.06206 -3.07885 -1.03615 -2.92684 0.22777 -0.80079 2.35381 1.27644 -1.85214 -0.88703 -3.02408 1.18483 1.24264 -0.89441 -2.96868 -3.00737 1.13877 -0.93550 2.25517 -0.89022 -1.94431 1.19349 0.09134 -3.05405 -3.13399 0.00720 -0.00375 3.13744 -0.84964 -2.97515 1.26724 1.29931 -0.82621 -2.86700 -2.93061 1.22706 -0.81373 -2.27130 0.87410 -0.10889 3.03652 1.92629 -1.21149 0.30577 2.40969 -1.79613 -2.83531 -0.73138 1.34598 -0.00509 3.14127 3.13604 -0.00079 0.00112 -3.13965 3.13881 -0.00196 3.13798 -0.00656 0.00158 3.14024 -3.13995 0.00322 0.00061 -3.13941 0.00004 3.14054 -3.13862 0.00188 0.00108 -3.14064 3.14111 -0.00061 -0.00143 3.14028 3.14125 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000026 0.008896 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251397e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 16 6 8 12 11 18 40 5 7 10 23 8 9 24 7 11 25 26 27 28 29 13 30 31 16 32 33 14 15 34 35 16 36 37 15 17 38 39 18 19 20 21 41 22 42 22 43 44 1.2603 1.4921 1.4801 1.4872 1.406 1.4026 1.0172 1.5571 1.5485 1.5547 1.1116 1.5484 1.549 1.1119 1.5504 1.5068 1.1293 1.1053 1.1091 1.1064 1.1232 1.5537 1.1046 1.1073 1.5291 1.1106 1.1048 1.391 1.5472 1.1202 1.1056 1.5261 1.1036 1.1112 1.5068 1.4495 1.108 1.1081 1.4435 1.4196 1.4108 1.4093 1.096 1.4112 1.0959 1.4261 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 11 11 18 5 5 5 7 7 10 4 4 4 8 8 9 2 2 2 7 7 11 4 4 4 6 6 26 2 2 2 5 5 28 5 5 5 13 13 30 4 4 4 16 16 32 3 3 6 2 2 2 15 15 34 9 9 9 16 16 36 11 11 15 12 12 12 14 14 38 1 1 10 14 14 18 3 3 17 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 18 40 40 7 10 23 10 23 23 8 9 24 9 24 24 7 11 25 11 25 25 6 26 27 26 27 27 5 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 6 14 14 15 34 35 34 35 35 16 36 37 36 37 37 15 17 17 14 38 39 38 39 39 10 13 13 18 19 19 17 20 20 21 41 41 22 42 42 22 43 43 21 44 44 110.7548 113.2664 113.3366 108.9523 125.5354 125.4575 110.8173 111.3426 107.5247 111.8358 107.2834 107.8069 109.4863 111.9365 107.8955 111.517 107.5321 108.301 109.3966 108.5106 109.5417 113.4865 106.9482 108.9041 110.6772 111.3851 108.8507 108.8668 109.8349 107.1565 111.1898 108.2074 111.5063 109.6849 108.9304 107.2302 112.4752 109.1666 109.3814 110.1378 109.0102 106.4889 112.1978 108.607 111.5397 107.603 108.9523 107.7671 124.6763 109.4992 125.8205 111.163 111.3145 107.7298 109.0971 110.0097 107.447 111.8007 111.6297 108.9074 109.0579 107.5538 107.7251 121.2594 107.277 131.4637 109.0173 109.2371 109.4005 111.2726 110.7819 107.0933 122.2518 122.6742 115.0731 107.0272 134.1178 118.8545 107.2416 130.4 122.3584 119.0293 120.5891 120.3814 117.5037 121.695 120.8013 121.1154 119.7324 119.1521 121.1386 119.4518 119.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 18 18 40 40 11 11 40 40 7 7 7 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 2 2 2 11 11 11 25 25 25 2 2 7 7 25 25 5 5 5 30 30 30 31 31 31 4 4 32 32 33 33 3 3 6 6 2 2 2 34 34 34 35 35 35 9 9 36 36 37 37 11 11 11 17 17 17 11 11 15 15 14 14 19 19 14 14 18 18 3 3 17 17 17 17 41 41 18 18 42 42 19 19 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 11 25 7 11 25 5 28 29 5 28 29 15 34 35 15 34 35 6 14 6 14 17 20 17 20 8 9 24 8 9 24 8 9 24 6 26 27 6 26 27 6 26 27 16 32 33 16 32 33 16 32 33 2 28 29 2 28 29 2 28 29 13 30 31 13 30 31 13 30 31 4 26 27 4 26 27 4 26 27 3 14 3 14 3 14 16 36 37 16 36 37 16 36 37 1 13 1 13 1 13 15 17 15 17 14 38 39 14 38 39 14 38 39 1 10 1 10 1 10 12 38 39 12 38 39 18 19 18 19 3 20 3 20 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 61.8175 -173.8882 -55.1129 -169.569 -45.2746 73.5007 -62.3052 177.1753 59.4801 169.1191 48.5996 -69.0956 66.628 -55.2182 -172.7751 -166.0995 72.0543 -45.5026 -179.8383 -0.528 2.7389 -177.9508 0.3113 -179.799 177.7367 -2.3737 -52.719 71.4709 -169.4658 -177.8738 -53.6838 65.3795 64.2416 -171.5684 -52.5051 53.95 -67.314 174.7526 178.8262 57.5622 -60.3712 -63.1589 175.5771 57.6437 51.6893 -67.1282 174.2489 -72.8948 168.2876 49.6648 169.4034 50.5859 -68.037 56.8747 176.5185 -66.3983 -67.5603 52.0836 169.1668 173.8506 -66.5056 50.5776 53.5377 -69.0263 174.818 176.5855 54.0216 -62.1342 -65.286 172.1501 55.9943 -57.652 65.089 -177.8683 -178.9829 -56.242 60.8008 60.904 -176.3551 -59.3123 -167.7538 13.048 -45.9279 134.8739 73.0693 -106.1288 -50.7209 -173.195 67.9882 71.2942 -51.1799 -169.9967 -172.213 65.3129 -53.5039 129.4771 -50.8647 -111.116 68.5423 5.4637 -174.878 -179.487 0.5211 -0.1865 179.8216 -48.6645 -170.4488 72.6185 74.4634 -47.3208 -164.2535 -167.9072 70.3086 -46.6241 -130.4202 49.9231 -6.4889 173.8544 110.0699 -69.5868 17.4841 138.0261 -102.9534 -162.5262 -41.9842 77.0363 -0.3223 179.9398 179.687 -0.0509 0.0065 -179.894 179.7916 -0.1089 179.8035 -0.3638 0.0896 179.9223 -179.8443 0.2241 0.0309 -179.9007 0.0022 179.9441 -179.8309 0.111 0.0644 -179.956 179.9967 -0.0238 -0.0826 179.9378 179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.604572 0.000000 6.351732 3.784757 0.000000 3.552496 2.924545 4.565470 0.000000 4.105111 2.494391 5.367328 1.549675 0.000000 5.322717 1.511183 2.587828 2.528898 2.954941 0.000000 3.862963 2.471019 3.091276 1.539773 2.541524 1.542397 0.000000 5.481943 1.497479 5.025445 2.534443 1.547136 2.466862 2.928792 0.000000 3.533334 3.035181 5.800882 2.554135 1.539283 3.712317 3.119521 2.537251 0.000000 2.383154 4.331112 5.499884 1.536661 2.542606 3.899113 2.537505 3.903503 2.972047 0.000000 6.103990 2.433437 1.411698 3.878798 4.343917 1.500331 2.532375 3.767304 4.808635 5.068885 0.000000 7.076365 1.501692 4.189918 4.361078 3.836297 2.499460 3.827251 2.475812 4.332997 5.812899 2.798995 0.000000 2.388401 4.413814 6.580184 2.999432 2.544072 4.766737 3.735790 3.907716 1.529380 2.570275 5.826295 5.795282 0.000000 7.119547 2.805315 2.288412 5.001102 5.135698 2.563093 3.751403 4.274621 5.423087 6.245239 1.389231 2.483909 6.599404 0.000000 7.533310 2.489648 3.703255 5.268292 4.959428 3.038007 4.330891 3.823194 5.170365 6.611727 2.513776 1.545158 6.540013 