Gaussian 09 GINC-KIMIK2019 CBGUSER 000244474 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,17,18,12,13,14,10,7,5,3,4,6,8,11,9,15,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,17.3,18.1/rA:51OO1CCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s1s8;s9;s9;s10;s1s2s9;s12;s13;s14;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12122.inp" -scrdir="/scratch/" chk=000244474.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244474 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 11 15 15 4 5 20 21 6 22 23 7 24 25 8 26 27 10 28 29 11 30 31 12 13 15 32 14 33 34 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 48 19 49 50 51 1.4607 1.3782 1.2085 1.5348 1.5345 1.1072 1.1075 1.533 1.1071 1.1072 1.5347 1.1071 1.1071 1.5329 1.1173 1.1078 1.5343 1.1072 1.1072 1.526 1.1095 1.1081 1.5413 1.5395 1.5182 1.1212 1.5358 1.1076 1.1071 1.1058 1.104 1.5245 1.1101 1.1082 1.525 1.1081 1.1104 1.5005 1.111 1.109 1.0961 1.1073 1.0956 1.0974 1.0964 1.0963 1.3316 1.0919 1.0797 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 10 10 28 6 6 6 11 11 30 12 12 12 13 13 15 7 7 7 14 14 33 1 1 1 8 8 35 9 9 9 16 16 37 9 9 9 17 17 39 10 10 10 18 18 41 1 1 2 12 12 12 43 43 44 13 13 13 46 46 47 14 14 19 18 18 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 15 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 13 15 32 15 32 32 14 33 34 33 34 34 8 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 2 9 9 43 44 45 44 45 45 46 47 48 47 48 48 19 49 49 50 51 51 118.3221 111.4482 109.9069 109.8343 109.9075 109.9093 105.6741 111.2821 109.8781 109.8145 109.9895 109.9438 105.7872 111.3964 109.8674 109.8922 109.8699 109.8724 105.7904 111.6536 109.9337 110.2756 109.2594 110.1918 105.3312 111.387 109.8599 109.8572 109.92 109.9078 105.7557 112.3332 109.7089 110.2444 109.2575 109.0534 106.0422 111.5832 108.3968 109.2515 109.2472 109.3859 108.9319 111.4069 109.9894 109.9047 109.5531 109.9826 105.8537 108.2561 109.6169 102.2996 113.094 112.5582 110.4193 112.1943 109.71 109.0707 109.9517 109.7871 105.9299 112.1171 109.1945 109.7324 109.7532 109.9252 105.9269 111.6371 110.0453 109.7776 108.7924 111.0594 105.3343 121.7842 108.393 129.8228 111.9486 111.7658 111.2256 106.9363 107.5524 107.1439 111.7686 111.075 111.9229 107.1252 107.2568 107.4354 123.702 114.8507 121.4424 123.206 123.949 112.845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 15 15 15 11 11 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 13 15 15 15 32 32 32 12 12 12 15 15 15 32 32 32 12 12 13 13 32 32 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 41 41 42 42 14 14 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 8 35 36 2 9 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 33 34 14 33 34 14 33 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 1 2 1 2 1 2 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 19 49 19 49 19 49 50 51 50 51 102.4396 -21.3435 -138.524 5.8295 -174.0842 179.8866 57.8172 -58.1453 57.7896 -64.2798 179.7577 -58.0641 179.8664 63.904 179.9259 57.9385 -58.0666 -57.9774 -179.9648 64.0301 57.92 -64.0674 179.9275 -178.8742 -57.4421 58.267 -56.8693 64.5628 -179.7281 59.2327 -179.3352 -63.6261 179.8974 -58.0632 57.8753 -58.1166 63.9227 179.8613 57.8784 179.9178 -64.1437 -175.918 62.3525 -54.0699 62.2601 -59.4694 -175.8918 -53.0115 -174.741 68.8366 179.9695 -58.3533 57.8065 57.9649 179.6421 -64.1981 -58.0377 63.6395 179.7993 -73.5172 48.1499 174.1537 48.4693 170.1364 -63.8598 163.9591 -74.3738 51.63 174.9987 -62.4792 53.1359 -64.6591 57.8631 173.4781 53.9171 176.4392 -67.9457 -171.7697 -49.9149 65.7789 68.3883 -169.7569 -54.0631 -50.7664 71.0885 -173.2178 116.426 -63.4785 -121.7882 58.3073 -2.3524 177.7431 179.7659 -59.3274 56.1623 57.8359 178.7425 -65.7678 -58.1161 62.7906 178.2803 -59.2438 60.6958 -179.5965 178.3712 -61.6893 58.0184 62.2093 -177.8512 -58.1435 -61.3771 179.0394 58.9576 177.088 57.5045 -62.5773 60.9647 -58.6188 -178.7006 -137.2681 43.5314 101.0979 -78.1026 -14.3925 166.407 -178.9859 1.0425 0.1638 -179.8078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 12478 LenP2D= 38003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.28D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00247 0.00258 0.00293 0.00306 0.00307 0.00317 0.00326 0.00330 0.00378 0.00401 0.00433 0.00447 0.00592 0.00873 0.01680 0.02848 0.02974 0.02995 0.03386 0.03406 0.03417 0.03421 0.03438 0.03461 0.03468 0.03564 0.03832 0.04063 0.04142 0.04593 0.04741 0.04770 0.04775 0.04777 0.04781 0.04789 0.04796 0.04806 0.04891 0.04966 0.05392 0.05515 0.05541 0.05569 0.05581 0.05615 0.05802 0.06642 0.08327 0.08382 0.08389 0.08409 0.08431 0.08453 0.08522 0.08552 0.08686 0.09394 0.11614 0.12154 0.12214 0.12244 0.12267 0.12281 0.12293 0.12306 0.12386 0.12611 0.12873 0.13783 0.15414 0.15879 0.15976 0.15990 0.16001 0.16013 0.16018 0.16042 0.16071 0.16776 0.18379 0.21744 0.21852 0.21886 0.21905 0.21910 0.21918 0.21954 0.22010 0.22680 0.22793 0.24136 0.24332 0.25219 0.25793 0.27512 0.28305 0.28636 0.28876 0.28992 0.29014 0.29039 0.29147 0.29243 0.29644 0.30026 0.30345 0.30820 0.31211 0.31776 0.32259 0.32475 0.32545 0.32607 0.32663 0.32710 0.32795 0.32803 0.32833 0.32848 0.32859 0.32868 0.32895 0.32899 0.32901 0.32903 0.32906 0.32907 0.32928 0.32954 0.33105 0.33241 0.33574 0.33847 0.34006 0.34091 0.34126 0.34154 0.34561 0.35008 0.36031 0.37710 0.38648 0.49683 0.60657 0.91502 RFO step: Lambda=-5.22951586D-09. 