Gaussian 09 GINC-KIMIK2021 CBGUSER 000244501 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 248.19139999999987 0 1 AuxInfo=1/0/N:15,11,14,12,7,9,20,18,19,16,17,4,5,6,10,13,8,3,1,2/E:(8,9)(10,11)(13,14)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:48OOCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s9;s10;s10;s12;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21490.inp" -scrdir="/scratch/" chk=000244501.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 000244501 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 5 8 6 8 4 5 6 7 9 21 22 23 24 25 26 11 27 28 10 29 12 30 31 13 14 32 33 34 35 15 36 37 16 17 38 39 40 41 42 43 18 44 19 45 20 46 20 47 48 1.4418 1.433 1.4431 1.4342 1.5438 1.5508 1.55 1.5447 1.5337 1.1075 1.1089 1.1021 1.1057 1.1042 1.1024 1.5248 1.1169 1.1062 1.5444 1.1087 1.5359 1.1062 1.1081 1.5142 1.5315 1.1244 1.0968 1.0952 1.0968 1.5269 1.1075 1.1077 1.4034 1.4032 1.0943 1.0994 1.0968 1.0961 1.0959 1.0959 1.398 1.0878 1.3964 1.093 1.3978 1.088 1.399 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 4 5 5 6 3 3 3 9 9 21 1 1 1 3 3 23 2 2 2 3 3 25 3 3 3 11 11 27 1 1 1 2 2 10 4 4 4 12 12 30 8 8 8 13 13 14 7 7 7 33 33 34 9 9 9 15 15 36 10 10 16 10 10 10 38 38 39 12 12 12 41 41 42 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 8 5 6 7 6 7 7 9 21 22 21 22 22 3 23 24 23 24 24 3 25 26 25 26 26 11 27 28 27 28 28 2 10 29 10 29 29 12 30 31 30 31 31 13 14 32 14 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 18 44 44 19 45 45 20 46 46 20 47 47 19 48 48 114.4436 114.1658 108.5039 109.7588 113.2721 106.624 109.6821 108.7874 113.8358 109.7147 108.8235 109.3751 109.2266 105.5306 110.7696 108.8332 101.8262 112.5437 112.3404 109.9718 110.8021 101.8643 108.914 112.7504 112.2707 109.7087 114.5715 107.3254 109.6682 109.4851 109.6242 105.7785 110.0317 105.6272 109.5799 108.674 108.9689 113.8924 111.284 110.4018 109.9371 109.6191 109.6824 105.7675 113.6798 109.4198 105.4518 110.6353 108.5746 108.8592 111.6107 112.101 110.5793 107.9278 106.9017 107.4826 111.615 109.9772 109.893 109.6933 109.6644 105.8341 119.3488 121.2217 119.4166 111.9585 110.9862 110.9582 107.7365 107.7676 107.2317 111.635 111.6877 111.1821 107.3547 107.3614 107.3836 120.162 120.2321 119.6041 120.229 119.3793 120.3822 120.2404 119.7744 119.9851 120.2277 119.8255 119.9468 119.7234 120.1443 120.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 8 8 8 5 5 5 8 8 8 6 6 6 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 1 1 1 2 2 2 29 29 29 4 4 4 30 30 30 31 31 31 8 8 14 14 32 32 8 8 8 13 13 13 32 32 32 9 9 9 36 36 36 37 37 37 10 10 17 17 10 10 16 16 13 13 44 44 13 13 45 45 16 16 46 46 17 17 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 8 8 8 6 6 6 8 8 8 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 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 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 23 24 2 10 29 3 25 26 1 10 29 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 11 27 28 11 27 28 11 27 28 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 13 14 32 13 14 32 13 14 32 15 36 37 15 36 37 15 36 37 16 17 16 17 16 17 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 57.1211 -67.1136 176.7747 -56.3093 -173.4299 63.486 -57.4426 -177.6099 66.5251 56.3784 171.5848 -63.7872 179.0306 56.1027 -58.8993 62.8771 -60.0508 -175.0528 -58.9262 178.1458 63.1438 -171.5494 -49.4595 75.3198 -53.3875 68.7023 -166.5183 64.2424 -173.6678 -48.8885 170.9582 -75.6013 48.9332 53.6237 167.0643 -68.4012 -64.5952 48.8454 173.3799 -55.0773 -176.8696 68.6746 66.3059 -55.4865 -169.9422 -177.4227 60.7849 -53.6708 178.7053 -59.3331 56.9826 -58.1813 63.7803 -179.904 56.858 178.8196 -64.8647 -58.5976 62.6149 -177.4638 62.008 -176.7795 -56.8582 177.6269 -61.1605 58.7607 60.5155 -175.2458 -58.3066 -57.5182 66.7205 -176.3403 -179.1858 -54.9472 61.9921 179.9235 57.9371 -58.185 57.509 -64.4774 179.4005 -58.2057 179.8078 63.6857 -123.6349 57.6813 112.7856 -65.8981 -6.6162 174.7 63.3197 -57.1086 -176.2316 -170.6786 68.8931 -50.2299 -51.4485 -171.8768 69.0002 59.9403 -60.2636 179.8064 -177.9098 61.8863 -58.0437 -62.0829 177.7132 57.7832 -178.4594 2.0344 0.2484 -179.2578 178.469 -2.6473 -0.2138 178.6699 -0.0206 -179.8916 179.4887 -0.3823 -0.0488 179.8884 -178.9212 1.0159 -0.2429 179.9381 179.6279 -0.1911 0.2776 -179.9034 -179.6595 0.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 13884 LenP2D= 43682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00250 0.00273 0.00291 0.00317 0.00372 0.00410 0.00427 0.00510 0.00668 0.01145 0.01558 0.01901 0.02042 0.02081 0.02103 0.02106 0.02111 0.02117 0.02118 0.02123 0.03252 0.03315 0.03486 0.03517 0.03755 0.04050 0.04099 0.04643 0.04726 0.04779 0.04791 0.04816 0.05021 0.05080 0.05359 0.05487 0.05489 0.05527 0.05549 0.05565 0.05624 0.05647 0.05669 0.05828 0.06500 0.07762 0.08280 0.08391 0.08855 0.08891 0.09103 0.10343 0.11662 0.11730 0.12006 0.12172 0.12246 0.12544 0.12628 0.12964 0.15127 0.15571 0.15794 0.15812 0.15866 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16015 0.16050 0.16196 0.16516 0.18993 0.20608 0.21074 0.21893 0.21964 0.22008 0.22033 0.22257 0.22575 0.23695 0.25975 0.26784 0.27140 0.28145 0.28495 0.28907 0.29122 0.29280 0.29648 0.29821 0.30262 0.31116 0.31797 0.32143 0.32754 0.32799 0.32841 0.32855 0.32878 0.32922 0.33024 0.33066 0.33104 0.33248 0.33390 0.33449 0.33803 0.34033 0.34046 0.34087 0.34126 0.34147 0.34194 0.34300 0.34337 0.34951 0.35003 0.35044 0.35087 0.35159 0.36074 0.37106 0.39085 0.39663 0.41581 0.42127 0.45198 0.45822 0.45958 0.46609 RFO step: Lambda=-3.24657069D-08. 