Gaussian 09 GINC-KIMIK2031 CBGUSER 000181848 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 374.2384999999997 0 1 AuxInfo=1/0/N:26,27,28,29,20,17,15,21,22,25,12,10,11,23,9,8,14,16,19,13,18,24,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:50OOOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s9;s1s8;s9;s11;s4s11;s10;s5s13s16;s2s14;s12s17;s7s15;s12;s3s19s22;s1s6s14;s2s3;s7;s7;s4;s5;s15;s15;s17;s20;s21;s21;s22;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10543.inp" -scrdir="/scratch/" chk=000181848.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 000181848 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 19 20 21 21 22 22 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 24 19 25 23 25 16 28 18 29 24 21 26 27 9 10 13 12 14 11 17 15 16 20 22 18 19 24 21 30 31 18 20 32 23 33 34 35 23 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3844 1.4191 1.3718 1.4729 1.3907 1.461 1.3718 1.4515 1.378 1.4538 1.2026 1.5005 1.4936 1.4945 1.4394 1.4161 1.4208 1.4127 1.442 1.4208 1.4461 1.5026 1.4017 1.4428 1.4329 1.3943 1.3772 1.463 1.5422 1.1119 1.1113 1.4346 1.3598 1.0945 1.4426 1.0907 1.1104 1.1122 1.3639 1.0884 1.0986 1.0986 1.1017 1.0997 1.1014 1.1016 1.1018 1.0995 1.0949 1.0961 1.0957 1.0948 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 23 16 18 21 21 26 9 9 10 8 8 12 8 8 11 10 10 15 9 9 20 1 1 8 9 9 19 11 11 11 21 21 30 4 4 11 10 10 20 5 5 13 2 2 14 12 12 17 7 7 7 15 15 34 12 12 23 3 3 19 1 1 6 2 2 2 3 3 37 7 7 7 39 39 40 7 7 7 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 24 25 25 28 29 26 27 27 10 13 13 12 14 14 11 17 17 15 16 16 20 22 22 8 18 18 19 24 24 21 30 31 30 31 31 11 18 18 20 32 32 13 16 16 14 23 23 17 33 33 15 34 35 34 35 35 23 36 36 19 22 22 6 14 14 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 122.2095 106.7024 106.2724 119.2114 117.8453 111.1578 110.3152 110.0155 120.6822 119.8647 119.4531 119.7771 118.6181 121.6048 119.755 118.0275 122.2174 121.166 119.6546 119.179 118.7755 120.9877 120.2367 121.1316 117.1396 121.7288 116.2345 120.5658 123.1997 110.7784 110.1851 110.7364 109.9294 109.9257 105.1427 113.0369 125.6236 121.3374 121.4331 117.7879 120.779 127.1885 114.7405 118.0693 128.6958 109.6965 121.6078 121.3045 117.8385 120.8571 108.9149 113.6232 108.6241 109.7417 109.4197 106.4314 116.6267 120.9494 122.4239 109.5461 127.5154 122.9385 111.6821 117.6094 130.7085 107.7827 107.528 107.5282 108.2879 108.293 117.0865 109.0842 114.8917 108.9852 108.1617 107.0486 108.3893 109.0226 108.9378 114.9786 106.9357 108.4467 108.2253 110.3059 109.8409 101.5242 111.1197 111.841 111.819 101.5321 110.2885 110.0594 111.9259 111.8492 110.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 25 25 19 19 19 25 25 23 23 23 28 28 16 16 16 29 29 18 18 18 26 26 26 27 27 27 21 21 21 27 27 27 21 21 21 26 26 26 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 12 12 8 8 17 17 8 8 11 11 10 10 10 16 16 16 10 10 15 15 9 9 22 22 9 9 20 20 1 1 8 8 9 9 24 24 9 9 19 19 11 11 11 30 30 30 31 31 31 4 4 11 11 10 10 32 32 2 2 14 14 12 12 36 36 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 13 13 24 24 19 19 25 25 25 23 23 25 25 25 16 16 28 28 28 18 18 29 29 29 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 15 15 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 24 24 24 24 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 8 18 6 14 14 23 3 37 38 19 22 2 37 38 11 18 45 46 47 13 16 48 49 50 15 34 35 15 34 35 39 40 41 39 40 41 42 43 44 42 43 44 12 14 12 14 11 17 11 17 1 18 1 18 20 22 20 22 19 24 19 24 15 16 15 16 20 32 20 32 21 30 31 21 30 31 4 18 4 18 17 33 17 33 23 36 23 36 5 16 5 16 2 23 2 23 1 6 1 6 7 34 35 7 34 35 7 34 35 5 13 5 13 12 33 12 33 3 22 3 22 3 19 3 19 0.2653 -179.7645 179.6752 -0.3685 -179.9799 0.0344 -0.0612 -116.605 116.4885 -0.0443 179.9633 0.0645 116.1113 -115.9851 -174.6001 5.9314 58.1707 -64.6462 176.8751 3.4688 -177.0076 178.4387 59.6398 -62.95 -76.1815 46.4744 164.7164 161.4988 -75.8453 42.3968 60.1669 -61.4434 176.7252 -177.3401 61.0496 -60.7817 -61.341 -177.7038 60.6542 175.6699 59.3071 -62.3349 -0.0787 179.9145 179.8669 -0.1399 -179.8592 0.102 0.195 -179.8438 0.0004 -179.9685 179.9466 -0.0222 0.0179 179.9764 -179.9751 -0.0166 -179.9646 0.0266 0.0285 -179.9803 179.7986 -0.4397 -0.1609 179.6008 -0.0681 179.9236 179.8921 -0.1162 83.5835 -154.5513 -38.6526 -96.1793 25.6859 141.5846 -178.9766 0.5175 0.7899 -179.716 0.0164 179.9936 -179.9424 0.0348 0.0013 -179.973 179.9592 -0.0152 -0.3705 -179.8802 179.5995 0.0898 179.9898 -0.0261 -0.0012 179.983 0.2193 -179.8343 -179.7901 0.1562 -161.6694 73.3696 -43.0652 76.3156 -48.6454 -165.0802 -38.9613 -163.9223 79.6429 -0.4835 179.0864 -179.9108 -0.3408 0.009 -179.9674 -179.9824 0.0411 0.0063 179.9992 -179.9806 0.0123 179.9927 0.0011 -0.0334 179.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19018 LenP2D= 58169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.62D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00170 0.00221 0.00381 0.00443 0.00548 0.00563 0.00660 0.01016 0.01071 0.01416 0.01463 0.01637 0.01645 0.01701 0.01708 0.01737 0.01778 0.01849 0.01873 0.01906 0.01934 0.01953 0.01968 0.02000 0.02011 0.02026 0.02034 0.02109 0.02176 0.02239 0.02276 0.04203 0.04308 0.04795 0.05386 0.05420 0.06802 0.06895 0.07224 0.07287 0.07377 0.09155 0.09209 0.09872 0.10053 0.10098 0.10645 0.10667 0.11504 0.11786 0.12613 0.12800 0.15122 0.15839 0.15904 0.15967 0.15997 0.16001 0.16006 0.16007 0.16026 0.16043 0.16055 0.16082 0.16165 0.16368 0.16494 0.17544 0.19056 0.21583 0.22555 0.22780 0.23553 0.24307 0.24421 0.24640 0.24820 0.24864 0.24916 0.24980 0.24989 0.24998 0.25062 0.25136 0.25272 0.26692 0.27759 0.28469 0.29161 0.31947 0.32263 0.32405 0.32510 0.32601 0.32679 0.32912 0.33300 0.33439 0.33489 0.33518 0.33593 0.33623 0.33722 0.33827 0.33837 0.33899 0.34062 0.34126 0.34181 0.34223 0.34263 0.34380 0.34440 0.34712 0.34881 0.35062 0.35364 0.36573 0.37004 0.37212 0.37509 0.37719 0.38330 0.38561 0.39217 0.39661 0.40444 0.41281 0.41878 0.42073 0.43677 0.44899 0.45584 0.46788 0.47701 0.48026 0.48578 0.50730 0.51238 0.52036 0.64378 0.77092 0.99990 RFO step: Lambda=-1.38226269D-08. 1 2 3 0.00084278 0.00000117 0.00000000 0.00000107 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.66710 2.72358 2.65175 2.81938 2.67358 2.80438 2.64880 2.79295 2.63982 2.80109 2.35202 2.80271 2.79262 2.79323 2.72133 2.71903 2.68680 2.72059 2.73632 2.70771 2.73255 2.86901 2.67717 2.72626 2.70881 2.66587 2.65166 2.77730 2.93512 2.08225 2.08771 2.72096 2.61798 2.06672 2.68277 2.07055 2.11602 2.09160 2.61921 2.06579 2.08357 2.08454 2.08412 2.11718 2.08783 2.08770 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0.00000 -0.00002 0.00000 -0.00001 2.66707 2.72370 2.65174 2.81941 2.67358 2.80437 2.64877 2.79293 2.63985 2.80110 2.35197 2.80270 2.79260 2.79322 2.72134 2.71903 2.68680 2.72058 2.73632 2.70771 2.73258 2.86904 2.67720 2.72627 2.70880 2.66587 2.65166 2.77728 2.93512 2.08224 2.08771 2.72096 2.61797 2.06672 2.68277 2.07055 2.11603 2.09160 2.61921 2.06578 2.08356 2.08453 2.08413 2.11718 2.08783 2.08771 2.08841 2.11693 2.09019 2.07878 2.08222 2.08123 2.08886 2.07740 2.14865 1.84930 1.84582 2.10398 2.09795 1.97573 1.94989 1.94609 2.11745 2.08187 2.08367 2.08597 2.08793 2.10929 2.09174 2.05079 2.14065 2.12237 2.07927 2.08141 2.06865 2.09564 2.11889 2.10874 2.04808 2.12575 2.04316 2.12045 2.11955 1.95124 1.89394 1.94198 1.90873 1.88520 1.88135 2.01912 2.13750 2.12459 2.12247 2.07776 2.08296 2.18232 2.03594 2.06122 2.23670 1.92766 2.11881 