Gaussian 09 GINC-KIMIK2032 CBGUSER 000228920 EM64L-G09RevD.01 6-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 224.1699999999999 0 1 AuxInfo=1/0/N:18,12,13,17,16,15,14,11,10,9,8,7,4,5,6,3,1,2/E:(2,3)(14,15)(17,18)/CRV:1.3,4.3/rA:48OOCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2s4;s3;s7;s8;s9;s10;s5;s6;s11;s14;s15;s16;s17;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5865.inp" -scrdir="/scratch/" chk=000228920.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 000228920 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 3 5 3 6 7 19 5 6 20 21 12 22 13 23 8 24 25 9 26 27 10 28 29 11 30 31 14 32 33 34 35 36 37 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 1.435 1.4541 1.4372 1.4428 1.5261 1.1052 1.5351 1.536 1.1029 1.1096 1.5214 1.1128 1.5263 1.1164 1.5303 1.1122 1.1121 1.5349 1.1079 1.1079 1.5346 1.1074 1.1074 1.5347 1.1071 1.1072 1.5347 1.1073 1.1072 1.098 1.0937 1.0991 1.0984 1.095 1.0944 1.5343 1.1071 1.1072 1.5358 1.1077 1.1071 1.5005 1.111 1.109 1.3317 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 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 3 3 1 1 1 2 2 7 5 5 5 6 6 20 1 1 1 4 4 12 2 2 2 4 4 13 3 3 3 8 8 24 7 7 7 9 9 26 8 8 8 10 10 28 9 9 9 11 11 30 10 10 10 14 14 32 5 5 5 34 34 35 6 6 6 37 37 38 11 11 11 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 18 17 17 47 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 6 2 7 19 7 19 19 6 20 21 20 21 21 4 12 22 12 22 22 4 13 23 13 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 46 47 48 48 114.564 116.3129 109.3744 105.6032 109.7029 105.3872 109.5511 116.9444 110.9611 110.7932 109.045 111.0057 108.557 106.3263 108.9669 103.711 107.53 113.2821 111.2186 111.6744 109.794 110.6163 100.4271 113.5776 110.943 110.715 112.1545 108.664 108.7301 110.8837 110.8785 105.2643 111.1244 109.9209 109.9258 109.7695 109.7728 106.2076 111.3818 109.8547 109.8525 109.9165 109.9123 105.7708 111.3759 109.8844 109.8812 109.8658 109.8578 105.8262 111.4234 109.86 109.8624 109.8741 109.8974 105.7686 110.7857 111.8832 111.022 108.4404 106.2184 108.2784 110.2709 111.3507 112.8428 107.5937 107.1524 107.3891 111.3714 109.8711 109.8422 109.9136 109.8947 105.7974 111.4139 109.9778 109.9045 109.5571 109.9947 105.8414 111.6467 110.0457 109.7666 108.7867 111.0488 105.3521 123.6981 114.8559 121.4411 123.2029 123.9503 112.8467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 1 1 1 4 4 4 22 22 22 2 2 2 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 44 44 45 45 16 16 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 3 3 3 5 5 5 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 2 7 19 4 12 22 1 7 19 4 13 23 8 24 25 8 24 25 8 24 25 1 12 22 1 12 22 1 12 22 2 13 23 2 13 23 2 13 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 32 33 14 32 33 14 32 33 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 18 46 18 46 47 48 47 48 57.7066 170.6757 -62.4739 -57.2319 -178.1666 63.4255 -55.7371 -168.8471 64.5363 52.8512 -73.2768 169.755 121.9763 -0.9654 -115.0419 -122.2961 114.7622 0.6857 -0.3418 -123.2835 122.64 51.8547 166.7357 -66.5107 175.6395 -69.4794 57.2741 -67.6688 47.2123 173.9659 -49.6617 74.7666 -159.7641 -173.325 -48.8967 76.5726 70.1534 -165.4183 -39.949 -61.766 177.0979 56.0037 -179.7481 59.1158 -61.9784 53.7391 -67.397 171.5088 -43.5104 -162.8733 76.2727 -167.4934 73.1437 -47.7103 66.9157 -52.4472 -173.3012 179.9923 -58.2923 58.2694 -58.3279 63.3875 179.9492 58.231 179.9464 -63.4919 -179.9969 -57.9691 57.982 58.1994 -179.7727 -63.8217 -58.1849 63.843 179.7941 179.9967 58.0165 -58.0355 58.0046 -63.9756 179.9724 -58.0168 -179.997 63.951 -179.96 58.0342 -57.923 -57.969 -179.9748 64.068 58.0587 -63.9471 -179.9043 -179.9759 57.9955 -57.9912 -57.9783 179.9931 64.0064 58.0073 -64.0212 179.992 -179.9512 58.3699 -57.7682 -57.9472 -179.6262 64.2358 58.0945 -63.5844 -179.7225 -179.8341 59.2598 -56.2453 -57.9114 -178.8175 65.6775 58.035 -62.8712 -178.3762 137.5696 -43.2263 -100.7937 78.4105 14.709 -166.0868 178.9955 -1.0626 -0.1581 179.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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= 14196 NPrTT= 69846 LenC2= 10597 LenP2D= 32793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.24D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00162 0.00198 0.00205 0.00273 0.00304 0.00309 0.00327 0.00367 0.00423 0.00467 0.00595 0.01215 0.01692 0.01845 0.02968 0.03008 0.03377 0.03412 0.03418 0.03446 0.03454 0.03535 0.03544 0.03551 0.03997 0.04069 0.04320 0.04598 0.04685 0.04758 0.04771 0.04773 0.04793 0.04842 0.04908 0.04919 0.05399 0.05451 0.05655 0.05713 0.05743 0.05777 0.05853 0.06423 0.07350 0.08094 0.08105 0.08305 0.08329 0.08403 0.08420 0.08423 0.08428 0.08512 0.09146 0.09335 0.10549 0.12132 0.12187 0.12229 0.12251 0.12278 0.12295 0.12536 0.12828 0.13823 0.14412 0.15213 0.15727 0.15881 0.15961 0.15993 0.16003 0.16041 0.16088 0.16344 0.16954 0.18257 0.19587 0.20408 0.20943 0.21313 0.21766 0.21830 0.21909 0.21922 0.22084 0.22258 0.24146 0.27807 0.28035 0.28772 0.28990 0.29000 0.29028 0.29151 0.29549 0.29765 0.30315 0.30378 0.31882 0.32049 0.32314 0.32385 0.32475 0.32545 0.32649 0.32730 0.32782 0.32830 0.32851 0.32878 0.32887 0.32888 0.32900 0.32905 0.32908 0.32909 0.32917 0.33008 0.33144 0.33391 0.33815 0.33879 0.33900 0.34253 0.34294 0.34414 0.34553 0.35378 0.36003 0.36204 0.36860 0.37077 0.38796 0.40205 0.59141 RFO step: Lambda=-1.94596962D-09. 1 2 0.00106664 0.00000093 0.00000073 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 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 2.76978 2.80941 2.76590 2.81795 2.88053 2.11137 2.91948 2.93028 2.09299 2.08995 2.88821 2.10645 2.91548 2.08719 2.91764 2.09052 2.09133 2.91912 2.09126 2.09893 2.91979 2.09859 2.09777 2.92033 2.09823 2.09794 2.92018 2.09776 2.09820 2.08543 2.08867 2.08685 2.08574 2.09010 2.08715 2.91973 2.09853 2.09801 2.93433 2.09454 2.09753 2.86104 2.10012 2.09301 2.56472 2.08348 2.07127 2.07401 1.93514 1.97569 1.94703 1.89048 1.88681 1.87521 1.90803 1.95707 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0.00008 0.00007 0.00008 0.00008 -0.00010 -0.00011 -0.00011 -0.00017 -0.00017 -0.00017 -0.00016 -0.00017 -0.00016 0.00023 0.00020 0.00023 0.00021 0.00019 0.00021 0.00020 0.00018 0.00020 0.00020 0.00020 0.00019 0.00022 0.00022 0.00020 0.00021 0.00021 0.00019 0.00027 0.00029 0.00026 0.00027 0.00029 0.00026 0.00028 0.00029 0.00026 0.00049 0.00045 0.00047 0.00047 0.00043 0.00045 0.00049 0.00045 0.00047 0.00048 0.00051 0.00047 0.00050 0.00053 0.00049 0.00050 0.00052 0.00049 0.00075 0.00074 0.00075 0.00072 0.00071 0.00072 0.00075 0.00073 0.00074 0.00019 0.00020 0.00021 0.00019 0.00020 0.00021 0.00020 0.00021 0.00022 0.00020 0.00015 0.00018 0.00013 0.00016 0.00011 -0.00006 -0.00005 -0.00001 0.00000 2.76981 2.80941 2.76590 2.81796 2.88051 2.11137 2.91949 2.93027 2.09299 2.08995 2.88821 2.10645 2.91546 2.08719 2.91762 2.09053 2.09133 2.91911 2.09127 2.09893 2.91978 2.09859 2.09778 2.92033 2.09823 2.09794 2.92018 2.09776 2.09820 2.08543 2.08867 2.08685 2.08573 2.09010 2.08716 2.91973 2.09853 2.09801 2.93432 2.09454 2.09754 2.86104 2.10012 2.09302 2.56472 2.08347 2.07126 2.07401 