1 2 0.00077413 0.00000025 0.00000017 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78958 2.75672 2.79211 2.76356 2.94352 2.93823 2.94068 2.94547 2.92329 2.10111 2.09722 2.10720 2.08194 2.08263 2.10695 2.91739 2.08870 2.09498 2.91102 2.11852 2.92212 2.09593 2.09414 2.89283 2.92950 2.09352 2.08843 2.09030 2.08874 2.91725 2.09647 2.09653 2.67825 2.68376 2.09148 2.08380 2.08595 2.09072 2.09096 2.08904 2.67197 2.07347 2.66897 2.06785 2.67044 2.07158 2.67373 2.07200 2.07146 1.92672 1.93198 1.88104 1.91213 1.97741 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-0.00004 0.00006 -0.00005 -0.00007 0.00003 -0.00011 0.00000 2.78952 2.75664 2.79202 2.76341 2.94347 2.93822 2.94065 2.94544 2.92327 2.10110 2.09723 2.10722 2.08193 2.08262 2.10696 2.91739 2.08871 2.09498 2.91112 2.11857 2.92213 2.09594 2.09412 2.89274 2.92950 2.09354 2.08842 2.09028 2.08874 2.91725 2.09647 2.09653 2.67828 2.68371 2.09146 2.08380 2.08591 2.09070 2.09094 2.08901 2.67190 2.07347 2.66897 2.06785 2.67045 2.07157 2.67366 2.07199 2.07144 1.92664 1.93194 1.88110 1.91217 1.97749 1.84692 1.93743 1.90409 2.02619 1.89711 1.89825 1.89398 1.89415 1.84588 1.95315 1.90627 1.83659 1.91233 1.95572 1.89757 1.95022 1.82802 1.90504 1.95465 1.91771 1.90571 2.02062 1.88117 1.88878 1.90676 1.90351 1.85605 1.94736 1.89502 1.89109 1.92069 1.87823 1.93154 1.96021 1.92479 1.91861 1.89854 1.90128 1.85735 1.98458 1.91913 1.82476 1.96030 1.87733 1.88995 1.95198 1.96020 1.92033 1.88542 1.86612 1.87573 1.97058 1.90641 1.90411 1.91268 1.91241 1.85398 2.09125 2.12480 2.06677 1.93804 1.93475 1.92360 1.88342 1.88989 1.89268 1.93719 1.93797 1.94596 1.87797 1.88116 1.88077 2.11361 2.08095 2.08859 2.10557 2.08288 2.09454 2.09474 2.09212 2.09632 2.10213 2.08891 2.09215 2.08354 2.09951 2.10013 1.02957 -1.09103 -3.12549 -1.03837 3.12508 1.02628 -1.01885 -3.13858 1.10578 1.03596 3.14074 -1.03637 -3.11976 1.02332 -0.97850 1.16165 -0.97846 -2.98029 -0.96899 -3.10910 1.17226 -3.01301 -0.89591 1.21190 -0.96840 1.14871 -3.02667 1.09516 -3.07092 -0.96311 2.98476 -1.25366 0.86745 0.96116 3.00593 -1.15614 -1.12447 0.92029 3.04141 -0.98590 -3.12634 1.15624 1.13353 -1.00691 -3.00751 -3.12104 1.02171 -0.97890 -3.13131 -1.01060 1.03202 -0.98956 1.13115 -3.10941 1.00847 3.12919 -1.11138 -1.07855 1.04477 3.13338 1.04831 -3.11156 -1.02294 3.07029 -1.08958 0.99904 0.99007 -3.07794 -1.05251 -1.14594 1.06923 3.09466 3.06356 -1.00445 1.02098 -3.13554 1.01489 -1.00476 1.01199 -1.12077 -3.14041 -1.00580 -3.13856 1.12497 -2.00521 1.16618 2.08447 -1.02732 0.00654 -3.10525 0.97294 -1.12050 3.06713 -3.08154 1.10821 -0.98735 -1.01103 -3.10447 1.08316 1.03946 -1.04869 3.13696 -3.11449 1.08055 -1.01698 -1.08665 3.10839 1.01085 -3.11087 0.04030 0.00191 -3.13011 3.11291 -0.05019 0.00071 3.12080 -0.00157 -3.14078 3.13040 -0.00881 -0.00368 3.13754 -3.12363 0.01759 -0.00139 3.14078 3.13781 -0.00321 0.00400 -3.13817 -3.13722 0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003674 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.580230e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 5 8 6 8 4 5 6 7 9 21 22 23 24 25 26 11 27 28 10 29 12 30 31 13 14 32 33 34 35 15 36 37 16 17 38 39 40 41 42 43 18 44 19 45 20 46 20 47 48 1.4762 1.4588 1.4775 1.4624 1.5576 1.5548 1.5561 1.5587 1.5469 1.1119 1.1098 1.1151 1.1017 1.1021 1.1149 1.5438 1.1053 1.1086 1.5404 1.1211 1.5463 1.1091 1.1082 1.5308 1.5502 1.1078 1.1051 1.1061 1.1053 1.5437 1.1094 1.1094 1.4173 1.4202 1.1068 1.1027 1.1038 1.1064 1.1065 1.1055 1.4139 1.0972 1.4124 1.0943 1.4131 1.0962 1.4149 1.0965 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 4 4 5 5 6 3 3 3 9 9 21 1 1 1 3 3 23 2 2 2 3 3 25 3 3 3 11 11 27 1 1 1 2 2 10 4 4 4 12 12 30 8 8 8 13 13 14 7 7 7 33 33 34 9 9 9 15 15 36 10 10 16 10 10 10 38 38 39 12 12 12 41 41 42 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 8 5 6 7 6 7 7 9 21 22 21 22 22 3 23 24 23 24 24 3 25 26 25 26 26 11 27 28 27 28 28 2 10 29 10 29 29 12 30 31 30 31 31 13 14 32 14 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 18 44 44 19 45 45 20 46 46 20 47 47 19 48 48 110.3931 110.6942 107.7757 109.5568 113.2973 105.8231 111.0152 109.0966 116.0933 108.6984 108.757 108.522 108.5238 105.7608 111.9153 109.2178 105.2279 109.5631 112.0564 108.7225 111.7478 104.7332 109.1505 111.991 109.8748 109.1898 115.7757 107.7872 108.2156 109.2523 109.0591 106.3417 111.5741 108.5759 108.355 110.0418 107.6168 110.6714 112.3155 110.2842 109.9257 108.7776 108.9342 106.4166 113.7071 109.9619 104.5566 112.3175 107.5578 108.2825 111.8407 112.3101 110.0268 108.0287 106.9192 107.4718 112.9068 109.2288 109.0979 109.5877 109.5737 106.2246 119.8202 121.7401 118.419 111.0449 110.8595 110.2122 107.9045 108.2847 108.4396 110.9936 111.0383 111.4969 107.5996 107.7812 107.7589 121.0999 119.2315 119.6664 120.64 119.34 120.0085 120.0198 119.8704 120.1097 120.442 119.6878 119.8702 119.3789 120.2924 120.