2.12092 2.06586 2.09639 1.96386 1.95783 1.87540 1.89547 1.89915 1.86892 2.05716 2.10910 2.11693 1.92491 2.21599 2.14226 2.03390 2.01778 2.23149 1.87682 1.89583 1.89558 1.90851 1.90861 1.97589 1.92673 1.97270 1.90923 1.88571 1.87953 1.88725 1.91442 1.91395 1.98078 1.88550 1.88387 1.88271 1.93833 1.93249 1.82203 1.91558 1.91765 1.93626 1.82196 1.93280 1.93458 1.92477 1.93726 1.91129 0.05051 -3.12802 3.11139 -0.03553 -3.13402 0.01366 -0.02122 -2.08487 2.04241 -0.01285 3.13643 0.02082 2.07627 -2.03438 -2.47819 0.72972 0.71187 -1.42096 2.77751 0.70157 -2.53463 2.84709 0.77584 -1.34918 -1.17034 0.97318 3.02269 2.89851 -1.24115 0.80836 1.04767 -1.06656 3.11289 -3.01918 1.14977 -0.95397 -0.98537 -3.05334 1.12314 3.06751 0.99954 -1.10716 0.01557 -3.12606 3.13624 -0.00539 3.13702 -0.00616 0.01637 -3.12682 -0.02827 -3.13125 3.09282 -0.01017 -0.01250 3.13330 3.12913 -0.00825 -3.13085 0.01884 0.01071 -3.12279 -3.13300 -0.00900 0.01027 3.13427 -0.00634 3.13526 3.13361 -0.00798 1.49242 -2.68421 -0.61713 -1.63156 0.47500 2.54208 -3.08060 -0.00479 0.04382 3.11963 0.00030 -3.13736 3.13763 -0.00003 0.00031 3.14020 -3.13695 0.00294 -0.06186 -3.10759 3.04241 -0.00332 -3.14052 -0.00561 -0.00702 3.12789 0.00086 3.13641 -3.13228 0.00327 -2.97170 1.13334 -0.89537 1.21357 -0.96457 -2.99329 -0.82946 -3.00761 1.24686 0.02850 3.08229 -3.04283 0.01097 0.00933 -3.13626 -3.13227 0.00532 -0.00057 3.13373 -3.13655 -0.00226 3.13798 0.00495 -0.00190 -3.13493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.007255 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.415435e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 19 20 21 21 22 22 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 24 19 25 23 25 16 28 18 29 24 21 26 27 9 10 13 12 14 11 17 15 16 20 22 18 19 24 21 30 31 18 20 32 23 33 34 35 23 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4114 1.4413 1.4032 1.492 1.4148 1.484 1.4017 1.478 1.3969 1.4823 1.2446 1.4831 1.4778 1.4781 1.4401 1.4388 1.4218 1.4397 1.448 1.4329 1.446 1.5182 1.4167 1.4427 1.4334 1.4107 1.4032 1.4697 1.5532 1.1019 1.1048 1.4399 1.3854 1.0937 1.4197 1.0957 1.1197 1.1068 1.386 1.0932 1.1026 1.1031 1.1029 1.1204 1.1048 1.1048 1.1051 1.1202 1.1061 1.1 1.1019 1.1014 1.1053 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 19 23 16 18 21 21 26 9 9 10 8 8 12 8 8 11 10 10 15 9 9 20 1 1 8 9 9 19 11 11 11 21 21 30 4 4 11 10 10 20 5 5 13 2 2 14 12 12 17 7 7 7 15 15 34 12 12 23 3 3 19 1 1 6 2 2 2 3 3 37 7 7 7 39 39 40 7 7 7 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 24 25 25 28 29 26 27 27 10 13 13 12 14 14 11 17 17 15 16 16 20 22 22 8 18 18 19 24 24 21 30 31 30 31 31 11 18 18 20 32 32 13 16 16 14 23 23 17 33 33 15 34 35 34 35 35 23 36 36 19 22 22 6 14 14 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 123.108 105.9566 105.7565 120.5485 120.2115 113.2035 111.7228 111.5012 121.3205 119.2824 119.3863 119.5173 119.6293 120.8535 119.8471 117.5024 122.6504 121.6045 119.133 119.2549 118.5251 120.0712 121.4033 120.8218 117.347 121.7961 117.0642 121.4916 121.4425 111.7996 108.5138 111.2687 109.3611 108.0117 107.7948 115.686 122.4696 121.7312 121.6088 119.0472 119.3441 125.0435 116.6451 118.0989 128.1532 110.4465 121.3994 121.5192 118.3664 120.114 112.5193 112.1757 107.4516 108.606 108.8125 107.0812 117.8667 120.8409 121.2924 110.2897 126.9666 122.7422 116.5347 115.6123 127.8522 107.5353 108.6241 108.6098 109.3494 109.355 113.2071 110.3947 113.026 109.3904 108.0434 107.6898 108.1312 109.6891 109.6599 113.4894 108.0323 107.9387 107.871 111.0579 110.7236 104.392 109.7551 109.8756 110.9396 104.3897 110.7484 110.8398 110.2846 110.9958 109.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 13 13 25 25 19 19 19 25 25 23 23 23 28 28 16 16 16 29 29 18 18 18 26 26 26 27 27 27 21 21 21 27 27 27 21 21 21 26 26 26 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 12 12 8 8 17 17 8 8 11 11 10 10 10 16 16 16 10 10 15 15 9 9 22 22 9 9 20 20 1 1 8 8 9 9 24 24 9 9 19 19 11 11 11 30 30 30 31 31 31 4 4 11 11 10 10 32 32 2 2 14 14 12 12 36 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 13 13 24 24 19 19 25 25 25 23 23 25 25 25 16 16 28 28 28 18 18 29 29 29 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 15 15 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 24 24 24 24 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 8 18 6 14 14 23 3 37 38 19 22 2 37 38 11 18 45 46 47 13 16 48 49 50 15 34 35 15 34 35 39 40 41 39 40 41 42 43 44 42 43 44 12 14 12 14 11 17 11 17 1 18 1 18 20 22 20 22 19 24 19 24 15 16 15 16 20 32 20 32 21 30 31 21 30 31 4 18 4 18 17 33 17 33 23 36 23 36 5 16 5 16 2 23 2 23 1 6 1 6 7 34 35 7 34 35 7 34 35 5 13 5 13 12 33 12 33 3 22 3 22 3 19 3 2.8954 -179.2218 178.2727 -2.0324 -179.5644 0.7843 -1.2186 -119.4584 117.02 -0.7377 179.7034 1.1954 118.9658 -116.5611 -141.9804 41.827 40.7876 -81.4149 159.1412 40.1118 -145.3049 163.0098 44.3291 -77.4219 -67.0746 55.7438 173.1716 166.052 -71.1296 46.2982 60.0093 -61.127 178.3386 -173.0005 65.8632 -54.6712 -56.4525 -174.9401 64.3576 175.7562 57.2687 -63.4337 0.894 -179.1086 179.6952 -0.3074 179.7385 -0.3551 0.9385 -179.1552 -1.6235 -179.4108 177.2012 -0.5861 -0.717 179.5234 179.2856 -0.4739 -179.3828 1.0833 0.6146 -178.9193 -179.5042 -0.5126 0.5945 179.5861 -0.3625 179.6395 179.541 -0.457 85.5287 -153.7758 -35.3389 -93.4617 27.2338 145.6707 -176.5017 -0.2785 2.5139 178.7371 0.017 -179.758 179.7733 -0.0018 0.0181 179.9206 -179.7344 0.1681 -3.5373 -178.0488 174.3234 -0.1881 -179.9384 -0.3212 -0.4042 179.2129 0.0433 179.6976 -179.4702 0.1841 -170.2824 64.9173 -51.3209 69.5167 -55.2836 -171.5218 -47.5402 -172.3404 71.4214 1.6216 176.5954 -174.3438 0.63 0.5347 -179.6941 -179.4673 0.3039 -0.0325 179.5485 -179.7112 -0.1301 179.7929 0.2847 -0.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.2384999999997 AuxInfo=1/0/N:26,27,28,29,20,17,15,21,22,25,12,10,11,23,9,8,14,16,19,13,18,24,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:50OOOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s9;s1s8;s9;s11;s4s11;s10;s5s13s16;s2s14;s12s17;s7s15;s12;s3s19s22;s1s6s14;s2s3;s7;s7;s4;s5;s15;s15;s17;s20;s21;s21;s22;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.448278 0.000000 6.054989 2.370331 0.000000 4.864416 8.903648 9.767405 0.000000 2.861856 7.307057 8.764528 2.813703 0.000000 2.172751 3.002937 5.166911 7.035603 4.827148 0.000000 7.840052 10.448129 10.279490 4.615237 7.022916 9.771372 0.000000 2.443203 4.945277 5.584363 4.183158 3.763717 4.064514 5.824673 0.000000 2.854013 3.720129 4.146025 5.622209 4.957766 3.677046 6.784836 1.439384 0.000000 3.724602 6.188181 6.457823 3.634883 4.222918 5.476640 4.473434 1.416121 2.481422 0.000000 4.203936 7.397882 7.846547 2.313326 3.674949 6.232657 3.786366 2.453788 3.776596 1.420776 0.000000 4.266472 4.143686 3.717936 6.422061 6.208951 4.903782 6.631717 2.467258 1.412726 2.863607 4.284299 0.000000 1.384425 5.213888 6.375696 3.721715 2.483023 3.464885 6.482255 1.420811 2.475328 2.450058 2.819875 3.762606 0.000000 2.465445 2.478103 3.617059 6.458447 5.154575 2.425195 8.138386 2.477806 1.442011 3.782410 4.931123 2.492062 2.837762 0.000000 5.705859 8.729120 8.925724 2.671581 4.869834 7.726982 2.475897 3.839664 5.028201 2.546784 1.502609 5.231989 4.322153 6.297749 0.000000 3.678869 7.554450 8.399588 1.371841 2.368906 5.842156 4.745548 2.817121 4.256434 2.440048 1.401650 5.115597 2.425828 5.097988 2.505215 0.000000 4.897041 6.421185 6.147236 4.822694 5.669044 6.357392 4.267943 2.453846 2.830408 1.446148 2.510131 