1 2 0.00047530 0.00000007 0.00000004 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.83111 2.64791 2.36970 2.92013 2.92029 2.09816 2.09774 2.91924 2.09818 2.09857 2.92009 2.09814 2.09781 2.91757 2.09396 2.09581 2.91981 2.09837 2.09778 2.89864 2.09353 2.09807 2.93552 2.94672 2.88299 2.09072 2.93392 2.09452 2.09757 2.08833 2.08536 2.91611 2.09206 2.09376 2.91594 2.09363 2.09280 2.86117 2.10017 2.09312 2.09059 2.08957 2.08854 2.08865 2.08865 2.08971 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1.87532 1.94626 1.93284 1.94090 1.87820 1.87814 1.88478 2.19058 2.01751 2.07507 2.12539 2.11968 2.03812 1.97890 -0.15981 -2.21226 -0.02232 3.09594 3.13932 1.00939 -1.01344 1.00808 -1.12185 3.13850 -1.01170 3.14155 1.11871 3.13184 1.00260 -1.01990 -1.02056 3.13339 1.11088 1.00004 -1.12919 3.13149 -3.13190 -1.00945 1.01629 -1.00254 1.11992 -3.13753 1.02252 -3.13822 -1.11248 3.13571 -1.01688 1.00468 -1.01798 1.11262 3.13418 1.00446 3.13506 -1.12656 -3.11285 1.02608 -1.01465 1.04814 -1.09612 -3.13685 -0.97607 -3.12033 1.12213 3.12871 -1.02754 1.00341 0.99786 3.12480 -1.12744 -1.02314 1.10379 3.13474 -1.18263 0.92071 3.08341 0.96920 3.07254 -1.04794 2.97988 -1.19997 0.96273 3.04857 -1.09369 0.92233 -1.12474 1.01618 3.03220 0.94634 3.08727 -1.17990 -3.07353 -0.94864 1.06291 1.08704 -3.07125 -1.05969 -0.96377 1.16113 -3.11051 2.23332 -0.93211 -1.92278 1.19498 0.14151 -3.02391 -3.10674 -0.99188 1.03297 1.04296 -3.12536 -1.10051 -0.97996 1.13491 -3.12343 -0.99116 1.11073 -3.08739 -3.11892 -1.01703 1.06803 1.11708 -3.06421 -0.97916 -1.09672 3.09544 0.99967 3.08136 0.99034 -1.10544 1.03420 -1.05683 3.13058 -2.13627 0.99747 2.04389 -1.10556 0.00581 3.13955 3.13697 -0.00488 0.00347 -3.13838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001714 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399903e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 11 15 15 4 5 20 21 6 22 23 7 24 25 8 26 27 10 28 29 11 30 31 12 13 15 32 14 33 34 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 48 19 49 50 51 1.4982 1.4012 1.254 1.5453 1.5454 1.1103 1.1101 1.5448 1.1103 1.1105 1.5452 1.1103 1.1101 1.5439 1.1081 1.1091 1.5451 1.1104 1.1101 1.5339 1.1078 1.1103 1.5534 1.5593 1.5256 1.1064 1.5526 1.1084 1.11 1.1051 1.1035 1.5431 1.1071 1.108 1.543 1.1079 1.1075 1.5141 1.1114 1.1076 1.1063 1.1058 1.1052 1.1053 1.1053 1.1058 1.3572 1.1025 1.096 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 10 10 28 6 6 6 11 11 30 12 12 12 13 13 15 7 7 7 14 14 33 1 1 1 8 8 35 9 9 9 16 16 37 9 9 9 17 17 39 10 10 10 18 18 41 1 1 2 12 12 12 43 43 44 13 13 13 46 46 47 14 14 19 18 18 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 15 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 13 15 32 15 32 32 14 33 34 33 34 34 8 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 2 9 9 43 44 45 44 45 45 46 47 48 47 48 48 19 49 49 50 51 51 117.8442 113.4459 109.2021 109.2348 109.2493 109.2721 106.1802 112.9814 109.3152 109.2583 109.3728 109.4271 106.264 113.1859 109.2802 109.3131 109.253 109.3338 106.2389 113.0083 109.1117 109.6051 109.1372 109.4229 106.335 113.3197 109.2725 109.2896 109.2483 109.257 106.2072 113.8773 109.954 109.6188 109.1567 107.3142 106.6404 110.7499 110.3298 109.7647 109.0897 109.035 107.8095 112.7953 109.7567 109.3794 109.0906 109.2278 106.3864 110.0449 108.3991 104.579 111.7943 111.4966 110.2405 114.041 108.4327 107.7051 109.8049 109.5643 107.0415 114.196 107.4946 108.3601 109.5432 110.0252 106.9456 112.8802 108.1833 109.6812 109.3752 109.8242 106.6945 123.4538 111.2783 125.253 111.2832 111.2282 110.823 107.9686 107.9283 107.4477 111.5138 110.7435 111.2052 107.6136 107.6082 107.99 125.51 115.5955 118.8931 121.7758 121.4476 116.7766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 15 15 15 11 11 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 13 15 15 15 32 32 32 12 12 12 15 15 15 32 32 32 12 12 13 13 32 32 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 41 41 42 42 14 14 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 11 11 11 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 8 35 36 2 9 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 