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 8 8 8 5 5 5 8 8 8 6 6 6 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 1 1 1 2 2 2 29 29 29 4 4 4 30 30 30 31 31 31 8 8 14 14 32 32 8 8 8 13 13 13 32 32 32 9 9 9 36 36 36 37 37 37 10 10 17 17 10 10 16 16 13 13 44 44 13 13 45 45 16 16 46 46 17 17 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 8 8 8 6 6 6 8 8 8 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 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 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 23 24 2 10 29 3 25 26 1 10 29 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 11 27 28 11 27 28 11 27 28 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 13 14 32 13 14 32 13 14 32 15 36 37 15 36 37 15 36 37 16 17 16 17 16 17 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 58.9817 -62.516 -179.0794 -59.4877 179.0685 58.8119 -58.3667 -179.8173 63.3683 59.3487 179.9382 -59.392 -178.7081 58.6636 -56.0306 66.5989 -56.0294 -170.7236 -55.4728 -178.1011 67.2047 -172.6133 -51.3147 69.4511 -55.4694 65.8292 -173.405 62.7698 -175.9316 -55.1658 170.9948 -71.8507 49.6783 55.0556 172.2101 -66.2609 -64.4538 52.7007 174.2297 -56.4568 -179.104 66.2723 64.9765 -57.6708 -172.2944 -178.7848 58.568 -56.0557 -179.3957 -57.8848 59.1462 -56.6748 64.8362 -178.1328 57.8045 179.3154 -63.6536 -61.7995 59.8598 179.5285 60.0702 -178.2706 -58.6019 175.9178 -62.4229 57.2458 56.6977 -176.3793 -60.3302 -65.6812 61.2418 177.2909 175.5051 -57.5718 58.4772 -179.6416 58.1607 -57.5557 57.9901 -64.2076 -179.9239 -57.6182 -179.8159 64.4678 -114.8585 66.8203 119.4584 -58.8628 0.4096 -177.9116 55.6906 -64.2515 175.6826 -176.6119 63.4461 -56.6198 -57.9887 -177.9308 62.0033 59.5595 -60.0832 179.7371 -178.4444 61.9129 -58.2668 -62.2588 178.0986 57.9189 -178.2581 2.2881 0.1185 -179.3353 178.3756 -2.8619 0.0317 178.7942 -0.0929 -179.9567 179.3586 -0.5052 -0.2084 179.7683 -178.9627 1.014 -0.0838 179.9552 179.7797 -0.1813 0.2333 -179.8058 -179.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:15,11,14,12,7,9,20,18,19,16,17,4,5,6,10,13,8,3,1,2/E:(8,9)(10,11)(13,14)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:48OOCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s9;s10;s10;s12;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349131 0.000000 2.463612 2.464557 0.000000 3.791807 3.805485 1.543816 0.000000 1.441807 2.816243 1.550754 2.511537 0.000000 2.812921 1.443113 1.550046 2.530605 2.486534 0.000000 2.982783 2.969790 1.544726 2.579532 2.530735 2.516164 0.000000 1.433019 1.434185 2.903662 4.261284 2.417079 2.415376 3.555374 0.000000 5.031050 4.448455 2.578618 1.533694 3.912712 3.074641 3.101841 5.276026 0.000000 2.372950 2.420797 4.243132 5.700260 3.714120 3.746042 4.494727 1.544355 6.647094 0.000000 3.749891 4.396518 2.582626 3.075643 3.118234 3.913262 1.524773 4.705049 3.642554 5.562071 0.000000 6.309534 5.894005 3.931249 2.534009 5.042389 4.476748 4.507847 6.626529 1.535869 8.061005 4.726659 0.000000 2.896180 2.926842 4.494371 6.036588 4.196081 4.219785 4.209608 2.560535 6.842225 1.514231 5.144775 8.329064 0.000000 3.730316 2.948736 5.231837 6.608357 4.919391 4.320339 5.582638 2.510648 7.381445 1.531511 6.822883 8.788703 2.504592 0.000000 7.559152 6.817561 5.111528 3.894095 6.388319 5.432502 5.451627 7.745924 2.533399 9.115773 5.707142 1.526913 9.284387 9.720924 0.000000 3.601348 4.245603 5.452665 6.968712 4.930711 5.448017 5.009834 3.657726 7.869575 2.519047 5.616326 9.322515 1.403415 3.525086 10.330818 0.000000 3.549727 2.807452 4.370935 5.873312 4.558804 3.975576 3.795738 3.132982 6.381685 2.542544 4.862553 7.912532 1.403181 3.134506 8.678341 2.423408 0.000000 4.659929 5.169528 6.174423 7.660371 5.842765 6.282658 5.401062 4.835134 8.420247 3.808367 5.817349 9.879952 2.428061 4.693526 10.784459 1.397982 2.795045 0.000000 4.618926 4.073086 5.244433 6.680125 5.531767 5.060608 4.300325 4.450876 7.051318 3.822886 5.094093 8.563838 2.427285 4.407435 9.215974 2.795544 1.396378 2.418725 0.000000 5.093498 5.104272 6.088448 7.535511 6.110611 6.123270 5.091021 5.161354 8.054274 4.320957 5.576309 9.535006 2.807120 5.055666 10.271316 2.424177 2.423619 1.397836 1.398973 0.000000 4.008376 4.047824 2.182553 1.107523 2.710268 2.767143 3.528124 4.340925 2.169298 5.866869 4.084899 2.758233 6.458871 6.664587 4.178464 7.431394 6.443065 8.272345 7.397631 8.261953 0.000000 4.096360 4.614308 2.172068 1.108940 2.720273 3.487753 2.842447 4.871761 2.168435 6.244907 2.750144 2.745864 6.481506 7.316769 4.170244 7.237715 6.400245 7.853447 7.089407 7.790204 1.764667 0.000000 2.078295 3.276682 2.220340 2.703656 1.102089 2.825676 3.508879 2.728786 4.168472 4.122386 4.082967 5.093938 4.910777 5.160515 6.509868 5.674777 5.385784 6.714903 6.471549 7.070602 2.435139 2.962612 0.000000 1.988641 3.765232 2.220533 2.913200 1.105652 3.469243 2.722460 3.287248 4.329512 4.350003 2.730742 5.327748 4.605776 5.706850 6.709593 5.067505 5.021616 5.841652 5.800710 6.177801 3.254783 2.683054 1.808165 0.000000 3.766520 1.989252 2.223907 2.942276 3.471940 1.104224 2.709061 3.286446 2.916050 4.400732 4.160988 4.353396 4.650348 4.784736 5.023982 5.929606 4.072111 6.601341 5.002414 6.210247 3.333841 3.943136 3.886207 4.353113 0.000000 3.266224 2.080663 2.216539 2.720851 2.819212 1.102378 3.495861 2.722696 3.312655 4.150576 4.771552 4.479207 4.930551 4.533917 5.480795 6.167840 4.853020 7.134002 6.034473 7.081366 2.501121 3.737664 2.715139 3.880846 1.804319 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7.438578 6.637840 8.010036 8.208138 5.645652 7.350232 6.632374 9.849257 9.462505 4.656437 6.404009 7.973280 6.736806 11.524826 11.195111 6.642214 6.131609 5.456069 12.032463 12.346158 13.195205 2.503002 5.014099 0.000000 5.525630 4.785823 6.107634 7.538433 6.462331 5.822617 5.149715 5.285572 7.870124 4.751596 5.920115 9.403425 3.450539 5.173351 10.018657 3.911096 2.175067 3.436102 1.096455 2.179299 8.229557 8.004359 7.367928 6.856300 5.739335 6.796554 4.152543 5.158314 6.350013 7.658283 7.431640 5.579009 6.179663 6.927314 5.550993 9.940399 9.767038 6.235975 4.723517 5.267889 9.713234 9.894055 11.113353 