Gaussian 09 GINC-KIMIK2155 CBGUSER 000155102 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:24,23,19,18,20,15,10,22,14,11,16,7,13,12,6,9,8,21,17,3,5,4,2,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,18.3,19.3,21.1,22.1/rA:46OOOO1O1CCCCCC3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s7;s6;s2s9;s3s10s11;s7;s12s14;s9;s1s4s16;s11;s14;s16;s2s5;s21;s22;s22;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s18;s18;s19;s19;s3;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-980.inp" -scrdir="/scratch/" chk=000155102.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155102 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 22 22 23 23 23 24 24 8 17 12 21 13 39 17 21 7 8 11 25 10 14 26 9 27 12 16 28 13 29 30 13 18 15 31 32 15 19 33 34 17 20 35 36 37 38 40 41 22 23 24 42 43 44 45 46 1.4436 1.3653 1.4324 1.361 1.4167 0.9726 1.217 1.2229 1.5546 1.5417 1.5184 1.0986 1.5396 1.5177 1.101 1.53 1.0993 1.5321 1.4968 1.1006 1.5219 1.0984 1.0964 1.5015 1.34 1.5344 1.099 1.0953 1.5063 1.3446 1.0989 1.0953 1.4798 1.3349 1.0846 1.0846 1.0835 1.0857 1.0836 1.0852 1.4895 1.498 1.3412 1.0951 1.095 1.0954 1.0855 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 13 7 7 7 8 8 11 6 6 6 10 10 14 1 1 1 6 6 9 8 8 8 12 12 16 7 7 7 13 13 29 6 6 13 2 2 2 9 9 15 3 3 3 10 10 11 7 7 15 12 12 12 14 14 33 9 9 17 1 1 4 11 11 35 14 14 37 16 16 40 2 2 5 21 21 23 22 22 22 42 42 43 22 22 45 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 17 21 39 8 11 25 11 25 25 10 14 26 14 26 26 6 9 27 9 27 27 12 16 28 16 28 28 13 29 30 29 30 30 13 18 18 9 15 31 15 31 31 10 11 32 11 32 32 15 19 19 14 33 34 33 34 34 17 20 20 4 16 16 35 36 36 37 38 38 40 41 41 5 22 22 23 24 24 42 43 44 43 44 44 45 46 46 109.7631 115.6991 108.4246 113.2963 102.0621 109.284 114.1052 109.5185 108.236 102.8052 116.76 107.4002 114.959 107.8325 106.6194 111.4336 103.3184 106.6133 112.6212 110.4857 112.0122 115.8447 98.4048 109.9337 117.8482 108.4221 105.639 105.0297 111.7153 111.9092 111.0377 110.3519 106.8684 111.3342 124.4191 123.961 108.9564 106.8002 108.0676 113.585 109.0457 110.2229 109.5492 112.3699 109.5757 103.5374 110.8504 110.8371 117.0379 123.7785 119.1577 112.934 109.7425 112.9922 109.8677 107.7974 103.03 107.2619 131.6806 121.0155 126.1328 106.369 127.4801 121.0572 121.2018 117.7403 122.5146 121.0382 116.4468 121.564 121.6036 116.8322 125.8787 109.5646 124.5566 120.326 117.3128 122.3613 110.5612 110.5354 111.9429 108.7175 107.4776 107.471 120.8277 122.6717 116.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 17 17 17 8 8 21 21 21 12 12 39 39 39 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 8 8 25 25 6 6 6 14 14 14 26 26 26 6 6 10 10 26 26 1 1 1 6 6 6 27 27 27 8 8 8 16 16 16 28 28 28 8 8 12 12 28 28 7 7 7 29 29 29 30 30 30 6 6 6 18 18 18 6 6 13 13 2 2 2 9 9 9 31 31 31 7 7 7 19 19 19 7 7 15 15 9 9 20 20 9 9 17 17 2 2 5 5 21 21 21 24 24 24 21 21 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 22 8 8 8 17 17 12 12 12 21 21 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 6 9 27 4 16 9 15 31 5 22 10 11 32 10 14 26 10 14 26 10 14 26 1 9 27 1 9 27 1 9 27 13 18 13 18 13 18 13 29 30 13 29 30 13 29 30 15 19 15 19 15 19 12 16 28 12 16 28 12 16 28 2 15 31 2 15 31 2 15 31 17 20 17 20 17 20 3 11 32 3 11 32 3 11 32 3 10 32 3 10 32 35 36 35 36 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 37 38 37 38 1 4 1 4 40 41 40 41 23 24 23 24 42 43 44 42 43 44 45 46 45 46 153.8586 32.6894 -85.512 168.8965 -12.5627 -179.2621 57.671 -60.9039 30.0009 -149.9509 -64.6872 49.8164 173.5002 -89.6039 37.2123 156.7969 33.5382 160.3545 -80.0609 147.981 -85.2027 34.3819 158.2805 -86.1449 39.9503 42.0543 157.6288 -76.276 -79.4348 36.1397 162.2349 -16.5915 157.4656 106.001 -79.9418 -131.8037 42.2534 -39.624 80.8418 -159.3679 -167.5825 -47.1168 72.6735 73.6586 -165.8756 -46.0853 40.0517 -141.8223 160.6152 -21.2588 -79.9501 98.1759 -163.9868 -37.385 72.7024 75.6511 -157.7471 -47.6597 -49.6175 76.9844 -172.9282 -175.6607 -56.7517 66.5974 68.2616 -172.8294 -49.4803 -51.5617 67.3473 -169.3036 30.8932 -146.7015 156.0941 -21.5006 -82.6377 99.7676 149.035 28.9755 -89.9204 28.1224 -91.9372 149.167 -90.1894 149.751 30.8552 -125.5276 -7.4104 111.4946 60.3829 178.5001 -62.5949 -176.6609 3.0011 -3.3382 176.3238 -168.2485 68.8009 -45.5607 71.6142 -51.3364 -165.698 -51.0889 -174.0395 71.5989 -87.8323 35.0487 146.6274 93.9513 -143.1677 -31.589 0.3567 -179.3841 178.4454 -1.2954 -13.1445 165.3704 164.7595 -16.7256 -1.289 178.5998 -178.6087 1.2801 -0.0501 179.9532 179.9973 0.0006 -60.2076 60.2234 179.995 119.789 -119.78 -0.0084 -179.9957 -0.0192 0.0077 179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15560 LenP2D= 49152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.92D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00462 0.00487 0.00574 0.00793 0.00886 0.00907 0.00988 0.01070 0.01095 0.01229 0.01417 0.01434 0.01656 0.02262 0.02313 0.02546 0.02822 0.02835 0.02858 0.02866 0.02869 0.02891 0.02921 