2.443235 3.758573 4.272180 2.970049 3.779662 0.000000 2.371004 6.579736 7.759905 2.496563 1.377973 4.539902 6.060933 2.458927 3.763846 2.850771 2.472740 4.925761 1.394276 4.231115 3.838520 1.434645 4.296093 0.000000 3.751234 1.371834 2.314675 7.798867 6.514092 3.011100 9.106629 3.708541 2.394137 4.875400 6.139302 2.791339 4.213652 1.377216 7.422122 6.431130 5.050329 5.607547 0.000000 5.102864 5.586003 4.955206 6.047607 6.479052 6.131348 5.441192 2.822137 2.457604 2.447726 3.750240 1.442795 4.242923 3.796101 4.329802 4.887731 1.359781 5.110973 4.233452 0.000000 6.422259 9.278040 9.361577 3.413873 5.606636 8.386648 1.500483 4.555321 5.634133 3.304750 2.506062 5.718011 5.081749 6.909653 1.542194 3.380270 3.481524 4.635430 7.971262 4.740140 0.000000 5.168748 3.597141 2.470737 7.840888 7.433729 5.242418 7.871435 3.787979 2.476543 4.296310 5.717056 1.432862 4.951795 2.906138 6.626719 6.519473 3.741747 6.214623 2.465957 2.493362 7.046546 0.000000 4.924511 2.301530 1.390737 8.392455 7.519278 4.448034 8.975723 4.210709 2.771482 5.069284 6.455860 2.380120 5.082393 2.461783 7.549452 7.027829 4.823298 6.449623 1.442604 3.708980 8.017061 1.363883 0.000000 1.419052 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4.260159 7.495479 7.938332 2.386033 3.729509 6.386288 3.857543 2.485056 3.811681 1.432861 0.000000 4.289321 4.211385 3.768047 6.511425 6.241315 4.946229 6.898698 2.487839 1.439673 2.897482 4.330191 0.000000 1.411367 5.268079 6.427887 3.747869 2.490914 3.596138 6.573901 1.421791 2.469449 2.469705 2.849705 3.782523 0.000000 2.463431 2.524055 3.653876 6.512839 5.158239 2.440086 8.332974 2.496454 1.447997 3.823801 4.980959 2.511483 2.851422 0.000000 5.777183 8.848420 9.040601 2.767448 4.941048 7.894874 2.525198 3.889382 5.085969 2.576452 1.518213 5.298819 4.367391 6.366784 0.000000 3.722924 7.633961 8.480061 1.401683 2.414274 5.996581 4.754630 2.838700 4.278505 2.456952 1.416697 5.157931 2.444740 5.135111 2.532631 0.000000 4.929393 6.506623 6.223484 4.911046 5.707235 6.452690 4.520044 2.466328 2.855666 1.446005 2.525802 2.467853 3.771101 4.303548 3.009599 3.801645 0.000000 2.410676 6.647191 7.829622 2.490970 1.396932 4.694863 6.084955 2.474925 3.776363 2.871679 2.495179 4.962299 1.410716 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3.040459 4.824912 6.220791 4.303611 1.244637 8.798735 2.927765 2.545584 4.365958 5.207875 3.862870 2.508255 1.469686 6.704005 4.951647 5.215971 3.762489 2.506085 5.022622 7.382534 4.370108 3.813694 0.000000 5.879369 1.491951 1.484015 10.194425 8.725128 4.399218 11.460417 6.052702 4.682381 7.172364 8.492493 4.676438 6.535147 3.691135 9.741255 8.807205 7.125754 7.939558 2.312164 6.052847 10.275651 3.668621 2.311760 4.475446 0.000000 8.654071 11.785081 11.812930 4.584924 7.289983 10.819469 1.477790 6.881070 8.028107 5.554280 4.507707 8.064495 7.274666 9.330720 3.076048 5.127905 5.644051 6.544546 10.441520 6.944155 2.471968 9.388554 10.451994 9.652768 12.615509 0.000000 8.761446 11.287464 11.054585 5.706064 7.952636 10.706424 1.478113 6.825479 7.706082 5.553488 4.961461 7.510635 7.459087 9.016748 3.828732 5.831845 5.305250 7.055883 9.952491 6.357086 2.450970 8.675015 9.788681 9.535602 11.958439 2.443337 0.000000 5.337830 9.648552 10.756993 1.477968 2.794348 7.546979 5.872534 5.200588 6.611498 4.892839 3.669657 7.578762 4.430746 7.258785 4.064919 2.501001 6.159950 3.058142 8.651705 7.345425 4.864486 8.956875 9.386129 6.736610 10.932223 5.599229 7.021421 0.000000 2.807514 7.077870 8.834583 4.161525 1.482274 4.412496 8.426296 4.469595 5.390668 5.247684 4.940117 6.775833 3.071003 5.231932 6.227814 3.712650 6.661483 2.496480 6.519175 7.290517 7.041882 7.824933 7.678186 4.092563 8.532820 8.686650 9.398302 3.800433 0.000000 6.199338 9.597606 9.934839 2.341530 4.893820 8.404554 2.853721 4.598978 5.891340 3.424581 2.140443 6.231209 4.819369 7.088933 1.101877 2.622720 4.017183 4.047361 8.306125 5.394146 2.182043 7.644465 8.529302 7.263480 10.563930 2.838978 4.257590 3.408304 6.162638 0.000000 6.295102 8.935080 8.874027 3.757991 5.792542 8.287207 2.665143 4.166091 5.167810 2.761798 2.177688 5.119569 4.897298 6.535725 1.104768 3.392366 2.709439 4.624322 7.564951 4.028378 2.166588 6.449929 7.513892 7.064891 9.699772 3.300870 3.982942 4.942839 6.977400 1.782889 0.000000 5.904117 7.573755 7.144685 5.041907 6.327685 7.524672 3.723788 3.458408 3.949273 2.196065 2.761440 3.453203 4.658036 5.397140 2.643532 4.167264 1.093663 4.969217 6.170707 2.144846 3.081552 4.651560 5.851440 6.283772 8.129484 4.872513 4.526439 6.338991 7.393764 3.663367 2.070713 0.000000 6.197189 6.231545 5.165836 7.062387 7.598618 7.117551 6.023098 3.933854 3.463386 3.464307 4.678026 2.187205 5.355596 4.692957 5.030776 5.908287 2.154757 6.216511 4.903359 1.095689 5.380894 2.722530 4.097217 5.993617 6.391124 7.279247 6.515246 8.289672 8.382814 6.045795 4.490605 2.471073 0.000000 6.388287 9.667744 9.994357 3.003482 5.170880 8.510789 2.169606 4.890959 6.086329 3.835060 2.822582 6.405327 5.108470 7.231374 2.185422 3.224638 4.348961 4.428418 8.407032 5.614880 1.119748 7.762513 8.621928 7.403670 10.616671 2.743128 2.838342 4.375462 6.638021 2.475759 3.084128 4.039570 6.233612 0.000000 6.258580 8.788877 8.748079 4.116253 5.852830 8.162530 2.099844 4.277291 5.179188 3.077439 2.712765 5.148723 4.970449 6.468126 2.178584 3.732013 3.046059 4.776681 7.459743 4.177884 1.106826 6.414237 7.422979 6.979712 9.547441 3.399235 2.564501 5.584014 7.222505 3.083888 2.563270 2.621875 4.637666 1.790802 0.000000 6.235026 4.482946 2.811469 8.662257 8.415277 6.295018 8.384906 4.687993 3.484897 4.979774 6.396068 2.203726 5.935612 3.993627 7.147705 7.333307 4.141508 7.159685 3.454964 2.761140 7.550898 1.093167 2.165650 5.463101 4.201915 9.653800 8.807377 9.755826 8.857028 8.131036 6.763886 4.829524 2.519828 8.235270 6.738861 0.000000 6.441570 2.119499 2.121849 10.812949 9.274844 4.840848 11.998383 6.721443 5.374673 7.844142 9.151497 5.369079 7.157924 4.361653 10.399890 9.441726 7.796560 8.546908 3.044775 6.720120 10.806565 4.344097 3.049077 5.036881 1.102577 13.199396 12.387537 11.585427 9.097422 11.253622 10.410096 8.788814 7.025307 11.095162 10.019423 4.800464 0.000000 6.429407 2.119698 2.122307 10.794675 9.271058 4.839811 12.197771 6.691386 5.348935 7.816421 9.121904 5.345783 7.129621 4.341360 10.374106 9.411309 7.773309 8.518757 3.027612 6.698208 11.025051 4.325474 3.032221 5.025450 1.103091 13.307056 12.775557 11.443385 8.953024 11.150147 10.281947 8.768230 7.006863 11.397196 10.349314 4.786305 1.841472 0.000000 8.352829 11.580709 11.673200 4.166442 6.927326 10.545923 2.129814 6.618413 7.811185 5.303249 4.179728 7.906168 6.963569 9.100756 2.735181 4.747122 5.482075 6.186965 10.242471 6.819184 2.739213 9.258159 10.296273 9.383839 12.443749 1.102868 3.400098 5.036498 8.246788 2.212041 2.878430 4.752621 7.208714 3.086845 3.758331 9.563043 13.101492 13.063295 0.000000 8.710533 12.100819 12.305193 4.376771 7.071741 10.916978 2.175844 7.178716 8.404928 5.961966 4.792102 8.592059 7.385005 9.624908 3.541903 5.139864 6.258306 6.510728 10.800578 7.582523 2.795678 9.947892 10.928297 9.802300 13.015951 1.120363 2.799188 5.294340 8.495936 3.172638 4.047295 5.611377 8.014535 2.596572 3.754992 10.295091 13.556291 13.740012 1.799157 0.000000 9.709971 12.697401 12.586029 5.668293 8.390139 11.851237 2.118641 7.849982 8.933570 6.481244 5.520236 8.850276 8.321322 10.274890 4.043359 6.209602 6.403626 7.630233 11.334153 7.641658 3.418211 10.123637 11.252371 10.668775 13.461500 1.104830 2.648496 