1.93515 1.97573 1.94705 1.89045 1.88682 1.87516 1.90804 1.95711 1.95298 1.92167 1.88437 1.91631 1.89909 1.88790 1.89856 1.85875 1.88535 1.98054 1.91949 1.91788 1.91247 1.95091 1.79148 1.99546 1.90763 1.89434 1.97533 1.87639 1.88061 1.92502 1.93075 1.87182 1.96289 1.89980 1.91464 1.91697 1.90636 1.86037 1.97568 1.91147 1.90478 1.90869 1.90547 1.85377 1.97733 1.90909 1.90495 1.90755 1.90708 1.85378 1.97799 1.90645 1.90743 1.90627 1.90806 1.85351 1.92672 1.93152 1.92286 1.89683 1.88838 1.89660 1.91569 1.91802 1.97092 1.88852 1.88954 1.87902 1.97617 1.90898 1.90631 1.90705 1.90764 1.85368 1.96998 1.91564 1.90864 1.90310 1.90671 1.85629 1.96907 1.88850 1.91378 1.90909 1.91736 1.86278 2.19194 2.01692 2.07428 2.12500 2.12041 2.03778 1.06913 3.12944 -1.02930 -1.02789 3.11459 1.05514 -1.01404 -3.08351 1.07188 0.91023 -1.32041 2.93581 1.10421 -1.02604 -3.03848 -3.07337 1.07956 -0.93288 -0.97645 -3.10670 1.16404 0.95117 3.01660 -1.11043 3.08743 -1.13032 1.02584 -1.13821 0.92723 3.08338 -0.88670 1.31884 -2.83726 -3.02603 -0.82048 1.30661 1.19401 -2.88363 -0.75654 -1.02671 -3.12741 1.05789 -3.11499 1.06750 -1.03039 1.01116 -1.08953 3.09576 -0.85455 -2.92945 1.25548 -3.03998 1.16831 -0.92995 1.10886 -0.96604 -3.06430 -3.10751 -0.97911 1.05033 -1.00469 1.12371 -3.13004 1.06329 -3.09150 -1.06205 3.12175 -1.02664 0.99594 1.00313 3.13793 -1.12268 -1.03139 1.10341 3.12599 -3.13495 1.01552 -1.00584 1.01189 -1.12083 3.14100 -1.00952 3.14094 1.11959 3.11494 0.98533 -1.03561 -1.03466 3.11891 1.09797 0.98702 -1.14259 3.11965 3.13071 0.99949 -1.02245 -1.02277 3.12920 1.10727 0.99843 -1.13279 3.12846 3.11886 0.99214 -1.03800 -1.03203 3.12444 1.09430 0.98958 -1.13714 3.11590 3.08203 0.96743 -1.05807 -1.06738 3.10120 1.07570 0.95462 -1.15998 3.09771 2.12172 -1.00966 -2.05860 1.09320 -0.01937 3.13244 -3.13478 0.00636 -0.00371 3.13744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.005472 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417252e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 3 5 3 6 7 19 5 6 20 21 12 22 13 23 8 24 25 9 26 27 10 28 29 11 30 31 14 32 33 34 35 36 37 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 1.4657 1.4867 1.4637 1.4912 1.5243 1.1173 1.5449 1.5506 1.1076 1.106 1.5284 1.1147 1.5428 1.1045 1.5439 1.1063 1.1067 1.5447 1.1066 1.1107 1.5451 1.1105 1.1101 1.5454 1.1103 1.1102 1.5453 1.1101 1.1103 1.1036 1.1053 1.1043 1.1037 1.106 1.1045 1.5451 1.1105 1.1102 1.5528 1.1084 1.11 1.514 1.1113 1.1076 1.3572 1.1025 1.0961 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 7 5 5 5 6 6 20 1 1 1 4 4 12 2 2 2 4 4 13 3 3 3 8 8 24 7 7 7 9 9 26 8 8 8 10 10 28 9 9 9 11 11 30 10 10 10 14 14 32 5 5 5 34 34 35 6 6 6 37 37 38 11 11 11 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 18 17 17 47 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 6 2 7 19 7 19 19 6 20 21 20 21 21 4 12 22 12 22 22 4 13 23 13 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 46 47 48 48 110.8753 113.1989 111.5568 108.3163 108.1062 107.4418 109.3223 112.1317 111.8962 110.1026 107.9677 109.796 108.8108 108.1685 108.7795 106.498 108.0232 113.4767 109.9779 109.8869 109.5756 111.7785 102.6466 114.329 109.3002 108.5387 113.1763 107.5107 107.751 110.296 110.6236 107.2477 112.4683 108.8496 109.6995 109.8346 109.2253 106.5913 113.1956 109.52 109.137 109.3606 109.1752 106.2132 113.2961 109.3821 109.1439 109.2936 109.2672 106.2132 113.3282 109.2325 109.2885 109.2201 109.3257 106.1981 110.3932 110.6683 110.1716 108.6802 108.1958 108.6673 109.7608 109.8934 112.9244 108.2041 108.2631 107.6611 113.2294 109.3767 109.2216 109.2657 109.2996 106.207 112.87 109.7593 109.3577 109.039 109.2469 106.3573 112.8195 108.2039 109.6499 109.3833 109.8567 106.7305 125.5894 115.5609 118.8472 121.7539 121.4916 116.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 1 1 1 4 4 4 22 22 22 2 2 2 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 44 44 45 45 16 16 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 3 3 5 5 5 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 2 7 19 4 12 22 1 7 19 4 13 23 8 24 25 8 24 25 8 24 25 1 12 22 1 12 22 1 12 22 2 13 23 2 13 23 2 13 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 32 33 14 32 33 14 32 33 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 18 46 18 46 47 48 47 61.2587 179.3095 -58.9714 -58.8945 178.4524 60.4543 -58.1047 -176.6792 61.408 52.1567 -75.6451 168.2163 63.2518 -58.8028 -174.1089 -176.1051 61.8403 -53.4658 -55.9598 -178.0144 66.6795 54.4986 172.8386 -63.6225 176.8957 -64.7642 58.7747 -65.2154 53.1246 176.6635 -50.8072 75.5584 -162.5682 -173.3791 -47.0135 74.8599 68.4108 -165.2236 -43.3503 -58.8311 -179.1922 60.6073 -178.4803 61.1586 -59.0419 57.9311 -62.4301 177.3694 -48.956 -167.8385 71.9398 -174.1683 66.9492 -53.2725 63.542 -55.3406 -175.5622 -178.0606 -56.1108 60.1663 -57.5768 64.3729 -179.3499 60.9104 -177.1399 -60.8628 178.8516 -58.8335 57.0526 57.4624 179.7772 -64.3367 -59.1061 63.2087 179.0948 -179.6349 58.1681 -57.6451 57.9615 -64.2355 179.9512 -57.8573 179.9457 64.1325 178.445 56.4295 -59.363 -59.3087 178.6758 62.8833 56.5241 -65.4914 178.7161 179.3487 57.2372 -58.609 -58.629 179.2596 63.4133 57.1774 -64.9341 179.2197 178.6545 56.8036 -59.5162 -59.1721 178.9769 62.6572 56.6558 -65.1952 178.485 176.5764 55.4177 -60.6352 -61.1676 177.6738 61.6209 54.6847 -66.474 177.4731 121.5543 -57.8577 -117.9597 62.6283 -1.1186 179.4694 -179.6062 0.3676 -0.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,12,13,17,16,15,14,11,10,9,8,7,4,5,6,3,1,2/E:(2,3)(14,15)(17,18)/CRV:1.3,4.3/rA:48OOCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2s4;s3;s7;s8;s9;s10;s5;s6;s11;s14;s15;s16;s17;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343780 0.000000 1.435021 1.437229 0.000000 2.433472 2.437657 2.874049 0.000000 1.454057 2.828946 2.430721 1.535099 0.000000 2.837430 1.442840 2.446597 1.536025 2.530404 0.000000 2.359343 2.357692 1.526135 4.167268 3.707864 3.705557 0.000000 3.491389 3.492935 2.536175 5.404141 4.782475 4.796282 1.530266 0.000000 4.697602 4.697093 3.894240 6.682181 6.090135 6.092811 2.527950 1.534879 0.000000 5.928798 5.929927 5.071462 7.936131 7.259268 7.271742 3.893501 2.535382 1.534557 0.000000 7.173155 7.172975 6.393643 9.211600 8.563868 8.568607 5.063081 3.900167 2.535133 1.534685 0.000000 2.340430 4.169288 3.682136 2.552924 1.521395 3.889325 4.665993 5.771796 6.918312 8.117447 9.320273 0.000000 3.671838 2.441765 3.080888 2.562124 3.197621 1.526302 4.452809 5.158811 6.588130 7.528758 8.938517 4.644650 0.000000 8.424898 8.425544 7.607374 10.470297 9.766886 9.778380 6.390519 5.071330 3.900355 2.535948 1.534677 10.551996 9.980879 0.000000 9.679464 9.679347 8.913161 11.743299 11.065374 11.071133 7.597942 6.396909 5.069995 3.900092 2.534862 11.778067 11.368660 1.534320 0.000000 10.939812 10.940063 10.143756 13.005580 12.286666 12.297436 8.909886 7.607734 6.398150 5.072353 3.901096 13.025815 12.467109 2.536405 1.535768 0.000000 12.173635 12.174111 11.414836 14.252306 13.554521 13.561561 10.109867 8.890042 7.581919 6.370705 5.046800 14.239199 13.810213 3.871597 2.511995 1.500479 0.000000 13.187457 13.320310 12.490023 15.332956 14.557850 