1.483263 0.000000 1.210303 4.684838 6.007285 2.540915 2.934310 4.542316 3.170291 4.372537 2.515737 1.515001 5.538952 6.173407 1.512603 6.548642 6.817514 0.000000 7.916514 4.215555 2.303657 6.129646 6.445847 3.740418 4.728237 5.687051 6.658155 7.244944 2.286275 3.877809 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0.72428 0.64586 0.89553 0.88474 0.91661 0.16013 0.09543 0.21697 1.17422 0.81383 0.73969 0.40673 0.89149 0.89772 0.85479 -0.06690 0.01555 0.15252 1.17421 0.81416 0.72127 0.64706 0.88882 0.89277 0.91309 0.12868 0.15262 0.18828 1.17461 0.81384 0.79519 0.33246 0.67195 0.89012 0.91125 0.15250 0.03006 0.05255 1.17427 0.81379 0.74895 0.43424 0.92168 0.88116 0.83843 -0.04060 -0.09254 0.14093 1.17432 0.81389 0.75789 0.31304 0.82750 0.93157 0.83491 0.00623 0.00358 0.15336 1.17432 0.81400 0.74922 0.53949 0.90663 0.91786 0.81566 0.08184 0.20606 0.23075 1.17430 0.81410 0.74608 0.52016 0.90603 0.91038 0.83505 0.05694 0.18872 0.23199 1.17436 0.81413 0.75147 0.51374 0.92210 0.88898 0.81587 0.15222 0.01269 0.21477 1.17437 0.81415 0.75325 0.51792 0.91376 0.89992 0.80964 0.08447 0.08115 0.17462 0.51426 0.27452 0.51430 0.28520 0.50867 0.28436 0.51015 0.23962 0.51754 0.29673 0.51435 0.27296 0.51557 0.28616 0.50876 0.23687 0.51530 0.27735 0.50804 0.25977 0.50845 0.25704 0.51450 0.28751 0.51491 0.27244 0.50781 0.24898 0.50814 0.27005 0.51216 0.28072 0.50962 0.26323 0.50222 0.20287 0.52051 0.24219 0.52076 0.24319 0.52036 0.25754 0.51949 0.25773 1.6106 2.8379 -2.8298 4.3192 -132.2150 -130.5152 -129.7326 14.8661 -7.7859 10.3077 -1.3941 0.3057 1.0883 14.8661 -7.7859 10.3077 -10.8307 24.1681 1.5146 -69.1392 48.1222 -2.9969 2.8631 -0.7997 -21.6717 7.4153 -8021.3134 -1923.5324 -677.3788 268.7873 -192.0401 164.1524 65.6642 35.9249 -12.2073 -1826.7533 -1532.1120 -433.4334 127.4932 -35.3216 -6.5983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640281 0.000000 6.358209 3.777227 0.000000 3.596850 2.935973 4.584460 0.000000 4.176704 2.499050 5.378570 1.557061 0.000000 5.336238 1.492105 2.580305 2.548931 2.959111 0.000000 3.878052 2.483293 3.102431 1.548483 2.556557 1.550418 0.000000 5.532895 1.480138 5.002131 2.535856 1.548420 2.445904 2.924219 0.000000 3.597058 3.081209 5.861545 2.574104 1.549025 3.745117 3.170593 2.560576 0.000000 2.446046 4.366833 5.550671 1.554689 2.569733 3.940043 2.570159 3.926683 2.999236 0.000000 6.114470 2.433989 1.406032 3.910199 4.362332 1.506774 2.556602 3.756986 4.865017 5.125302 0.000000 7.078108 1.487186 4.160708 4.376902 3.838280 2.488207 3.829687 2.479212 4.345798 5.843679 2.775551 0.000000 2.448252 4.468199 6.640122 3.017692 2.579461 4.802599 3.778281 3.951490 1.553713 2.577808 5.883270 5.821404 0.000000 7.088998 2.823883 2.284157 5.030193 5.152464 2.580388 3.767412 4.284029 5.458368 6.287867 1.390974 2.486708 6.630866 0.000000 7.505130 2.503400 3.716349 5.293165 4.962770 3.055437 4.349922 3.829335 5.178276 6.647638 2.525968 1.547212 6.553348 1.506813 0.000000 1.260253 4.723038 6.047335 2.559598 2.974391 4.567609 3.195083 4.406407 2.550350 1.529111 5.578728 6.188199 1.526126 6.560316 6.821041 0.000000 7.860610 4.241453 2.291576 6.151505 6.464174 3.754791 4.734495 5.700606 6.700615 7.277726 2.287683 3.895661 7.740809 1.449511 2.695182 7.515386 0.000000 7.438382 4.670641 1.402649 5.906265 6.558309 3.738342 4.401180 6.039264 6.893154 6.867634 2.285912 4.700828 7.726248 2.325967 3.812275 7.219240 1.443486 0.000000 9.076709 5.439870 3.625642 7.531284 7.745955 5.128611 6.122749 6.905802 7.872686 8.645941 3.692895 4.854581 8.936986 2.642210 3.437237 8.788279 1.419603 2.465105 0.000000 8.302709 6.072498 2.553957 7.091077 7.865321 5.074705 5.570912 7.424482 8.163050 7.909797 3.670571 6.091954 8.875787 3.677569 5.119092 8.241712 2.500750 1.410766 2.884093 0.000000 9.788264 6.664826 4.181530 8.480636 8.867840 6.153142 6.996326 8.130977 8.993361 9.485195 4.654017 6.191343 9.937329 3.854080 4.819857 9.636026 2.437857 2.800279 1.409322 2.471113 0.000000 9.442360 6.930038 3.769849 8.291178 8.919954 6.131344 6.764687 8.354309 9.120618 9.162258 4.645520 6.710810 9.910261 4.253306 5.508965 9.394261 2.835211 2.412557 2.469222 1.411174 1.426073 0.000000 4.500071 3.324552 4.793608 1.111574 2.168497 2.779695 2.157814 2.776589 3.507782 2.170168 4.181962 4.602994 3.983541 5.359820 5.651290 3.490340 6.469499 6.160671 7.870761 7.321194 8.797769 8.560366 0.000000 4.609974 3.433209 6.366736 2.173659 1.111914 3.908192 3.496255 2.161308 2.171985 2.830875 5.369191 4.631309 2.849400 6.168209 5.896091 3.350160 7.503598 7.585109 8.787603 8.887187 9.922761 9.966888 2.421994 0.000000 5.981532 2.151471 2.983555 2.762431 3.294108 1.129260 2.167898 2.663868 4.421782 4.207584 2.155955 2.865580 5.446578 3.209567 3.658089 5.138772 4.297031 4.175600 5.654776 5.439261 6.626600 6.537278 2.520335 4.016355 0.000000 3.356461 2.758792 3.270775 2.206293 2.880367 2.175741 1.105321 3.371414 2.913631 2.819286 2.772928 4.073304 3.399421 3.769700 4.332916 2.880788 4.644569 4.383708 5.947478 5.507490 6.802963 6.617338 3.093636 3.908116 3.085491 0.000000 4.070437 3.445462 2.857587 2.176600 3.509230 2.191053 1.109063 3.913070 4.171850 2.803975 2.824605 4.660023 4.531905 4.177044 5.041289 3.618551 4.883168 4.223863 6.282043 5.209240 6.968893 6.517128 2.457690 4.317875 2.488806 1.781846 0.000000 6.138369 2.106741 5.862813 3.499821 2.185392 3.394842 3.928285 1.106416 2.741041 4.742698 4.534271 2.627382 4.222950 4.787791 3.996796 5.001209 6.233526 6.770204 7.310274 8.175407 8.614144 8.990798 3.792590 2.533493 3.666293 4.197928 4.964135 0.000000 6.205174 2.161306 5.234018 2.819618 2.188047 2.723498 3.339825 1.123173 3.516820 4.258135 4.070536 2.844959 4.758831 4.683133 4.308181 5.048178 6.063162 6.321107 7.289580 7.679902 8.481665 8.650803 2.595388 2.423764 2.448918 4.055653 4.132293 1.794959 0.000000 3.697324 2.696168 5.177244 2.883194 2.177885 3.347092 2.897486 2.747038 1.104609 3.449738 4.193487 3.892507 2.194520 4.658519 4.436893 