5.008275 2.502734 4.346067 0.000000 6.135634 6.322614 7.349552 8.816514 7.254752 7.416035 6.363467 6.287355 9.426764 5.479442 6.683272 10.919606 3.949183 6.223094 11.712704 3.443773 3.447584 2.182028 2.183984 1.096169 9.514601 9.031865 8.198432 7.355943 7.613081 8.349077 5.316925 6.702616 7.363522 9.439547 8.964765 5.895406 6.573145 7.769867 6.227988 11.464753 11.076931 7.299110 6.187030 6.056472 11.378094 11.763308 12.767125 4.347491 4.349821 2.515994 2.514480 0.000000 0.6496742 0.1592529 0.1472847 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= 249 249 249 249 249 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 13719 LenP2D= 42885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.547224972915 -851.686827451296 -0.139602478381 -851.977345634053 -0.290518182757 -851.979158405219 -0.001812771166 -851.986100279781 -0.006941874562 -851.986489460273 -0.000389180492 -851.986520371793 -0.000030911520 -851.986524730262 -0.000004358469 -851.986847363876 -0.000322633613 -851.986847987758 -0.000000623882 -851.986847895211 0.000000092547 -851.986848075221 -0.000000180010 -851.986848080607 -0.000000005386 -851.986848080893 -0.000000000286 -851.986848081042 -0.000000000149 -851.986848080953 0.000000000089 -851.986848081 16 8.483324546238e+02 -5.301148530216e+03 1.941680612877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.95676415e-01 3.39624669e-01 -8.07996455e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018480697 -0.003878899 -0.014040195 -0.012867908 0.004850748 0.015859719 0.005619920 0.006223615 -0.002579740 -0.002768322 -0.001800875 -0.001780254 0.001182127 -0.008112513 -0.002692443 0.003365252 -0.004705183 0.004100347 -0.012794739 0.000673771 0.003990265 -0.008365224 -0.008472264 -0.003242575 0.001636615 -0.000754543 -0.002525396 0.000552537 0.013106454 -0.009496219 -0.000798850 -0.004014964 -0.001049590 0.000041394 -0.000127634 0.000268703 0.005380896 0.008514367 -0.007812584 -0.003442900 0.003056357 0.007081644 0.006093106 -0.000637206 0.000600025 -0.000943407 0.001344611 -0.002238329 0.004958596 0.002233952 0.010968310 -0.007411730 -0.004079886 -0.006279792 0.001791777 -0.004383142 0.006602384 -0.003290608 -0.009401476 0.001727122 0.000089255 0.002321732 0.000544471 0.000685905 -0.000176237 0.000152261 0.007708175 0.004971661 -0.000456088 0.008083821 0.002968454 0.000986232 0.006889156 0.000188807 -0.002375629 0.006776147 0.005305248 -0.002189533 0.007050752 -0.001462112 -0.000193196 0.000884514 0.000121376 0.001257076 -0.000397091 0.007465963 -0.001031174 0.001113555 0.001666693 0.000949198 0.001634908 -0.000319857 -0.000653930 0.004288847 -0.003077404 0.008721056 -0.001551072 0.000094044 -0.005135750 0.006868127 -0.001554689 -0.000632879 -0.002222189 -0.004718949 0.001235679 -0.000767314 0.001469895 -0.000007537 -0.000975068 -0.000890064 -0.000830544 0.002234368 0.007574662 -0.002355040 0.001807076 -0.001190777 0.002265103 -0.004916896 -0.000393148 -0.000505126 -0.002297622 -0.006205507 0.000921208 -0.001883601 0.004294669 0.004981809 0.006832316 -0.000087997 -0.000377043 -0.000964573 0.003716228 -0.004646992 -0.001918658 -0.000387488 -0.000326491 -0.003852873 -0.002591808 -0.003430214 0.001719554 -0.002875920 0.004684114 -0.002377352 -0.005862765 0.000987554 0.018480697 0.004974156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.999186423772 -851.999201673277 -0.000015249505 -851.999201590830 0.000000082447 -851.999201724664 -0.000000133834 -851.999201728592 -0.000000003928 -851.999201729581 -0.000000000989 -851.999201729622 -0.000000000041 -851.999201729635 -0.000000000013 -851.999201730 8 8.474684506318e+02 -5.231242997237e+03 1.907245602516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764705 -18.762591 -9.990005 -9.942377 -9.940191 -9.913356 -9.907000 -9.900623 -9.897198 -9.893427 -9.893017 -9.892946 -9.892623 -9.891947 -9.890324 -9.886155 -9.883070 -9.882256 -9.879791 -9.877367 -0.968634 -0.904598 -0.767426 -0.755273 -0.720158 -0.705979 -0.663200 -0.658855 -0.652833 -0.640849 -0.613418 -0.601880 -0.560883 -0.558739 -0.543142 -0.530616 -0.519766 -0.501947 -0.480066 -0.449830 -0.445211 -0.432093 -0.428599 -0.415289 -0.409232 -0.398043 -0.395074 -0.385211 -0.375511 -0.370785 -0.366980 -0.362623 -0.355107 -0.350426 -0.346927 -0.343968 -0.332822 -0.332120 -0.320704 -0.311439 -0.307134 -0.304112 -0.300570 -0.295099 -0.293709 -0.289119 -0.284622 -0.280136 -0.277110 -0.270392 -0.262057 -0.257886 -0.216023 -0.210665 -0.206676 -0.204025 -0.024025 -0.022173 0.050823 0.057146 0.076013 0.083868 0.096349 0.099807 0.103009 0.105056 0.110424 0.111152 0.118588 0.124939 0.127417 0.131663 0.137671 0.138992 0.139947 0.146877 0.149963 0.153007 0.154367 0.157443 0.161170 0.167000 0.173520 0.173663 0.178662 0.182098 0.184989 0.186769 0.189098 0.190102 0.197465 0.200205 0.203408 0.207373 0.218816 0.222666 0.225819 0.230956 0.235012 0.241489 0.250544 0.252127 0.253650 0.261825 0.264012 0.270910 0.273173 0.279020 0.283939 0.293358 0.298607 0.303417 0.311016 0.319246 0.322902 0.327787 0.336253 0.343523 0.345932 0.356116 0.362165 0.364432 0.370906 0.377699 0.384855 0.387405 0.388479 0.400626 0.404679 0.411928 0.422935 0.425749 0.429968 0.432507 0.437677 0.446284 0.454104 0.458081 0.465631 0.482450 0.486424 0.489739 0.493345 0.507313 0.521141 0.528333 0.538137 0.545992 0.556458 0.563091 0.577819 0.596796 0.609394 0.629248 0.632184 0.644517 0.650923 0.682159 0.690215 0.712739 0.720725 0.753403 0.778542 0.814758 0.853788 0.862548 0.873537 0.904508 0.912499 0.919721 0.935490 