0.02955 0.03006 0.03293 0.03990 0.04141 0.04226 0.04439 0.04584 0.04627 0.04854 0.04993 0.05171 0.05300 0.05560 0.05928 0.06002 0.06169 0.06294 0.06358 0.06632 0.06836 0.06959 0.07215 0.07279 0.07431 0.07608 0.08083 0.09043 0.09405 0.10175 0.11720 0.14145 0.14928 0.15685 0.15831 0.15985 0.15995 0.15999 0.16000 0.16000 0.16002 0.16003 0.16010 0.16042 0.16129 0.16422 0.18592 0.19332 0.20089 0.20757 0.21797 0.23565 0.24009 0.24441 0.24993 0.24998 0.25011 0.25033 0.25181 0.25556 0.26426 0.26991 0.27108 0.27853 0.28650 0.29490 0.29986 0.30398 0.30839 0.31108 0.31350 0.32049 0.32608 0.33273 0.33580 0.33665 0.33723 0.33787 0.33815 0.33841 0.33914 0.34126 0.34135 0.34211 0.34235 0.34285 0.34585 0.35173 0.35318 0.35353 0.35375 0.35409 0.35434 0.35483 0.35596 0.36132 0.36918 0.41645 0.41702 0.47696 0.52476 0.52891 0.56257 0.57102 0.57537 0.59462 0.92007 0.96246 RFO step: Lambda=-1.04409780D-07. 1 2 0.00095713 0.00000092 0.00000090 0.00000026 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.83529 2.68591 2.83628 2.65834 2.76996 1.87548 2.34790 2.37422 3.00252 2.92381 2.90659 2.09272 2.92433 2.88331 2.10178 2.95854 2.09371 2.89783 2.87629 2.10097 2.91929 2.09569 2.08330 2.90022 2.55780 2.93009 2.09005 2.09130 2.88599 2.57013 2.09263 2.08447 2.83851 2.56060 2.07270 2.06533 2.06828 2.07226 2.06525 2.07194 2.83492 2.86253 2.57424 2.08796 2.08778 2.08413 2.06950 2.07018 1.90952 2.03068 1.88836 1.92614 1.80568 1.93379 2.02143 1.87221 1.90469 1.81728 2.02139 1.84697 2.02049 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2.61110 0.45515 -1.57883 2.98050 -0.17897 -2.72844 1.42789 -0.63846 0.01982 -3.12895 -1.29515 0.79573 2.89751 -1.71514 0.52405 2.58751 0.45782 2.69702 -1.52271 2.49704 -1.54695 0.51651 2.72279 -1.51795 0.67330 0.67925 2.72169 -1.37024 -1.45209 0.59035 2.78160 -0.06764 3.07211 2.04206 -1.10138 -2.12722 1.01252 -0.68032 1.35892 -2.80933 -2.91994 -0.88070 1.23423 1.27575 -2.96819 -0.85326 0.85107 -2.30164 2.98585 -0.16687 -1.20176 1.92871 -2.77015 -0.53580 1.44027 1.39482 -2.65401 -0.67795 -0.79299 1.44135 -2.86576 -3.01924 -0.95679 1.22106 1.17669 -3.04405 -0.86620 -0.95007 1.11237 -2.99296 0.44389 -2.71245 2.63985 -0.51649 -1.52102 1.60583 2.82023 0.63101 -1.44172 0.76625 -1.42297 2.78748 -1.32530 2.76867 0.69593 -2.54665 -0.34769 1.71410 0.59670 2.79566 -1.42574 -3.11943 0.05333 0.02009 -3.09034 -3.04921 1.08356 -0.94938 1.20312 -0.94730 -2.98024 -0.99870 3.13407 1.10113 -1.60659 0.51732 2.60039 1.54575 -2.61353 -0.53046 0.02799 -3.10156 -3.12505 0.02859 -0.18250 2.93935 2.97209 -0.18924 -0.00006 -3.13892 3.12500 -0.01386 0.03563 -3.10775 -3.11349 0.02632 -1.02361 1.04128 -3.13412 2.11990 -2.09840 0.00939 3.14031 -0.00118 -0.00316 3.13853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.005673 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.602357e-07 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 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 22 22 23 23 23 24 24 8 17 12 21 13 39 17 21 7 8 11 25 10 14 26 9 27 12 16 28 13 29 30 13 18 15 31 32 15 19 33 34 17 20 35 36 37 38 40 41 22 23 24 42 43 44 45 46 1.5004 1.4213 1.5009 1.4067 1.4658 0.9925 1.2425 1.2564 1.5889 1.5472 1.5381 1.1074 1.5475 1.5258 1.1122 1.5656 1.1079 1.5335 1.5221 1.1118 1.5448 1.109 1.1024 1.5347 1.3535 1.5505 1.106 1.1067 1.5272 1.3601 1.1074 1.1031 1.5021 1.355 1.0968 1.0929 1.0945 1.0966 1.0929 1.0964 1.5002 1.5148 1.3622 1.1049 1.1048 1.1029 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 12 13 7 7 7 8 8 11 6 6 6 10 10 14 1 1 1 6 6 9 8 8 8 12 12 16 7 7 7 13 13 29 6 6 13 2 2 2 9 9 15 3 3 3 10 10 11 7 7 15 12 12 12 14 14 33 9 9 17 1 1 4 11 11 35 14 14 37 16 16 40 2 2 5 21 21 23 22 22 22 42 42 43 22 22 45 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 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122.0082 108.1242 129.8584 119.983 122.2514 117.7429 122.3824 121.0077 116.6067 122.2481 119.3422 118.4095 122.5096 110.9008 126.5882 119.056 116.9975 123.9464 111.2948 111.0566 110.6853 106.3675 108.6424 108.6488 121.3512 120.5658 118.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 17 8 8 21 21 21 12 12 39 39 39 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 8 8 25 25 6 6 6 14 14 14 26 26 26 6 6 10 10 26 26 1 1 1 6 6 6 27 27 27 8 8 8 16 16 16 28 28 28 8 8 12 12 28 28 7 7 7 29 29 29 30 30 30 6 6 6 18 18 18 6 6 13 13 2 2 2 9 9 9 31 31 31 7 7 7 19 19 19 7 7 15 15 9 9 20 20 9 9 17 17 2 2 5 5 21 21 21 24 24 24 21 21 23 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 8 8 8 17 17 12 12 12 21 21 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 6 9 27 4 16 9 15 31 5 22 10 11 32 10 14 26 10 14 26 10 14 26 1 9 27 1 9 27 1 9 27 13 18 13 18 13 18 13 29 30 13 29 30 13 29 30 15 19 15 19 15 19 12 16 28 12 16 28 12 16 28 2 15 31 2 15 31 2 15 31 17 20 17 20 17 20 3 11 32 3 11 32 3 11 32 3 10 32 3 10 32 35 36 35 36 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 37 38 37 38 1 4 1 4 40 41 40 41 23 24 23 24 42 43 44 42 43 44 45 46 45 149.5851 