33 34 14 33 34 14 33 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 1 2 1 2 1 2 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 19 49 19 49 19 49 50 51 50 113.3592 -9.1797 -126.7765 -1.2746 177.3857 179.8658 57.8305 -58.0703 57.7546 -64.2808 179.8185 -57.9698 179.9948 64.0941 179.4328 57.4375 -58.4442 -58.4822 179.5224 63.6408 57.2892 -64.7062 179.4122 -179.4449 -57.8382 58.2273 -57.4419 64.1648 -179.7697 58.5859 -179.8074 -63.7419 179.6552 -58.2698 57.5566 -58.3343 63.7407 179.5671 57.5438 179.6188 -64.5548 -178.3554 58.7905 -58.1358 60.0522 -62.8018 -179.7282 -55.9258 -178.7798 64.2938 179.2479 -58.8879 57.478 57.1594 179.0236 -64.6105 -58.6353 63.2289 179.5948 -67.7489 52.7647 176.6774 55.5401 176.0537 -60.0336 170.7437 -68.7428 55.1699 174.6724 -62.6616 52.8485 -64.4413 58.2247 173.7348 54.2257 176.8917 -67.5982 -176.0809 -54.3352 60.9166 62.3008 -175.9535 -60.7017 -55.2008 66.5448 -178.2033 127.9879 -53.3808 -110.1393 68.4919 8.1337 -173.235 -178.0098 -56.8369 59.1784 59.7508 -179.0762 -63.0609 -56.1543 65.0187 -178.966 -56.7759 63.6546 -176.8816 -178.6891 -58.2587 61.2051 64.0171 -175.5524 -56.0886 -62.8183 177.3736 57.2951 176.5701 56.762 -63.3165 59.2761 -60.532 179.3895 -122.39 57.1584 117.116 -63.3355 0.342 179.8904 179.733 -0.2807 0.1981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,12,13,14,10,7,5,3,4,6,8,11,9,15,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,17.3,18.1/rA:51OO1CCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s1s8;s9;s9;s10;s1s2s9;s12;s13;s14;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7648255 0.0877713 0.0815967 -9.89494 -9.89471 -9.89419 -9.89245 -9.88782 -9.88481 -9.88370 -9.88360 -9.88256 -9.88178 -9.88164 -9.87822 -9.87796 -9.87635 -1.02032 -0.93813 -0.74858 -0.73781 -0.72787 -0.70746 -0.68342 -0.68066 -0.65011 -0.62556 -0.60660 -0.57224 -0.54155 -0.53871 -0.52146 -0.51558 -0.51218 -0.49305 -0.48631 -0.45687 -0.43513 -0.42806 -0.41434 -0.40857 -0.40102 -0.39438 -0.39038 -0.38503 -0.38183 -0.37676 -0.36714 -0.36135 -0.35738 -0.34907 -0.34288 -0.34102 -0.33669 -0.32199 -0.31560 -0.31336 -0.30671 -0.30125 -0.29790 -0.29040 -0.28901 -0.28722 -0.28446 -0.28141 -0.27694 -0.27659 -0.27264 -0.26686 -0.25784 -0.24115 -0.22456 -0.21801 -0.02853 -0.01260 0.06802 0.07544 0.08596 0.08826 0.09340 0.09753 0.10296 0.10473 0.11433 0.11664 0.12142 0.12763 0.13232 0.13400 0.13639 0.14223 0.14503 0.15107 0.15353 0.15597 0.16210 0.16378 0.16920 0.17195 0.17662 0.17815 0.18030 0.18410 0.18653 0.18923 0.19345 0.19445 0.19760 0.20229 0.20662 0.21319 0.21442 0.21827 0.22220 0.22654 0.23054 0.23768 0.24116 0.24358 0.24606 0.25484 0.25789 0.26122 0.26958 0.27247 0.28238 0.28631 0.28918 0.29814 0.30016 0.30319 0.31031 0.31404 0.31583 0.32105 0.33057 0.33557 0.34492 0.34853 0.35690 0.36361 0.36631 0.37604 0.38081 0.38764 0.39176 0.40439 0.40980 0.41464 0.42313 0.43311 0.44355 0.44389 0.45092 0.45615 0.46284 0.47759 0.48520 0.50015 0.50563 0.51110 0.51449 0.51792 0.53021 0.53750 0.53820 0.55085 0.55922 0.56900 0.59156 0.59550 0.60357 0.62814 0.64123 0.68392 0.69317 0.72464 0.77783 0.79780 0.81310 0.83694 0.84664 0.85246 0.87823 0.88216 0.89701 0.90963 0.92782 0.93583 0.95607 0.95809 0.97867 0.98123 0.99574 1.00747 1.01362 1.02288 1.02681 1.03770 1.04491 1.05413 1.07471 1.08100 1.08908 1.10032 1.10688 1.11867 1.12578 1.12808 1.13741 1.14902 1.16562 1.17213 1.17813 1.18212 1.18782 1.19972 1.21178 1.21836 1.23384 1.26988 1.29489 1.31376 1.32641 1.36007 1.37165 1.38811 1.42635 1.43694 1.49258 1.55147 1.74876 1.80151 22.42025 22.42729 22.50413 22.54427 22.55644 22.58117 22.59812 22.61688 22.64391 22.66222 22.67046 22.67837 22.68647 22.69053 22.69850 22.70563 22.71718 41.54744 41.57437 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 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0.03304 -0.00304 0.04116 0.04479 -0.03109 -0.04199 -0.04535 -0.03761 -0.00554 0.02082 0.03182 0.00918 -0.13773 0.00075 -0.00041 0.00919 0.00526 0.00396 0.00478 0.05252 0.01515 -0.07958 -0.01928 -0.11810 0.02417 0.06176 0.02010 0.03645 0.05635 -0.05043 0.00340 -0.05680 0.07770 0.05814 -0.01957 -0.05915 0.02423 0.05627 -0.11835 -0.00819 0.00260 -0.02272 -0.00673 0.01404 0.01214 -0.01161 -0.01111 0.03541 -0.01229 -0.00049 -0.00232 0.00000 -0.00015 -0.00087 0.00054 0.00108 0.01254 0.01488 -0.01880 -0.02521 0.02154 0.01030 0.02838 0.01824 -0.03924 -0.01351 0.01236 -0.03469 -0.01711 0.00027 0.01256 -0.00254 0.01200 0.03552 -0.01050 0.02690 -0.02180 -0.01967 -0.01826 0.00636 -0.04603 -0.03142 -0.00522 -0.00168 0.00402 0.01169 -0.02871 -0.00461 -0.03368 0.05674 -0.00624 0.01267 0.01156 -0.01101 -0.00207 0.06720 0.07314 0.02733 0.03574 -0.03359 0.06153 -0.01106 0.01962 -0.00311 0.03001 -0.02291 0.02990 0.04920 -0.03634 -0.05518 -0.03250 -0.02037 0.01513 0.03123 0.04047 0.04787 0.05181 -0.00192 0.01018 0.07004 0.04107 -0.01834 0.02184 0.04968 -0.03288 -0.00298 -0.01834 -0.01140 -0.03462 -0.01915 -0.00177 -0.04837 -0.03010 -0.00329 0.03350 0.02531 0.01778 0.02408 -0.00032 0.00574 -0.00407 -0.00240 -0.01365 0.02995 0.02876 0.02246 0.00187 0.03424 0.02479 -0.02722 -0.10434 0.05775 -0.00089 -0.00221 0.00640 -0.00077 0.00150 -0.00161 0.01997 0.10336 0.06444 0.12449 0.10513 0.01118 -0.09343 0.01194 0.02270 -0.14224 0.06946 0.00467 -0.00465 0.11942 -0.05856 -0.00017 0.08523 0.01999 -0.08956 -0.15391 0.06930 -0.17331 0.00242 0.28579 0.28451 0.15519 0.24815 0.16174 0.03341 0.14632 0.44197 -0.13160 -0.18488 -0.10380 -0.03712 0.23642 0.43337 -0.69177 -0.62444 -0.66440 0.08738 0.09317 0.05662 0.02951 0.25973 0.15274 0.18819 -0.03026 -0.06624 -0.02763 -0.00989 -0.00079 -0.00118 0.00623 0.02113 -0.00425 0.00116 0.00006 -0.00004 0.00002 0.00006 -0.00010 0.00003 0.00040 0.00010 0.00017 -0.00067 0.00004 -0.00169 -0.00753 -0.00017 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00077 0.00000 0.00003 0.00000 0.00147 0.00021 0.00002 0.00006 -0.00030 0.00027 0.00001 0.00125 0.00000 0.00000 0.00005 -0.00004 0.00005 0.00073 -0.00211 0.00366 -0.00051 0.00704 0.01156 -0.01032 -0.01649 -0.02145 -0.01866 -0.00280 0.00967 0.01577 0.00549 -0.05950 0.00042 0.00001 0.00415 0.00779 -0.00736 0.00247 0.01435 0.00844 -0.03484 -0.00995 -0.05522 0.01357 0.03098 0.01281 0.02120 0.03045 -0.03034 0.00075 -0.03741 0.05096 0.04258 -0.01758 -0.04275 0.01933 0.04729 -0.10290 -0.00720 0.00230 -0.02075 -0.01037 0.01404 0.01090 -0.00715 -0.01165 0.03886 -0.01521 -0.00092 -0.00764 0.00065 -0.00548 -0.02082 -0.01318 0.01043 0.07469 0.08387 -0.08877 -0.05573 0.10723 0.30064 0.14370 0.30869 -0.41392 -0.11318 0.08338 -0.27547 -0.05385 -0.01385 0.05070 -0.02238 0.04020 0.24660 -0.06368 -0.05041 -0.25415 -0.06869 0.08544 0.09800 -0.43523 -0.45917 -0.16288 -0.14869 0.08559 0.08845 -0.17588 0.03953 -0.31640 0.60419 -0.06521 0.34496 0.08904 -0.20660 0.13090 0.83567 0.97405 0.42896 0.39927 -0.41696 0.68860 -0.09109 0.22345 0.06062 0.52140 -0.29038 0.36793 0.71216 -0.34091 -0.60062 -0.23773 -0.01656 0.24299 0.30753 0.70407 0.94918 0.40588 -0.07164 0.35963 0.78949 0.26189 -0.35041 0.26301 0.68283 -0.19962 -0.02541 -0.03356 0.10435 -0.25073 -0.20201 0.34349 -0.46302 -0.33204 0.04184 -0.02082 -0.52822 0.30771 -0.39226 0.59975 0.67974 0.56737 -0.58015 -0.55480 -1.70363 -0.31662 0.59322 0.09731 0.66069 0.97078 -0.42365 -1.01872 -0.39441 -0.11102 0.11382 0.07128 -0.09312 -0.03135 -0.13765 0.05986 -0.41132 -0.38394 -0.49360 -0.33752 -0.17086 0.41362 -0.16894 -0.17875 0.47922 -0.20922 0.03188 -0.01728 -0.21492 0.17105 0.03694 -0.11967 0.00607 0.14330 0.25529 -0.11733 0.34286 0.05341 -0.54053 -0.43312 -0.28639 -0.44448 -0.37805 -0.06925 -0.25417 -1.03224 0.21243 0.53427 0.12883 0.14719 -0.54559 -0.93166 1.64404 1.41434 1.45893 0.03365 -0.32119 0.26166 -0.30448 -1.64364 -0.83009 -0.94062 0.13642 0.29003 0.13888 0.04930 0.00649 -0.00237 -0.01072 -0.03583 0.00103 0.00814 0.00074 -0.01567 -0.00665 0.01803 0.02045 0.00053 -0.01995 -0.00168 -0.00217 0.00579 -0.00366 0.01513 0.08296 0.00024 0.00021 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.1906 0.3314 1.4411 1.4909 -126.1181 -112.5254 -125.8087 -5.3137 4.5846 0.0277 -4.6340 8.9587 -4.3246 -5.3137 4.5846 0.0277 120.6153 16.3553 5.9320 24.4170 8.4685 21.8551 11.4553 2.9988 -0.5270 1.5084 -15844.6187 -1648.0839 -501.2731 -725.9836 -538.7231 -377.5573 -76.4825 -387.1564 -91.3656 -2763.0337 -2841.9124 -381.1830 -53.2192 -119.1121 -189.7238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,12,13,14,10,7,5,3,4,6,8,11,9,15,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,17.3,18.1/rA:51OO1CCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s1s8;s9;s9;s10;s1s2s9;s12;s13;s14;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7453659 0.0811177 0.0752303 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= 238 238 238 238 238 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 12184 LenP2D= 37028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.28D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.779983511480 -815.896939826118 -0.116956314639 -816.191718604386 -0.294778778268 -814.943383650428 1.248334953958 -816.170927473454 -1.227543823025 -816.318935758190 -0.148008284736 -816.319428457405 -0.000492699215 -816.319809524479 -0.000381067075 -816.319832378596 -0.000022854117 -816.319660659623 0.000171718973 -816.319660326002 0.000000333620 -816.319660967224 -0.000000641222 -816.319661008136 -0.000000040912 -816.319661042509 -0.000000034373 -816.319661044576 -0.000000002067 -816.319661044616 -0.000000000040 -816.319661044621 -0.000000000005 -816.319661045 17 8.127322597573e+02 -4.731959581774e+03 