2.897357 5.825432 6.079174 6.938686 7.329244 8.042553 8.212134 3.892428 3.081681 4.240844 2.354960 3.922609 2.974070 3.814391 0.000000 4.504051 3.512009 6.697954 3.524599 2.182632 4.488130 4.167187 2.816342 1.107261 3.987640 5.579589 4.521746 2.181930 5.976513 5.424594 3.492758 7.278596 7.646077 8.359186 8.956030 9.560120 9.823907 4.325467 2.470856 5.119760 3.929033 5.209688 2.542780 3.772112 1.772141 0.000000 3.083588 5.010709 6.513477 2.180004 2.855502 4.719866 3.508871 4.267456 3.418264 1.110623 6.025029 6.448516 2.875687 7.175527 7.419417 2.144491 8.236802 7.859280 9.615655 8.922528 10.494065 10.187144 2.423089 2.665320 4.815119 3.868272 3.743719 4.985341 4.439832 4.128085 4.219712 0.000000 2.562502 4.971020 5.374952 2.213317 3.537033 4.231564 2.764517 4.740004 3.990917 1.104769 5.232517 6.418988 3.507734 6.500428 7.087252 2.157778 7.320183 6.699162 8.696788 7.595353 9.395252 8.910755 2.579458 3.855602 4.428680 3.046492 2.547148 5.653224 4.976779 4.263396 5.027612 1.789643 0.000000 7.748370 2.162813 4.289529 4.698656 4.314449 2.739542 4.217726 2.866360 5.117221 6.238376 3.027106 1.120226 6.561782 2.850404 2.186983 6.814429 4.132325 4.843155 5.081297 6.187380 6.356127 6.824227 4.660160 4.974128 2.667639 4.697145 4.892751 3.122290 2.782235 4.798404 5.324983 6.764129 6.742293 0.000000 7.467801 2.106094 5.230579 4.884111 4.003973 3.417050 4.587997 2.599802 4.348186 6.297179 3.835498 1.105641 5.893259 3.441318 2.187925 6.515161 4.807551 5.725121 5.614527 7.105734 6.998584 7.639668 5.154734 4.655985 3.783433 4.746973 5.523451 2.262433 3.045651 3.996923 4.246003 6.797183 7.009195 1.794450 0.000000 2.569647 5.103901 7.130381 4.000366 3.540243 5.507651 4.509588 4.762351 2.212669 3.507495 6.411001 6.368938 1.103560 7.028935 6.921425 2.155631 8.056735 8.095118 9.156714 9.190458 10.127755 10.142842 5.021275 3.874239 6.278197 3.898544 5.247532 4.905762 5.673156 2.504662 2.576634 3.868880 4.299889 7.221157 6.380497 0.000000 3.078807 5.119146 7.525839 3.453941 2.881982 5.514687 4.531352 4.308896 2.183508 2.883322 6.730047 6.442060 1.111205 7.506876 7.342626 2.141676 8.682419 8.671611 9.902923 9.845766 10.936652 10.911260 4.220569 2.705036 6.002732 4.341794 5.247600 4.479984 4.967323 3.096899 2.462749 2.737817 3.870064 7.096935 6.417161 1.788660 0.000000 8.611630 3.446466 4.393946 6.283575 5.914390 3.979224 5.369911 4.646138 6.191170 7.686913 3.350468 2.179755 7.608451 2.170195 1.108045 7.911419 2.967749 4.247327 3.331481 5.428504 4.718255 5.598910 6.539685 6.779169 4.388830 5.418288 6.001156 4.700104 4.975766 5.489638 6.345795 8.422163 8.118396 2.430328 2.586168 7.976291 8.359494 0.000000 7.314082 2.857130 4.279869 5.558002 5.079592 3.613812 4.646733 4.114140 4.958430 6.779382 3.148533 2.181942 6.292416 2.164107 1.108140 6.702688 3.150666 4.303759 3.705609 5.547220 5.071564 5.843525 6.098216 6.041470 4.415130 4.376563 5.430337 4.115412 4.816358 4.102292 5.106890 7.579144 7.282608 3.090236 2.437420 6.494384 7.131348 1.782569 0.000000 6.016336 4.269106 1.017182 4.399750 5.451285 2.884389 2.981465 5.305765 6.008736 5.175373 2.161957 4.882038 6.594137 3.260790 4.634610 5.788396 3.275503 2.158100 4.553829 2.917697 4.938629 4.283348 4.533849 6.375530 3.130103 3.256011 2.384437 6.268233 5.464421 5.430869 6.943948 6.126868 4.817874 4.960422 5.946938 7.133789 7.440214 5.354601 5.180633 0.000000 9.593313 5.597542 4.482466 7.982116 7.990865 5.568322 6.666783 7.029509 8.047417 9.162067 4.260714 4.786708 9.211224 2.987977 3.285887 9.236944 2.190894 3.467588 1.096005 3.980035 2.179407 3.462135 8.347571 9.008096 6.115012 6.463670 6.974639 7.273665 7.448435 7.109780 8.397192 10.096227 9.327416 5.057825 5.368582 9.389456 10.153320 2.925394 3.420792 5.460882 0.000000 8.262953 6.639221 2.898824 7.231543 8.187581 5.474785 5.746235 7.899654 8.536107 7.899278 4.221298 6.832787 9.101241 4.517626 6.006691 8.297571 3.499010 2.194519 3.979995 1.095918 3.466546 2.185473 7.408835 9.172321 5.754391 5.731214 5.184913 8.740122 8.103353 7.764052 9.412995 8.899946 7.438350 6.888407 7.882557 9.442568 10.049523 6.391381 6.453811 2.875585 5.075912 0.000000 10.770087 7.598129 5.276377 9.529655 9.851857 7.183256 8.054974 9.067348 9.921309 10.539899 5.696139 7.013071 10.885740 4.789264 5.576750 10.638724 3.433210 3.895890 2.172305 3.452640 1.095832 2.181065 9.860533 10.907941 7.658880 7.825036 8.055612 9.479721 9.431622 8.944674 10.432442 11.551699 10.467290 7.177826 7.737870 11.024446 11.894715 5.328933 5.746526 6.029797 2.507117 4.357629 0.000000 10.213124 8.001278 4.700408 9.231131 9.932042 7.148853 7.698839 9.414451 10.120941 10.025139 5.682513 7.803833 10.840598 5.347305 6.599371 10.251150 3.930784 3.410538 3.452491 2.170892 2.183825 1.095776 9.485560 10.976241 7.521519 7.539384 7.361780 10.071966 9.695151 9.208916 10.851419 11.058036 9.695002 7.893356 8.734223 11.046964 11.851892 6.655771 6.911289 5.075371 4.354490 2.511170 2.497967 0.000000 0.5811852 0.1543025 0.1350295 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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13679 LenP2D= 43736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.03D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.323838529278 -920.388194552747 -0.064356023468 -920.635695752152 -0.247501199405 -920.672721697365 -0.037025945212 -920.715513808677 -0.042792111313 -920.716825111996 -0.001311303318 -920.716955930572 -0.000130818577 -920.716991451548 -0.000035520975 -920.716994889831 -0.000003438284 -920.717111151211 -0.000116261380 -920.717111545256 -0.000000394044 -920.717111533529 0.000000011727 -920.717111793037 -0.000000259508 -920.717111807313 -0.000000014276 -920.717111808599 -0.000000001286 -920.717111808719 -0.000000000121 -920.717111808762 -0.000000000043 -920.717111809 17 9.165995804434e+02 -5.709991863403e+03 2.088393287668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.33665461e-01 1.11650863e+00 -1.11331620e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000567289 -0.071438232 0.031081250 -0.000245078 0.008922877 -0.014449613 -0.008908523 0.019864256 0.012777702 0.001595523 0.002360839 -0.009085104 -0.000190314 0.007934926 -0.002624117 -0.000037019 0.000382295 0.009041398 0.000925792 0.000771632 0.003017296 -0.000273099 -0.001980230 0.009420305 -0.007140502 0.005136103 0.003770617 -0.000356486 -0.005012929 -0.012297175 -0.005083132 -0.000178380 -0.001517080 0.001728527 -0.002948934 0.011058293 0.005279116 0.002575624 0.014459922 0.000225114 -0.007106552 -0.004743293 0.001799017 0.010006648 0.007987680 0.004576887 0.052414501 -0.023957711 0.009523219 -0.007422873 -0.005759316 0.002361376 -0.003214945 -0.003647958 0.006886252 0.010885455 0.002618737 0.017955837 0.000304150 -0.006246929 -0.012938664 -0.007173564 0.001304662 -0.017362189 0.000049795 0.006582560 -0.001565879 -0.000103820 0.004516986 -0.002607843 -0.001113397 0.001137107 0.004178736 0.001391562 0.000817866 -0.002104956 0.001745303 -0.002708321 0.000387810 -0.002005282 -0.003874454 -0.001582926 -0.002655753 -0.001113453 -0.002804747 0.000058782 -0.005693717 0.003917474 0.001255169 -0.002471437 0.001044657 0.001275867 -0.000905213 0.001776101 0.003219790 0.001538470 0.000621570 0.000444336 0.003411745 0.000076061 -0.000883910 -0.005035106 0.000677124 -0.002996952 -0.001850852 -0.000317262 -0.002638958 -0.003824786 0.000379605 0.001144892 -0.004021005 -0.000045831 0.001288784 -0.000603236 0.001130536 0.002617602 -0.001965477 0.006402772 -0.012853347 -0.007837390 -0.002130893 0.004995699 0.003177217 -0.000048536 -0.007391066 -0.003509099 -0.004932372 0.001394327 0.002386117 -0.003340148 -0.003322087 -0.000364090 0.071438232 0.010157131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.726457602185 -920.726595008277 -0.000137406093 -920.726593743808 0.000001264470 -920.726596253021 -0.000002509213 -920.726780879956 -0.000184626935 -920.726781031159 -0.000000151203 -920.726781446140 -0.000000414981 -920.726781648998 -0.000000202858 -920.726781720444 -0.000000071445 -920.726781721188 -0.000000000744 -920.726781721364 -0.000000000176 -920.726781721360 0.000000000004 -920.726781721363 -0.000000000003 -920.726781721 13 9.160147490124e+02 -5.690253220551e+03 2.078839519765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.752772 -14.036638 -13.995345 -9.986214 -9.944201 -9.930659 -9.929595 -9.926097 -9.923013 -9.919329 -9.912435 -9.907252 -9.904651 -9.904303 -9.900038 -9.898925 -9.897017 -9.895622 -9.893324 -9.893154 -9.890090 -9.889543 -0.946910 -0.893212 -0.853466 -0.769229 -0.755622 -0.726544 -0.717554 -0.688310 -0.685097 -0.662023 -0.656917 -0.635493 -0.589956 -0.583465 -0.559655 -0.556295 -0.541538 -0.519030 -0.506660 -0.489544 -0.476487 -0.466352 -0.442973 -0.436246 -0.425204 -0.417899 -0.410207 -0.402976 -0.402205 -0.392969 -0.388960 -0.382028 -0.377190 -0.370758 -0.368615 -0.363620 -0.358972 -0.349014 -0.346131 -0.334511 -0.329784 -0.320070 -0.314156 -0.312726 -0.310781 -0.305741 -0.297989 -0.285270 -0.283460 -0.280562 -0.274642 -0.269785 -0.234291 -0.193481 -0.191891 -0.171615 -0.168953 -0.063865 -0.035680 -0.004611 0.032299 0.046993 0.068967 0.075992 0.080949 0.092450 0.099443 0.100876 0.106616 0.112362 0.117451 0.122435 0.123643 0.126612 0.130018 0.135492 0.140213 0.141927 0.151183 0.154200 0.157427 0.162746 0.165828 0.169171 0.176596 0.179936 0.181648 0.187044 0.191175 0.192402 0.195781 0.200659 0.207990 0.213698 0.214936 0.221566 0.226221 0.229413 0.235538 0.239850 0.242266 0.244695 0.257681 0.268430 0.275982 0.283280 0.285321 0.288644 0.293564 0.305342 0.312120 0.316447 0.320711 0.326766 0.333535 0.336654 0.344063 0.349350 0.354546 0.361190 0.367507 0.368965 0.378069 0.381221 0.385059 0.391819 0.395118 0.398062 0.401530 0.409632 0.411588 0.415793 0.426437 0.429519 0.435634 0.448062 0.457435 0.460515 0.470801 0.478669 0.485544 0.487644 0.495860 0.509174 0.512081 0.513525 0.516914 0.526363 0.530258 0.551391 0.568812 0.574287 0.585377 0.587318 0.604972 0.611051 0.624563 0.626063 0.631690 0.641796 0.653411 0.687142 0.705261 0.715512 0.726561 0.748175 0.766938 0.789132 0.802539 0.820189 0.832554 0.839745 0.852495 0.862552 0.867682 0.874387 0.885976 0.909557 0.922245 0.927766 0.942501 0.945806 0.966555 0.978603 0.983836 0.992853 1.001896 1.015889 1.019282 1.050285 1.074980 1.082215 1.084424 1.102199 1.116757 1.132789 1.133964 1.139303 1.153373 1.161833 1.173187 1.180026 1.205355 1.206582 1.222236 1.243070 1.243372 1.266829 1.295165 1.300916 1.310170 1.377085 1.425022 1.447814 1.470969 1.493577 1.520514 1.551690 1.655033 1.675526 22.356219 22.431333 22.500154 22.540797 22.569580 22.582583 22.588171 22.608484 22.622909 22.637766 22.648533 22.677623 22.682458 22.686596 22.693960 22.696706 22.724273 22.776688 22.833897 31.532797 31.568353 41.542790 29.117046 22.044905 22.048574 15.956887 15.957756 15.953760 15.953266 15.957441 15.958387 15.958348 15.957926 15.955180 15.956108 15.955738 15.957470 15.955177 15.956686 15.952430 15.956620 15.955047 15.952729 15.956360 2.640389 1.791948 1.678789 1.381915 1.540148 1.582801 1.427344 1.535820 1.472253 1.594869 1.666446 1.597834 1.524809 1.467435 1.309663 1.507437 1.595696 1.526871 1.313543 1.449391 1.201058 1.245664 1.381845 1.158401 1.136594 1.296633 1.324270 1.143562 1.105312 1.235986 1.336218 1.305118 1.300036 1.347028 1.369778 1.251866 1.376214 1.468306 1.276301 1.335134 1.484517 1.232192 1.225066 1.327298 1.431807 1.422583 1.575787 1.418981 1.208273 1.359195 1.385192 1.579072 1.151675 2.284686 1.329991 1.542859 1.473637 2.039141 1.451497 1.557645 1.561216 1.320133 1.208834 1.246649 1.166710 1.291331 1.211067 1.136725 1.104873 1.230876 1.288647 1.257046 1.390636 1.589930 1.354057 1.315144 1.240990 1.355782 1.266653 1.185339 1.266515 1.390467 1.385572 1.264790 1.476191 1.241466 1.449224 1.318346 1.480199 1.392429 1.174739 1.303725 1.146173 1.867349 1.434570 1.446882 1.413532 1.654980 1.499320 1.717350 1.377862 1.506991 1.575267 