6.622254 9.778843 3.830053 4.062604 5.523715 7.848121 3.763927 4.208777 10.295352 14.045851 14.148695 1.782547 1.801739 0.000000 8.502927 10.654261 10.281976 6.074952 8.049065 10.303302 2.122655 6.482630 7.195207 5.270499 4.958402 6.871734 7.253773 8.499834 4.035976 5.953886 4.839120 7.053037 9.329170 5.723509 2.674460 7.939575 9.070830 9.134396 11.234862 3.398012 1.104764 7.479445 9.460151 4.704352 4.097255 4.103819 5.795407 3.192694 2.306658 8.007916 11.617139 12.081719 4.230254 3.814570 3.648177 0.000000 9.797644 12.230136 11.870043 6.596368 8.963581 11.741287 2.122568 7.790605 8.635705 6.467802 5.882583 8.338701 8.473263 9.982341 4.624270 6.790395 6.093634 8.062924 10.877626 7.100724 3.404783 9.456797 10.631164 10.555202 12.841158 2.673151 1.105137 7.845776 10.404924 4.951667 4.608782 5.205396 7.133595 3.844172 3.578879 9.497373 13.283525 13.639676 3.653951 3.139071 2.398331 1.788213 0.000000 8.866430 11.607496 11.541794 5.668078 7.850801 10.834089 2.181674 7.157112 8.104476 5.995213 5.292993 8.056721 7.621843 9.329337 4.296323 5.938849 5.954781 7.108134 10.319634 7.025638 2.801277 9.243513 10.268128 9.715204 12.354260 2.786560 1.120233 6.933095 9.325150 4.614511 4.692802 5.309572 7.284684 2.735042 2.969987 9.456929 12.725743 13.212321 3.818699 2.679093 3.078133 1.799383 1.798910 0.000000 5.155877 9.353225 10.476573 2.140688 2.900701 7.285161 6.387136 5.078230 6.425075 4.868312 3.793755 7.403184 4.310447 7.021215 4.309424 2.707886 6.123054 3.074961 8.385083 7.235154 5.384310 8.741347 9.130255 6.498285 10.626900 6.146601 7.644645 1.106072 3.590629 3.668410 5.014914 6.363939 8.183157 5.087262 6.062786 9.549842 11.355240 11.043784 5.439783 6.004326 7.138871 8.053970 8.441230 7.688286 0.000000 5.172207 9.613276 10.920501 2.131929 2.359042 7.288579 6.618645 5.487869 6.853948 5.409819 4.303820 7.951127 4.494843 7.322393 4.888253 2.966409 6.764056 3.098649 8.723749 7.873076 5.521632 9.286505 9.584084 6.610670 10.966005 6.408452 7.642550 1.100045 3.257739 4.351389 5.833719 7.052003 8.868955 4.883662 6.142296 10.153228 11.554071 11.496241 5.959089 5.982495 7.449627 8.057542 8.523684 7.430531 1.804440 0.000000 6.423831 10.699708 11.720742 2.051352 3.866258 8.644641 5.768477 6.116415 7.544603 5.624728 4.286135 8.416256 5.461248 8.278494 4.308379 3.328170 6.776678 4.101642 9.664473 8.041022 4.995365 9.820289 10.334193 7.814987 11.956987 5.225299 6.918744 1.101864 4.850312 3.445188 5.154780 6.794906 8.920240 4.474600 5.866388 10.562324 12.616242 12.473061 4.631218 4.826863 6.169235 7.524065 7.640031 6.791613 1.807262 1.813993 0.000000 3.879567 8.094936 9.912705 4.474102 2.054633 5.341161 8.943176 5.503550 6.476982 6.171236 5.686555 7.853652 4.111930 6.319429 6.845595 4.350872 7.605742 3.332391 7.593013 8.313810 7.610210 8.920963 8.770911 5.137192 9.563922 9.055098 9.912160 3.801141 1.101352 6.636416 7.659504 8.269357 9.403773 7.093662 7.894370 9.949780 10.099320 9.967810 8.605682 8.754346 10.139887 10.067162 10.901421 9.753358 3.667421 3.041533 4.731084 0.000000 2.891231 6.905308 8.599742 4.396100 2.140048 4.395709 8.589105 4.385454 5.239691 5.168824 4.946320 6.581010 3.111730 5.090878 6.230910 3.847890 6.524108 2.716681 6.336393 7.104769 7.248061 7.598928 7.457449 4.044151 8.321297 8.831779 9.672187 3.972886 1.105349 6.142893 6.845393 7.265597 8.175950 6.991484 7.453156 8.614059 8.994075 8.630183 8.279589 8.756575 9.898454 9.732577 10.638229 9.716573 3.456056 3.676708 5.010947 1.810762 0.000000 2.360305 6.370519 8.284451 4.941657 2.136599 3.571884 8.951707 4.485615 5.176418 5.486851 5.415303 6.608993 3.086402 4.763408 6.803968 4.311424 6.846958 2.934273 5.962237 7.305270 7.512340 7.524926 7.216146 3.460911 7.852852 9.352442 9.821675 4.776388 1.099324 6.885029 7.535027 7.679922 8.396441 7.114666 7.543049 8.592769 8.334061 8.298511 8.991683 9.170991 10.451940 9.775577 10.865998 9.731469 4.636958 4.196709 5.837864 1.813590 1.800476 0.000000 0.2624539 0.1007535 0.0752487 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= 315 315 316 316 316 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 18878 LenP2D= 57582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.08D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1354.82704818049 -1354.72296603965 0.104082140835 -1355.08007895003 -0.357112910380 -1355.15771563825 -0.077636688217 -1355.24296771143 -0.085252073175 -1355.25387405184 -0.010906340415 -1355.25671471065 -0.002840658811 -1355.25703660785 -0.000321897193 -1355.25706007055 -0.000023462700 -1355.25706327918 -0.000003208630 -1355.25706501796 -0.000001738779 -1355.25706731353 -0.000002295571 -1355.25706657506 0.000000738471 -1355.25706441143 0.000002163626 -1355.25730188661 -0.000237475185 -1355.25732451407 -0.000022627456 -1355.25732444715 0.000000066924 -1355.25732452847 -0.000000081329 -1355.25732453027 -0.000000001794 -1355.25732453140 -0.000000001133 -1355.25732453144 -0.000000000038 -1355.25732453150 -0.000000000055 -1355.25732453148 0.000000000014 -1355.25732453 23 1.350300894398e+03 -8.711862850966e+03 3.232982156915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45094112e-01 4.62266040e-01 -1.73956629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000823804 0.010271772 0.000626923 0.011315908 -0.015859107 -0.002615542 0.007420283 0.012485563 0.000663453 -0.005629645 -0.002586357 -0.001228521 0.008181622 -0.000602996 -0.002087423 0.064803549 -0.040181909 -0.009542232 -0.006385534 -0.005877098 -0.018320093 0.008942921 -0.002517347 -0.001475564 -0.007298519 -0.015596634 -0.001130400 -0.005738591 0.008730443 0.001743542 0.002758575 0.002230114 0.004959596 -0.002656622 0.017953085 0.002181499 -0.007862739 0.010704196 0.002440789 -0.013032640 -0.003529817 0.000766306 -0.005898692 -0.002426546 0.009958135 0.010630510 0.013510816 0.000037107 -0.022431385 -0.008965633 0.000701165 -0.016014532 0.011448560 0.002111395 0.000739890 0.023819465 0.002445098 0.018697091 0.007617402 -0.000790017 0.000732798 0.012986940 0.007377992 -0.011380829 0.003430467 0.001353203 -0.000902722 -0.021107845 -0.002114750 -0.032117997 0.026747365 0.005358760 0.006312619 -0.001228870 -0.000645072 0.009121337 0.008266182 0.012006852 0.004516336 0.006236203 0.013661103 -0.018262486 -0.003275672 -0.000278007 -0.004555545 -0.015576153 -0.002568298 0.005200096 0.001738056 -0.004228638 -0.000197403 0.000207915 -0.006540715 0.001646899 0.001316702 -0.000107944 -0.000096575 0.003413484 0.000413835 -0.003350762 -0.002056054 -0.001727266 -0.003388827 0.001341261 0.003036144 0.000529018 0.002742399 0.000222458 0.007117002 -0.000978886 0.000854503 0.006829703 -0.000658812 -0.002191107 -0.000352855 -0.001126445 0.000792353 -0.002626051 -0.005736040 -0.009314570 -0.001451775 0.002082792 -0.000207287 0.002346252 -0.000194295 -0.001068559 -0.002364748 0.001400725 0.000275632 -0.004062564 -0.006807172 -0.007555857 -0.001884197 -0.005321204 0.001553271 -0.003172784 -0.005270448 0.000168089 -0.004692809 -0.006674386 0.000546500 0.003786429 -0.007731627 -0.000580855 0.003755690 -0.004153073 0.000843416 0.003249107 -0.004641478 -0.000780401 0.064803549 0.010119038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.28397735467 -1355.28398396791 -0.000006613235 -1355.28398388720 0.000000080703 -1355.28398399420 -0.000000106997 -1355.28398400647 -0.000000012274 -1355.28398400939 -0.000000002911 -1355.28398400989 -0.000000000507 -1355.28398400979 0.000000000098 -1355.28398400991 -0.000000000113 -1355.28398401 9 1.348977623481e+03 -8.640671913627e+03 