0.941256 0.945659 0.947678 0.960417 0.977305 0.989186 1.000467 1.009463 1.019110 1.030130 1.041054 1.044526 1.060971 1.079525 1.080125 1.093226 1.097405 1.101313 1.118752 1.123086 1.133658 1.140659 1.146767 1.167625 1.177650 1.180218 1.189174 1.196244 1.201650 1.215954 1.229905 1.258182 1.267603 1.284926 1.315919 1.324670 1.348603 1.372699 1.388954 1.426723 1.474685 1.527114 1.528779 1.773577 1.851212 22.342317 22.460871 22.508847 22.546927 22.570234 22.573335 22.602584 22.612530 22.618682 22.629085 22.661544 22.667758 22.681978 22.694051 22.697168 22.705718 22.712527 22.797100 41.551525 41.582708 29.116838 29.116606 15.960434 15.957639 15.957414 15.958687 15.956495 15.955387 15.957275 15.958907 15.955854 15.957787 15.956190 15.955882 15.954909 15.954348 15.957641 15.957498 15.956744 15.957331 2.311964 2.689527 1.444057 1.410093 1.429532 1.419422 1.414325 1.594186 1.548054 1.493064 1.597685 1.578538 1.496997 1.336468 1.527464 1.433770 1.269836 1.435771 1.280535 1.234818 1.308639 1.173157 1.214018 1.031674 1.088359 1.178997 1.279264 1.296439 1.233326 1.125064 1.086091 1.210807 1.203444 1.182033 1.149402 1.226057 1.242670 1.295749 1.280175 1.337961 1.232070 1.208003 1.215192 1.336252 1.259600 1.258513 1.240937 1.319139 1.257492 1.305190 1.997026 1.739545 1.971542 1.230737 2.235747 1.377945 1.409655 1.402320 1.737567 1.772311 1.217680 1.158430 1.158220 1.385279 1.133586 1.433705 1.204062 1.347573 1.297431 1.418200 1.141099 1.192197 1.113421 1.235898 1.223681 1.318788 1.292762 1.326940 1.358754 1.298923 1.213643 1.265126 1.173397 1.111692 1.197336 1.221778 1.197746 1.185154 1.240962 1.180618 1.466608 1.533783 1.293447 1.318469 1.222473 1.479604 1.569742 1.199703 1.515425 1.343390 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85929 0.94646 0.91863 1.01803 1.22795 1.16240 0.25617 0.36974 0.33876 1.13239 0.85933 0.94343 0.92137 0.98966 1.31849 1.10358 0.23008 0.45012 0.30808 1.17437 0.81396 0.72438 0.49258 0.85995 0.86340 0.85131 -0.01581 -0.06566 -0.08175 1.17430 0.81414 0.71781 0.68246 0.85708 0.91048 0.88810 0.06841 0.21349 0.15786 1.17442 0.81398 0.73918 0.65502 0.70388 0.95170 0.92508 0.06793 0.23590 0.16656 1.17443 0.81400 0.74119 0.65107 0.69811 0.93291 0.94623 0.06386 0.18400 0.21234 1.17428 0.81419 0.72041 0.65415 0.93743 0.83912 0.88565 0.19580 0.05156 0.12663 1.17460 0.81393 0.76029 0.52625 0.91129 0.85487 0.70224 0.03724 0.13591 0.03955 1.17429 0.81422 0.72286 0.62362 0.86115 0.91389 0.88093 0.05483 0.19716 0.14023 1.17428 0.81397 0.71953 0.66477 0.85130 0.87559 0.91321 0.07044 0.07584 0.15593 1.17424 0.81435 0.72212 0.70130 0.91303 0.89442 0.89882 0.22575 0.19326 0.20230 1.17431 0.81427 0.72360 0.61316 0.85492 0.91067 0.88392 0.06581 0.18025 0.12655 1.17442 0.81393 0.75671 0.39689 0.81706 0.86697 0.88961 0.06481 -0.09711 -0.21177 1.17425 0.81431 0.72432 0.70279 0.92315 0.88758 0.89493 0.23038 0.18175 0.18247 1.17426 0.81436 0.72457 0.68646 0.90146 0.91183 0.88673 0.19995 0.22249 0.17696 1.17440 0.81404 0.75312 0.55419 0.82377 0.88757 0.89745 0.18906 0.15390 0.20383 1.17438 0.81400 0.75304 0.55498 0.83124 0.88377 0.89867 0.20540 0.08088 0.18772 1.17442 0.81415 0.75468 0.52072 0.82763 0.88105 0.89533 0.20939 0.05822 0.09389 1.17441 0.81412 0.75383 0.52924 0.81857 0.88775 0.89851 0.13463 0.09375 0.14082 1.17442 0.81417 0.75431 0.53497 0.82477 0.89543 0.88281 0.17396 0.16532 0.02858 0.51286 0.29586 0.51333 0.28186 0.51324 0.30086 0.51717 0.24553 0.51749 0.24727 0.51346 0.29801 0.51019 0.22479 0.51536 0.29384 0.51569 0.29766 0.51559 0.28292 0.51460 0.27716 0.51468 0.26363 0.51244 0.26188 0.51309 0.27330 0.51042 0.26834 0.51406 0.29232 0.51391 0.29105 0.51115 0.28662 0.50992 0.24971 0.51046 0.26070 0.51077 0.27783 0.51086 0.27896 0.51127 0.27105 0.51696 0.25638 0.51414 0.22776 0.51675 0.26265 0.51687 0.26335 0.51652 0.26021 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.229830 -0.256537 0.383270 -0.484132 -0.433665 -0.418146 -0.399198 0.043825 -0.383180 -0.314876 -0.739589 -0.347458 0.528478 -0.715941 -0.699059 -0.451329 -0.384074 -0.229461 -0.245623 -0.248746 0.191276 0.204810 0.185902 0.237305 0.235240 0.188523 0.265012 0.190793 0.186647 0.201497 0.208244 0.221691 0.225682 0.213610 0.221241 0.193626 0.195046 0.202230 0.240369 0.228845 0.211398 0.210185 0.217684 0.226660 0.258101 0.220600 0.219781 0.223273 0.00000 1.04739477e+00 3.72716831e-01 -1.09511913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6622 0.9474 -0.2784 2.8394 -120.3997 -117.3732 -122.7112 2.0618 1.7354 -2.7987 -0.2383 2.7882 -2.5498 2.0618 1.7354 -2.7987 -27.0111 7.3038 1.9463 -30.4332 -7.9758 -22.9418 -19.2564 -4.1258 0.0215 4.8879 -8390.3820 -1567.7161 -862.4624 76.9822 -46.5300 36.2794 -50.0985 -141.0233 -19.0065 -1567.9115 -1512.5592 -414.5504 4.3181 -53.2630 14.1811 0 -851.9992017 4.617E-9 1.201E-5 -0.177205,2.0729415,-1.8957365,1.5329202,1.2902237,-2.0807331 C01 [X(C18H28O2)] 1.0473948 0.3727168 -0.1095119 @ 0.000012615 -0.000007531 0.000020642 0.000016368 -0.000002863 -0.000050203 -0.000002968 -0.000013442 0.000013531 -0.000002421 -0.000009768 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0.000010713 -0.000001017 0.000006306 0.000004373 -0.000012226 0.000004011 -0.000000145 0.000007401 -0.000011555 -0.000000245 0.000001682 0.000002921 0.000002394 0.000004299 -0.000000286 -0.000000842 -0.000002668 -0.000000329 -0.000001759 0.000001518 -0.000010019 -0.000006682 -0.000014784 0.000003190 -0.000008875 -0.000014570 0.000011860 0.000001238 -0.000005657 -0.000001014 0.000009801 -0.000000978 0.000000202 -0.000000368 -0.000008171 -0.000012123 0.000002276 -0.000003310 0.000003458 -0.000001819 0.000002973 -0.000003145 0.000003474 0.000001846 0.000003844 0.000000009 0.000007314 0.000002000 0.000007021 0.000001262 0.000002113 0.000007000 0.000005371 248.19139999999987 AuxInfo=1/0/N:15,11,14,12,7,9,20,18,19,16,17,4,5,6,10,13,8,3,1,2/E:(8,9)(10,11)(13,14)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:48OOCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s9;s10;s10;s12;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000244501 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:15,11,14,12,7,9,20,18,19,16,17,4,5,6,10,13,8,3,1,2/E:(8,9)(10,11)(13,14)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:48OOCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s9;s10;s10;s12;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22201.inp" -scrdir="/scratch/" chk=000244501-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 000244501 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000061 0.101223 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.358782e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.5297672626 256 592 256 76 76 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 48 48 48 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 0 248.19139999999987 AuxInfo=1/0/N:15,11,14,12,7,9,20,18,19,16,17,4,5,6,10,13,8,3,1,2/E:(8,9)(10,11)(13,14)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:48OOCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s9;s10;s10;s12;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415700 0.000000 2.511970 2.511668 0.000000 3.842919 3.861006 1.557643 0.000000 1.476184 2.856207 1.554846 2.514470 0.000000 2.862531 1.477522 1.556141 2.543735 2.481653 0.000000 3.044683 3.023242 1.558676 2.603108 2.566171 2.537346 0.000000 1.458791 1.462412 2.914794 4.269303 2.409972 2.418440 3.604364 0.000000 5.132742 4.580097 2.634180 1.546939 3.948933 3.173939 3.142153 5.359231 0.000000 2.435727 2.460831 4.331728 5.765807 3.762684 3.783870 4.689687 1.540444 6.801811 0.000000 3.803495 4.463887 2.627852 3.143480 3.178524 3.960495 1.543816 4.759495 3.685443 5.768539 0.000000 6.403507 6.012008 3.994132 2.569179 5.076662 4.557794 4.581532 6.687589 1.546317 8.181341 4.826641 0.000000 2.935322 3.053891 4.719080 6.264215 4.317141 4.402688 4.560730 2.571498 7.186758 1.530817 5.481892 8.657075 0.000000 3.805263 2.948506 5.269069 6.608162 4.939510 4.301129 5.728802 2.531143 7.471531 1.550225 6.991194 8.830137 2.559086 0.000000 7.698511 6.997442 5.208675 3.951952 6.456826 5.575839 5.546492 7.870705 2.575368 9.312518 5.799044 1.543741 9.702341 9.845938 0.000000 3.545956 4.345202 5.621322 7.136703 4.970601 5.585656 5.342364 3.620797 8.167276 2.551437 5.942652 9.601821 1.417269 3.644114 10.711494 0.000000 3.690098 3.051123 4.782502 6.320710 4.831425 4.349825 4.307627 3.240572 6.965093 2.578316 5.330666 8.497509 1.420185 3.153025 9.358165 2.437501 0.000000 4.631712 5.325628 6.440021 7.951600 5.947227 6.516574 5.839795 4.836157 8.863374 3.860787 6.249274 10.324213 2.465377 4.826196 11.344720 1.413943 2.823766 0.000000 4.737802 4.327894 5.715922 7.222019 5.826025 5.487520 4.903512 4.553066 7.763022 3.874147 5.663902 9.299767 2.460929 4.463204 10.070332 2.814657 1.412358 2.441429 0.000000 5.143470 5.323701 6.486294 7.994579 6.329392 6.479533 5.647601 5.221571 8.683461 4.383333 6.121557 10.188708 2.853017 5.164503 11.050149 2.448566 2.453890 1.413136 1.414875 0.000000 4.054105 4.061074 2.184699 1.111857 2.717665 2.731802 3.546275 4.313068 2.173019 5.853146 4.169672 2.772603 6.600433 6.570047 4.218080 7.507419 6.803799 8.466848 7.843988 8.623150 0.000000 4.114882 4.665046 2.183949 1.109801 2.695550 3.496761 2.897206 4.857882 2.171526 6.307401 2.861904 2.780847 6.708395 7.320075 4.219615 7.400864 6.850713 8.147090 7.644973 8.263553 1.771501 0.000000 2.122771 3.264480 2.195915 2.670938 1.115079 2.755307 3.529448 2.679414 4.159989 4.081942 4.160825 5.075877 4.952261 5.074893 6.524726 5.637880 5.589121 6.749797 6.704311 7.227046 2.397458 2.913580 0.000000 2.060885 3.844972 2.217625 2.855364 1.101718 3.470917 2.801927 3.328215 4.297730 4.495922 2.832840 5.283612 4.836766 5.817070 6.696896 5.227697 5.388025 6.067259 6.200970 6.515105 3.198704 2.585614 1.801624 0.000000 3.843064 2.055696 2.218231 2.909550 3.469387 1.102080 2.744777 3.331308 2.970804 4.515804 4.216169 4.386970 4.954404 4.834042 5.132028 6.208910 4.590775 7.002880 5.610991 6.749727 3.233491 3.932349 3.800351 4.363183 0.000000 3.280650 2.122975 2.200997 2.701283 2.764038 1.114950 3.510079 2.694264 3.405382 4.107819 4.806130 4.537284 5.034129 4.438771 5.620624 6.209093 5.167684 7.276744 6.405201 7.366474 2.416522 3.691755 2.567869 3.804798 1.807064 0.000000 2.650968 2.623536 2.168805 3.532342 2.757206 2.728006 1.105294 3.120674 4.156452 3.916474 2.174930 5.636542 3.557744 5.002220 6.578283 4.328896 3.252387 4.778659 3.822432 4.561296 4.340437 3.864545 3.793202 3.069331 3.007199 3.774231 0.000000 3.990647 3.337160 2.176883 2.880982 3.508607 2.714954 1.108617 4.268471 2.842867 5.319229 2.174892 4.316788 5.151081 6.148397 5.011002 6.058119 4.623100 6.465984 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8.719143 2.143344 2.169798 9.953072 2.575654 3.456490 3.988297 4.603568 4.822286 6.220890 6.644506 4.149113 4.560152 5.385003 4.706282 4.619783 6.103749 2.445094 7.332735 7.700365 0.000000 3.428052 4.685879 2.931374 3.533918 2.900255 4.344567 2.207756 4.635545 4.414255 5.562280 1.105149 5.468563 5.291900 6.927956 6.596709 