1.552568 1.585109 1.311874 1.616267 1.441881 1.754714 1.489653 1.605544 1.612934 1.698354 1.841168 1.485469 1.897019 1.707137 1.545175 1.792827 1.738099 2.057391 2.081893 1.796281 1.710674 2.230821 2.082712 1.624354 1.851369 2.091389 1.902303 1.876296 1.961602 2.129528 1.951617 2.151681 2.190553 2.165457 2.054897 2.310358 2.101062 2.088422 2.264546 1.873486 2.523990 2.250118 2.354160 2.105674 2.205285 2.090856 2.164126 1.875390 1.963607 2.150248 1.989015 2.192714 2.229910 2.330430 1.874829 2.314607 2.496685 2.378112 2.282962 2.635361 2.627000 2.241638 2.042722 2.086653 2.367139 2.192441 2.677504 2.649877 2.500828 2.636449 2.528046 2.587161 2.694746 2.681487 2.857593 3.020398 2.899172 2.967620 2.926689 2.915708 2.843246 3.012825 2.990625 2.915343 2.789493 2.922535 2.995551 2.757446 2.928718 2.835660 2.927485 2.762942 2.737265 2.733215 2.711976 2.682679 2.706798 2.810939 2.777062 2.624733 2.705400 2.802038 2.818824 2.828510 3.004227 2.773393 2.819586 2.920365 2.992315 3.052941 2.954261 2.963380 3.109733 3.740085 3.267295 3.984077 5.106335 57.408787 57.417657 57.410524 57.411831 57.409477 57.414288 57.405419 57.411388 57.399454 57.407045 57.380931 57.390952 57.392212 57.384247 57.383825 57.399382 57.396034 57.388722 57.389360 80.071784 80.072508 105.844173 9.160147490124D+02 PT3575.500S 2018-03-25T17:54:56.000+02:00 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.165350 -0.135677 -0.488670 -0.067674 -0.067467 -0.059395 -0.526351 -0.452604 -0.460427 -0.582309 0.158047 -0.376378 -0.527917 0.120354 -0.520955 0.175480 0.179686 0.183687 -0.435824 -0.383746 -0.260340 -0.223254 0.211222 0.200505 0.206970 0.250232 0.185721 0.212697 0.198274 0.254369 0.207342 0.232194 0.234503 0.197983 0.212657 0.243214 0.221807 0.207120 0.227151 0.294906 0.237299 0.236048 0.222092 0.222780 0.00000 -9.93066 -9.92960 -9.92610 -9.92301 -9.91933 -9.91243 -9.90725 -9.90465 -9.90430 -9.90004 -9.89893 -9.89702 -9.89562 -9.89332 -9.89315 -9.89009 -9.88954 -0.94691 -0.89321 -0.85347 -0.76923 -0.75562 -0.72654 -0.71755 -0.68831 -0.68510 -0.66202 -0.65692 -0.63549 -0.58996 -0.58346 -0.55966 -0.55630 -0.54154 -0.51903 -0.50666 -0.48954 -0.47649 -0.46635 -0.44297 -0.43625 -0.42520 -0.41790 -0.41021 -0.40298 -0.40221 -0.39297 -0.38896 -0.38203 -0.37719 -0.37076 -0.36861 -0.36362 -0.35897 -0.34901 -0.34613 -0.33451 -0.32978 -0.32007 -0.31416 -0.31273 -0.31078 -0.30574 -0.29799 -0.28527 -0.28346 -0.28056 -0.27464 -0.26979 -0.23429 -0.19348 -0.19189 -0.17162 -0.16895 -0.06387 -0.03568 -0.00461 0.03230 0.04699 0.06897 0.07599 0.08095 0.09245 0.09944 0.10088 0.10662 0.11236 0.11745 0.12244 0.12364 0.12661 0.13002 0.13549 0.14021 0.14193 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24 H 1S 2S 25 H 1S 2S 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 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 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13255 0.85913 0.97920 0.85681 0.96675 1.10753 1.28884 0.35825 0.25142 0.40213 1.15939 0.83084 0.82600 0.79245 0.90350 0.92990 1.17764 0.06879 0.10068 0.33210 1.15910 0.83113 0.82022 0.75515 0.99305 1.01629 1.11630 0.19425 0.21881 0.38525 1.17434 0.81406 0.71767 0.60850 0.85100 0.85356 0.90501 0.02529 -0.00966 0.13319 1.17433 0.81405 0.71968 0.60483 0.88765 0.86100 0.86615 0.08137 0.03057 0.02589 1.17433 0.81396 0.72475 0.59894 0.87812 0.83940 0.88714 0.01381 0.03054 0.09009 1.17428 0.81409 0.72186 0.65261 0.85860 0.87616 0.92884 0.08983 0.14477 0.25092 1.17434 0.81410 0.72889 0.66394 0.80690 0.90099 0.92064 0.04372 0.14940 0.24863 1.17428 0.81422 0.72136 0.64230 0.90735 0.88061 0.87389 0.18062 0.14625 0.11556 1.17426 0.81410 0.72355 0.67957 0.89522 0.91457 0.87285 0.18789 0.18108 0.12490 1.17431 0.81384 0.74926 0.39251 0.90721 0.81810 0.85807 -0.03374 0.01577 0.14468 1.17434 0.81419 0.73219 0.63176 0.85268 0.84741 0.92430 0.07092 0.12628 0.20277 1.17426 0.81416 0.72429 0.65702 0.88967 0.87183 0.92095 0.15571 0.09122 0.21365 1.17424 0.81386 0.73749 0.43344 0.88624 0.89009 0.85342 -0.06131 0.02337 0.13783 1.17423 0.81416 0.72144 0.65196 0.88647 0.88540 0.91235 0.12541 0.15569 0.18346 1.17471 0.81386 0.79510 0.35532 0.65312 0.87113 0.90231 0.16460 0.02577 0.04903 1.17430 0.81382 0.74784 0.45360 0.91419 0.87508 0.83890 -0.04340 -0.07996 0.12952 1.17432 0.81390 0.75830 0.31135 0.82881 0.92815 0.83720 0.00525 0.00040 0.14811 1.17436 0.81403 0.74817 0.56084 0.89537 0.90463 0.81640 0.08324 0.20480 0.23117 1.17433 0.81414 0.74433 0.53859 0.89650 0.89992 0.83599 0.05729 0.18645 0.23054 1.17440 0.81416 0.75125 0.52567 0.91231 0.87848 0.81670 0.14976 0.02375 0.20955 1.17441 0.81417 0.75300 0.53123 0.90250 0.89146 0.80873 0.08981 0.09068 0.16910 0.51680 0.27313 0.51617 0.28585 0.50826 0.30044 0.51178 0.23356 0.51509 0.30726 0.51632 0.27025 0.51124 0.30048 0.51155 0.23174 0.51465 0.28125 0.50732 0.26977 0.50958 0.25329 0.51142 0.29595 0.51698 0.27050 0.50966 0.24473 0.50721 0.28067 0.51122 0.28214 0.51136 0.26226 0.49410 0.20667 0.51652 0.25212 0.51550 0.25545 0.51653 0.26567 0.51630 0.26457 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.202616 -0.121302 -0.489558 -0.072968 -0.065528 -0.051077 -0.511961 -0.451567 -0.456436 -0.568001 0.159975 -0.376853 -0.512749 0.111330 -0.510576 0.195040 0.176122 0.194202 -0.433012 -0.378075 -0.256012 -0.225091 0.210076 0.197986 0.191304 0.254663 0.177653 0.213431 0.188277 0.256702 0.204099 0.222910 0.237135 0.192629 0.212521 0.245616 0.212120 0.206641 0.226383 0.299230 0.231352 0.229053 0.217798 0.219137 0.00000 6.95788523e-01 1.20263607e+00 -1.17636514e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7685 3.0568 -2.9900 4.6273 -131.2438 -131.6480 -129.9041 15.3407 -8.1570 11.5680 -0.3118 -0.7160 1.0278 15.3407 -8.1570 11.5680 -0.4506 28.5887 -1.5077 -68.1683 45.7812 -3.6575 0.9492 -0.1102 -24.2621 7.7826 -8035.2681 -1959.8340 -707.4032 260.7421 -209.7397 160.5990 81.6225 25.2469 -0.8478 -1835.1078 -1546.5577 -445.9308 138.1171 -41.8284 -5.0247 0 -920.7267817 3.185E-9 6.387E-5 -0.2318363,-0.5323448,0.7641812,11.4054524,-6.064536,8.6004902 C01 [X(C19H22N2O1)] 0.6957885 1.2026361 -1.1763651 @ -0.000080203 0.000029901 0.000010238 -0.000023197 -0.000024095 0.000109658 -0.000018798 0.000050540 0.000224227 -0.000131050 -0.000009864 -0.000027066 -0.000022228 0.000102870 0.000028952 -0.000039637 -0.000150423 -0.000120942 0.000100627 0.000053109 0.000014722 0.000181557 0.000049316 -0.000005063 -0.000115857 -0.000026821 -0.000085319 0.000055953 -0.000025728 -0.000143718 -0.000021191 0.000000751 -0.000118016 -0.000112643 0.000142982 0.000050295 0.000130236 0.000160980 0.000157419 0.000062916 0.000007456 -0.000002969 0.000000779 0.000018941 0.000053251 0.000125354 -0.000221022 0.000015296 0.000020993 -0.000113188 -0.000055643 0.000003068 0.000114476 -0.000066296 -0.000072032 -0.000001564 0.000015488 -0.000044169 0.000013789 0.000016095 0.000021666 0.000077348 0.000037737 0.000033127 -0.000079052 -0.000049733 0.000009840 -0.000026104 0.000024190 -0.000004267 -0.000011418 0.000017389 -0.000007694 0.000041663 0.000042164 -0.000032669 0.000023577 0.000001254 0.000004722 -0.000013762 -0.000019375 -0.000010970 -0.000042849 0.000000555 -0.000061362 -0.000023318 -0.000038708 0.000027175 -0.000002869 -0.000013551 0.000021921 0.000025756 0.000008462 -0.000000103 0.000049021 0.000062625 -0.000031619 0.000003829 0.000022108 0.000009141 -0.000021321 -0.000060578 0.000006471 -0.000037624 -0.000007080 -0.000007109 -0.000007707 -0.000008272 -0.000039377 -0.000005762 -0.000062018 0.000002215 -0.000020568 0.000000883 0.000022181 0.000015801 -0.000018046 0.000044700 -0.000070872 -0.000028765 0.000012959 0.000029129 0.000013112 0.000026886 -0.000043516 -0.000017232 -0.000023757 -0.000024883 0.000001225 -0.000024556 -0.000006908 0.000021049 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278174 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24766.inp" -scrdir="/scratch/" chk=000278174-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 000278174 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 16 14 14 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000303 0.000073 0.015917 0.004683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.408013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.6721827008 264 616 264 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640282 0.000000 6.358210 3.777227 0.000000 3.596850 2.935973 4.584460 0.000000 4.176705 2.499049 5.378570 1.557061 0.000000 5.336238 1.492106 2.580305 2.548931 2.959111 0.000000 3.878052 2.483294 3.102430 1.548483 2.556558 1.550419 0.000000 5.532896 1.480137 5.002130 2.535856 1.548420 2.445905 2.924219 0.000000 3.597058 3.081209 5.861545 2.574104 1.549026 3.745117 3.170594 2.560576 0.000000 2.446047 4.366833 5.550672 1.554689 2.569733 3.940044 2.570159 3.926683 2.999236 0.000000 6.114470 2.433990 1.406031 3.910199 4.362332 1.506774 2.556602 3.756986 4.865017 5.125303 0.000000 7.078108 1.487186 4.160707 4.376902 3.838280 2.488206 3.829687 2.479212 4.345798 5.843679 2.775551 0.000000 2.448252 4.468198 6.640122 3.017691 2.579461 4.802599 3.778281 3.951490 1.553712 2.577807 5.883270 5.821404 0.000000 7.088998 2.823883 2.284156 5.030193 5.152463 2.580388 3.767412 4.284029 5.458368 6.287868 1.390974 2.486708 6.630866 0.000000 7.505131 2.503399 3.716349 5.293165 4.962769 3.055437 4.349922 3.829334 5.178276 6.647638 2.525968 1.547212 6.553347 1.506813 0.000000 1.260253 4.723038 6.047335 2.559598 2.974391 4.567610 3.195083 4.406408 2.550350 1.529111 5.578728 6.188199 1.526126 6.560317 6.821040 0.000000 7.860610 4.241453 2.291576 6.151504 6.464174 3.754791 4.734495 5.700605 6.700615 7.277726 2.287683 3.895660 7.740809 1.449511 2.695182 7.515386 0.000000 7.438382 4.670642 1.402649 5.906265 6.558309 3.738342 4.401180 6.039264 6.893154 6.867634 2.285912 4.700827 7.726248 2.325967 3.812275 7.219240 1.443486 0.000000 9.076709 5.439870 3.625641 7.531284 7.745954 5.128611 6.122748 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3.792591 2.533493 3.666294 4.197928 4.964135 0.000000 6.205174 2.161306 5.234018 2.819618 2.188046 2.723498 3.339826 1.123174 3.516820 4.258135 4.070537 2.844959 4.758830 4.683133 4.308180 5.048178 6.063162 6.321107 7.289579 7.679902 8.481665 8.650803 2.595388 2.423763 2.448919 4.055652 4.132293 1.794959 0.000000 3.697324 2.696168 5.177244 2.883194 2.177885 3.347093 2.897486 2.747038 1.104609 3.449738 4.193487 3.892507 2.194520 4.658519 4.436894 2.897357 5.825433 6.079174 6.938687 7.329245 8.042554 8.212134 3.892429 3.081681 4.240844 2.354960 3.922609 2.974071 3.814391 0.000000 4.504050 3.512008 6.697953 3.524599 2.182632 4.488130 4.167186 2.816342 1.107260 3.987640 5.579588 4.521746 2.181930 5.976512 5.424593 3.492757 7.278595 7.646077 8.359185 8.956030 9.560120 9.823906 4.325467 2.470856 5.119760 3.929032 5.209688 2.542780 3.772112 1.772141 0.000000 3.083588 5.010709 6.513476 2.180004 2.855502 4.719866 3.508871 4.267457 3.418264 1.110622 6.025028 6.448515 2.875687 7.175527 7.419416 2.144492 8.236801 7.859280 9.615655 8.922528 10.494065 10.187143 2.423089 2.665320 4.815119 3.868272 3.743718 4.985342 4.439831 4.128085 4.219711 0.000000 2.562502 4.971021 5.374953 2.213317 3.537033 4.231565 2.764518 4.740005 3.990916 1.104769 5.232517 6.418988 3.507733 6.500429 7.087252 2.157778 7.320183 6.699162 8.696788 7.595353 9.395252 8.910755 2.579458 3.855601 4.428680 3.046493 2.547149 5.653225 4.976779 4.263396 5.027611 1.789642 0.000000 7.748371 2.162814 4.289529 4.698656 4.314449 2.739542 4.217726 2.866360 5.117222 6.238376 3.027106 1.120227 6.561782 2.850403 2.186983 6.814430 4.132325 4.843155 5.081297 6.187381 6.356127 6.824227 4.660160 4.974128 2.667639 4.697145 4.892751 3.122290 2.782236 4.798405 5.324983 6.764129 6.742294 0.000000 7.467802 2.106094 5.230578 4.884111 4.003973 3.417049 4.587997 2.599802 4.348187 6.297179 3.835498 1.105641 5.893258 3.441318 2.187924 6.515161 4.807551 