1.686265767869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49705964e-02 1.30392496e-01 5.66953857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003987124 -0.000877457 0.018457555 -0.012594732 0.000136981 -0.067799966 -0.001997373 0.003811579 0.004202662 0.002819815 -0.003642073 -0.003751313 0.002079052 -0.003797495 -0.004699439 0.001334097 -0.001053739 0.000752545 -0.002270630 0.003565072 0.004365163 0.000296474 0.004218456 0.000169711 0.003588778 -0.007134192 0.000132950 0.001957843 -0.002456785 -0.002837755 0.004575280 0.014049798 0.004991802 0.000340614 -0.007112825 -0.003454615 0.001813176 -0.006486256 -0.004158347 0.001574980 -0.000917179 -0.002940948 0.015863107 -0.008520224 0.057385361 -0.008358465 0.001248709 0.000136016 0.006267455 0.002423283 -0.001911469 0.013556390 0.008173461 -0.005362446 -0.019082726 -0.013613477 0.005297970 0.000359993 -0.001458715 0.001448689 -0.000299826 0.001414357 -0.001005318 0.000190195 -0.001522517 0.001635944 -0.000422511 0.001628949 -0.001233832 -0.000381942 0.001508039 -0.001309690 0.000329946 -0.001476719 0.001329458 -0.005672736 0.011150341 -0.001755972 -0.000517312 0.001374212 -0.000137263 -0.000417979 0.001424088 -0.001417532 0.000269853 -0.001357279 0.001318753 0.001435623 0.000486160 -0.000882255 -0.000272410 0.000998032 -0.001767756 -0.002374851 0.000145928 -0.010118061 0.000332261 -0.001167062 0.000453261 -0.000384431 0.001543853 -0.001236966 -0.001688594 0.000933804 0.000746983 -0.003275921 0.004364126 -0.001961953 0.001189032 0.001551730 0.000825900 0.001042800 0.000838257 0.000850744 -0.000767659 0.000148027 0.001329489 -0.001358123 0.000787044 0.001685542 0.002004146 0.002852786 0.000015467 -0.001892005 0.000270222 0.001039954 0.002316921 0.000678322 0.006283068 0.002732187 -0.006885381 0.001852248 -0.004545379 -0.004937027 -0.000663703 -0.001672200 0.004824561 -0.002074213 0.005295746 -0.001448096 -0.002637806 0.000150061 -0.000191524 0.006407814 -0.004964678 0.004642747 0.001327912 -0.011742345 0.004640362 0.004032161 0.009251876 -0.009777262 -0.003356506 0.067799966 0.008631557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.337206434273 -816.337227291406 -0.000020857134 -816.337008336862 0.000218954545 -816.337008445142 -0.000000108281 -816.337008568140 -0.000000122998 -816.337008595321 -0.000000027181 -816.337008618316 -0.000000022995 -816.337008620132 -0.000000001816 -816.337008620116 0.000000000016 -816.337008620 9 8.119049116832e+02 -4.658613763733e+03 1.650128960092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797754 -18.752504 -10.018052 -9.947354 -9.911273 -9.900350 -9.898501 -9.897131 -9.894815 -9.892468 -9.888466 -9.887633 -9.887164 -9.886252 -9.885889 -9.885533 -9.885305 -9.881763 -9.881424 -0.996028 -0.920774 -0.742136 -0.733180 -0.723797 -0.704081 -0.678011 -0.677487 -0.647150 -0.624295 -0.604578 -0.572182 -0.544974 -0.537142 -0.521747 -0.512841 -0.510196 -0.489346 -0.484202 -0.452826 -0.428306 -0.422962 -0.414584 -0.405707 -0.400161 -0.391608 -0.387968 -0.382742 -0.377156 -0.373574 -0.364084 -0.359956 -0.354093 -0.345886 -0.342670 -0.340382 -0.333929 -0.322378 -0.313103 -0.310055 -0.307357 -0.301292 -0.293260 -0.291805 -0.288343 -0.287180 -0.284818 -0.279027 -0.278020 -0.277350 -0.274817 -0.271730 -0.264232 -0.244536 -0.220893 -0.217346 -0.039443 -0.017502 0.057276 0.073828 0.081537 0.086896 0.093518 0.096159 0.097300 0.103672 0.113717 0.115941 0.122456 0.126313 0.130642 0.132498 0.137428 0.140026 0.146102 0.148079 0.151271 0.153372 0.157458 0.160611 0.163974 0.169897 0.172656 0.175716 0.176397 0.180223 0.182845 0.188726 0.189489 0.192490 0.195103 0.197511 0.200709 0.206423 0.207712 0.210928 0.212033 0.221706 0.226260 0.230152 0.234892 0.235388 0.238363 0.246060 0.256510 0.259158 0.262342 0.267399 0.279802 0.283240 0.288707 0.292254 0.296203 0.299908 0.306650 0.308028 0.311660 0.313161 0.320329 0.325734 0.331123 0.340052 0.346034 0.353934 0.357786 0.371665 0.375277 0.376848 0.382755 0.386555 0.393587 0.396648 0.404072 0.415973 0.426604 0.433860 0.440730 0.447701 0.453434 0.456133 0.478972 0.487219 0.489199 0.498057 0.501210 0.512326 0.516249 0.517924 0.524818 0.532678 0.549695 0.559177 0.572900 0.590111 0.604138 0.606811 0.637877 0.665054 0.692196 0.707211 0.751251 0.777896 0.813317 0.829244 0.836056 0.844650 0.865060 0.870188 0.887819 0.909841 0.920123 0.924334 0.948689 0.957543 0.977579 0.979258 0.989471 1.005360 1.006675 1.012382 1.022430 1.025597 1.032706 1.045820 1.049393 1.063870 1.073247 1.089565 1.098759 1.102472 1.115444 1.124634 1.126614 1.131079 1.141647 1.154195 1.158938 1.170281 1.174614 1.178158 1.184141 1.198180 1.214786 1.226215 1.271789 1.285765 1.309504 1.347571 1.365675 1.375499 1.383892 1.427164 1.459230 1.555012 1.739566 1.764173 22.407124 