14.695642 11.208302 9.964582 8.688623 7.444588 6.168752 15.182910 14.918591 4.939858 3.670459 2.498381 1.331652 0.000000 2.085681 2.085695 1.105171 3.294503 2.716212 2.754124 2.253666 2.639603 4.158345 5.063317 6.510578 4.062380 2.797756 7.561334 8.963254 10.078903 11.425138 12.466006 0.000000 3.396732 3.396479 3.868450 1.102905 2.185176 2.188676 5.233746 6.402848 7.731304 8.937972 10.251245 2.897681 2.753972 11.473784 12.777075 14.010112 15.281471 16.353119 4.101590 0.000000 2.740593 2.762904 3.317035 1.109607 2.167812 2.162275 4.317385 5.723294 6.831596 8.202074 9.360187 2.702660 3.487110 10.707822 11.891201 13.225404 14.401577 15.499457 4.005987 1.770780 0.000000 2.080213 3.247421 2.698556 2.198026 1.112780 2.852057 4.097659 4.879001 6.305058 7.297749 8.696639 2.191679 2.950784 9.776610 11.151961 12.279450 13.609960 14.580583 2.509882 2.531539 3.103201 0.000000 3.734499 1.977705 3.294977 2.198127 3.481168 1.116446 4.299774 5.451311 6.609145 7.835396 9.043332 4.684365 2.186674 10.292325 11.520849 12.780450 13.996165 15.176156 3.724632 2.660758 2.397494 3.920226 0.000000 2.291792 3.062159 2.156972 4.378296 3.734943 4.278943 1.112224 2.189107 2.777999 4.206606 5.200707 4.343349 5.196865 6.592511 7.695791 9.060585 10.189023 11.238538 2.983013 5.456637 4.348391 4.286413 4.874530 0.000000 3.066166 2.288929 2.157762 4.381235 4.288844 3.716273 1.112128 2.188968 2.777108 4.205937 5.199720 5.277912 4.617387 6.591412 7.694687 9.059177 10.188350 11.354833 2.980412 5.457207 4.361851 4.801282 4.025449 1.767817 0.000000 3.451677 4.011413 2.775217 5.556565 4.663996 5.144229 2.173585 1.107902 2.175694 2.766785 4.193895 5.542477 5.356313 5.191152 6.580337 7.688486 9.021060 9.998089 2.605122 6.487263 5.986863 4.592893 5.959837 2.550402 3.104554 0.000000 4.008563 3.455375 2.775099 5.558115 5.118551 4.684624 2.173625 1.107872 2.175714 2.766709 4.193828 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2.569832 1.528377 3.937252 4.835579 5.158812 6.517136 7.235839 8.650902 0.000000 3.795365 2.512184 3.142810 2.599213 3.264464 1.542808 4.486667 5.545953 6.913176 8.079653 9.435124 4.685432 0.000000 7.870722 8.899394 7.721046 10.297645 9.207343 10.178000 6.497237 5.161375 3.964473 2.582136 1.545291 9.549010 10.642944 0.000000 9.248017 10.136350 9.047035 11.651160 10.627085 11.476180 7.729172 6.506971 5.161841 3.963973 2.580403 10.972703 11.983736 1.545052 0.000000 10.408452 11.469036 10.301529 12.850086 11.727060 12.757500 9.062523 7.742440 6.510396 5.163397 3.966381 11.965764 13.213769 2.581300 1.552779 0.000000 11.751305 12.691000 11.591439 14.173914 13.106574 14.027197 10.283759 9.042692 7.716285 6.477982 5.134824 13.367284 14.511034 3.930663 2.554762 1.513998 0.000000 12.666270 13.708458 12.607596 15.098739 14.015029 15.035858 11.306655 10.072929 8.753439 7.521735 6.192416 14.167767 15.593134 4.988781 3.655818 2.554566 1.357189 0.000000 2.101071 2.114902 1.117287 3.232445 2.650424 2.732612 2.203427 2.821042 4.275320 5.306687 6.720698 4.028698 2.818197 7.860014 9.241536 10.427185 11.755081 12.827547 0.000000 3.430265 3.442561 3.860558 1.107562 2.188539 2.189627 5.301812 6.246657 7.668715 8.744757 10.144853 2.868316 2.761335 11.275783 12.659872 13.822025 15.171502 16.096374 4.023899 0.000000 2.727301 2.789375 3.293899 1.105952 2.159646 2.175673 4.430806 5.501868 6.743246 7.921420 9.197482 2.743502 3.519142 10.409866 11.701230 12.930927 14.212959 15.076494 3.941186 1.792682 0.000000 2.116175 3.274214 2.666086 2.192272 1.114685 2.845779 4.064095 4.481901 6.015222 6.821481 8.324013 2.176582 2.980570 9.288018 10.755869 11.800399 13.213408 14.175615 2.394257 2.523728 3.089281 0.000000 3.800405 2.040772 3.338261 2.180946 3.493144 1.104494 4.438035 5.822643 7.001282 8.364322 9.579359 4.713472 2.164193 10.925009 12.157125 13.493224 14.711569 15.708476 3.730368 2.617808 2.399759 3.891678 0.000000 2.626878 2.635039 2.135903 4.339266 4.009611 4.011485 1.106257 2.189177 2.804721 4.244694 5.267897 4.898161 5.023613 6.670599 7.803892 9.180882 10.342602 11.284303 3.091328 5.442656 4.237837 4.570547 4.488438 0.000000 3.370154 2.569127 2.139368 4.819201 4.559208 4.000713 1.106683 2.193672 2.836183 4.279852 5.314190 5.776599 4.522391 6.726530 7.860177 9.249338 10.395394 11.483044 2.555158 5.830813 5.056253 4.745536 4.530200 1.781729 0.000000 2.605857 4.125770 2.771439 5.053293 3.941329 5.157790 2.170830 1.106649 2.184246 2.811588 4.254139 4.455511 5.782142 5.275703 6.686272 7.812606 9.173333 10.113038 3.096767 6.009558 5.245303 4.150456 6.013536 2.540796 3.096202 0.000000 3.396664 4.120128 2.817945 5.519123 4.551091 5.195358 2.184851 1.110709 2.179402 2.816532 4.257658 5.452546 5.405642 5.296115 6.698243 7.842445 9.179708 10.281625 2.620841 6.415186 5.966317 4.402456 6.084882 3.104751 2.537549 1.777724 0.000000 4.984042 5.083702 4.235823 7.042700 6.385241 6.497365 2.804416 2.183082 1.110524 2.181331 2.811973 7.269050 6.975973 4.262021 5.285229 6.704753 7.799571 8.916570 4.496458 8.080286 7.199324 6.528201 7.094585 3.133676 2.619344 3.099751 2.532051 0.000000 4.480379 5.080084 4.199711 6.680024 5.964977 6.461160 2.784138 2.177800 1.110093 2.178607 2.808066 6.555536 7.266849 4.242072 5.273660 6.675569 7.796466 8.726333 4.786511 7.759150 6.609110 6.361301 7.025608 2.562986 3.151961 2.540713 3.093884 1.775947 0.000000 5.611740 6.539901 5.280171 7.948186 6.860331 7.723248 4.253389 2.811540 2.181468 1.110335 2.180575 7.447622 7.994261 2.822257 4.256536 5.295508 6.654059 7.784458 5.210720 8.871892 8.256644 6.772631 8.559686 4.789063 4.477924 3.134138 2.591894 2.539099 3.095639 0.000000 5.165034 6.531145 5.246059 7.623447 6.466726 7.687076 4.234628 2.803629 2.178267 1.110185 2.180121 6.749576 8.244062 2.800001 4.248394 5.265879 6.656868 7.572292 5.458534 8.575411 7.741883 6.608200 8.496419 4.430811 4.803419 2.579665 3.140588 3.095404 2.531767 1.775869 0.000000 6.822966 7.610977 6.634591 9.150319 8.273234 8.983543 5.246399 4.240997 2.797936 2.179599 1.110087 8.678623 9.683924 2.179365 2.813553 4.251436 5.270632 6.172270 7.046146 10.204956 9.090573 8.572132 9.582292 5.129136 5.471170 4.444921 4.782571 3.115961 2.566282 3.095469 2.544006 0.000000 7.180822 7.642315 6.680246 9.439645 8.596156 9.035675 5.284563 4.260963 2.821864 2.180498 1.110320 9.239718 9.490857 2.180908 2.803938 4.259889 5.243687 6.408126 6.870929 10.470967 9.551743 8.708582 9.662802 5.467702 5.215547 4.796384 4.451046 2.596290 3.149881 2.527688 3.095818 1.775604 0.000000 2.651112 4.868769 4.016666 3.521537 2.174684 4.732263 4.924006 4.906080 6.219563 6.720021 8.147823 1.103561 5.349351 8.906451 10.358271 11.253944 12.685691 13.462939 4.189737 3.868757 3.755563 2.504215 5.606595 5.068897 5.928150 4.057927 5.135083 7.063487 6.327154 6.885633 6.125624 8.232052 8.815583 0.000000 3.395316 4.965170 4.589730 2.843336 2.179462 4.306623 5.813024 6.178917 7.577568 8.276099 9.713588 1.105276 4.873585 10.577306 12.019964 12.977490 14.396311 15.192773 4.742384 2.698077 3.102116 2.538515 5.009707 5.915956 6.692529 5.502845 6.380161 8.301437 7.649249 8.427103 7.782145 9.768578 10.296706 1.794662 0.000000 2.662956 4.434117 4.040278 2.818705 2.172432 4.211610 4.944002 5.361380 