3.198142715036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.097445 -0.070386 -0.050164 -0.023620 0.002481 0.012233 0.013497 0.036397 0.038494 0.049566 0.058490 0.072331 0.075415 0.085052 0.088034 0.095262 0.097367 0.105650 0.110232 0.116614 0.121385 0.124914 0.130094 0.132322 0.142696 0.148821 0.151296 0.153682 0.157713 0.166303 0.166434 0.168255 0.169665 0.170120 0.171155 0.180460 0.183677 0.185938 0.190068 0.191203 0.193514 0.204518 0.205417 0.207971 0.216691 0.217386 0.221441 0.224970 0.227737 0.234380 0.236406 0.239525 0.245859 0.248147 0.251615 0.254955 0.260110 0.261564 0.266435 0.271607 0.277731 0.281607 0.282410 0.286416 0.301201 0.304026 0.307511 0.311251 0.312987 0.317421 0.319695 0.324622 0.331253 0.335280 0.339311 0.344881 0.346640 0.354613 0.358637 0.363846 0.369463 0.370981 0.375025 0.378821 0.384428 0.386699 0.387551 0.393138 0.403033 0.406646 0.412219 0.420625 0.423118 0.426419 0.437118 0.440261 0.447715 0.450868 0.456059 0.469199 0.475286 0.488034 0.494512 0.500991 0.509618 0.521134 0.533098 0.541271 0.551636 0.556831 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85929 0.94644 0.90765 0.98394 1.21186 1.23573 0.15401 0.38812 0.45779 1.13244 0.85918 0.95976 0.90989 0.95590 1.13762 1.30431 0.16805 0.33528 0.45003 1.13241 0.85925 0.95380 0.91006 0.97740 1.10988 1.32079 0.20914 0.32281 0.46265 1.13229 0.85943 0.93955 0.90474 1.07570 1.09019 1.26988 0.29268 0.24642 0.45718 1.13229 0.85943 0.93887 0.90830 1.21646 0.96120 1.25832 0.37466 0.17321 0.45791 1.13254 0.85911 0.97999 0.85664 1.15979 1.18724 1.02369 0.30157 0.32228 0.35779 1.15941 0.83093 0.83377 0.72939 0.92493 1.01745 1.06351 0.08441 0.18699 0.24570 1.17421 0.81370 0.74117 0.47105 0.92460 0.90138 0.82567 -0.14766 -0.08316 0.22536 1.17429 0.81367 0.74328 0.51671 0.90822 0.91446 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0.12044 1.17429 0.81399 0.74406 0.58299 0.90225 0.94316 0.79567 0.19764 0.20971 0.24467 1.17436 0.81386 0.76903 0.33040 0.79059 0.91963 0.85946 -0.03728 0.02615 0.19956 1.17457 0.81377 0.79458 0.25267 0.78157 0.90625 0.77045 0.12428 0.16350 0.16354 1.17462 0.81396 0.77911 0.62259 0.83300 0.64318 1.01682 0.05923 0.05686 0.20741 1.17429 0.81434 0.73365 0.69228 0.83449 0.91519 0.92609 0.12697 0.19752 0.20635 1.17431 0.81432 0.73452 0.68288 0.94188 0.88681 0.84221 0.22911 0.17359 0.13872 1.17439 0.81430 0.75109 0.68156 0.95127 0.74299 0.92773 0.18686 0.09054 0.17788 1.17439 0.81428 0.75152 0.68799 0.88291 0.79175 0.94764 0.14874 0.11294 0.19049 0.51290 0.22228 0.51275 0.26887 0.51598 0.22422 0.51606 0.24134 0.51017 0.27596 0.51745 0.25134 0.51017 0.22037 0.51341 0.23942 0.51345 0.24068 0.51594 0.24903 0.50812 0.30246 0.51343 0.26885 0.51390 0.26100 0.51339 0.26556 0.50886 0.30234 0.51300 0.27671 0.51086 0.23367 0.51424 0.25830 0.51435 0.26236 0.51249 0.27063 0.50951 0.21281 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.277175 -0.212456 -0.258174 -0.268066 -0.280654 -0.180642 -0.076484 0.153689 0.135540 0.485119 0.201681 0.550242 -0.000681 0.068963 -0.576080 -0.070263 -0.506393 -0.021042 0.004105 -0.528201 -0.377468 -0.608444 0.154236 0.054842 -0.206798 -0.621159 -0.618355 -0.498607 -0.502667 0.264815 0.218372 0.259802 0.242601 0.213875 0.231216 0.269469 0.247175 0.245869 0.235032 0.189421 0.217724 0.225101 0.221045 0.188808 0.210291 0.255474 0.227458 0.223286 0.216877 0.277682 0.00000 -4.29113698e-01 5.34717695e-01 6.96138318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0907 1.3591 1.7694 2.4835 -147.3469 -159.8012 -169.8859 17.4687 0.3654 -9.2550 11.6644 -0.7899 -10.8745 17.4687 0.3654 -9.2550 184.7375 -57.4138 10.2336 -36.1385 36.0748 11.3652 38.8706 -4.6550 25.9801 11.9296 -10860.0478 -4383.9934 -519.7847 380.9900 -172.6786 399.7716 -60.0518 -166.7839 -21.0278 -3041.7561 -2156.2252 -898.9773 -170.6266 -16.8967 56.1142 0 -1355.283984 3.137E-9 9.582E-6 8.6722071,-0.5872471,-8.08496,12.9875465,0.2717011,-6.8809016 C01 [X(C22H21N1O6)] -0.4291137 0.5347177 0.6961383 @ 0.000005854 -0.000009158 -0.000002533 -0.000011244 0.000007577 0.000005068 -0.000012566 -0.000007702 0.000005605 0.000014475 -0.000017941 -0.000001954 0.000001634 0.000008893 0.000002611 -0.000021561 0.000029471 0.000007298 -0.000009953 -0.000008369 -0.000015605 -0.000000111 -0.000003518 -0.000001289 0.000005818 0.000011418 0.000004234 -0.000002298 -0.000004782 0.000000754 0.000019035 -0.000011091 -0.000002399 -0.000001245 -0.000012787 0.000001566 -0.000015819 0.000015028 0.000000694 0.000003628 0.000014467 0.000001530 -0.000010468 0.000003203 0.000004382 -0.000026947 0.000012178 -0.000005012 0.000006839 0.000014191 0.000003907 0.000003018 -0.000019493 -0.000011956 0.000003436 -0.000017848 -0.000000827 -0.000013923 -0.000001985 0.000004516 -0.000013011 0.000025150 0.000005436 -0.000003022 0.000004557 0.000005136 0.000005730 0.000014072 0.000006353 0.000026796 -0.000035868 -0.000010117 0.000021546 0.000008124 0.000004641 0.000022392 0.000008134 -0.000011144 0.000000541 -0.000015247 0.000022011 0.000001835 0.000015406 -0.000017042 0.000009348 0.000003566 -0.000007629 -0.000002301 -0.000000254 -0.000001690 -0.000004378 -0.000008813 0.000005073 -0.000001180 -0.000003844 0.000001747 0.000001667 -0.000000819 0.000005801 0.000003162 -0.000007280 0.000000656 0.000002215 -0.000002664 -0.000000514 0.000000886 -0.000000656 0.000006851 -0.000004716 0.000004177 0.000004048 -0.000005388 0.000001072 0.000005763 0.000000438 -0.000004190 0.000001157 -0.000002795 -0.000002792 0.000000022 -0.000003531 -0.000003776 0.000000456 0.000000063 0.000003028 0.000001979 -0.000000890 0.000003193 -0.000000538 0.000001805 0.000005440 -0.000001770 -0.000000063 -0.000003687 -0.000001517 0.000002206 -0.000001608 -0.000005933 0.000000767 -0.000008590 -0.000003662 0.000005517 0.000000097 -0.000008110 -0.000005435 -0.000001214 -0.000002180 0.000002194 0.000003533 -0.000005873 374.2384999999997 AuxInfo=1/0/N:26,27,28,29,20,17,15,21,22,25,12,10,11,23,9,8,14,16,19,13,18,24,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:50OOOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s9;s1s8;s9;s11;s4s11;s10;s5s13s16;s2s14;s12s17;s7s15;s12;s3s19s22;s1s6s14;s2s3;s7;s7;s4;s5;s15;s15;s17;s20;s21;s21;s22;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000181848 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2384999999997 0 1 AuxInfo=1/0/N:26,27,28,29,20,17,15,21,22,25,12,10,11,23,9,8,14,16,19,13,18,24,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:50OOOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s9;s1s8;s9;s11;s4s11;s10;s5s13s16;s2s14;s12s17;s7s15;s12;s3s19s22;s1s6s14;s2s3;s7;s7;s4;s5;s15;s15;s17;s20;s21;s21;s22;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2382.inp" -scrdir="/scratch/" chk=000181848-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 000181848 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000030 0.104067 0.024387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.841333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2738.2675954230 332 780 332 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2384999999997 AuxInfo=1/0/N:26,27,28,29,20,17,15,21,22,25,12,10,11,23,9,8,14,16,19,13,18,24,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:50OOOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s9;s1s8;s9;s11;s4s11;s10;s5s13s16;s2s14;s12s17;s7s15;s12;s3s19s22;s1s6s14;s2s3;s7;s7;s4;s5;s15;s15;s17;s20;s21;s21;s22;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.470522 0.000000 6.085918 2.400499 0.000000 4.899385 8.994557 9.879761 0.000000 