22.420172 22.493623 22.539293 22.551040 22.575857 22.593311 22.609510 22.638583 22.650907 22.659343 22.666573 22.675186 22.681526 22.690133 22.696378 22.699256 41.530809 41.567065 29.115690 29.116893 15.956724 15.958644 15.957113 15.957203 15.957366 15.958349 15.958299 15.957577 15.958317 15.957756 15.957914 15.958157 15.957044 15.958283 15.957802 15.957252 15.957387 2.485254 2.809668 1.399607 1.338175 1.386199 1.432401 1.387983 1.436152 1.503991 1.483677 1.485611 1.518487 1.453677 1.393063 1.423864 1.174890 1.244559 1.242950 1.607359 1.155147 0.867671 1.191956 0.959329 1.221150 1.156882 1.632829 1.216767 0.953336 1.169314 1.102476 1.240766 1.164341 1.186599 1.275512 1.189247 1.159952 1.346221 1.308874 1.265768 1.179364 1.255518 1.301843 1.180001 1.150582 1.230275 1.259247 1.177013 1.520928 1.452320 1.278943 1.129994 1.008846 1.639110 2.189703 2.373323 1.139973 2.295593 1.311826 2.112180 1.036629 1.192164 0.975379 1.018423 1.073090 1.048977 1.020304 1.060133 1.029349 1.094760 1.167905 1.000752 1.253672 1.153515 1.375774 1.074744 1.323753 1.300039 1.226395 1.252444 0.978835 1.049981 1.122475 1.254155 1.108513 1.163696 1.166473 1.140339 1.132859 1.267051 1.143325 1.133763 1.321009 1.221295 1.291109 1.285693 1.430112 1.199319 1.271621 1.510213 1.288339 1.426770 1.353993 1.329168 1.361034 1.377204 1.311646 1.581088 1.385585 1.286797 1.478958 1.247819 1.647239 1.498088 1.337511 1.581343 1.080333 1.188181 1.424599 1.542465 1.796396 1.526742 1.369460 1.795283 1.756473 1.867997 1.735391 1.660741 1.790963 1.938155 1.700250 1.683682 1.839718 1.868280 1.944822 2.713100 1.899524 2.312165 1.776371 2.027720 2.120288 2.174614 1.620516 2.419882 2.735523 2.472691 1.985044 2.530827 1.638303 2.566421 2.296557 1.593785 1.342072 2.227624 1.919843 1.661812 2.502746 1.722261 2.039128 2.231348 2.431779 2.636945 2.459678 2.387915 2.562509 2.907563 2.774828 2.936521 2.891302 2.937668 2.917598 3.012603 3.055101 3.098284 3.041915 3.098558 2.558544 3.018667 2.984953 3.018607 3.012661 3.003157 2.597099 2.975968 2.603141 2.919934 2.590807 2.699815 2.776834 2.681504 2.662789 2.702076 2.588385 2.714484 2.630695 2.694057 2.553367 2.568630 2.590492 2.566997 2.626128 2.596883 2.642346 2.650563 2.669087 2.748321 2.730883 2.723493 2.849069 2.869374 2.804332 2.791333 2.835073 2.804058 2.844976 5.188612 5.247827 57.408264 57.399819 57.411677 57.412682 57.406334 57.412798 57.411208 57.409277 57.400820 57.394949 57.384623 57.389487 57.374440 57.377439 57.381236 57.379406 57.380834 105.847145 105.840281 8.119049116832D+02 PT6229.700S 2018-01-24T12:39:34.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13236 0.85927 0.94915 0.88730 1.21387 1.02733 1.19765 0.43281 0.18147 0.36702 1.13243 0.85922 0.97130 0.83308 1.05650 1.26630 1.09482 0.36329 0.42059 0.21597 1.17429 0.81419 0.72358 0.61612 0.86972 0.89693 0.89537 0.06441 0.16733 0.16996 1.17428 0.81418 0.72276 0.61828 0.86983 0.89771 0.89615 0.05840 0.17264 0.16972 1.17429 0.81420 0.72396 0.61171 0.87041 0.89670 0.89480 0.06637 0.16593 0.17474 1.17427 0.81413 0.72229 0.62852 0.86840 0.90014 0.89770 0.04376 0.13449 0.15776 1.17429 0.81420 0.72403 0.61258 0.86880 0.89808 0.89518 0.06090 0.17069 0.16443 1.17428 0.81419 0.72602 0.60914 0.85962 0.90701 0.90427 0.03346 0.18558 0.16549 1.17429 0.81405 0.72640 0.57869 0.87636 0.85430 0.90910 0.00188 0.02416 0.12419 1.17429 0.81422 0.72512 0.61037 0.86853 0.89487 0.89697 0.07093 0.15484 0.17993 1.17439 0.81411 0.74506 0.63875 0.88545 0.73730 0.97279 0.10740 0.08413 0.19469 1.17428 0.81423 0.72362 0.62994 0.86644 0.87841 0.91853 0.07118 0.15896 0.17657 1.17428 0.81423 0.72354 0.63132 0.85312 0.89518 0.91561 0.07058 0.15133 0.18266 1.17426 0.81420 0.72692 0.63610 0.87333 0.90777 0.89822 0.07247 0.18291 0.17423 1.17459 0.81382 0.80646 0.25861 0.75238 0.86997 0.84419 0.16357 0.05473 0.07995 1.17421 0.81425 0.72377 0.69207 0.88867 0.92403 0.90986 0.15831 0.21498 0.20319 1.17421 0.81433 0.72518 0.68204 0.89863 0.90310 0.92190 0.17801 0.18943 0.22340 1.17448 0.81410 0.76321 0.42715 0.89294 0.94168 0.74974 0.01587 0.04105 0.20812 1.17440 0.81425 0.75401 0.57305 0.92781 0.93624 0.77680 0.22307 0.15546 0.28589 0.51517 0.28648 0.51490 0.28327 0.51504 0.28693 0.51512 0.29155 0.51531 0.28809 0.51535 0.28461 0.51820 0.29474 0.51352 0.27422 0.51491 0.28897 0.51524 0.28514 0.51074 0.27271 0.51172 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0.78033 0.21407 0.17802 0.27024 0.51347 0.29312 0.51365 0.29091 0.51357 0.29423 0.51369 0.29846 0.51377 0.29412 0.51379 0.29082 0.51530 0.27991 0.51283 0.28526 0.51352 0.29560 0.51388 0.29004 0.51189 0.27345 0.51038 0.29405 0.51253 0.26337 0.51354 0.27429 0.51389 0.29198 0.50751 0.25614 0.51581 0.26379 0.51096 0.26585 0.51398 0.28729 0.51400 0.28238 0.51161 0.26754 0.50993 0.29132 