6.574505 7.355753 8.671496 1.104311 5.242521 9.616247 10.969105 11.999585 13.353025 14.090830 4.584507 3.238191 2.536203 3.095260 4.807772 4.755691 5.920248 4.629419 5.857097 7.359179 6.425171 7.724018 6.836222 8.557597 9.292142 1.788421 1.795127 0.000000 4.422633 2.684143 3.441245 3.538706 4.177754 2.179427 4.532237 5.650858 6.888869 8.107649 9.379888 5.659427 1.103724 10.634227 11.912272 13.184196 14.427784 15.556708 3.073160 3.807349 4.337623 3.894324 2.519167 5.126526 4.296257 6.085413 5.452270 6.774724 7.287870 7.982779 8.417222 9.660978 9.306084 6.268306 5.932921 6.169379 0.000000 4.614177 3.453672 4.163336 2.910426 3.796619 2.182852 5.550385 6.606676 7.995735 9.146968 10.519479 5.038392 1.106034 11.711303 13.066867 14.281900 15.592561 16.665998 3.859265 2.644388 3.803662 3.497534 2.468584 6.020311 5.610195 6.771086 6.463569 8.079084 8.322734 9.054196 9.267009 10.757185 10.592599 5.796162 4.990483 5.605432 1.790043 0.000000 3.549664 2.908786 3.001352 2.851991 2.979451 2.219816 4.384637 5.171076 6.617801 7.628611 9.052879 4.368957 1.104474 10.155383 11.553646 12.704275 14.047907 15.137866 2.351216 3.008302 3.902532 2.352727 3.107620 5.084137 4.525412 5.338549 4.868886 6.751271 7.094751 7.435763 7.744424 9.395955 9.157770 4.849189 4.562308 5.109767 1.789446 1.784489 0.000000 8.037395 9.051032 7.819382 10.441705 9.302010 10.277300 6.690830 5.283503 4.258835 2.807362 2.181697 9.702532 10.584967 1.110493 2.180050 2.816660 4.204608 5.363988 7.799628 11.374739 10.667947 9.249090 11.083080 7.036016 6.866333 5.449952 5.182721 4.469483 4.783283 2.591178 3.109474 3.096257 2.543415 9.020768 10.687428 9.893063 10.549403 11.645092 10.015791 0.000000 7.730281 9.030877 7.789106 10.190959 9.016950 10.239575 6.666547 5.276303 4.247095 2.815541 2.179482 9.183836 10.767888 1.110219 2.180284 2.797208 4.226948 5.068696 7.964978 11.141426 10.265674 9.134807 11.019304 6.779848 7.065992 5.155316 5.481251 4.790614 4.421485 3.160035 2.576037 2.528912 3.095766 8.467379 10.194358 9.218842 10.871667 11.804952 10.245440 1.775951 0.000000 9.303414 10.179034 9.161868 11.680702 10.718656 11.544871 7.796158 6.684551 5.274152 4.256452 2.807069 11.009713 12.183444 2.184855 1.108383 2.182317 2.809372 3.619586 9.485108 12.717169 11.625974 10.959604 12.161754 7.713092 7.964242 6.819216 7.047382 5.446884 5.150365 4.793811 4.459207 2.584110 3.113888 10.441858 12.080172 10.894689 12.134618 13.262544 11.828787 3.098433 2.549104 0.000000 9.567806 10.211675 9.198712 11.909572 10.965243 11.590939 7.831316 6.699840 5.297903 4.257557 2.822607 11.448726 12.032750 2.180849 1.109965 2.186191 2.762981 4.010453 9.355151 12.930225 11.993792 11.058623 12.234705 7.956062 7.805274 7.050191 6.824125 5.186116 5.481861 4.440845 4.787829 3.160963 2.589857 10.895118 12.500792 11.475490 11.859529 13.130596 11.638041 2.526396 3.096190 1.775806 0.000000 10.493053 11.555048 10.339614 12.925379 11.757369 12.802001 9.170452 7.788306 6.663259 5.243076 4.227907 12.039803 13.133092 2.772588 2.173564 1.111336 2.155016 3.247355 10.345579 13.861084 13.099507 11.725382 13.589054 9.418474 9.325795 7.888771 7.730334 6.816748 7.002578 5.139222 5.391079 4.762299 4.443034 11.293140 13.017572 12.174487 13.086232 14.192670 12.556607 2.548181 3.070386 3.088244 2.542351 0.000000 10.319876 11.584038 10.369750 12.780713 11.598365 12.822041 9.197467 7.838121 6.698649 5.304570 4.264577 11.696213 13.335748 2.835041 2.189634 1.107573 2.158255 2.680851 10.529626 13.730646 12.826161 11.705722 13.581293 9.266504 9.510934 7.751585 7.994722 7.063339 6.793965 5.514218 5.172731 4.436956 4.801530 10.932813 12.688831 11.697799 13.396748 14.380433 12.801906 3.181663 2.596794 2.525135 3.101508 1.780578 0.000000 12.077879 12.828197 11.786724 14.460731 13.454514 14.197415 10.438390 9.259706 7.886928 6.739791 5.341914 13.829140 14.628441 4.299586 2.870724 2.224455 1.102528 2.121656 11.921440 15.470988 14.527261 13.533702 14.851953 10.533867 10.433196 9.515750 9.349606 7.814073 8.015239 6.851669 7.085955 5.540695 5.217807 13.194297 14.867921 13.839338 14.462200 15.722447 14.193606 4.471395 4.831505 3.206717 2.627974 2.586934 3.121563 0.000000 13.639609 14.595659 13.537283 16.056192 15.009330 15.950515 12.199220 11.011618 9.646401 8.472587 7.084768 15.188850 16.515618 5.960041 4.542600 3.550253 2.146872 1.096066 13.771950 17.068585 16.015562 15.183123 16.591752 12.153304 12.324109 11.097129 11.229830 9.739741 9.590337 8.741200 8.580447 7.024235 7.199519 14.505908 16.224002 15.090819 16.441195 17.596852 16.087974 6.327219 6.114277 4.440925 4.721421 4.167772 3.773758 2.466194 0.000000 12.556549 13.765397 12.625254 14.999281 13.868550 15.049307 11.379735 10.113651 8.865779 7.595198 6.371432 13.903752 15.653666 5.118439 3.980670 2.827085 2.145391 1.097519 12.871727 15.976360 14.947562 14.056948 15.742610 11.320287 11.659012 10.033788 10.364062 9.160372 8.790678 7.909199 7.484801 6.288172 6.763525 13.160167 14.908784 13.799066 15.694217 16.706460 15.177283 5.555175 4.956741 3.853590 4.582515 3.560792 2.495208 3.111216 1.867879 0.000000 1.2932750 0.0765970 0.0739426 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= 222 222 223 223 224 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 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 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 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= 14196 NPrTT= 69846 LenC2= 10601 LenP2D= 32742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.19D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 221 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.576068504568 -776.734237512913 -0.158169008344 -777.040578037657 -0.306340524744 -777.044373631273 -0.003795593616 -777.049888988463 -0.005515357190 -777.049969314572 -0.000080326109 -777.049976331600 -0.000007017028 -777.050108473849 -0.000132142249 -777.050108748688 -0.000000274839 -777.050108779591 -0.000000030903 -777.050108956491 -0.000000176899 -777.050108965922 -0.000000009431 -777.050108966092 -0.000000000170 -777.050108966102 -0.000000000010 -777.050108966129 -0.000000000027 -777.050108966 15 7.736470997909e+02 -4.359049105540e+03 1.532977047702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.19986618e-01 -4.17575524e-01 4.19097167e-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 8 8 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 0.008581945 0.019009090 0.005341882 0.016446926 -0.006998310 -0.018787627 0.000411316 0.009841445 -0.015203347 -0.008450683 0.003579869 -0.006576427 -0.005196843 0.003309381 0.001916222 -0.011889237 -0.009205631 -0.008085397 0.004672603 -0.000734955 0.000714136 0.001164136 0.002739009 -0.003633587 -0.000761124 -0.003975614 0.005538771 0.000328072 0.003932564 -0.005467470 -0.000022085 -0.003585865 0.005277308 -0.002171879 0.003368493 0.004668403 -0.000971933 -0.008115421 0.001236457 0.000481724 0.003592584 -0.005131365 -0.000679234 -0.002095723 0.003607902 -0.000859088 -0.002597043 0.002030002 -0.014502952 -0.007963953 -0.001765914 0.021515389 0.009602379 0.004836647 0.004826881 -0.002569167 0.005579867 -0.001739995 -0.002242389 0.002390473 0.002294256 0.000640612 0.002581335 -0.004677798 -0.000120761 0.001333422 -0.005078227 -0.000022141 0.009079891 -0.000740106 -0.004364625 0.003899683 -0.000808789 -0.002309109 0.005371867 0.000525592 0.001216017 0.000697429 0.000561562 -0.001051351 -0.000896342 -0.000087599 -0.001645096 -0.001063790 -0.000234184 0.001457541 0.001234151 0.000017661 -0.001641988 -0.001150217 -0.000116580 0.001609881 0.001184050 -0.000086709 0.001469744 0.001179813 0.000045895 -0.001656418 -0.001160083 0.002073923 0.000157919 0.004215459 -0.007418709 -0.000975381 0.002239798 0.000441050 -0.001375637 -0.004924501 0.002460865 -0.002588104 -0.002490291 -0.006662470 -0.002045637 -0.000371161 0.000448633 0.002934756 0.006221395 0.000184548 -0.001792145 -0.001111803 -0.000001808 0.001586325 0.001109108 -0.000025283 0.000632695 0.001074325 0.000049379 -0.001604953 -0.001252846 -0.002752188 -0.000866331 -0.001954427 0.001554884 0.001008036 -0.001091952 0.003004813 0.000371014 -0.006189945 0.009059738 0.003355060 -0.009083867 -0.005216285 -0.001270664 0.012832564 0.021515389 0.005350224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.066046382036 -777.066111362395 -0.000064980359 -777.066111370712 -0.000000008317 -777.066111440315 -0.000000069602 -777.066111472219 -0.000000031904 -777.066111473843 -0.000000001624 -777.066111473860 -0.000000000017 -777.066111473889 -0.000000000028 -777.066111474 8 7.728823502376e+02 -4.338867289169e+03 1.523357294560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 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 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 -18.756056 -18.755030 -9.981621 -9.951680 -9.951156 -9.898967 -9.897761 -9.890856 -9.890078 -9.886359 -9.885667 -9.884525 -9.883750 -9.882858 -9.881958 -9.880988 -9.880673 -9.880415 -0.957523 -0.895772 -0.739600 -0.728626 -0.713763 -0.692228 -0.675662 -0.664102 -0.630573 -0.623371 -0.593083 -0.559836 -0.546029 -0.521370 -0.508230 -0.506542 -0.494522 -0.487765 -0.445043 -0.428768 -0.425503 -0.423706 -0.410210 -0.398359 -0.393191 -0.384406 -0.380452 -0.370744 -0.369218 -0.360605 -0.353339 -0.344306 -0.342326 -0.335939 -0.331404 -0.329124 -0.314162 -0.308705 -0.306385 -0.302183 -0.297413 -0.291376 -0.283686 -0.281326 -0.274395 -0.273527 -0.268924 -0.265814 -0.258149 -0.254529 -0.215867 -0.208355 -0.204847 -0.016070 0.064789 0.067569 0.084636 0.088837 0.092836 0.094813 0.097160 0.104369 0.110587 0.115889 0.120060 0.124362 0.126914 0.133988 0.139204 0.140989 0.145313 0.146621 0.151373 0.155287 0.159768 0.162753 0.168094 0.173342 0.174221 0.180317 0.181124 0.183908 0.185728 0.192511 0.195693 0.196020 0.199518 0.201121 0.203980 0.214990 0.217091 0.218514 0.224410 0.231880 0.233975 0.238733 0.243459 0.247667 0.250988 0.266319 0.269413 0.272559 0.277830 0.282360 0.297979 0.300774 0.306096 0.311438 0.313522 0.314998 0.319469 0.323440 0.325232 0.336967 0.339454 0.340977 0.346242 0.356108 0.364496 0.369249 0.379721 0.381470 0.386551 0.389264 0.403572 0.408136 0.410748 0.424253 0.435746 0.441689 0.455598 0.461481 0.471904 0.479547 0.482841 0.493931 0.502965 0.510180 0.519210 0.524364 0.535783 0.550843 0.554919 0.570677 0.574031 0.594638 0.610633 0.616323 0.654858 0.721988 0.774736 0.817890 0.835271 0.843931 0.850818 0.869100 0.876703 0.886365 0.911070 0.925783 0.949238 0.952727 0.955531 0.960446 0.978135 0.983058 0.984596 0.990879 1.011616 1.018231 1.022672 1.029778 1.045377 1.053203 1.062177 1.073741 1.092472 1.095744 1.110547 1.125934 1.130863 1.135491 1.149860 1.159280 1.170295 1.172451 1.181679 1.187021 1.193719 1.208081 1.219099 1.239657 1.248667 1.275910 1.286742 1.315302 1.346363 1.363414 1.387315 1.453555 1.490660 1.559078 1.768683 1.809995 22.419588 22.450938 22.513175 22.543505 22.549098 22.578926 22.611438 22.626028 22.637946 22.646669 22.661562 22.672926 22.687210 22.696333 22.698201 22.700227 41.561780 41.572699 29.116904 29.116984 15.960629 15.960441 15.960134 15.957195 15.956357 15.957577 15.956464 15.958311 15.955885 15.957049 15.958132 15.955876 15.958134 15.958220 15.958165 15.957812 2.306595 2.655295 1.438291 1.351147 1.394400 1.446559 1.529948 1.490057 1.523437 1.392074 1.554264 1.505855 1.565186 1.468785 1.159640 1.248399 1.380450 1.241800 1.331563 1.295181 1.183048 0.867174 0.940605 1.262346 1.031554 1.198525 1.132743 1.163223 1.073727 1.120682 1.116156 1.242793 1.128723 1.193725 1.185005 1.231629 1.255791 1.316822 1.373253 1.194523 1.303446 1.236159 1.255362 1.177959 1.448494 1.173234 1.158114 1.223511 2.053113 1.661825 1.142360 2.177794 2.378561 1.312675 1.739301 1.991399 1.187543 1.020516 1.262712 1.097498 1.270601 1.087210 1.295397 1.086582 1.068388 1.075597 1.172781 1.131367 1.151198 1.095929 1.209430 1.284306 1.447886 1.573980 1.316065 1.138524 1.155368 1.112072 1.215501 1.212938 1.105493 1.271286 1.403042 1.222482 1.358971 1.253448 1.108937 1.115084 1.220479 1.313590 1.324797 1.476362 1.495632 1.404066 1.414584 1.529093 1.499402 1.317537 1.661527 1.786706 1.441367 1.363940 1.443509 1.352907 1.412485 1.414217 1.369731 1.172937 1.263619 1.279540 1.516848 1.443955 1.781119 1.486050 1.565227 2.026549 1.359345 1.826965 1.952774 1.647679 1.629542 1.629002 1.869683 1.851304 1.890654 1.993609 1.935795 2.342933 2.244486 1.757380 2.178356 1.949136 1.776354 2.077519 2.169667 1.872352 2.511882 2.047019 2.203435 1.940883 2.377471 2.013418 1.225864 1.758899 2.024638 2.201835 2.186724 1.957090 1.816974 2.214730 2.171330 2.391385 2.973525 2.838272 2.982185 2.911684 2.918452 2.961075 2.921101 2.942229 3.033556 3.018152 2.802336 2.950934 3.075125 2.976069 2.874608 2.746922 2.940045 3.042657 2.795645 2.971664 2.890115 2.635309 2.710397 2.616999 2.681117 2.603852 2.651592 2.687312 2.634873 2.627855 2.642852 2.622362 2.598061 2.636344 2.571645 2.678018 2.648226 2.749950 2.749805 2.790084 2.701222 2.789230 2.850506 2.867658 2.936093 2.840431 2.806543 2.813465 2.981885 2.873439 5.338517 5.138517 57.400614 57.407736 57.416543 57.410822 57.412947 57.413875 57.410119 57.391104 57.392187 57.396251 57.381416 57.389741 57.376703 57.389130 57.370904 57.382255 105.842210 105.848049 7.728823502376D+02 PT9383.700S Sat Jan 6 06:59:20 2018 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13243 0.85929 0.94651 0.92798 1.07821 1.13457 1.18964 0.31955 0.33177 0.34510 1.13242 0.85930 0.94699 0.91635 0.95009 1.34343 1.11125 0.17164 0.47995 0.33915 1.17459 0.81395 0.76178 0.52271 0.85427 0.82249 0.79516 0.02301 0.12072 0.09718 1.17428 0.81421 0.72644 0.60869 0.89158 0.89936 0.88173 0.16301 0.13664 0.10192 1.17447 0.81406 0.74461 0.52641 0.73521 0.93144 0.86581 0.03006 0.10585 0.05049 1.17449 0.81403 0.74478 0.55020 0.72265 0.88590 0.91718 0.05538 0.04020 0.15697 1.17426 0.81413 0.72506 0.63049 0.85119 0.93656 0.88938 0.05415 0.22403 0.14787 1.17429 0.81424 0.72271 0.61949 0.85450 0.92204 0.88121 0.05721 0.19473 0.14055 1.17431 0.81422 0.72365 0.61909 0.85975 0.91426 0.87793 0.04682 0.20870 0.13818 1.17431 0.81421 0.72337 0.61969 0.85965 0.91364 0.87784 0.05198 0.20918 0.14283 1.17431 0.81421 0.72360 0.61915 0.85998 0.91412 0.87722 0.05225 0.20874 0.14067 1.17423 0.81428 0.72600 0.69858 0.92478 0.88331 0.91017 0.21486 0.16687 0.21098 1.17424 0.81435 0.72628 0.68125 0.91510 