2.864249 7.332959 8.806932 2.819821 0.000000 2.286722 2.910525 5.113961 7.184677 4.945953 0.000000 7.944476 10.713318 10.598650 4.597797 7.016340 9.992725 0.000000 2.463688 5.011343 5.643814 4.237703 3.780495 4.167072 5.983159 0.000000 2.849844 3.782113 4.204572 5.677439 4.958739 3.722403 6.992654 1.440065 0.000000 3.768859 6.279291 6.539294 3.704918 4.262321 5.603569 4.630090 1.438847 2.509634 0.000000 4.260159 7.495478 7.938331 2.386034 3.729509 6.386288 3.857544 2.485056 3.811681 1.432861 0.000000 4.289320 4.211385 3.768047 6.511425 6.241315 4.946229 6.898698 2.487839 1.439673 2.897482 4.330190 0.000000 1.411366 5.268079 6.427886 3.747870 2.490914 3.596138 6.573902 1.421791 2.469448 2.469706 2.849706 3.782523 0.000000 2.463431 2.524055 3.653875 6.512839 5.158239 2.440087 8.332975 2.496453 1.447997 3.823801 4.980958 2.511483 2.851421 0.000000 5.777184 8.848420 9.040601 2.767449 4.941048 7.894874 2.525197 3.889382 5.085969 2.576452 1.518214 5.298819 4.367392 6.366784 0.000000 3.722923 7.633961 8.480060 1.401683 2.414273 5.996581 4.754631 2.838700 4.278505 2.456953 1.416697 5.157931 2.444740 5.135111 2.532632 0.000000 4.929392 6.506623 6.223484 4.911046 5.707235 6.452690 4.520045 2.466328 2.855665 1.446004 2.525801 2.467852 3.771101 4.303547 3.009600 3.801645 0.000000 2.410675 6.647191 7.829622 2.490971 1.396931 4.694862 6.084956 2.474925 3.776363 2.871680 2.495179 4.962299 1.410716 4.260920 3.873022 1.439869 4.316351 0.000000 3.769966 1.403245 2.325958 7.883747 6.540720 2.973138 9.355384 3.753307 2.431989 4.941617 6.215178 2.824829 4.253358 1.403196 7.517878 6.495294 5.105402 5.663472 0.000000 5.128762 5.653644 5.007729 6.150719 6.520127 6.190288 5.741265 2.838191 2.477428 2.471858 3.790539 1.442672 4.259932 3.814028 4.394952 4.928443 1.385378 5.144210 4.266870 0.000000 6.493281 9.432460 9.528465 3.456753 5.631698 8.558568 1.483129 4.639057 5.734010 3.375465 2.543385 5.840223 5.140282 7.010478 1.553198 3.404701 3.582221 4.665876 8.105909 4.869964 0.000000 5.166899 3.636821 2.506220 7.924435 7.447237 5.221434 8.168750 3.800053 2.489081 4.330920 5.763618 1.433439 4.958491 2.900550 6.699761 6.556896 3.777804 6.240637 2.462721 2.508213 7.179732 0.000000 4.923644 2.318701 1.414797 8.479880 7.533845 4.390194 9.269593 4.242653 2.802749 5.128345 6.523964 2.415185 5.103004 2.461734 7.643549 7.081246 4.882983 6.489091 1.419663 3.749801 8.163751 1.386025 0.000000 1.441254 3.040459 4.824912 6.220791 4.303611 1.244638 8.798736 2.927765 2.545584 4.365958 5.207875 3.862871 2.508255 1.469686 6.704005 4.951647 5.215971 3.762489 2.506085 5.022621 7.382534 4.370107 3.813694 0.000000 5.879370 1.491952 1.484015 10.194426 8.725129 4.399218 11.460418 6.052702 4.682381 7.172364 8.492492 4.676438 6.535147 3.691136 9.741256 8.807205 7.125754 7.939558 2.312164 6.052847 10.275652 3.668621 2.311760 4.475447 0.000000 8.654071 11.785082 11.812930 4.584924 7.289983 10.819469 1.477790 6.881070 8.028108 5.554281 4.507707 8.064495 7.274667 9.330720 3.076048 5.127905 5.644052 6.544546 10.441521 6.944155 2.471968 9.388554 10.451994 9.652769 12.615510 0.000000 8.761446 11.287464 11.054585 5.706064 7.952635 10.706424 1.478113 6.825479 7.706081 5.553488 4.961461 7.510634 7.459086 9.016748 3.828731 5.831845 5.305250 7.055883 9.952491 6.357086 2.450969 8.675016 9.788680 9.535602 11.958439 2.443337 0.000000 5.337830 9.648552 10.756993 1.477968 2.794347 7.546979 5.872534 5.200588 6.611498 4.892840 3.669658 7.578762 4.430747 7.258785 4.064920 2.501001 6.159950 3.058142 8.651705 7.345425 4.864486 8.956875 9.386129 6.736610 10.932223 5.599229 7.021421 0.000000 2.807514 7.077869 8.834583 4.161526 1.482274 4.412496 8.426296 4.469595 5.390668 5.247685 4.940117 6.775833 3.071003 5.231932 6.227814 3.712650 6.661484 2.496480 6.519175 7.290517 7.041882 7.824933 7.678186 4.092564 8.532821 8.686650 9.398302 3.800433 0.000000 6.199338 9.597606 9.934839 2.341530 4.893820 8.404554 2.853721 4.598978 5.891340 3.424582 2.140444 6.231208 4.819369 7.088933 1.101877 2.622721 4.017183 4.047362 8.306125 5.394146 2.182043 7.644465 8.529302 7.263480 10.563930 2.838978 4.257590 3.408305 6.162639 0.000000 6.295102 8.935081 8.874026 3.757991 5.792541 8.287207 2.665143 4.166091 5.167810 2.761798 2.177687 5.119569 4.897298 6.535724 1.104768 3.392366 2.709439 4.624322 7.564951 4.028378 2.166588 6.449929 7.513893 7.064891 9.699773 3.300871 3.982941 4.942839 6.977401 1.782888 0.000000 5.904117 7.573755 7.144685 5.041908 6.327685 7.524672 3.723789 3.458408 3.949273 2.196065 2.761439 3.453202 4.658036 5.397140 2.643532 4.167264 1.093663 4.969218 6.170708 2.144846 3.081552 4.651560 5.851440 6.283772 8.129484 4.872513 4.526439 6.338991 7.393764 3.663367 2.070713 0.000000 6.197188 6.231545 5.165835 7.062387 7.598617 7.117551 6.023098 3.933854 3.463386 3.464306 4.678025 2.187204 5.355595 4.692956 5.030776 5.908287 2.154756 6.216511 4.903359 1.095689 5.380894 2.722529 4.097217 5.993617 6.391124 7.279247 6.515246 8.289672 8.382813 6.045795 4.490605 2.471073 0.000000 6.388287 9.667744 9.994356 3.003483 5.170879 8.510789 2.169606 4.890960 6.086329 3.835060 2.822582 6.405326 5.108470 7.231374 2.185421 3.224639 4.348961 4.428419 8.407032 5.614880 1.119748 7.762513 8.621928 7.403670 10.616671 2.743128 2.838341 4.375463 6.638022 2.475759 3.084127 4.039570 6.233611 0.000000 6.258580 8.788877 8.748078 4.116253 5.852830 8.162530 2.099845 4.277292 5.179188 3.077439 2.712765 5.148722 4.970449 6.468126 2.178583 3.732013 3.046059 4.776681 7.459743 4.177884 1.106826 6.414237 7.422979 6.979712 9.547441 3.399235 2.564500 5.584014 7.222506 3.083888 2.563270 2.621875 4.637666 1.790801 0.000000 6.235026 4.482946 2.811468 8.662257 8.415277 6.295018 8.384906 4.687992 3.484897 4.979774 6.396067 2.203726 5.935611 3.993626 7.147705 7.333306 4.141508 7.159685 3.454964 2.761140 7.550898 1.093167 2.165650 5.463101 4.201915 9.653800 8.807377 9.755825 8.857027 8.131035 6.763885 4.829524 2.519828 8.235269 6.738860 0.000000 6.441570 2.119499 2.121850 10.812949 9.274844 4.840848 11.998383 6.721442 5.374672 7.844141 9.151496 5.369080 7.157924 4.361653 10.399890 9.441725 7.796559 8.546907 3.044775 6.720120 10.806565 4.344097 3.049077 5.036881 1.102577 13.199396 12.387537 11.585426 9.097422 11.253622 10.410096 8.788814 7.025307 11.095162 10.019423 4.800464 0.000000 6.429407 2.119698 2.122307 10.794676 9.271058 4.839811 12.197772 6.691386 5.348935 7.816421 9.121904 5.345784 7.129621 4.341360 10.374106 9.411309 7.773309 8.518757 3.027613 6.698208 11.025051 4.325474 3.032221 5.025451 1.103091 13.307057 12.775557 11.443385 8.953025 11.150147 10.281948 8.768230 7.006863 11.397196 10.349315 4.786305 1.841472 0.000000 8.352828 11.580708 11.673199 4.166442 6.927325 10.545923 2.129813 6.618413 7.811185 5.303248 4.179728 7.906167 6.963569 9.100755 2.735180 4.747122 5.482075 6.186965 10.242471 6.819184 2.739213 9.258158 10.296273 9.383839 12.443749 1.102868 3.400098 5.036498 8.246788 2.212040 2.878430 4.752621 7.208714 3.086844 3.758331 9.563042 13.101491 13.063295 0.000000 8.710533 12.100819 12.305193 4.376771 7.071741 10.916978 2.175843 7.178716 8.404928 5.961966 4.792102 8.592058 7.385005 9.624908 3.541902 5.139865 6.258306 6.510728 10.800578 7.582523 2.795677 9.947892 10.928297 9.802300 13.015951 1.120363 2.799187 5.294340 8.495937 3.172638 4.047295 5.611377 8.014535 2.596572 3.754992 10.295091 13.556291 13.740012 1.799157 0.000000 9.709971 12.697402 12.586029 5.668293 8.390139 11.851237 2.118640 7.849983 8.933570 6.481244 5.520236 8.850276 8.321322 