26.0528 -90.4771 170.7614 -10.2438 -156.3404 81.8038 -36.6091 1.1358 -179.2784 -74.432 45.3619 165.7912 -98.2579 30.0331 148.2599 26.247 154.538 -87.2352 143.0778 -88.6312 29.5957 155.9938 -86.9717 38.5584 38.9087 155.9432 -78.5267 -83.2099 33.8246 159.3547 -3.8833 176.007 116.9932 -63.1165 -121.8821 58.0083 -38.9966 77.8478 -160.9697 -167.319 -50.4746 70.708 73.0844 -170.0712 -48.8887 48.7401 -131.9013 171.0488 -9.5926 -68.8847 110.4739 -158.6815 -30.6697 82.5609 79.9389 -152.0494 -38.8188 -45.3973 82.6145 -164.1549 -173.0339 -54.8565 69.9315 67.3823 -174.4403 -49.6523 -54.4754 63.7021 -171.5099 25.4089 -155.4592 151.2134 -29.6547 -87.1869 91.9449 161.5974 36.1679 -82.5872 43.9083 -81.5213 159.7237 -75.9303 158.6402 39.8852 -145.9073 -19.9235 98.201 34.1971 160.1809 -81.6946 -178.7135 3.0586 1.1632 -177.0647 -174.6892 62.1023 -54.3865 68.9557 -54.2528 -170.7416 -57.1941 179.5973 63.1086 -92.0347 29.6529 149.011 88.5849 -149.7276 -30.3695 1.6275 -177.7033 -179.0322 1.637 -10.4487 168.441 170.3168 -10.7935 0.0157 -179.8326 179.0423 -0.806 2.0462 -178.0586 -178.3888 1.5064 -58.6391 59.6651 -179.5628 121.4735 -120.2223 0.5497 179.9278 -0.0623 -0.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 AuxInfo=1/0/N:24,23,19,18,20,15,10,22,14,11,16,7,13,12,6,9,8,21,17,3,5,4,2,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,18.3,19.3,21.1,22.1/rA:46OOOO1O1CCCCCC3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s7;s6;s2s9;s3s10s11;s7;s12s14;s9;s1s4s16;s11;s14;s16;s2s5;s21;s22;s22;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s18;s18;s19;s19;s3;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731224 0.000000 4.356591 7.667691 0.000000 2.303177 5.478295 6.317709 0.000000 6.460730 2.301847 8.555823 7.312274 0.000000 2.467317 4.481290 3.548798 4.723637 5.849762 0.000000 3.822865 4.660221 3.624106 6.033040 5.436162 1.554648 0.000000 1.443633 3.814586 4.133559 3.470307 5.305783 1.541733 2.586448 0.000000 2.332967 2.413545 5.633862 3.570336 4.254646 2.555893 3.361230 1.530035 0.000000 4.226611 5.928415 2.401238 6.429146 6.504176 2.418298 1.539567 3.241554 4.408405 0.000000 2.862459 5.977208 2.425020 5.102743 7.313066 1.518352 2.389327 2.567963 3.885891 2.374995 0.000000 3.741946 1.432427 6.278284 4.928584 2.777840 3.277718 3.389209 2.594676 1.532146 4.549825 4.750264 0.000000 4.028209 6.768713 1.416665 6.242316 7.706512 2.493772 2.429320 3.504429 4.878537 1.521885 1.501545 5.427736 0.000000 4.416585 3.736027 4.844017 6.351955 4.040954 2.616270 1.517652 2.982372 3.184995 2.577872 3.789515 2.534682 3.825222 0.000000 4.467805 2.382603 6.019826 6.101062 3.026320 3.049515 2.578873 3.108642 2.565760 3.926254 4.504887 1.534404 4.950112 1.506302 0.000000 2.278720 3.087221 6.252720 2.421320 4.912274 3.688200 4.656975 2.291514 1.496839 5.447040 4.734825 2.594342 5.777624 4.503803 3.939284 0.000000 1.365262 4.480581 5.611634 1.217033 6.303655 3.621490 4.877458 2.298018 2.396870 5.390631 4.218545 3.789990 5.353251 5.146943 4.899406 1.479821 0.000000 3.056758 6.750127 3.048318 4.997751 8.335281 2.530003 3.660733 3.331730 4.539222 3.674928 1.339966 5.654365 2.509599 5.036399 5.557012 5.160506 4.350255 0.000000 5.413534 4.461572 5.255523 7.242412 4.070706 3.795747 2.525937 4.003493 4.237630 2.964154 4.765031 3.349365 4.443026 1.344606 2.459776 5.384187 6.074911 6.079288 0.000000 3.525803 3.195018 7.430277 2.929651 4.792833 4.967458 5.788951 3.551048 2.584539 6.571388 6.048174 3.150763 7.022636 5.384059 4.663078 1.334886 2.451023 6.480930 6.091104 0.000000 5.991231 1.360995 8.537792 6.758873 1.222861 5.484807 5.331951 4.947785 3.675548 6.576769 6.995861 2.365366 7.607964 4.126140 2.795829 4.348544 5.769900 7.883039 4.531844 4.266937 0.000000 7.002771 2.329977 9.722725 7.647565 2.404273 6.460649 6.379344 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6.613766 5.862207 12.455043 11.037228 9.234022 7.520886 12.453085 5.249087 6.994019 3.574723 3.562951 2.463291 0.000000 8.569268 4.006147 11.585285 8.905835 2.544618 8.338939 8.065817 7.596787 6.285462 9.286862 9.854630 5.036112 10.410330 6.722492 5.506677 6.554927 8.045511 10.758265 6.800569 5.964839 2.629917 2.138579 3.533519 1.095491 8.240607 8.364596 7.571748 6.559359 9.190763 9.650089 4.865041 10.903942 5.956809 4.791168 11.813542 10.570634 7.809636 6.014871 11.438650 4.918449 6.717546 4.190542 4.181128 3.758805 1.878547 0.000000 0.3964185 0.1482323 0.1180395 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15356 LenP2D= 48334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.19D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1111.30562225946 -1111.46749282120 -0.161870561743 -1111.55696546910 -0.089472647898 -1110.88286222119 0.674103247907 -1111.75954831448 -0.876686093286 -1111.80997024331 -0.050421928835 -1111.81379508076 -0.003824837451 -1111.81392179278 -0.000126712017 -1111.81395585467 -0.000034061894 -1111.81396586142 -0.000010006744 -1111.81416243316 -0.000196571743 -1111.81416289832 -0.000000465163 -1111.81416281529 0.000000083034 -1111.81416306927 -0.000000253985 -1111.81416308315 -0.000000013880 -1111.81416308387 -0.000000000713 -1111.81416308403 -0.000000000161 -1111.81416308409 -0.000000000061 -1111.81416308 18 1.108206896773e+03 -6.910357778576e+03 2.532632651567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830770827. IVT= 265722 IEndB= 265722 NGot= 2818572288 MDV= 1999375882 LenX= 1999375882 LenY= 1999294785 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59911144e+00 -1.22375700e+00 9.35079213e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045074849 0.000349227 0.012879831 -0.002790236 0.024871818 0.020519540 -0.041933650 -0.007250180 -0.005550933 -0.019642362 0.037375371 -0.003123741 -0.007029910 -0.025559244 -0.040900089 -0.003550890 -0.000008318 0.005789570 0.002962022 -0.002688057 -0.015020448 0.002520139 -0.033549427 0.011696562 0.018650214 -0.000062698 -0.006016108 0.010075545 -0.021588076 0.004402749 0.006240743 0.005025958 0.014362844 -0.024234537 -0.004626029 -0.015120666 0.019229682 -0.001078443 -0.003462092 -0.004072805 0.005288075 0.006296032 -0.007326717 -0.009500214 0.010708461 0.008492581 0.004529532 -0.003984062 0.028884377 -0.006759501 -0.002128834 -0.002607372 0.004521813 0.005221557 -0.001196257 -0.005775061 -0.007567980 0.017070447 0.003654493 -0.006994843 0.033613498 0.014227161 0.030285777 -0.000299627 0.007381447 0.000606360 -0.000153560 0.002171802 0.002915934 0.017023181 -0.010429747 -0.001255096 0.004372263 0.006501560 0.002760574 -0.001097572 -0.001736888 0.006742816 0.002194251 -0.004142962 -0.005848992 -0.002511343 -0.004669974 0.008157608 0.000991279 0.004419932 -0.003845050 0.000680172 -0.005081673 -0.003179323 -0.001965921 -0.003682773 -0.006584333 -0.009352577 -0.002146065 -0.000626179 -0.003060181 0.005905385 0.007251224 0.005645989 0.002609775 -0.007940980 -0.007904505 0.000128452 0.000673162 0.001447735 0.007283257 0.002231445 -0.006388398 -0.002897683 -0.004246065 0.006753762 -0.001808879 -0.002390055 0.003266852 0.012661083 -0.008525467 0.007657869 -0.002829672 -0.000440083 -0.003992790 0.006431792 -0.001844887 -0.004170944 0.006044244 0.000158542 -0.006463765 0.001956270 0.003234213 0.005353948 -0.001951930 0.001478511 0.005316662 -0.000477678 0.004971724 -0.001622447 -0.003037278 -0.006748730 0.045074849 0.011854077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.85225092999 -1111.85229592427 -0.000044994275 -1111.85229472258 0.000001201685 -1111.85234826346 -0.000053540873 -1111.85234824702 0.000000016441 -1111.85234862487 -0.000000377857 -1111.85234882255 -0.000000197681 -1111.85234888442 -0.000000061863 -1111.85234888517 -0.000000000757 -1111.85234888518 -0.000000000004 -1111.85234888524 -0.000000000061 -1111.85234889 11 1.106499397263e+03 -6.823474744595e+03 2.490447663146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830770827. IVT= 265722 IEndB= 265722 NGot= 2818572288 MDV= 1999375882 LenX= 1999375882 LenY= 1999294785 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821848 -18.809648 -18.772972 -18.766111 -18.761188 -10.042437 -10.032434 -9.986306 -9.984452 -9.957496 -9.946534 -9.945975 -9.945392 -9.933673 -9.932481 -9.931480 -9.926130 -9.923016 -9.921057 -9.917030 -9.908635 -9.905998 -9.902524 -9.892378 -1.020834 -1.009933 -0.946149 -0.943769 -0.930638 -0.801998 -0.777155 -0.754546 -0.744529 -0.718068 -0.690595 -0.680266 -0.646986 -0.641870 -0.619014 -0.617772 -0.589272 -0.572848 -0.555387 -0.537088 -0.514333 -0.510425 -0.494433 -0.484929 -0.464080 -0.459782 -0.449641 -0.441786 -0.437674 -0.424761 -0.421427 -0.416902 -0.412396 -0.404314 -0.396528 -0.394506 -0.388149 -0.385162 -0.381493 -0.375276 -0.368372 -0.365346 -0.360904 -0.355920 -0.349481 -0.345152 -0.340102 -0.336339 -0.332143 -0.318283 -0.316053 -0.310634 -0.304930 -0.301671 -0.275421 -0.271645 -0.261636 -0.258470 -0.252393 -0.243192 -0.237116 -0.233429 -0.231558 -0.214346 -0.101507 -0.098449 -0.044530 -0.041617 0.008205 0.010524 0.021484 0.039621 0.053276 0.066046 0.073899 0.081709 0.086233 0.092626 0.096931 0.100537 0.104327 0.107297 0.109262 0.118495 0.120988 0.126203 0.130936 0.132613 0.136578 0.141677 0.145823 0.146856 0.156713 0.158527 0.161802 0.164523 0.170138 0.172537 0.182290 0.186517 0.188869 0.197914 0.198851 0.202409 0.212275 0.213580 0.214386 0.222194 0.224908 0.233336 0.238341 0.242853 0.247299 0.249150 0.257149 0.260162 0.265266 0.272489 0.274782 0.289501 0.293156 0.295564 0.306287 0.311992 0.315314 0.322430 0.325781 0.333945 0.340864 0.351951 0.355027 0.356997 0.362504 0.366395 0.376340 0.383380 0.386705 0.393876 0.400731 0.404202 0.413135 0.420041 0.429621 0.432973 0.439251 0.448077 0.450855 0.461034 0.467294 0.469922 0.472389 0.479596 0.482197 0.495170 0.499417 0.521943 0.523280 0.534019 0.537886 0.549331 0.555023 0.566356 0.573552 0.574760 0.578573 0.587497 0.598292 0.603437 0.616887 0.637742 0.653928 0.673329 0.683359 0.714175 0.727020 0.736111 0.741255 0.764779 0.775231 0.786845 0.796896 