0.87883 0.92020 0.22511 0.15310 0.22600 1.17431 0.81422 0.72385 0.61808 0.85946 0.91370 0.87831 0.04879 0.19932 0.14308 1.17432 0.81423 0.72534 0.61627 0.85238 0.91871 0.87618 0.04834 0.22333 0.13282 1.17429 0.81421 0.72627 0.64922 0.86142 0.92467 0.88192 0.07125 0.21312 0.14030 1.17452 0.81412 0.76255 0.44639 0.87280 0.88518 0.80116 0.03061 0.08868 0.15889 1.17446 0.81429 0.75415 0.58461 0.90000 0.88454 0.82392 0.20623 0.17827 0.27817 0.51730 0.30722 0.51036 0.29804 0.51085 0.26258 0.51715 0.29132 0.51974 0.25246 0.50973 0.26578 0.51094 0.27697 0.51191 0.25964 0.51397 0.30518 0.51403 0.29498 0.51376 0.28914 0.51398 0.29323 0.51371 0.29062 0.51373 0.29065 0.51384 0.29329 0.50890 0.25837 0.50903 0.28716 0.50828 0.26472 0.50833 0.25028 0.50870 0.27310 0.51232 0.27267 0.51365 0.29617 0.51388 0.29058 0.51354 0.27423 0.51392 0.29145 0.51002 0.29237 0.51305 0.28181 0.51566 0.27274 0.51331 0.27357 0.51303 0.26988 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 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 -0.265047 -0.250579 0.014142 -0.397853 0.021591 -0.061777 -0.447121 -0.380977 -0.376896 -0.386701 -0.384249 -0.724058 -0.714457 -0.373108 -0.381902 -0.456668 -0.034885 -0.598634 0.175480 0.191599 0.226570 0.191523 0.227792 0.224482 0.212093 0.228444 0.180849 0.190990 0.197104 0.192789 0.195663 0.195618 0.192876 0.232735 0.203808 0.226998 0.241390 0.218207 0.215015 0.190181 0.195545 0.212225 0.194637 0.197610 0.205140 0.211606 0.213118 0.217093 0.00000 -9.44226492e-01 -4.37260613e-01 5.57697065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4000 -1.1114 1.4175 3.0008 -102.3384 -111.5863 -116.9264 0.8074 -7.9123 0.5888 7.9453 -1.3026 -6.6427 0.8074 -7.9123 0.5888 -260.5647 8.8483 11.2748 -3.9310 -18.6703 2.4778 -7.7206 5.7424 3.4699 10.6380 -17593.6255 -762.3921 -724.9481 -537.4743 -584.0633 -547.2263 -169.1790 -256.9023 -179.2667 -3041.6581 -3186.6097 -237.7453 23.1425 -43.6569 -198.9899 0 -777.0661115 5.168E-9 4.152E-6 5.9071063,-0.9684377,-4.9386685,0.6002859,-5.8825667,0.4377946 C01 [X(C16H30O2)] -0.9442265 -0.4372606 0.5576971 @ 0.000004199 0.000005800 0.000008092 0.000006319 0.000004248 -0.000000842 0.000002842 -0.000004648 -0.000004648 -0.000004340 -0.000004336 -0.000004081 0.000001466 0.000006406 0.000009757 -0.000004018 0.000004413 0.000014986 -0.000001356 0.000008037 0.000007540 -0.000006885 -0.000001381 -0.000004253 0.000001817 0.000001386 -0.000002404 -0.000001814 -0.000000379 -0.000001176 -0.000000452 -0.000000298 -0.000006758 0.000002533 -0.000004392 0.000006868 -0.000001681 0.000006686 -0.000007939 0.000001090 -0.000002971 0.000001627 -0.000001166 -0.000001336 -0.000005274 0.000002124 -0.000005283 -0.000003439 -0.000002911 -0.000006752 -0.000007142 0.000005568 0.000000677 -0.000001115 0.000000260 -0.000000380 -0.000001324 -0.000000469 0.000002045 0.000005399 0.000001276 0.000003310 0.000007892 0.000001852 -0.000002022 0.000003352 0.000000981 0.000008651 0.000001665 -0.000001831 0.000006331 0.000001637 -0.000003444 0.000005056 -0.000005299 0.000000182 -0.000000932 0.000002844 0.000000786 -0.000000002 -0.000002324 -0.000002107 0.000003071 -0.000002686 -0.000001029 0.000004583 0.000001406 0.000000521 -0.000002282 -0.000003879 0.000000928 -0.000002810 0.000000622 -0.000000431 0.000002567 -0.000000103 -0.000001343 0.000001744 -0.000002336 0.000002357 -0.000005880 0.000006922 0.000002419 -0.000005572 0.000008672 0.000000401 -0.000001052 0.000010346 -0.000002231 0.000005808 -0.000003566 -0.000001008 0.000001759 0.000000819 -0.000001967 0.000001064 -0.000004065 0.000001230 -0.000004163 -0.000005208 0.000000224 -0.000004291 -0.000001613 -0.000000329 0.000000983 0.000000959 -0.000001213 0.000000076 -0.000006001 0.000001270 -0.000005706 -0.000005870 0.000000665 -0.000006069 -0.000000092 0.000000092 -0.000000110 -0.000006388 -0.000000694 -0.000005376 -0.000002374 -0.000000683 -0.000006279 0.000000796 224.1699999999999 AuxInfo=1/0/N:18,12,13,17,16,15,14,11,10,9,8,7,4,5,6,3,1,2/E:(2,3)(14,15)(17,18)/CRV:1.3,4.3/rA:48OOCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2s4;s3;s7;s8;s9;s10;s5;s6;s11;s14;s15;s16;s17;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000228920 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,12,13,17,16,15,14,11,10,9,8,7,4,5,6,3,1,2/E:(2,3)(14,15)(17,18)/CRV:1.3,4.3/rA:48OOCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2s4;s3;s7;s8;s9;s10;s5;s6;s11;s14;s15;s16;s17;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7290.inp" -scrdir="/scratch/" chk=000228920-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 000228920 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 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 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 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 (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| 0.000222 0.000053 0.081894 0.024942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.003077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.5615440276 240 552 240 71 71 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 0 224.1699999999999 AuxInfo=1/0/N:18,12,13,17,16,15,14,11,10,9,8,7,4,5,6,3,1,2/E:(2,3)(14,15)(17,18)/CRV:1.3,4.3/rA:48OOCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2s4;s3;s7;s8;s9;s10;s5;s6;s11;s14;s15;s16;s17;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422196 0.000000 1.465706 1.463654 0.000000 2.464916 2.485482 2.868251 0.000000 1.486676 2.895069 2.431344 1.544925 0.000000 2.910071 1.491194 2.466879 1.550639 2.564771 0.000000 2.424059 2.408997 1.524310 4.249222 3.763868 3.776630 0.000000 2.982339 3.811475 2.561204 5.252695 4.352860 5.022781 1.543949 0.000000 4.374452 4.975401 3.933897 6.630180 5.811071 6.325938 2.567667 1.544729 0.000000 5.367795 6.339392 5.139914 7.759196 6.727310 7.598547 3.953504 2.579458 1.545085 0.000000 6.760409 7.556359 6.481394 9.123125 8.168602 8.900063 5.148999 3.962912 2.581487 1.545374 0.000000 2.415920 4.284756 3.742147 2.569832 1.528377 3.937251 4.835578 5.158811 6.517135 7.235839 8.650902 0.000000 3.795364 2.512185 3.142811 2.599213 3.264463 1.542808 4.486666 5.545953 6.913176 8.079653 9.435125 4.685431 0.000000 7.870722 8.899394 7.721046 10.297646 9.207343 10.178000 6.497237 5.161375 3.964474 2.582136 1.545291 9.549010 10.642944 0.000000 9.248017 10.136350 9.047035 11.651160 10.627084 11.476179 7.729172 6.506971 5.161841 3.963973 2.580403 10.972702 11.983736 1.545052 0.000000 10.408452 11.469036 10.301529 12.850087 11.727061 12.757500 9.062523 7.742441 6.510396 5.163397 3.966381 11.965764 13.213769 2.581300 1.552780 0.000000 11.751305 12.690999 11.591438 14.173914 13.106573 14.027196 10.283759 9.042691 7.716285 6.477982 5.134823 13.367284 14.511034 3.930663 2.554762 1.513997 0.000000 12.666270 13.708457 12.607595 15.098739 14.015028 15.035858 11.306655 10.072928 8.753439 7.521734 6.192415 14.167767 15.593133 4.988781 3.655817 2.554565 1.357189 0.000000 2.101071 2.114901 1.117287 3.232446 2.650424 2.732612 2.203426 2.821042 4.275320 5.306687 6.720698 4.028698 2.818197 7.860014 9.241536 10.427185 11.755080 12.827547 0.000000 3.430265 3.442562 3.860558 1.107562 2.188539 