10.274890 4.043359 6.209603 6.403627 7.630234 11.334153 7.641658 3.418210 10.123638 11.252372 10.668775 13.461501 1.104830 2.648496 6.622255 9.778844 3.830053 4.062605 5.523716 7.848122 3.763927 4.208777 10.295352 14.045851 14.148696 1.782547 1.801739 0.000000 8.502926 10.654260 10.281975 6.074952 8.049064 10.303302 2.122655 6.482630 7.195207 5.270499 4.958402 6.871733 7.253773 8.499833 4.035974 5.953886 4.839119 7.053037 9.329170 5.723509 2.674459 7.939576 9.070830 9.134396 11.234861 3.398012 1.104763 7.479445 9.460151 4.704352 4.097255 4.103819 5.795407 3.192694 2.306658 8.007916 11.617138 12.081719 4.230254 3.814569 3.648176 0.000000 9.797644 12.230137 11.870043 6.596369 8.963581 11.741288 2.122568 7.790605 8.635706 6.467803 5.882583 8.338701 8.473264 9.982341 4.624270 6.790396 6.093635 8.062925 10.877626 7.100724 3.404784 9.456798 10.631165 10.555203 12.841158 2.673152 1.105138 7.845777 10.404925 4.951668 4.608783 5.205396 7.133595 3.844172 3.578879 9.497373 13.283525 13.639677 3.653952 3.139071 2.398331 1.788213 0.000000 8.866430 11.607497 11.541794 5.668078 7.850801 10.834089 2.181674 7.157112 8.104477 5.995213 5.292993 8.056720 7.621844 9.329337 4.296323 5.938850 5.954781 7.108134 10.319634 7.025639 2.801277 9.243514 10.268128 9.715204 12.354260 2.786561 1.120233 6.933095 9.325150 4.614511 4.692803 5.309573 7.284685 2.735042 2.969987 9.456929 12.725743 13.212321 3.818700 2.679093 3.078133 1.799383 1.798910 0.000000 5.155877 9.353225 10.476572 2.140688 2.900700 7.285161 6.387136 5.078230 6.425075 4.868312 3.793755 7.403184 4.310448 7.021215 4.309424 2.707885 6.123054 3.074960 8.385083 7.235153 5.384310 8.741347 9.130255 6.498285 10.626900 6.146601 7.644644 1.106072 3.590629 3.668410 5.014914 6.363940 8.183156 5.087262 6.062786 9.549842 11.355239 11.043784 5.439783 6.004326 7.138871 8.053969 8.441231 7.688286 0.000000 5.172207 9.613276 10.920500 2.131929 2.359041 7.288579 6.618645 5.487868 6.853948 5.409819 4.303820 7.951127 4.494843 7.322393 4.888253 2.966408 6.764056 3.098648 8.723749 7.873075 5.521631 9.286505 9.584084 6.610670 10.966005 6.408452 7.642549 1.100045 3.257739 4.351390 5.833719 7.052002 8.868954 4.883662 6.142295 10.153228 11.554070 11.496241 5.959089 5.982495 7.449627 8.057541 8.523685 7.430531 1.804440 0.000000 6.423831 10.699708 11.720741 2.051352 3.866257 8.644641 5.768477 6.116415 7.544603 5.624729 4.286135 8.416256 5.461248 8.278494 4.308380 3.328170 6.776678 4.101642 9.664473 8.041021 4.995365 9.820288 10.334193 7.814986 11.956987 5.225299 6.918744 1.101864 4.850312 3.445189 5.154780 6.794907 8.920240 4.474600 5.866388 10.562323 12.616241 12.473061 4.631219 4.826864 6.169235 7.524064 7.640031 6.791614 1.807261 1.813993 0.000000 3.879567 8.094935 9.912704 4.474102 2.054633 5.341160 8.943175 5.503550 6.476981 6.171236 5.686555 7.853652 4.111930 6.319429 6.845595 4.350871 7.605741 3.332390 7.593012 8.313810 7.610210 8.920963 8.770911 5.137192 9.563923 9.055098 9.912159 3.801140 1.101352 6.636416 7.659503 8.269357 9.403772 7.093662 7.894370 9.949780 10.099320 9.967810 8.605682 8.754346 10.139887 10.067161 10.901422 9.753358 3.667421 3.041533 4.731083 0.000000 2.891231 6.905308 8.599742 4.396099 2.140048 4.395709 8.589105 4.385454 5.239692 5.168824 4.946320 6.581011 3.111731 5.090878 6.230910 3.847889 6.524107 2.716681 6.336393 7.104769 7.248061 7.598928 7.457449 4.044151 8.321297 8.831779 9.672186 3.972885 1.105348 6.142893 6.845393 7.265597 8.175950 6.991484 7.453156 8.614059 8.994075 8.630184 8.279589 8.756575 9.898454 9.732576 10.638229 9.716573 3.456056 3.676708 5.010947 1.810762 0.000000 2.360306 6.370520 8.284452 4.941657 2.136600 3.571884 8.951707 4.485615 5.176419 5.486852 5.415304 6.608993 3.086402 4.763409 6.803969 4.311423 6.846958 2.934273 5.962237 7.305270 7.512340 7.524927 7.216147 3.460911 7.852853 9.352442 9.821675 4.776388 1.099324 6.885029 7.535028 7.679922 8.396441 7.114667 7.543049 8.592769 8.334061 8.298512 8.991683 9.170991 10.451940 9.775577 10.865999 9.731469 4.636957 4.196708 5.837863 1.813589 1.800476 0.000000 C22H21NO6 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 0 374.2384999999997 AuxInfo=1/0/N:26,27,28,29,20,17,15,21,22,25,12,10,11,23,9,8,14,16,19,13,18,24,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:50OOOOOO1NC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s9;s1s8;s9;s11;s4s11;s10;s5s13s16;s2s14;s12s17;s7s15;s12;s3s19s22;s1s6s14;s2s3;s7;s7;s4;s5;s15;s15;s17;s20;s21;s21;s22;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624539 0.1007535 0.0752487 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 18878 LenP2D= 57582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.08D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1354.87352259804 -1354.89933705137 -0.025814453334 -1354.92102522157 -0.021688170199 -1353.35995696673 1.561068254838 -1355.02841126149 -1.668454294751 -1353.73286583386 1.295545427630 -1355.18610256618 -1.453236732320 -1355.21548891291 -0.029386346730 -1355.28140597454 -0.065917061630 -1355.28321522932 -0.001809254780 -1355.28398482725 -0.000769597938 -1355.28401187508 -0.000027047829 -1355.28401599996 -0.000004124879 -1355.28401345417 0.000002545788 -1355.28401018342 0.000003270757 -1355.28393441928 0.000075764138 -1355.28395650422 -0.000022084942 -1355.28395532419 0.000001180032 -1355.28395666750 -0.000001343311 -1355.28395668755 -0.000000020048 -1355.28395668804 -0.000000000492 -1355.28395668833 -0.000000000285 -1355.28395668845 -0.000000000127 -1355.28395668851 -0.000000000060 -1355.28395669 24 1.348977866749e+03 -8.640672553181e+03 3.198143134320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.63D+03 2.91D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 5.59D+02 2.85D+00. 150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 3.00D+00 1.50D-01. 150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.63D-03 4.59D-03. 111 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 6.79D-07 8.71D-05. 19 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 7.60D-11 7.93D-07. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.16D-14 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 732 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.486 -33.826 320.398 17.754 14.828 142.904 932.789 -82.612 686.854 54.136 69.497 243.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10684.700S 2017-09-19T05:03:07.000+02:00 -18.83001 -18.82635 -18.82041 -18.79548 -18.78919 -18.75936 -13.98423 -10.03781 -10.03047 -9.99568 -9.98806 -9.97894 -9.97638 -9.97129 -9.94788 -9.94423 -9.94422 -9.94301 -9.93541 -9.93189 -9.93077 -9.92555 -9.91893 -9.91467 -9.91300 -9.91293 -9.90554 -9.90409 -9.89211 -1.04822 -1.01588 -0.97611 -0.96505 -0.95611 -0.94500 -0.82958 -0.82415 -0.79398 -0.75152 -0.73665 -0.72376 -0.69877 -0.68405 -0.66350 -0.65005 -0.64116 -0.63055 -0.62457 -0.61273 -0.59699 -0.58159 -0.57335 -0.54940 -0.52915 -0.51420 -0.50822 -0.49719 -0.48593 -0.47809 -0.47634 -0.46144 -0.45121 -0.44575 -0.42970 -0.42690 -0.42323 -0.41744 -0.41190 -0.40814 -0.40210 -0.40025 -0.39602 -0.39501 -0.38479 -0.38031 -0.37398 -0.37086 -0.36165 -0.36003 -0.35302 -0.34700 -0.34003 -0.33749 -0.33418 -0.33045 -0.32948 -0.32833 -0.32226 -0.31669 -0.31350 -0.30770 -0.29771 -0.29394 -0.28882 -0.28023 -0.27197 -0.27116 -0.24648 -0.23074 -0.22637 -0.21657 -0.19088 -0.18186 -0.15580 -0.09745 -0.07038 -0.05016 -0.02362 0.00248 0.01224 0.01350 0.03640 0.03849 0.04957 0.05849 0.07234 0.07542 0.08506 0.08803 0.09526 0.09737 0.10565 0.11023 0.11662 0.12139 