0.814948 0.826448 0.833008 0.841253 0.857238 0.868505 0.876051 0.884315 0.887388 0.902570 0.919635 0.934087 0.939168 0.945402 0.954844 0.966023 0.973041 0.992715 1.002337 1.015047 1.030682 1.038468 1.051376 1.057602 1.066001 1.074967 1.088091 1.110456 1.122319 1.128115 1.140239 1.160855 1.173956 1.188734 1.196825 1.206528 1.218971 1.226152 1.234867 1.238087 1.245547 1.266780 1.288330 1.298978 1.353325 1.372520 1.432501 1.450650 1.522673 1.544935 1.675663 1.688799 1.732110 1.795827 1.832187 22.315199 22.342406 22.430517 22.480242 22.516837 22.533635 22.554402 22.571972 22.596239 22.614362 22.641022 22.648140 22.662595 22.670929 22.682065 22.691318 22.708845 22.710701 22.728146 41.517177 41.518686 41.526281 41.553679 41.563878 29.115110 29.115200 29.116883 29.116873 29.118157 15.956577 15.955565 15.958839 15.958271 15.958892 15.955949 15.954882 15.953601 15.956663 15.956011 15.957220 15.954542 15.955284 15.955147 15.954949 15.955914 15.955738 15.954829 15.954513 2.466500 2.449887 2.714268 2.792182 2.511924 1.454764 1.547597 1.588043 1.548983 1.606839 1.662402 1.558718 1.553215 1.442924 1.648782 1.654906 1.582298 1.580486 1.503533 1.269182 1.650231 1.519515 1.467613 1.331331 1.300062 1.320016 1.273454 1.284763 1.386308 1.309058 1.799992 1.582313 1.402867 1.257694 1.293875 1.453795 1.614410 1.512085 1.328809 1.485133 1.358236 1.315462 1.557496 1.338040 1.372602 1.430015 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34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.245832 -0.298449 -0.433943 -0.194725 -0.240416 -0.299568 -0.238676 -0.142359 -0.209158 -0.552270 0.486118 -0.032085 -0.231330 0.543456 -0.657156 0.281312 0.072096 -0.749897 -0.758048 -0.676141 0.170966 0.326919 -0.757638 -0.626246 0.229379 0.246955 0.264054 0.258532 0.215800 0.249383 0.279888 0.245234 0.221035 0.261405 0.241879 0.248747 0.238244 0.240270 0.333838 0.238128 0.257828 0.241160 0.240739 0.220137 0.232979 0.257459 0.00000 1.73825233e+00 -1.02035071e+00 7.98717450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4182 -2.5935 2.0301 5.5107 -145.5420 -159.9789 -138.4637 8.7161 6.9397 -0.3081 2.4529 -11.9841 9.5312 8.7161 6.9397 -0.3081 214.3389 -47.4033 -15.2100 33.1075 65.5695 24.6718 -16.9599 8.8101 5.6719 -4.0782 -8252.1542 -3275.7042 -728.5501 -540.9136 109.3694 -77.8734 -55.0283 -14.6817 -83.1079 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0.000018229 -0.000014366 -0.000008691 -0.000023387 0.000008769 -0.000005291 -0.000039793 -0.000002831 0.000003605 0.000005441 0.000010645 0.000004745 -0.000015909 0.000016445 0.000001285 -0.000015351 0.000006072 0.000007937 -0.000011729 0.000012626 0.000011001 -0.000003656 0.000014672 -0.000003498 -0.000001273 -0.000005185 -0.000009044 0.000005826 -0.000026654 -0.000001301 -0.000015449 0.000010195 -0.000026754 0.000002757 -0.000011116 0.000018375 0.000031820 -0.000007057 0.000007343 0.000003332 0.000013093 -0.000005899 0.000015719 0.000007569 -0.000004760 -0.000007845 -0.000010564 0.000003644 -0.000004169 -0.000001306 -0.000002252 0.000027927 -0.000032480 -0.000019131 0.000019830 0.000010498 -0.000005146 0.000027183 0.000002126 -0.000003173 0.000006286 -0.000005773 -0.000000481 0.000002822 -0.000008956 0.000011868 0.000005156 -0.000009648 0.000010092 0.000004392 -0.000009121 0.000005720 0.000015183 -0.000010282 0.000002623 308.2002999999998 AuxInfo=1/0/N:24,23,19,18,20,15,10,22,14,11,16,7,13,12,6,9,8,21,17,3,5,4,2,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,18.3,19.3,21.1,22.1/rA:46OOOO1O1CCCCCC3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s7;s6;s2s9;s3s10s11;s7;s12s14;s9;s1s4s16;s11;s14;s16;s2s5;s21;s22;s22;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s18;s18;s19;s19;s3;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000155102 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:24,23,19,18,20,15,10,22,14,11,16,7,13,12,6,9,8,21,17,3,5,4,2,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,18.3,19.3,21.1,22.1/rA:46OOOO1O1CCCCCC3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s7;s6;s2s9;s3s10s11;s7;s12s14;s9;s1s4s16;s11;s14;s16;s2s5;s21;s22;s22;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s18;s18;s19;s19;s3;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3080.inp" -scrdir="/scratch/" chk=000155102-Freq.chk nprocshared=12 mem=21GB #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 000155102 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000282 0.000067 0.041963 0.012162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.475183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.6753975576 284 664 284 88 88 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 46 46 46 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 0 308.2002999999998 AuxInfo=1/0/N:24,23,19,18,20,15,10,22,14,11,16,7,13,12,6,9,8,21,17,3,5,4,2,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,18.3,19.3,21.1,22.1/rA:46OOOO1O1CCCCCC3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s7;s6;s2s9;s3s10s11;s7;s12s14;s9;s1s4s16;s11;s14;s16;s2s5;s21;s22;s22;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s18;s18;s19;s19;s3;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797221 