2.189627 5.301812 6.246658 7.668715 8.744758 10.144854 2.868316 2.761335 11.275784 12.659873 13.822026 15.171502 16.096375 4.023899 0.000000 2.727301 2.789375 3.293899 1.105951 2.159646 2.175672 4.430807 5.501868 6.743246 7.921421 9.197482 2.743502 3.519142 10.409866 11.701230 12.930928 14.212959 15.076494 3.941187 1.792682 0.000000 2.116175 3.274215 2.666086 2.192272 1.114685 2.845779 4.064095 4.481901 6.015223 6.821482 8.324013 2.176582 2.980570 9.288018 10.755869 11.800399 13.213408 14.175615 2.394258 2.523728 3.089281 0.000000 3.800405 2.040772 3.338262 2.180946 3.493144 1.104494 4.438035 5.822644 7.001282 8.364322 9.579359 4.713471 2.164194 10.925009 12.157125 13.493225 14.711569 15.708476 3.730369 2.617808 2.399759 3.891678 0.000000 2.626878 2.635039 2.135903 4.339267 4.009612 4.011485 1.106258 2.189177 2.804721 4.244694 5.267897 4.898161 5.023614 6.670599 7.803892 9.180883 10.342601 11.284303 3.091329 5.442656 4.237837 4.570548 4.488438 0.000000 3.370154 2.569127 2.139369 4.819202 4.559208 4.000713 1.106684 2.193672 2.836183 4.279852 5.314190 5.776600 4.522391 6.726531 7.860178 9.249339 10.395393 11.483044 2.555158 5.830814 5.056253 4.745537 4.530201 1.781729 0.000000 2.605857 4.125770 2.771439 5.053294 3.941329 5.157790 2.170831 1.106650 2.184246 2.811588 4.254140 4.455511 5.782142 5.275703 6.686272 7.812607 9.173332 10.113037 3.096767 6.009558 5.245304 4.150456 6.013536 2.540796 3.096203 0.000000 3.396664 4.120127 2.817945 5.519124 4.551091 5.195358 2.184851 1.110708 2.179402 2.816531 4.257658 5.452546 5.405643 5.296114 6.698242 7.842445 9.179707 10.281624 2.620841 6.415187 5.966317 4.402457 6.084882 3.104751 2.537549 1.777724 0.000000 4.984042 5.083701 4.235823 7.042700 6.385241 6.497365 2.804417 2.183082 1.110524 2.181330 2.811973 7.269050 6.975974 4.262021 5.285229 6.704753 7.799571 8.916570 4.496459 8.080287 7.199325 6.528201 7.094585 3.133677 2.619344 3.099751 2.532051 0.000000 4.480379 5.080083 4.199711 6.680024 5.964977 6.461160 2.784138 2.177800 1.110094 2.178607 2.808067 6.555536 7.266849 4.242073 5.273661 6.675570 7.796466 8.726333 4.786511 7.759150 6.609110 6.361301 7.025608 2.562986 3.151961 2.540714 3.093884 1.775947 0.000000 5.611740 6.539900 5.280171 7.948186 6.860330 7.723248 4.253389 2.811540 2.181469 1.110335 2.180576 7.447621 7.994261 2.822258 4.256536 5.295508 6.654059 7.784458 5.210719 8.871892 8.256644 6.772631 8.559686 4.789063 4.477924 3.134138 2.591893 2.539099 3.095640 0.000000 5.165034 6.531144 5.246059 7.623448 6.466726 7.687076 4.234628 2.803629 2.178268 1.110185 2.180121 6.749576 8.244062 2.800001 4.248395 5.265879 6.656868 7.572292 5.458534 8.575411 7.741884 6.608200 8.496419 4.430811 4.803419 2.579665 3.140588 3.095404 2.531767 1.775870 0.000000 6.822967 7.610976 6.634591 9.150319 8.273234 8.983543 5.246399 4.240997 2.797937 2.179599 1.110086 8.678623 9.683924 2.179365 2.813552 4.251436 5.270631 6.172269 7.046146 10.204957 9.090573 8.572133 9.582293 5.129136 5.471171 4.444921 4.782571 3.115961 2.566283 3.095469 2.544007 0.000000 7.180822 7.642314 6.680245 9.439645 8.596156 9.035675 5.284563 4.260962 2.821864 2.180498 1.110320 9.239718 9.490857 2.180908 2.803939 4.259890 5.243687 6.408125 6.870928 10.470967 9.551743 8.708582 9.662802 5.467702 5.215546 4.796384 4.451045 2.596289 3.149881 2.527689 3.095818 1.775604 0.000000 2.651113 4.868769 4.016666 3.521537 2.174684 4.732262 4.924006 4.906080 6.219563 6.720022 8.147824 1.103561 5.349351 8.906452 10.358272 11.253945 12.685691 13.462939 4.189737 3.868757 3.755563 2.504215 5.606595 5.068897 5.928150 4.057927 5.135084 7.063487 6.327154 6.885633 6.125624 8.232052 8.815583 0.000000 3.395317 4.965170 4.589730 2.843336 2.179463 4.306623 5.813025 6.178918 7.577569 8.276100 9.713588 1.105277 4.873585 10.577307 12.019965 12.977491 14.396311 15.192773 4.742385 2.698076 3.102116 2.538515 5.009707 5.915957 6.692530 5.502845 6.380162 8.301438 7.649249 8.427103 7.782145 9.768579 10.296706 1.794662 0.000000 2.662956 4.434117 4.040277 2.818704 2.172433 4.211609 4.944002 5.361380 6.574505 7.355753 8.671496 1.104311 5.242520 9.616247 10.969105 11.999586 13.353024 14.090830 4.584507 3.238192 2.536203 3.095260 4.807772 4.755691 5.920248 4.629419 5.857097 7.359179 6.425171 7.724017 6.836222 8.557597 9.292141 1.788421 1.795127 0.000000 4.422633 2.684143 3.441245 3.538707 4.177753 2.179427 4.532236 5.650858 6.888868 8.107649 9.379888 5.659427 1.103724 10.634228 11.912272 13.184196 14.427783 15.556707 3.073160 3.807349 4.337623 3.894325 2.519167 5.126526 4.296257 6.085413 5.452270 6.774725 7.287870 7.982779 8.417222 9.660978 9.306084 6.268306 5.932921 6.169378 0.000000 4.614177 3.453673 4.163337 2.910427 3.796619 2.182853 5.550385 6.606677 7.995735 9.146968 10.519480 5.038392 1.106034 11.711303 13.066867 14.281901 15.592561 16.665998 3.859266 2.644388 3.803662 3.497535 2.468585 6.020312 5.610195 6.771087 6.463570 8.079084 8.322735 9.054196 9.267009 10.757185 10.592599 5.796163 4.990483 5.605432 1.790043 0.000000 3.549664 2.908786 3.001353 2.851992 2.979451 2.219816 4.384637 5.171077 6.617802 7.628611 9.052879 4.368957 1.104474 10.155384 11.553646 12.704276 14.047907 15.137866 2.351216 3.008302 3.902532 2.352727 3.107620 5.084138 4.525413 5.338550 4.868887 6.751272 7.094752 7.435763 7.744425 9.395955 9.157770 4.849189 4.562308 5.109767 1.789446 1.784489 0.000000 8.037396 9.051031 7.819382 10.441706 9.302011 10.277300 6.690831 5.283503 4.258836 2.807362 2.181697 9.702532 10.584968 1.110493 2.180049 2.816660 4.204608 5.363987 7.799628 11.374739 10.667947 9.249090 11.083080 7.036016 6.866334 5.449952 5.182721 4.469483 4.783284 2.591179 3.109474 3.096257 2.543415 9.020768 10.687429 9.893063 10.549404 11.645093 10.015792 0.000000 7.730281 9.030877 7.789106 10.190959 9.016950 10.239575 6.666547 5.276303 4.247096 2.815541 2.179482 9.183836 10.767888 1.110218 2.180284 2.797208 4.226947 5.068695 7.964978 11.141426 10.265675 9.134807 11.019304 6.779848 7.065993 5.155317 5.481251 4.790614 4.421486 3.160035 2.576038 2.528911 3.095766 8.467380 10.194359 9.218842 10.871667 11.804953 10.245440 1.775950 0.000000 9.303414 10.179033 9.161868 11.680702 10.718656 11.544871 7.796158 6.684551 5.274153 4.256452 2.807069 11.009713 12.183444 2.184855 1.108383 2.182317 2.809371 3.619585 9.485108 12.717169 11.625975 10.959604 12.161754 7.713092 7.964242 6.819216 7.047382 5.446883 5.150365 4.793811 4.459207 2.584110 3.113888 10.441859 12.080173 10.894689 12.134618 13.262545 11.828788 3.098432 2.549104 0.000000 9.567806 10.211674 9.198712 11.909573 10.965243 11.590939 7.831316 6.699840 5.297903 4.257557 2.822607 11.448726 12.032750 2.180849 1.109965 2.186192 2.762981 4.010452 9.355151 12.930225 11.993793 11.058624 12.234705 7.956062 7.805274 7.050191 6.824125 5.186116 5.481862 4.440846 4.787830 3.160963 2.589857 10.895118 12.500793 11.475490 11.859528 13.130596 11.638041 2.526396 3.096190 1.775805 0.000000 10.493053 11.555047 10.339614 12.925379 11.757369 12.802001 9.170452 7.788306 6.663259 5.243075 4.227906 12.039803 13.133092 2.772587 2.173564 1.111335 2.155016 3.247354 10.345579 13.861084 13.099507 11.725382 13.589055 9.418474 9.325795 7.888771 