0.51299 0.28223 0.51046 0.27960 0.51204 0.26199 0.51073 0.27295 0.51173 0.26071 0.51073 0.27421 0.51035 0.27665 0.51563 0.27271 0.51329 0.27315 0.51302 0.26996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270390 -0.251548 -0.383174 -0.376688 -0.384738 -0.354801 -0.372472 -0.375867 -0.125611 -0.381895 -0.326318 -0.386846 -0.388552 -0.456274 0.221235 -0.702872 -0.697610 -0.034396 -0.598638 0.193408 0.195439 0.192201 0.187855 0.192109 0.195390 0.204793 0.201909 0.190885 0.196078 0.214655 0.195577 0.224098 0.212169 0.194134 0.236342 0.220402 0.223189 0.198730 0.203618 0.220852 0.198754 0.204773 0.209945 0.225962 0.216315 0.227561 0.215067 0.213001 0.211654 0.213562 0.217027 0.00000 1.09527434e-01 2.19958794e-01 5.73990335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2784 0.5591 1.4589 1.5870 -125.2854 -112.1582 -126.2516 -5.0259 6.3102 -1.7789 -4.0537 9.0736 -5.0199 -5.0259 6.3102 -1.7789 137.6798 21.2471 4.0505 32.0428 15.8265 28.2168 6.7417 4.4730 1.5654 9.2559 -17149.4420 -1729.7100 -437.6804 -690.7911 -461.6669 -264.6804 -71.4273 -373.8574 -66.9760 -3041.9844 -3081.4316 -383.5486 -135.9801 -149.1795 -145.3103 0 -816.3370086 8.318E-9 6.094E-6 -3.013809,6.7459686,-3.7321595,-3.736665,4.6914439,-1.3225743 C01 [X(C17H32O2)] 0.1095274 0.2199588 0.5739903 @ -0.000000278 -0.000025748 -0.000011991 0.000001094 -0.000004762 -0.000023342 0.000000007 -0.000001023 -0.000000769 0.000001425 0.000001442 -0.000002437 0.000000344 0.000001266 -0.000001489 -0.000002537 -0.000001379 -0.000004142 -0.000000277 0.000001604 0.000001599 0.000006605 -0.000003310 -0.000001176 0.000023294 -0.000002952 -0.000000558 -0.000001539 0.000000059 -0.000001505 -0.000000428 0.000011992 -0.000004862 -0.000015438 -0.000008911 -0.000000085 -0.000012970 -0.000012537 0.000003909 0.000003385 0.000004703 0.000002052 -0.000004175 0.000017962 0.000037287 0.000009567 0.000002340 0.000001449 0.000000989 0.000003335 0.000000430 -0.000000611 -0.000001723 0.000005444 0.000001663 0.000009281 0.000000769 -0.000000684 0.000000885 -0.000000129 0.000000510 -0.000001299 -0.000000809 0.000000622 0.000002311 -0.000001532 0.000001848 0.000001184 -0.000005117 0.000000689 0.000002097 -0.000003002 0.000001116 0.000002969 -0.000000036 0.000000470 -0.000001267 -0.000002648 0.000001657 -0.000002227 -0.000003680 -0.000000385 -0.000000844 0.000000787 -0.000000764 0.000000543 0.000002090 -0.000000735 0.000001788 -0.000005084 0.000000878 0.000002465 -0.000005445 -0.000000737 0.000002349 0.000001685 0.000000768 0.000005063 0.000002402 0.000000129 0.000002661 -0.000001375 0.000000903 -0.000004946 -0.000005336 0.000000538 0.000000664 -0.000011152 -0.000000160 -0.000004576 0.000003339 0.000000521 -0.000000585 0.000005370 0.000001290 -0.000001880 0.000000820 -0.000001709 -0.000002339 0.000000405 -0.000002173 -0.000002357 0.000002206 -0.000001130 0.000001881 0.000005702 -0.000003181 -0.000000068 0.000003981 -0.000002056 0.000002402 0.000004455 -0.000002648 -0.000001998 0.000005385 0.000000110 -0.000002904 -0.000006393 0.000000668 -0.000004584 -0.000000322 -0.000001769 0.000000008 -0.000000517 -0.000000716 0.000003779 0.000002168 -0.000001841 0.000004655 0.000004045 -0.000002146 0.000002526 0.000007156 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,12,13,14,10,7,5,3,4,6,8,11,9,15,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,17.3,18.1/rA:51OO1CCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s1s8;s9;s9;s10;s1s2s9;s12;s13;s14;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244474 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,17,18,12,13,14,10,7,5,3,4,6,8,11,9,15,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,17.3,18.1/rA:51OO1CCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s1s8;s9;s9;s10;s1s2s9;s12;s13;s14;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3820.inp" -scrdir="/scratch/" chk=000244474-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 000244474 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000053 0.086834 0.024263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.089129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.2429281479 254 584 254 75 75 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 51 51 51 1.00e+00 60 F C17H32O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,12,13,14,10,7,5,3,4,6,8,11,9,15,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,17.3,18.1/rA:51OO1CCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s1s8;s9;s9;s10;s1s2s9;s12;s13;s14;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7453660 0.0811177 0.0752303 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= 15931 NPrTT= 78310 LenC2= 12184 LenP2D= 37028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.28D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.811813443061 -815.878460769794 -0.066647326732 -816.142684110364 -0.264223340570 -814.877702154229 1.264981956135 -816.207028861833 -1.329326707604 -816.330820843487 -0.123791981654 -816.335953095616 -0.005132252129 -816.337132127452 -0.001179031836 -816.337176755075 -0.000044627623 -816.337026075552 0.000150679523 -816.337025506273 0.000000569278 -816.337026341171 -0.000000834897 -816.337026409521 -0.000000068351 -816.337026438931 -0.000000029410 -816.337026443968 -0.000000005036 -816.337026444043 -0.000000000076 -816.337026444099 -0.000000000055 -816.337026444 17 8.119046517858e+02 -4.658613230890e+03 1.650128624513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715719. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.80D+02 5.48D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.06D+01 3.43D+00. 153 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.81D-01 3.23D-02. 152 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.92D-05 6.16D-04. 59 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.23D-09 5.08D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.83D-14 3.02D-08. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 6.92D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.89D-15 Solved reduced A of dimension 674 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.094 -7.058 188.285 7.981 -1.856 152.559 290.118 -5.929 302.583 13.644 -7.184 295.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3761.700S 2018-01-24T12:55:19.000+01:00 -18.79776 -18.75252 -10.01807 -9.94735 -9.91128 -9.90035 -9.89850 -9.89713 -9.89482 -9.89247 -9.88847 -9.88763 -9.88717 -9.88626 -9.88589 -9.88554 -9.88531 -9.88177 -9.88143 -0.99603 -0.92078 -0.74214 -0.73318 -0.72380 -0.70408 -0.67801 -0.67749 -0.64715 -0.62430 -0.60458 -0.57218 -0.54498 -0.53714 -0.52175 -0.51284 -0.51020 -0.48935 -0.48420 -0.45284 -0.42831 -0.42297 -0.41459 -0.40571 -0.40016 -0.39161 -0.38797 -0.38274 -0.37716 -0.37357 -0.36409 -0.35996 -0.35410 -0.34589 -0.34267 -0.34038 -0.33393 -0.32238 -0.31310 -0.31006 -0.30736 -0.30129 -0.29326 -0.29181 -0.28834 -0.28718 -0.28482 -0.27903 -0.27802 -0.27735 -0.27482 -0.27173 -0.26423 -0.24454 -0.22090 -0.21735 -0.03945 -0.01750 0.05726 0.07383 0.08152 0.08688 0.09349 0.09615 0.09730 0.10367 0.11371 0.11593 0.12244 0.12630 0.13062 0.13250 0.13743 0.14003 0.14611 0.14808 0.15127 0.15337 0.15745 0.16061 0.16396 0.16989 0.17265 0.17571 0.17639 0.18022 0.18285 0.18872 0.18949 0.19249 0.19510 0.19751 0.20070 0.20641 0.20771 0.21092 0.21202 0.22171 0.22625 0.23014 0.23488 0.23537 0.23835 0.24605 0.25650 0.25915 0.26234 0.26739 0.27980 0.28324 0.28871 0.29224 0.29620 0.29990 0.30664 0.30802 0.31167 0.31316 0.32032 0.32573 0.33113 0.34003 0.34603 0.35392 0.35778 0.37167 0.37527 0.37684 0.38275 0.38655 0.39359 0.39665 0.40404 0.41596 0.42660 0.43385 0.44073 0.44768 0.45341 0.45613 0.47891 0.48719 0.48920 0.49805 0.50119 0.51232 0.51626 0.51792 0.52480 0.53268 0.54969 0.55917 0.57289 0.59010 0.60415 0.60680 0.63787 0.66500 0.69218 0.70720 0.75123 0.77790 0.81331 0.82923 0.83605 0.84464 0.86505 0.87018 0.88781 0.90982 0.92012 0.92433 0.94869 0.95754 0.97758 0.97926 0.98947 1.00535 1.00667 1.01238 1.02243 1.02559 1.03270 1.04581 1.04939 1.06386 1.07325 1.08957 1.09876 1.10247 1.11545 1.12464 1.12661 1.13107 1.14165 1.15419 1.15894 1.17028 1.17461 1.17815 1.18413 1.19818 1.21478 1.22621 1.27179 1.28576 1.30949 1.34757 1.36567 1.37548 1.38389 1.42715 1.45922 1.55501 1.73955 1.76415 22.40711 22.42017 22.49362 22.53929 22.55103 22.57585 22.59331 22.60951 22.63858 22.65090 22.65934 22.66657 22.67518 22.68152 22.69013 22.69637 22.69925 41.53080 41.56705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270283 -0.251406 -0.383207 -0.376690 -0.384763 -0.354898 -0.372544 -0.375849 -0.125519 -0.381913 -0.326385 -0.386789 -0.388600 -0.456295 0.220870 -0.702917 -0.697620 -0.034436 -0.598553 0.193426 0.195444 0.192198 0.187875 0.192136 0.195395 0.204845 0.201938 0.190902 0.196111 0.214646 0.195590 0.224051 0.212176 0.194159 0.236377 0.220413 0.223180 0.198727 0.203650 0.220886 0.198764 0.204776 0.209959 0.225965 0.216327 0.227605 0.215067 0.213002 0.211653 0.213548 0.217005 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 O O C C C C C C C C C C C C C C C C C -0.270283 -0.251406 0.005663 0.003383 0.002768 0.051886 0.014469 0.034386 0.098532 0.024422 0.130405 0.035118 0.035936 -0.052755 0.220870 -0.050667 -0.041946 0.177217 -0.167999 0.00000 1.46040507e-01 -2.54198465e-01 -5.51351514e-01 2.37094247e+02 -7.05784130e+00 1.88285278e+02 7.98052199e+00 -1.85554706e+00 1.52558508e+02 -0.0005 -0.0003 0.0015 2.4317 3.2171 10.5807 11.2017 15.2297 24.8592 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 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