0.000000 4.850710 8.129688 0.000000 2.331496 5.527175 6.935751 0.000000 6.389201 2.336055 9.087655 7.117428 0.000000 2.516134 4.568978 3.759867 4.788303 6.019228 0.000000 3.869478 4.748180 3.770077 6.112062 5.671348 1.588863 0.000000 1.500369 3.851094 4.603056 3.564264 5.275287 1.547215 2.574669 0.000000 2.409122 2.408590 6.110651 3.645683 4.180155 2.618472 3.403810 1.565594 0.000000 4.357273 6.116873 2.540334 6.630098 6.805410 2.473669 1.547489 3.354892 4.563819 0.000000 2.913305 6.081474 2.519453 5.168621 7.493137 1.538100 2.455141 2.613921 3.970818 2.421928 0.000000 3.790470 1.500895 6.728839 4.986392 2.763011 3.361133 3.444823 2.602259 1.533467 4.704237 4.849519 0.000000 4.209174 6.909417 1.465802 6.484376 7.965465 2.512847 2.429992 3.647712 5.026520 1.544823 1.534728 5.565440 0.000000 4.375485 3.841777 5.048852 6.344049 4.295577 2.638940 1.525781 2.886893 3.167169 2.602970 3.827917 2.548250 3.846175 0.000000 4.527838 2.472188 6.296245 6.176434 3.247946 3.129882 2.602178 3.091995 2.582856 3.987258 4.601832 1.550536 4.998640 1.527200 0.000000 2.367412 3.054491 6.901081 2.488388 4.702733 3.778640 4.753111 2.400611 1.522068 5.697758 4.850950 2.613909 6.031635 4.523766 3.980379 0.000000 1.421320 4.480567 6.240797 1.242457 6.105835 3.692175 4.953000 2.385046 2.433539 5.599939 4.312573 3.806071 5.604123 5.125159 4.941424 1.502075 0.000000 2.955090 6.856224 2.971923 4.866575 8.469671 2.590736 3.782144 3.304732 4.593122 3.702846 1.353532 5.741374 2.541320 5.100248 5.717016 5.160557 4.286409 0.000000 5.247279 4.592956 5.410764 7.103938 4.361364 3.779949 2.539172 3.829291 4.167487 2.960758 4.745821 3.333345 4.449914 1.360052 2.500706 5.328906 5.937011 6.037385 0.000000 3.643171 3.126918 8.202940 3.020498 4.513080 5.090329 5.938445 3.706936 2.621888 6.915923 6.203427 3.202641 7.351984 5.473599 4.726688 1.355013 2.494426 6.492313 6.137024 0.000000 6.027152 1.406734 9.154658 6.625122 1.256385 5.762479 5.676827 5.027376 3.683982 6.976366 7.281675 2.470992 7.956074 4.496887 3.168701 4.162890 5.637956 8.143011 4.917242 3.917298 0.000000 7.086203 2.394821 10.477772 7.400330 2.464942 6.934742 6.965871 6.231998 4.757766 8.342367 8.458157 3.787432 9.234780 5.872813 4.442449 5.042605 6.534939 9.223940 6.364814 4.543638 1.500177 0.000000 7.006663 2.738131 10.675875 7.163488 3.788169 6.967975 7.261710 6.343285 4.797184 8.721311 8.442488 4.233934 9.396260 6.425790 4.930153 4.991329 6.390286 9.044281 7.171119 4.509952 2.598539 1.514787 0.000000 8.313558 3.640780 11.585362 8.556354 2.874906 8.147918 8.037373 7.425897 6.000308 9.359013 9.676550 4.905073 10.361350 6.814877 5.458152 6.227829 7.729084 10.495924 7.104344 5.603773 2.441632 1.362227 2.540632 0.000000 2.929724 4.367319 4.571582 4.981819 6.108985 1.107417 2.236158 2.153500 2.650473 3.372832 2.169922 3.453860 3.260344 3.145562 3.187360 3.866498 3.908344 2.907203 4.444006 5.124541 5.649720 6.647833 6.475831 7.920430 0.000000 4.662912 5.118497 4.172885 6.901619 6.117233 2.173762 1.112215 3.434573 4.050086 2.163905 2.879439 4.021721 2.741109 2.133599 2.898151 5.491564 5.743563 4.135403 3.162359 6.660322 6.036856 7.208276 7.406530 8.280077 2.348009 0.000000 2.097547 4.181382 4.458494 3.943026 5.129176 2.192789 2.654411 1.107945 2.213739 3.090321 3.031237 2.770470 3.686475 2.697932 3.237086 2.839674 2.854947 3.844702 3.269210 3.980407 5.140650 6.480222 6.825814 7.556122 3.059643 3.705484 0.000000 2.808767 2.555484 6.386978 4.004844 4.683219 2.683539 3.623408 2.169866 1.111785 4.931156 4.018949 2.146564 5.195570 3.612164 2.829983 2.143251 2.890152 4.528218 4.801347 3.136171 3.956147 4.790727 4.522476 6.118053 2.248079 3.995116 3.087546 0.000000 4.132118 6.145282 2.694681 6.254848 6.655013 2.858859 2.196078 3.231799 4.517025 1.108990 2.833556 4.658548 2.178195 2.810593 4.219301 5.444225 5.287917 3.977316 2.851338 6.597712 6.934631 8.364324 8.845177 9.333820 3.912916 3.088975 2.633576 5.106920 0.000000 5.452937 6.765558 2.971449 7.717012 7.209903 3.458972 2.225078 4.386543 5.475067 1.102437 3.393361 5.394918 2.213438 2.997661 4.449555 6.677853 6.671027 4.641950 3.040054 7.850002 7.492964 8.864530 9.333002 9.797249 4.234707 2.474058 4.063560 5.819279 1.789052 0.000000 4.084447 2.122040 6.906642 5.111110 2.428359 3.941911 3.866202 2.965546 2.201481 4.873738 5.314498 1.106006 5.889444 2.770235 2.184006 2.849968 4.005425 6.231431 3.109242 3.229750 2.579714 4.022220 4.753310 4.940134 4.279257 4.611614 2.719848 3.087104 4.594490 5.519509 0.000000 5.063151 7.425995 2.025934 7.346291 8.529129 3.097148 2.859079 4.460708 5.699529 2.187113 2.189842 6.173788 1.106668 4.324710 5.404450 6.817635 6.452233 3.024198 4.984837 8.144527 8.474336 9.690696 9.787592 10.821588 3.555979 2.723820 4.631687 5.696225 3.075860 2.447184 6.612719 0.000000 4.662391 2.714414 6.398132 