0.12492 0.13010 0.13233 0.14270 0.14883 0.15130 0.15368 0.15772 0.16631 0.16645 0.16826 0.16967 0.17012 0.17116 0.18046 0.18369 0.18594 0.19008 0.19121 0.19352 0.20454 0.20543 0.20799 0.21669 0.21740 0.22143 0.22499 0.22776 0.23439 0.23642 0.23955 0.24587 0.24816 0.25164 0.25496 0.26013 0.26159 0.26645 0.27162 0.27774 0.28162 0.28241 0.28641 0.30124 0.30402 0.30752 0.31126 0.31299 0.31744 0.31971 0.32464 0.33126 0.33529 0.33932 0.34489 0.34665 0.35461 0.35864 0.36387 0.36948 0.37099 0.37504 0.37883 0.38443 0.38670 0.38756 0.39314 0.40304 0.40665 0.41222 0.42065 0.42313 0.42643 0.43712 0.44027 0.44773 0.45087 0.45606 0.46920 0.47530 0.48804 0.49452 0.50101 0.50960 0.52112 0.53309 0.54126 0.55164 0.55684 0.56736 0.57932 0.58292 0.58918 0.61035 0.61330 0.62203 0.63001 0.63425 0.65174 0.66238 0.67801 0.68477 0.70354 0.70704 0.73360 0.74516 0.75370 0.76534 0.77096 0.77847 0.78609 0.79363 0.80524 0.81390 0.81581 0.83014 0.83132 0.84396 0.85032 0.86043 0.88102 0.90038 0.90235 0.91244 0.92143 0.93326 0.93586 0.94251 0.96555 0.96867 0.97626 0.98617 1.00480 1.01253 1.01911 1.02708 1.03357 1.04308 1.04612 1.05604 1.06822 1.07072 1.07244 1.07552 1.09392 1.10363 1.11072 1.12549 1.13099 1.13719 1.13891 1.14102 1.15841 1.16999 1.17938 1.19238 1.20410 1.22097 1.23122 1.24279 1.25020 1.26203 1.27214 1.27706 1.28968 1.31062 1.32168 1.34430 1.35687 1.42807 1.49207 1.53675 1.68367 1.73863 1.75623 1.76872 1.77369 1.82029 22.24559 22.44017 22.45263 22.49608 22.50832 22.51869 22.52457 22.53455 22.57771 22.58892 22.59750 22.60256 22.62251 22.64251 22.68620 22.69276 22.71882 22.73838 22.75897 22.77720 22.79001 22.84401 31.53411 41.50762 41.52528 41.53817 41.55255 41.56203 41.57910 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.277224 -0.212435 -0.258174 -0.268077 -0.280627 -0.180677 -0.076422 0.153559 0.135678 0.485055 0.201779 0.550214 -0.000473 0.068841 -0.575995 -0.070214 -0.506437 -0.021221 0.004068 -0.528197 -0.377677 -0.608445 0.154323 0.054961 -0.206830 -0.621211 -0.618314 -0.498595 -0.502705 0.264792 0.218348 0.259817 0.242601 0.213909 0.231245 0.269475 0.247178 0.245878 0.235041 0.189436 0.217729 0.225092 0.221039 0.188804 0.210279 0.255479 0.227456 0.223303 0.216885 0.277685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.277224 -0.212435 -0.258174 -0.268077 -0.280627 -0.180677 -0.076422 0.153559 0.135678 0.485055 0.201779 0.550214 -0.000473 0.068841 -0.092855 -0.070214 -0.246621 -0.021221 0.004068 -0.285596 0.067477 -0.338970 0.154323 0.054961 0.286226 0.020996 0.016620 0.194618 0.215168 0.00000 -4.35878378e-01 -5.21087521e-01 -7.02375487e-01 4.60486277e+02 -3.38259482e+01 3.20397511e+02 1.77539978e+01 1.48275931e+01 1.42904201e+02 -29.4967 -3.2140 -1.0085 0.0004 0.0009 0.0010 8.3822 21.1310 25.1416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.3632 21.1006 25.0102 33.0463 41.6749 42.9904 61.6585 76.8018 100.2280 109.0196 109.7106 125.2043 147.9830 150.1427 164.2370 177.9668 190.1403 214.2944 220.8237 232.5227 246.0605 246.9283 276.4655 286.7948 302.2816 318.0607 330.2706 339.6956 354.8413 371.6430 383.4931 403.4532 421.0586 437.1906 444.6587 453.3645 460.7302 473.5503 488.8343 530.4003 548.8211 587.3057 628.7607 631.2496 652.9961 664.1599 676.9789 693.3044 720.5640 725.7555 748.2830 771.0670 779.1172 807.6538 812.1013 822.3489 828.1759 844.7363 856.6089 861.2882 898.2290 905.1270 942.7629 975.5108 978.4795 995.3223 1012.0364 1022.5309 1029.0546 1036.3485 1053.4619 1061.7493 1072.9991 1092.1696 1093.6533 1103.2781 1105.5995 1107.4210 1119.7317 1133.2997 1145.7253 1151.1592 1166.0579 1169.5786 1189.0114 1206.2637 1221.2776 1262.9718 1274.9920 1283.9790 1295.7227 1301.0444 1330.1537 1361.9443 1366.1447 1372.4254 1394.1998 1395.8174 1414.1037 1419.7043 1429.5165 1440.7538 1442.6062 1449.6827 1451.9127 1452.6786 1454.4290 1461.6567 1463.6811 1470.0716 1471.9293 1476.8009 1479.1964 1481.6106 1482.3200 1488.0365 1501.4307 1507.1052 1587.1945 1592.5196 1616.1875 1629.7430 1669.1875 2848.2626 2854.9415 2869.5851 2983.0421 2991.1615 3014.0043 3016.2338 3017.3561 3023.0765 3029.5960 3074.8187 3081.0055 3087.6775 3093.4934 3102.9389 3104.9733 3125.2981 3133.1021 3136.0158 3164.5699 3171.4612 2.2029 4.3511 2.4686 4.9957 3.9327 3.6505 2.4137 3.2544 2.6907 2.3792 3.6555 5.7931 1.8834 2.8619 2.9599 3.2807 3.4189 5.7829 4.8633 1.1716 1.5524 2.2585 4.6155 5.2508 4.5754 4.3625 3.7958 2.8471 4.4535 6.6623 5.2256 4.6919 3.1666 5.0588 5.4541 4.2989 4.6002 6.8671 7.3185 8.1124 5.3235 5.3056 6.7331 5.6633 7.5042 6.3872 6.9210 10.8225 7.5099 5.5871 6.4248 5.7183 2.4949 3.1762 2.3192 5.8726 2.5805 4.4737 6.8761 4.7136 1.6778 7.7112 7.0311 3.7209 1.5889 6.0271 3.0308 6.7341 1.9908 2.0485 2.5991 1.4578 2.7884 1.3421 3.0458 3.4797 1.3408 1.4179 1.0377 1.4098 1.5442 1.4706 1.8171 1.6250 1.7887 2.6487 1.6727 2.5292 3.7757 2.9913 1.2335 1.5399 5.1931 1.4768 1.3259 4.1133 2.8314 3.6339 3.3383 1.1657 1.4941 1.5173 1.1814 2.4931 1.1460 2.4959 1.5755 1.0596 1.0955 1.0537 1.0591 1.1091 1.0664 1.1069 1.1764 1.0822 5.7152 4.0077 8.9752 9.7485 8.5004 8.1228 12.9033 1.0570 1.0633 1.0633 1.0325 1.0322 1.0623 1.0728 1.0860 1.0536 1.0727 1.1012 1.1003 1.0995 1.0997 1.1007 1.1189 1.1052 1.0880 1.1055 1.0953 1.0932 0.0011 0.0011 0.0009 0.0032 0.0040 0.0040 0.0054 0.0113 0.0159 0.0167 0.0259 0.0535 0.0243 0.0380 0.0470 0.0612 0.0728 0.1565 0.1397 0.0373 0.0554 0.0811 0.2079 0.2545 0.2463 0.2600 0.2439 0.1936 0.3304 0.5422 0.4528 0.4500 0.3308 0.5697 0.6354 0.5206 0.5753 0.9073 1.0304 1.3447 0.9447 1.0782 1.5683 1.3296 1.8853 1.6600 1.8688 3.0650 2.2974 1.7339 2.1195 2.0031 0.8923 1.2207 0.9012 2.3399 1.0428 1.8809 2.9728 2.0602 0.7975 3.7221 3.6820 2.0862 0.8963 3.5179 1.8289 4.1484 1.2421 1.2963 1.6994 0.9683 1.8915 0.9433 2.1464 2.4955 0.9656 1.0245 0.7666 1.0668 1.1943 1.1482 1.4557 1.3097 1.4899 2.2707 1.4699 2.3770 3.6163 2.9056 1.2202 1.5358 5.4135 1.6139 1.4580 4.5648 3.2426 4.1714 3.9331 1.3843 1.7989 1.8557 1.4486 3.0870 1.4234 3.1032 1.9636 1.3338 1.3828 1.3416 1.3519 1.4251 1.3747 1.4317 1.5230 1.4119 7.5909 5.3632 13.3216 14.5665 13.0820 12.7114 21.1817 5.0524 5.1064 5.1586 5.4130 5.4410 5.6859 5.7505 5.8257 5.6731 5.8010 6.1343 6.1541 6.1760 6.2003 6.2443 6.3555 6.3604 6.2928 6.4056 6.4626 6.4786 14.4288 0.2872 1.5187 0.8732 2.3399 1.4918 0.7156 8.3758 0.1937 0.6378 1.9924 1.6709 1.9428 0.9118 0.6908 0.5278 1.3509 3.7403 5.5959 0.5084 0.1834 2.5855 0.9470 1.9223 4.2497 4.5427 2.9651 4.4956 3.0581 3.8596 1.5646 2.6609 1.0134 7.2869 1.4934 1.0028 9.1549 4.9089 3.7771 13.5001 3.2368 6.7179 3.3925 6.2003 4.2021 2.4364 0.5054 0.5280 4.2382 13.2701 9.5770 8.8125 2.6535 0.3285 9.7063 31.5506 42.4638 15.2456 69.3656 18.3066 51.4076 20.7622 47.5727 170.3832 36.0589 56.4713 8.9764 2.1641 89.0909 65.8661 53.0384 4.3255 183.3157 4.2377 32.5391 9.3483 16.7675 15.2600 0.0059 15.2345 4.4973 43.8186 9.1148 10.4258 108.5354 31.9871 5.5883 18.0473 65.8929 367.3983 8.0903 26.3970 121.9741 6.1110 7.4086 82.1179 185.0646 107.3786 2.2466 2.6600 36.2439 58.1360 3.9117 18.4881 10.0359 136.3190 27.8457 10.9398 25.2044 25.8284 22.8376 10.6062 15.5698 10.7473 3.9904 25.1662 2.8289 50.2027 86.4102 25.8899 0.6695 13.0233 378.3745 65.7670 87.4676 178.1574 83.2802 79.7162 14.0530 41.9396 35.2996 143.0896 48.0324 26.4854 46.3214 33.7748 43.2804 38.1964 24.3938 18.3983 4.6056 12.1819 14.6013 3.5762 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 -0.01 -0.02 0.08 -0.01 -0.02 0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 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