5.540220 5.400896 5.884768 5.748052 5.987360 4.406134 3.071505 3.883846 2.242324 4.833063 5.091637 2.540210 3.108538 5.299260 5.130241 4.041394 5.849546 0.000000 4.544857 5.125007 2.924463 2.849843 3.609250 4.331376 2.214373 5.477388 3.178297 6.635474 1.106140 4.057400 6.489888 7.806240 5.004472 6.995457 6.345079 7.347228 6.724626 7.222694 3.898317 2.343297 4.409767 3.206432 4.509423 5.038142 3.113064 2.561531 6.014754 4.047577 2.582100 7.087968 1.789295 0.000000 4.545682 5.055722 3.567115 4.148468 4.160111 4.722070 2.184912 5.443140 4.448726 6.261532 1.105316 5.581558 5.715934 7.468467 6.354424 6.080893 5.372797 6.138028 5.430631 5.827062 5.209082 3.904808 5.193626 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9.845777 10.801415 4.786195 4.442230 6.939061 6.852744 5.341279 6.101981 6.423052 4.759261 8.288244 3.156838 2.606020 10.196228 6.382609 4.677994 5.880178 3.108588 2.549279 10.215310 9.624708 11.155161 0.000000 7.849591 6.819790 5.380535 4.282619 6.712572 5.434041 5.774871 7.817048 2.845014 9.215617 6.284367 2.198604 9.653622 9.581053 1.106488 10.764162 9.237902 11.428189 9.997193 11.077248 4.452715 4.793613 6.744645 7.115427 4.842662 5.423299 6.720943 5.129142 7.795089 2.611794 3.160474 9.925433 7.130506 5.630084 6.822396 2.547947 3.108930 9.535712 9.044164 10.648982 1.785676 0.000000 8.587799 7.995661 6.137660 4.767474 7.278791 6.548044 6.545128 8.799584 3.538795 10.272799 6.683303 2.203619 10.716324 10.809526 1.105470 11.702703 10.423013 12.359286 11.148913 12.103663 4.898311 4.901842 7.253353 7.455278 6.163197 6.491443 7.599697 6.069772 8.735327 3.811977 3.809946 10.863688 7.416118 5.804577 7.254031 2.530905 2.528514 10.733205 10.391898 11.893069 1.786922 1.786772 0.000000 3.602877 4.819408 5.950790 7.393549 5.033817 5.990695 5.874703 3.798265 8.568472 2.739892 6.384388 9.929933 2.175174 3.877560 11.140344 1.097234 3.432232 2.176905 3.911845 3.440353 7.652945 7.584672 5.558296 5.215615 6.750761 6.470082 4.958164 6.703517 4.495360 8.643969 8.588940 2.295212 5.827574 7.385906 6.638747 10.097290 10.048604 4.572321 4.601724 3.764841 11.189073 11.237169 12.085046 0.000000 3.846095 2.484540 4.451559 5.919489 4.780034 3.741548 4.082625 3.124754 6.399780 2.784069 5.327422 7.932844 2.176529 3.019995 8.698405 3.429659 1.094261 3.917904 2.176705 3.443964 6.369763 6.593485 5.464719 5.490997 3.799531 4.554726 3.161957 4.193621 4.071328 6.037250 6.287565 3.836919 5.580746 6.244662 5.434477 8.247164 8.431724 3.965437 2.441666 3.493317 8.652248 8.476649 9.774402 4.336715 0.000000 5.360492 6.326001 7.276152 8.746334 6.653506 7.473732 6.664127 5.712664 9.719663 4.729077 6.888721 11.143170 3.454033 5.720983 12.203109 2.178279 3.919974 1.096234 3.437785 2.180125 9.260871 8.840374 7.438578 6.637840 8.010036 8.208138 5.645651 7.350232 6.632373 9.849257 9.462504 4.656437 6.404009 7.973280 6.736805 11.524826 11.195111 6.642215 6.131608 5.456069 12.032462 12.346157 13.195205 2.503002 5.014099 0.000000 5.525630 4.785823 6.107633 7.538433 6.462331 5.822617 5.149715 5.285571 7.870124 4.751595 5.920114 9.403425 3.450539 5.173350 10.018657 3.911096 2.175067 3.436101 1.096455 2.179299 8.229557 8.004359 7.367928 6.856300 5.739335 6.796554 4.152543 5.158314 6.350012 7.658283 7.431640 5.579009 6.179663 6.927314 5.550993 9.940399 9.767038 6.235975 4.723517 5.267888 9.713233 9.894054 11.113353 5.008275 2.502735 4.346066 0.000000 6.135634 6.322614 7.349551 8.816514 7.254752 7.416035 6.363467 6.287355 9.426764 5.479442 6.683272 10.919606 3.949183 6.223094 11.712704 3.443773 3.447583 2.182028 2.183983 1.096168 9.514600 9.031865 8.198431 7.355943 7.613080 8.349077 5.316925 6.702616 7.363521 9.439547 8.964765 5.895406 6.573145 7.769867 6.227988 11.464753 11.076930 7.299110 6.187029 6.056471 11.378093 11.763307 12.767125 4.347491 4.349821 2.515993 2.514479 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:15,11,14,12,7,9,20,18,19,16,17,4,5,6,10,13,8,3,1,2/E:(8,9)(10,11)(13,14)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:48OOCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s9;s10;s10;s12;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6496743 0.1592529 0.1472847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 13719 LenP2D= 42885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 249 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.584521315633 -851.715396099636 -0.130874784003 -851.989247546935 -0.273851447299 -851.991720423440 -0.002472876505 -851.998606665013 -0.006886241573 -851.998903735375 -0.000297070362 -851.998937752192 -0.000034016817 -851.998943212100 -0.000005459908 -851.999157981248 -0.000214769148 -851.999158344927 -0.000000363678 -851.999158302012 0.000000042915 -851.999158410967 -0.000000108955 -851.999158417845 -0.000000006878 -851.999158418094 -0.000000000250 -851.999158418119 -0.000000000025 -851.999158418087 0.000000000031 -851.999158418 16 8.474687001922e+02 -5.231243225325e+03 1.907245599452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590967. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.22D+02 5.28D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.50D+01 1.27D+00. 144 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.03D-01 3.02D-02. 144 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.99D-05 3.39D-04. 65 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.91D-09 5.45D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D-13 2.55D-08. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.91D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 646 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.075 -16.982 190.959 -12.394 -6.425 169.661 304.727 -43.140 330.281 -34.696 -21.328 326.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4873.700S 2018-01-24T11:33:34.000+01:00 -18.76471 -18.76260 -9.99001 -9.94238 -9.94019 -9.91336 -9.90699 -9.90062 -9.89719 -9.89342 -9.89302 -9.89294 -9.89263 -9.89195 -9.89032 -9.88616 -9.88307 -9.88225 -9.87979 -9.87736 -0.96864 -0.90460 -0.76743 -0.75527 -0.72016 -0.70598 -0.66320 -0.65885 -0.65283 -0.64085 -0.61342 -0.60188 -0.56088 -0.55874 -0.54314 -0.53061 -0.51976 -0.50195 -0.48007 -0.44983 -0.44522 -0.43209 -0.42860 -0.41529 -0.40923 -0.39804 -0.39507 -0.38521 -0.37551 -0.37078 -0.36698 -0.36262 -0.35510 -0.35043 -0.34693 -0.34397 -0.33282 -0.33212 -0.32070 -0.31144 -0.30713 -0.30411 -0.30057 -0.29510 -0.29371 -0.28912 -0.28462 -0.28014 -0.27711 -0.27039 -0.26206 -0.25789 -0.21603 -0.21066 -0.20668 -0.20403 -0.02402 -0.02218 0.05082 0.05715 0.07602 0.08387 0.09635 0.09981 0.10301 0.10506 0.11042 0.11115 0.11859 0.12493 0.12742 0.13167 0.13767 0.13899 0.13995 0.14688 0.14996 0.15301 0.15437 0.15744 0.16117 0.16700 0.17352 0.17366 0.17866 0.18210 0.18499 0.18677 0.18910 0.19010 0.19746 0.20020 0.20340 0.20737 0.21881 0.22267 0.22582 0.23096 0.23501 0.24149 0.25055 0.25212 0.25365 0.26182 0.26401 0.27091 0.27317 0.27902 0.28394 0.29336 0.29861 0.30342 0.31102 0.31926 0.32289 0.32780 0.33626 0.34354 0.34594 0.35611 0.36217 0.36444 0.37090 0.37771 0.38486 0.38741 0.38848 0.40063 0.40469 0.41194 0.42293 0.42575 0.42997 0.43251 0.43767 0.44627 0.45411 0.45808 0.46563 0.48245 0.48643 0.48973 0.49335 0.50732 0.52116 0.52834 0.53814 0.54600 0.55646 0.56310 0.57781 0.59682 0.60942 0.62925 0.63219 0.64453 0.65093 0.68216 0.69021 0.71274 0.72072 0.75339 0.77856 0.81476 0.85379 0.86256 0.87354 0.90451 0.91250 0.91973 0.93549 0.94126 0.94565 0.94768 0.96042 0.97729 0.98919 1.00047 1.00947 1.01912 1.03013 1.04106 1.04454 1.06097 1.07953 1.08013 1.09323 1.09741 1.10131 1.11876 1.12308 1.13366 1.14066 1.14676 1.16763 1.17765 1.18022 1.18917 1.19624 1.20165 1.21594 1.22990 1.25818 1.26760 1.28493 1.31590 1.32466 1.34859 1.37271 1.38895 1.42672 1.47468 1.52712 1.52878 1.77358 1.85119 22.34232 22.46087 22.50885 22.54693 22.57023 22.57333 22.60258 22.61253 22.61869 22.62909 22.66155 22.66776 22.68198 22.69405 22.69717 22.70572 22.71253 22.79710 41.55152 41.58270 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.229805 -0.256525 0.383237 -0.483897 -0.433797 -0.418090 -0.399201 0.043590 -0.383205 -0.314692 -0.739606 -0.347428 0.528797 -0.716104 -0.699084 -0.451397 -0.384120 -0.229480 -0.245596 -0.248783 0.191240 0.204753 0.185937 0.237318 0.235262 0.188545 0.264972 0.190818 0.186643 0.201483 0.208259 0.221671 0.225669 0.213605 0.221238 0.193622 0.195035 0.202253 0.240384 0.228862 0.211402 0.210189 0.217686 0.226652 0.258047 0.220594 0.219763 0.223285 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 O O C C C C C C C C C C C C C C C C C C -0.229805 -0.256525 0.383237 -0.087904 -0.010542 0.005717 0.056589 0.230233 0.026536 -0.093021 -0.079095 0.041229 0.528797 -0.044604 -0.059807 -0.224745 -0.126073 -0.008886 -0.025833 -0.025498 0.00000 1.04209512e+00 -3.65134937e-01 1.68801833e-01 2.20074895e+02 -1.69822159e+01 1.90958502e+02 -1.23943189e+01 -6.42510435e+00 1.69660542e+02 -8.8868 0.0001 0.0003 0.0006 4.8873 8.0568 20.2915 30.9908 40.9012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9514 30.9330 40.8845 42.7383 53.8969 68.7649 91.9178 108.1537 129.6378 161.9525 174.1053 185.8510 211.0968 212.4673 229.2874 231.3521 253.9351 261.4147 282.9274 292.2989 307.7156 327.0950 372.6940 405.9784 412.8792 436.3633 460.5382 502.6073 503.5525 539.6764 555.7320 616.2655 640.5392 685.6059 705.1637 724.9394 728.0157 740.9304 764.5096 776.3688 788.5309 851.6462 863.2467 884.3977 891.4052 902.4880 920.2479 929.0029 935.2884 949.1401 956.8766 973.3469 985.7659 989.9658 991.8391 1005.3728 1016.9710 1026.4219 1030.4443 1043.3817 1059.1307 1065.9342 1074.6529 1080.3330 1100.5793 1107.0427 1119.0804 1167.5475 1170.0416 1178.4445 1184.1976 1189.6174 1213.4542 1220.6269 1229.5356 1260.3320 1274.4337 1284.6713 1290.6296 1293.6274 1303.8646 1311.5905 1322.0275 1337.6949 1340.6097 1346.6660 1350.8154 1359.6807 1361.7804 1368.9098 1385.7991 1390.0574 1390.7715 1392.5830 1442.4211 1449.9455 1456.6101 1464.4109 1466.9698 1470.8198 1474.4470 1477.7715 1479.0910 1479.6384 1484.2300 1486.3638 1487.8133 1490.2155 1592.9654 1614.1602 2856.3564 2915.4688 2924.0801 2948.9257 2961.6521 2971.2254 2972.7116 2978.5926 2983.5502 2983.9101 2994.1566 3002.5433 3005.9207 3037.4639 3043.1988 3068.8794 3071.0842 3071.9817 3073.4829 3076.0587 3077.4618 3079.9884 3101.8243 3112.6769 3121.2234 3135.5238 3153.0718 3166.2444 4.0990 3.8157 3.4013 2.6160 1.9069 2.6482 3.6155 2.5939 2.2092 3.1074 2.7168 4.0246 1.8487 3.0416 1.2079 1.1224 3.2166 2.2344 2.2114 3.0098 3.3339 2.2692 2.1591 2.8209 3.5331 2.6374 3.0455 4.1132 4.0995 4.5921 3.2238 6.2855 4.4376 3.1818 1.5792 1.1358 2.8041 3.6619 1.2581 1.9601 1.2887 1.2547 2.8315 2.2064 1.7673 2.1506 1.5650 1.8940 1.8558 3.0188 3.8661 1.3938 2.3103 1.5410 2.6030 2.0641 1.6140 2.2771 2.0498 3.2247 2.8548 2.0841 2.3458 1.8866 2.0765 1.9627 2.0222 2.2081 1.0592 1.9187 2.1446 1.1287 1.3723 1.5774 1.3608 1.2767 1.3764 1.4072 1.2571 1.1244 1.4642 1.3347 1.1686 1.4582 1.4358 1.3305 1.5285 1.4881 1.4926 1.3883 2.3975 1.2161 1.2151 1.5086 2.1154 1.0770 1.0826 1.0717 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