6.353575 3.976311 3.028037 2.709861 3.333734 2.777005 4.238768 4.482566 2.174444 4.996888 2.188028 1.107373 4.248360 5.134711 5.517548 3.369748 5.061875 3.604286 4.621684 4.803257 5.735203 2.715399 2.640505 3.787935 2.571872 4.698795 4.707947 3.089199 5.225914 0.000000 5.562853 2.628807 7.175827 7.079181 2.663594 4.207149 3.472335 4.135389 3.497510 4.744525 5.644829 2.154547 5.898233 2.163920 1.103052 4.760691 5.863963 6.797856 2.644614 5.285772 2.814954 4.054052 4.788290 4.869158 4.249797 3.647090 4.147225 3.752208 4.946959 5.017238 2.501463 6.248805 1.787518 0.000000 3.898235 7.936928 2.695767 5.645944 9.487607 3.570144 4.551667 4.318186 5.667389 4.158709 2.125772 6.784509 2.761039 5.941550 6.693026 6.184281 5.205637 1.096827 6.772973 7.502533 9.207201 10.310472 10.139312 11.574454 3.922906 4.842443 4.723086 5.624805 4.420602 4.968927 7.222962 3.096242 6.504268 7.753636 0.000000 2.535733 6.601201 4.029016 4.114599 8.402379 2.881885 4.333170 3.253855 4.312314 4.532245 2.146010 5.645271 3.547222 5.495290 5.854344 4.653911 3.667560 1.092925 6.524923 5.929474 7.945807 8.914269 8.599783 10.221767 2.953142 4.705192 3.979200 4.141106 4.733427 5.534128 6.192964 4.029446 5.601707 6.956807 1.874449 0.000000 5.582125 5.629447 4.884706 7.517578 5.373527 4.113172 2.803124 4.281989 4.927921 2.610991 4.752991 4.295661 4.149506 2.154551 3.519292 6.014343 6.411580 6.041030 1.094486 6.892101 5.979677 7.440860 8.246176 8.159434 4.928098 3.451280 3.585699 5.591491 2.353292 2.463870 4.007465 4.703539 4.297363 3.724113 6.629499 6.670111 0.000000 5.923167 4.445255 6.483575 7.560445 3.675994 4.678397 3.539572 4.514698 4.543889 4.055839 5.761721 3.408757 5.541860 2.142166 2.713976 5.598572 6.407147 7.025479 1.096591 6.191189 4.451000 5.879590 6.873772 6.446475 5.249849 4.084724 3.930252 5.223118 3.871105 4.082773 2.985357 6.070637 3.703816 2.442364 7.803548 7.432848 1.864261 0.000000 4.358619 7.986275 0.992463 6.289389 8.927781 3.782779 3.997215 4.300651 5.859327 2.836214 2.603085 6.564837 2.010485 5.140930 6.350516 6.461700 5.688638 2.893140 5.452867 7.724062 9.008667 10.347401 10.566117 11.450059 4.692919 4.613074 4.048906 6.252728 2.622241 3.455699 6.642613 2.850157 6.557367 7.257531 2.674472 3.827439 4.944133 6.478882 0.000000 4.509877 2.529756 8.844645 4.109779 3.718789 5.558822 6.198969 4.276627 2.950583 7.297529 6.827100 3.028655 7.891155 5.505863 4.542031 2.147275 3.504211 7.256982 6.107243 1.092881 3.046020 3.532473 3.620762 4.535058 5.523794 6.846604 4.506336 3.395757 7.026680 8.145481 3.028607 8.629615 4.906919 4.893996 8.301895 6.752186 6.968896 5.990715 8.432496 0.000000 4.049942 4.198643 8.747351 2.745926 5.445061 5.875840 6.829932 4.442738 3.577414 7.690576 6.829661 4.271455 8.025748 6.447931 5.793591 2.119961 2.697818 6.951140 7.059394 1.096425 4.892158 5.389176 5.285721 6.354140 5.946534 7.595694 4.665437 4.058382 7.291940 8.663779 4.203187 8.866367 6.129797 6.363194 7.898669 6.301389 7.741768 7.122857 8.178605 1.880620 0.000000 6.350210 2.674249 10.365803 6.248953 4.103501 6.665736 7.176179 5.890929 4.329400 8.588452 8.077913 4.075459 9.154202 6.461090 5.043213 4.245831 5.586030 8.552451 7.266781 3.649851 2.892819 2.175094 1.104898 3.273608 6.193640 7.425241 6.419827 4.069853 8.645399 9.307207 4.585201 9.618930 4.943517 5.113487 9.645352 8.011791 8.301714 7.064779 10.178340 2.840906 4.331595 0.000000 6.828882 2.716181 10.214261 7.259389 4.092972 6.483579 6.752626 6.089821 4.613774 8.266164 7.941751 4.102399 8.873411 6.039478 4.523901 5.079369 6.400653 8.560147 6.912566 4.880728 2.896247 2.172037 1.104804 3.264172 5.872155 6.754096 6.678393 4.138494 8.521214 8.843198 4.829084 9.159104 4.175096 4.438009 9.642401 8.154337 7.984353 6.723836 10.195213 4.141480 5.746574 1.769003 0.000000 8.035785 3.831930 11.762816 8.041982 4.618586 8.041406 8.337657 7.427941 5.876541 9.808734 9.504367 5.330935 10.473241 7.494081 5.987291 5.979843 7.352262 10.070377 8.210920 5.380070 3.524577 2.165905 1.102872 2.666882 7.505373 8.438077 7.919149 5.562602 9.944773 10.402241 5.808987 10.836833 5.824552 5.771612 11.163275 9.586812 9.293292 7.860631 11.658500 4.467256 6.039496 1.793370 1.793367 0.000000 9.182682 4.538450 12.580549 9.288274 3.970004 9.069557 9.016988 8.363506 6.889050 10.376289 10.597447 5.889707 11.333683 7.838797 6.439390 7.039949 8.528641 11.367327 8.172095 6.327649 3.462589 2.146465 2.796418 1.095133 8.763152 9.206411 8.556753 6.908598 10.382665 10.820370 5.985750 11.762650 6.613766 5.862207 12.455043 11.037228 9.234022 7.520886 12.453084 5.249088 6.994018 3.574723 3.562951 2.463291 0.000000 8.569268 4.006147 11.585285 8.905835 2.544618 8.338938 8.065817 7.596788 6.285462 9.286862 9.854630 5.036113 10.410330 6.722491 5.506678 6.554927 8.045510 10.758265 6.800569 5.964840 2.629917 2.138580 3.533519 1.095491 8.240607 8.364596 7.571749 6.559359 9.190762 9.650089 4.865041 10.903942 5.956809 4.791167 11.813542 10.570634 7.809636 6.014871 11.438650 4.918450 6.717545 4.190541 