5.725121 5.614527 7.105734 6.998584 7.639667 5.154734 4.655985 3.783433 4.746972 5.523451 2.262433 3.045651 3.996923 4.246003 6.797182 7.009195 1.794450 0.000000 2.569647 5.103901 7.130380 4.000366 3.540243 5.507651 4.509587 4.762351 2.212668 3.507495 6.411001 6.368937 1.103560 7.028935 6.921425 2.155631 8.056734 8.095118 9.156714 9.190458 10.127755 10.142842 5.021275 3.874239 6.278197 3.898544 5.247531 4.905762 5.673155 2.504661 2.576633 3.868880 4.299889 7.221157 6.380496 0.000000 3.078807 5.119146 7.525839 3.453941 2.881982 5.514687 4.531352 4.308896 2.183508 2.883321 6.730048 6.442060 1.111206 7.506876 7.342626 2.141676 8.682419 8.671612 9.902923 9.845767 10.936652 10.911260 4.220570 2.705036 6.002732 4.341795 5.247600 4.479985 4.967324 3.096899 2.462750 2.737817 3.870063 7.096935 6.417162 1.788660 0.000000 8.611630 3.446466 4.393945 6.283575 5.914389 3.979224 5.369911 4.646138 6.191170 7.686913 3.350468 2.179755 7.608451 2.170195 1.108046 7.911419 2.967749 4.247327 3.331480 5.428505 4.718255 5.598910 6.539685 6.779168 4.388830 5.418288 6.001156 4.700103 4.975766 5.489638 6.345795 8.422163 8.118397 2.430328 2.586168 7.976291 8.359495 0.000000 7.314083 2.857130 4.279868 5.558002 5.079592 3.613812 4.646733 4.114140 4.958431 6.779382 3.148533 2.181942 6.292416 2.164107 1.108140 6.702688 3.150666 4.303758 3.705608 5.547220 5.071564 5.843525 6.098216 6.041470 4.415130 4.376563 5.430337 4.115412 4.816359 4.102293 5.106890 7.579144 7.282608 3.090236 2.437420 6.494384 7.131349 1.782568 0.000000 6.016337 4.269106 1.017183 4.399750 5.451285 2.884388 2.981465 5.305765 6.008736 5.175373 2.161957 4.882038 6.594137 3.260790 4.634610 5.788396 3.275503 2.158100 4.553829 2.917697 4.938629 4.283348 4.533848 6.375529 3.130102 3.256011 2.384437 6.268233 5.464421 5.430869 6.943948 6.126868 4.817875 4.960421 5.946938 7.133789 7.440214 5.354601 5.180633 0.000000 9.593313 5.597542 4.482465 7.982116 7.990865 5.568322 6.666783 7.029508 8.047417 9.162067 4.260714 4.786708 9.211224 2.987977 3.285887 9.236944 2.190894 3.467588 1.096005 3.980036 2.179407 3.462135 8.347571 9.008096 6.115012 6.463670 6.974639 7.273664 7.448434 7.109780 8.397191 10.096226 9.327416 5.057824 5.368581 9.389455 10.153320 2.925394 3.420791 5.460882 0.000000 8.262953 6.639221 2.898824 7.231543 8.187581 5.474784 5.746235 7.899654 8.536107 7.899279 4.221298 6.832787 9.101240 4.517627 6.006691 8.297571 3.499011 2.194519 3.979995 1.095918 3.466547 2.185473 7.408835 9.172320 5.754390 5.731214 5.184912 8.740122 8.103353 7.764052 9.412995 8.899945 7.438350 6.888407 7.882557 9.442568 10.049523 6.391381 6.453811 2.875585 5.075913 0.000000 10.770088 7.598130 5.276376 9.529655 9.851857 7.183256 8.054974 9.067347 9.921309 10.539899 5.696139 7.013071 10.885740 4.789264 5.576751 10.638724 3.433210 3.895890 2.172305 3.452640 1.095832 2.181066 9.860533 10.907941 7.658880 7.825036 8.055612 9.479720 9.431622 8.944674 10.432441 11.551698 10.467290 7.177826 7.737870 11.024446 11.894715 5.328933 5.746525 6.029797 2.507117 4.357630 0.000000 10.213125 8.001279 4.700409 9.231131 9.932042 7.148853 7.698839 9.414451 10.120942 10.025140 5.682513 7.803833 10.840598 5.347305 6.599372 10.251150 3.930785 3.410538 3.452491 2.170892 2.183824 1.095776 9.485560 10.976240 7.521518 7.539384 7.361780 10.071966 9.695151 9.208916 10.851418 11.058036 9.695003 7.893356 8.734223 11.046964 11.851893 6.655771 6.911288 5.075371 4.354490 2.511171 2.497967 0.000000 C19H22N2O 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,9,13,15,12,10,7,8,5,4,16,17,14,18,6,11,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s4s6;s2s5;s5;s4;s3s6;s2;s9;s11;s12s14;s1s10s13;s14;s3s17;s17;s18;s19;s20s21;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5811852 0.1543025 0.1350295 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= 15576 NPrTT= 79134 LenC2= 13679 LenP2D= 43736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.03D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.347207881770 -920.388539919186 -0.041332037416 -920.627981684565 -0.239441765379 -920.589745584131 0.038236100434 -920.718372322548 -0.128626738416 -920.725436758477 -0.007064435929 -920.726422654976 -0.000985896499 -920.726567711110 -0.000145056134 -920.726576285985 -0.000008574875 -920.726791277275 -0.000214991290 -920.726791459705 -0.000000182430 -920.726791834830 -0.000000375126 -920.726792141214 -0.000000306384 -920.726792184444 -0.000000043229 -920.726792188113 -0.000000003669 -920.726792188370 -0.000000000256 -920.726792188370 -0.000000000001 -920.726792188371 0.000000000000 -920.726792188 18 9.160146679251e+02 -5.690253175819e+03 2.078839533005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135319. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.40D+02 9.17D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.10D+02 1.56D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.69D-01 5.79D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.52D-04 8.46D-04. 79 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.33D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.73D-12 7.93D-08. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.49D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 614 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.716 16.981 209.217 -20.883 14.136 154.057 445.649 29.971 397.050 -65.170 41.418 292.