7.730334 6.816748 7.002579 5.139222 5.391079 4.762299 4.443034 11.293141 13.017572 12.174487 13.086232 14.192670 12.556608 2.548180 3.070385 3.088243 2.542351 0.000000 10.319876 11.584038 10.369750 12.780714 11.598365 12.822042 9.197468 7.838121 6.698650 5.304571 4.264577 11.696213 13.335749 2.835041 2.189633 1.107573 2.158254 2.680850 10.529627 13.730646 12.826161 11.705723 13.581293 9.266504 9.510935 7.751585 7.994722 7.063339 6.793965 5.514219 5.172731 4.436955 4.801531 10.932814 12.688832 11.697800 13.396749 14.380434 12.801907 3.181663 2.596795 2.525134 3.101508 1.780579 0.000000 12.077879 12.828196 11.786724 14.460731 13.454514 14.197414 10.438390 9.259706 7.886928 6.739791 5.341913 13.829139 14.628441 4.299586 2.870724 2.224454 1.102529 2.121656 11.921439 15.470988 14.527261 13.533702 14.851952 10.533867 10.433196 9.515750 9.349605 7.814072 8.015239 6.851669 7.085955 5.540695 5.217806 13.194297 14.867922 13.839338 14.462199 15.722447 14.193606 4.471394 4.831504 3.206717 2.627974 2.586933 3.121562 0.000000 13.639609 14.595659 13.537283 16.056193 15.009330 15.950515 12.199220 11.011618 9.646402 8.472588 7.084768 15.188850 16.515618 5.960042 4.542601 3.550253 2.146872 1.096067 13.771950 17.068586 16.015563 15.183124 16.591753 12.153304 12.324110 11.097129 11.229830 9.739742 9.590338 8.741201 8.580448 7.024235 7.199520 14.505909 16.224003 15.090819 16.441195 17.596853 16.087975 6.327220 6.114277 4.440925 4.721421 4.167772 3.773758 2.466195 0.000000 12.556549 13.765396 12.625254 14.999281 13.868550 15.049307 11.379736 10.113651 8.865780 7.595198 6.371431 13.903751 15.653666 5.118439 3.980669 2.827085 2.145391 1.097519 12.871727 15.976360 14.947562 14.056948 15.742611 11.320287 11.659013 10.033788 10.364062 9.160372 8.790678 7.909199 7.484801 6.288172 6.763525 13.160167 14.908785 13.799066 15.694217 16.706460 15.177283 5.555175 4.956741 3.853590 4.582516 3.560792 2.495208 3.111216 1.867880 0.000000 C16H30O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,12,13,17,16,15,14,11,10,9,8,7,4,5,6,3,1,2/E:(2,3)(14,15)(17,18)/CRV:1.3,4.3/rA:48OOCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2s4;s3;s7;s8;s9;s10;s5;s6;s11;s14;s15;s16;s17;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2932752 0.0765970 0.0739426 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= 14196 NPrTT= 69846 LenC2= 10601 LenP2D= 32742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.19D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 223 224 224 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.618803961163 -776.767016116047 -0.148212154883 -777.054274001020 -0.287257884973 -777.059217840282 -0.004943839262 -777.065717236069 -0.006499395787 -777.065835932103 -0.000118696034 -777.065845894804 -0.000009962700 -777.065849161295 -0.000003266491 -777.065994813435 -0.000145652140 -777.065994866203 -0.000000052768 -777.065994961285 -0.000000095082 -777.065995033841 -0.000000072556 -777.065995037595 -0.000000003754 -777.065995037674 -0.000000000079 -777.065995037683 -0.000000000009 -777.065995038 15 7.728829562640e+02 -4.338868034270e+03 1.523357538941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210309. 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= 28920 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= 1.20D-14 1.00D-09 XBig12= 1.84D+02 6.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.11D+01 1.95D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.02D-02 3.26D-02. 144 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.83D-06 3.32D-04. 55 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.61D-10 1.35D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D-14 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 634 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.223 6.025 164.665 -10.276 -2.325 142.342 297.109 12.960 272.032 -21.063 -8.272 248.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2953.600S Sat Jan 6 07:11:53 2018 -18.75603 -18.75503 -9.98161 -9.95167 -9.95113 -9.89897 -9.89774 -9.89086 -9.89008 -9.88636 -9.88565 -9.88453 -9.88375 -9.88285 -9.88196 -9.88099 -9.88067 -9.88041 -0.95751 -0.89577 -0.73959 -0.72863 -0.71376 -0.69223 -0.67566 -0.66410 -0.63057 -0.62337 -0.59308 -0.55983 -0.54603 -0.52137 -0.50823 -0.50654 -0.49452 -0.48777 -0.44504 -0.42876 -0.42548 -0.42371 -0.41021 -0.39835 -0.39319 -0.38441 -0.38045 -0.37074 -0.36922 -0.36060 -0.35334 -0.34431 -0.34233 -0.33594 -0.33140 -0.32912 -0.31416 -0.30870 -0.30639 -0.30218 -0.29741 -0.29138 -0.28368 -0.28133 -0.27439 -0.27353 -0.26892 -0.26581 -0.25815 -0.25453 -0.21587 -0.20836 -0.20484 -0.01607 0.06480 0.06758 0.08465 0.08884 0.09285 0.09481 0.09717 0.10437 0.11059 0.11589 0.12006 0.12436 0.12692 0.13400 0.13921 0.14099 0.14531 0.14662 0.15137 0.15528 0.15977 0.16276 0.16809 0.17335 0.17422 0.18032 0.18113 0.18391 0.18573 0.19251 0.19570 0.19602 0.19952 0.20112 0.20398 0.21499 0.21709 0.21852 0.22441 0.23188 0.23398 0.23874 0.24346 0.24767 0.25099 0.26632 0.26942 0.27256 0.27784 0.28238 0.29798 0.30079 0.30609 0.31145 0.31353 0.31502 0.31949 0.32345 0.32526 0.33696 0.33947 0.34099 0.34623 0.35613 0.36450 0.36924 0.37973 0.38148 0.38655 0.38928 0.40357 0.40814 0.41074 0.42424 0.43575 0.44168 0.45559 0.46148 0.47191 0.47957 0.48286 0.49394 0.50298 0.51018 0.51921 0.52439 0.53577 0.55090 0.55492 0.57069 0.57400 0.59463 0.61062 0.61633 0.65486 0.72199 0.77475 0.81790 0.83527 0.84395 0.85082 0.86911 0.87671 0.88637 0.91108 0.92581 0.94925 0.95274 0.95556 0.96046 0.97814 0.98308 0.98460 0.99088 1.01162 1.01824 1.02269 1.02978 1.04539 1.05321 1.06218 1.07374 1.09247 1.09575 1.11055 1.12594 1.13087 1.13549 1.14987 1.15928 1.17030 1.17246 1.18168 1.18703 1.19372 1.20809 1.21909 1.23967 1.24866 1.27591 1.28674 1.31531 1.34637 1.36341 1.38731 1.45355 1.49065 1.55907 1.76867 1.80996 22.41959 22.45095 22.51318 22.54351 22.54911 22.57893 22.61144 22.62603 22.63795 22.64668 22.66158 22.67293 22.68721 22.69633 22.69821 22.70023 41.56179 41.57271 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 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 -0.265144 -0.250565 0.014071 -0.397928 0.022030 -0.061555 -0.446884 -0.381065 -0.376942 -0.386697 -0.384298 -0.724046 -0.714480 -0.373159 -0.381943 -0.456731 -0.034949 -0.598574 0.175343 0.191521 0.226554 0.191374 0.227759 0.224448 0.212077 0.228479 0.180855 0.191007 0.197119 0.192797 0.195671 0.195639 0.192892 0.232712 0.203772 0.226962 0.241380 0.218199 0.214981 0.190208 0.195566 0.212242 0.194669 0.197637 0.205176 0.211621 0.213118 0.217078 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 O O C C C C C C C C C C C C C C C C -0.265144 -0.250565 0.189414 0.020147 0.213404 0.166204 -0.010359 0.028268 0.011184 0.001771 0.004233 -0.060599 -0.039919 0.012615 0.024968 -0.053917 0.176672 -0.168378 0.00000 -9.54245908e-01 1.47828543e-01 6.79590127e-01 2.37222785e+02 6.02508153e+00 1.64664897e+02 -1.02759918e+01 -2.32508145e+00 1.42341999e+02 -24.1677 -10.9195 -2.0182 -0.0007 0.0008 0.0015 8.3743 25.4433 28.9191 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 2.4580 24.5210 27.7950 38.2091 59.3909 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