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4985S 2018-03-25T18:15:53.000+02:00 -18.75277 -14.03664 -13.99534 -9.98622 -9.94420 -9.93066 -9.92960 -9.92610 -9.92301 -9.91933 -9.91244 -9.90725 -9.90465 -9.90430 -9.90004 -9.89893 -9.89701 -9.89562 -9.89333 -9.89315 -9.89009 -9.88954 -0.94691 -0.89321 -0.85347 -0.76923 -0.75562 -0.72654 -0.71755 -0.68831 -0.68510 -0.66202 -0.65692 -0.63549 -0.58996 -0.58346 -0.55966 -0.55629 -0.54154 -0.51903 -0.50666 -0.48954 -0.47649 -0.46635 -0.44297 -0.43625 -0.42520 -0.41790 -0.41021 -0.40298 -0.40221 -0.39297 -0.38896 -0.38203 -0.37719 -0.37076 -0.36861 -0.36362 -0.35897 -0.34901 -0.34613 -0.33451 -0.32978 -0.32007 -0.31416 -0.31273 -0.31078 -0.30574 -0.29799 -0.28527 -0.28346 -0.28056 -0.27464 -0.26979 -0.23429 -0.19348 -0.19189 -0.17161 -0.16895 -0.06387 -0.03568 -0.00461 0.03230 0.04699 0.06897 0.07599 0.08095 0.09245 0.09944 0.10088 0.10661 0.11236 0.11745 0.12244 0.12364 0.12661 0.13002 0.13549 0.14021 0.14193 0.15118 0.15420 0.15743 0.16275 0.16583 0.16917 0.17660 0.17994 0.18165 0.18704 0.19118 0.19240 0.19578 0.20066 0.20799 0.21370 0.21494 0.22157 0.22622 0.22941 0.23554 0.23985 0.24227 0.24469 0.25768 0.26843 0.27598 0.28328 0.28532 0.28864 0.29356 0.30534 0.31212 0.31645 0.32071 0.32677 0.33353 0.33665 0.34407 0.34935 0.35455 0.36119 0.36751 0.36897 0.37807 0.38122 0.38506 0.39182 0.39511 0.39806 0.40154 0.40963 0.41159 0.41579 0.42644 0.42951 0.43563 0.44807 0.45743 0.46051 0.47080 0.47867 0.48554 0.48764 0.49586 0.50917 0.51208 0.51352 0.51691 0.52636 0.53025 0.55140 0.56882 0.57428 0.58537 0.58730 0.60498 0.61105 0.62456 0.62607 0.63169 0.64179 0.65341 0.68714 0.70526 0.71551 0.72655 0.74818 0.76694 0.78913 0.80253 0.82019 0.83255 0.83974 0.85249 0.86255 0.86768 0.87438 0.88597 0.90956 0.92225 0.92776 0.94250 0.94581 0.96656 0.97860 0.98384 0.99285 1.00190 1.01588 1.01928 1.05029 1.07498 1.08222 1.08442 1.10220 1.11676 1.13278 1.13396 1.13930 1.15337 1.16183 1.17318 1.18002 1.20535 1.20658 1.22223 1.24307 1.24337 1.26683 1.29517 1.30092 1.31017 1.37708 1.42502 1.44781 1.47097 1.49358 1.52052 1.55168 1.65504 1.67553 22.35622 22.43133 22.50015 22.54080 22.56958 22.58258 22.58817 22.60848 22.62291 22.63777 22.64853 22.67762 22.68246 22.68660 22.69396 22.69671 22.72427 22.77669 22.83390 31.53280 31.56835 41.54279 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.202612 -0.121335 -0.489573 -0.073066 -0.065611 -0.051063 -0.511877 -0.451530 -0.456381 -0.567944 0.159966 -0.376818 -0.512721 0.111365 -0.510576 0.195003 0.176149 0.194164 -0.433017 -0.378051 -0.256018 -0.225091 0.210086 0.197997 0.191290 0.254643 0.177644 0.213428 0.188265 0.256695 0.204098 0.222908 0.237126 0.192615 0.212529 0.245609 0.212117 0.206636 0.226375 0.299234 0.231354 0.229051 0.217799 0.219138 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 O N N C C C C C C C C C C C C C C C C C C C -0.202612 -0.121335 -0.190339 0.137021 0.132386 0.140227 -0.079590 -0.049838 0.004411 -0.107909 0.159966 0.028325 -0.054995 0.111365 -0.077565 0.195003 0.176149 0.194164 -0.201663 -0.148999 -0.038219 -0.005953 0.00000 7.00959885e-01 1.17095821e+00 -1.20490067e+00 2.80715656e+02 1.69808334e+01 2.09216517e+02 -2.08825167e+01 1.41356934e+01 1.54056615e+02 -9.6054 -0.0005 -0.0005 -0.0003 1.4606 11.9017 30.8305 47.2448 63.5687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8188 47.2281 63.5678 89.2115 124.3417 139.7388 156.1607 198.2416 206.8996 228.2826 261.2621 278.1669 309.5338 321.9706 336.3927 355.5375 382.2765 409.7645 427.4973 440.2912 475.9830 484.3129 487.1483 505.5694 520.4922 542.8979 565.6155 577.7618 589.1405 632.4036 661.4269 703.3383 713.1151 725.0441 739.7407 747.1809 754.4131 764.1757 798.9198 840.7609 847.1305 851.8025 873.0185 891.1533 926.6208 927.7861 929.8292 958.8320 967.3234 975.1869 999.5680 1007.2656 1011.3314 1027.1622 1044.2792 1055.2235 1067.1445 1083.3332 1100.3434 1108.9284 1124.1196 1129.6379 1140.7479 1158.2162 1168.5460 1182.6476 1186.7365 1201.4516 1214.6276 1220.7833 1235.6189 1237.3379 1244.5352 1263.6326 1266.3397 1272.5554 1285.3670 1291.9039 1301.2024 1311.3621 1322.0148 1328.1677 1333.1653 1334.7369 1344.7228 1357.4942 1362.5294 1369.6455 1390.8627 1409.7532 1438.9164 1442.2333 1448.6965 1452.0456 1457.7267 1460.9482 1472.7890 1478.0379 1481.2500 1491.0810 1580.8818 1601.8097 1633.7220 1634.4806 2745.5078 2820.9339 2857.1542 2946.9625 2958.3473 2962.1965 2971.8566 2972.0140 2980.5430 2995.9065 3020.4550 3021.7291 3034.0508 3050.2294 3057.7123 3059.1344 3073.1678 3121.2525 3128.7654 3142.7324 3160.8714 3611.1972 5.7799 4.5663 6.5881 3.7870 4.2344 3.1283 2.9159 2.6215 3.4407 3.6540 3.2317 3.6237 3.3085 3.7456 2.6852 2.2538 3.7800 2.3351 2.8574 3.4642 3.3608 1.3757 2.6429 2.4384 3.7594 3.9443 5.5091 3.5422 4.1135 3.2064 4.7693 3.6551 3.6105 3.6497 3.0029 1.3592 3.4457 2.7592 2.0711 2.4016 1.5428 2.4232 3.2310 2.0759 1.4504 2.1370 2.8140 2.0196 1.2999 2.1725 2.2700 2.1061 2.0355 1.9968 2.0757 1.8534 2.0571 1.6360 2.4931 1.9691 2.2228 2.3349 1.7968 1.5803 1.2823 1.5140 1.5390 1.3049 1.5610 1.4200 2.1243 1.3373 1.6165 1.4938 1.4030 1.3960 1.4219 1.9004 1.5648 1.4037 1.4042 1.5236 1.6030 1.4932 1.6095 1.5733 1.6872 1.7837 1.4486 3.7477 1.1059 2.9977 1.0863 1.1250 1.1042 1.1054 2.0669 1.6812 2.9624 1.0832 6.6397 7.6004 7.1010 9.2568 1.0772 1.0706 1.0708 1.0802 1.0746 1.0712 1.0620 1.0681 1.0638 1.0637 1.0933 1.0937 1.0899 1.0988 1.0964 1.0977 1.0965 1.0847 1.0890 1.0951 1.1001 1.0801 0.0032 0.0060 0.0157 0.0178 0.0386 0.0360 0.0419 0.0607 0.0868 0.1122 0.1300 0.1652 0.1868 0.2288 0.1790 0.1679 0.3255 0.2310 0.3077 0.3957 0.4486 0.1901 0.3695 0.3672 0.6001 0.6849 1.0384 0.6967 0.8412 0.7555 1.2293 1.0653 1.0818 1.1304 0.9682 0.4471 1.1554 0.9493 0.7789 1.0002 0.6523 1.0359 1.4509 0.9713 0.7338 1.0838 1.4335 1.0939 0.7167 1.2173 1.3363 1.2590 1.2266 1.2412 1.3337 1.2160 1.3802 1.1313 1.7785 1.4267 1.6549 1.7555 1.3776 1.2491 1.0317 1.2477 1.2770 1.1098 1.3569 1.2469 1.9109 1.2063 1.4752 1.4053 1.3256 1.3320 1.3841 1.8687 1.5610 1.4222 1.4459 1.5835 1.6786 1.5673 1.7147 1.7082 1.8454 1.9714 1.6511 4.3883 1.3491 3.6738 1.3432 1.3975 1.3824 1.3900 2.6416 2.1640 3.8296 1.4189 9.7768 11.4897 11.1668 14.5704 4.7840 5.0194 5.1502 5.5272 5.5413 5.5381 5.5260 5.5583 5.5678 5.6249 5.8766 5.8840 5.9115 6.0232 6.0399 6.0523 6.1015 6.2259 6.2811 6.3726 6.4758 8.2986 1.1161 1.0338 3.0107 0.6993 0.9146 0.3673 3.2968 1.5695 0.5479 1.3069 0.9012 2.3353 2.3716 0.6652 0.6325 0.7356 0.4125 3.2018 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