4.181128 3.758805 1.878547 0.000000 C19H22O5 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 0 308.2002999999998 AuxInfo=1/0/N:24,23,19,18,20,15,10,22,14,11,16,7,13,12,6,9,8,21,17,3,5,4,2,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,18.3,19.3,21.1,22.1/rA:46OOOO1O1CCCCCC3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s7;s6;s2s9;s3s10s11;s7;s12s14;s9;s1s4s16;s11;s14;s16;s2s5;s21;s22;s22;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s18;s18;s19;s19;s3;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3964185 0.1482323 0.1180395 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= 17766 NPrTT= 90670 LenC2= 15356 LenP2D= 48334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.19D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 272 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1111.36363724521 -1111.50610355848 -0.142466313268 -1111.54437605107 -0.038272492593 -1111.06383169335 0.480544357725 -1111.82026975112 -0.756438057776 -1111.84569408487 -0.025424333744 -1111.85212820582 -0.006434120957 -1111.85242809986 -0.000299894037 -1111.85244769369 -0.000019593824 -1111.85245966191 -0.000011968226 -1111.85234204623 0.000117615682 -1111.85234204814 -0.000000001914 -1111.85234239351 -0.000000345369 -1111.85234248133 -0.000000087815 -1111.85234255049 -0.000000069167 -1111.85234255224 -0.000000001741 -1111.85234255249 -0.000000000256 -1111.85234255247 0.000000000021 -1111.85234255247 0.000000000002 -1111.85234255 19 1.106499462998e+03 -6.823475035872e+03 2.490447832764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830771299. IVT= 266194 IEndB= 266194 NGot= 2818572288 MDV= 1999375410 LenX= 1999375410 LenY= 1999294313 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518662. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.86D+02 9.00D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.23D+02 2.64D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.16D-01 5.94D-02. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.16D-04 1.01D-03. 93 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.98D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.00D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.96D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.133 -5.041 214.615 -10.901 15.885 155.738 435.301 -18.988 381.523 -32.273 46.195 305.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5046.200S 2017-08-31T23:07:08.000+02:00 -18.82185 -18.80965 -18.77297 -18.76611 -18.76119 -10.04244 -10.03243 -9.98631 -9.98445 -9.95749 -9.94654 -9.94597 -9.94539 -9.93368 -9.93247 -9.93148 -9.92613 -9.92302 -9.92105 -9.91703 -9.90863 -9.90599 -9.90251 -9.89238 -1.02084 -1.00993 -0.94615 -0.94377 -0.93064 -0.80200 -0.77715 -0.75455 -0.74453 -0.71806 -0.69059 -0.68027 -0.64699 -0.64187 -0.61901 -0.61777 -0.58927 -0.57285 -0.55539 -0.53709 -0.51433 -0.51042 -0.49443 -0.48493 -0.46408 -0.45978 -0.44964 -0.44179 -0.43767 -0.42476 -0.42143 -0.41690 -0.41239 -0.40431 -0.39653 -0.39451 -0.38815 -0.38516 -0.38149 -0.37528 -0.36837 -0.36534 -0.36090 -0.35592 -0.34948 -0.34515 -0.34010 -0.33634 -0.33215 -0.31828 -0.31605 -0.31063 -0.30493 -0.30167 -0.27542 -0.27164 -0.26164 -0.25847 -0.25240 -0.24319 -0.23711 -0.23342 -0.23155 -0.21435 -0.10150 -0.09845 -0.04453 -0.04162 0.00820 0.01052 0.02149 0.03961 0.05327 0.06604 0.07390 0.08171 0.08624 0.09262 0.09694 0.10054 0.10432 0.10729 0.10926 0.11849 0.12099 0.12619 0.13094 0.13261 0.13658 0.14168 0.14583 0.14686 0.15672 0.15853 0.16181 0.16453 0.17014 0.17253 0.18229 0.18652 0.18887 0.19791 0.19886 0.20240 0.21227 0.21357 0.21438 0.22220 0.22491 0.23335 0.23834 0.24285 0.24729 0.24915 0.25715 0.26015 0.26524 0.27247 0.27478 0.28950 0.29316 0.29556 0.30628 0.31199 0.31532 0.32244 0.32577 0.33396 0.34085 0.35196 0.35504 0.35699 0.36251 0.36641 0.37635 0.38339 0.38669 0.39389 0.40075 0.40422 0.41315 0.42002 0.42962 0.43297 0.43924 0.44809 0.45084 0.46104 0.46732 0.46990 0.47240 0.47960 0.48219 0.49517 0.49942 0.52195 0.52329 0.53401 0.53789 0.54934 0.55502 0.56636 0.57359 0.57478 0.57858 0.58753 0.59830 0.60342 0.61689 0.63775 0.65394 0.67333 0.68337 0.71417 0.72702 0.73612 0.74125 0.76476 0.77522 0.78684 0.79689 0.81495 0.82648 0.83300 0.84125 0.85723 0.86850 0.87604 0.88431 0.88739 0.90257 0.91963 0.93408 0.93915 0.94539 0.95484 0.96603 0.97304 0.99272 1.00235 1.01505 1.03067 1.03847 1.05137 1.05760 1.06601 1.07498 1.08809 1.11046 1.12232 1.12811 1.14024 1.16084 1.17396 1.18874 1.19682 1.20654 1.21897 1.22615 1.23487 1.23810 1.24553 1.26678 1.28834 1.29900 1.35333 1.37252 1.43250 1.45064 1.52268 1.54493 1.67567 1.68877 1.73212 1.79582 1.83219 22.31520 22.34241 22.43052 22.48024 22.51684 22.53363 22.55441 22.57198 22.59624 22.61436 22.64103 22.64814 22.66260 22.67093 22.68207 22.69132 22.70884 22.71070 22.72815 41.51718 41.51868 41.52628 41.55368 41.56387 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.245725 -0.298445 -0.433963 -0.194698 -0.240381 -0.299797 -0.238771 -0.142516 -0.209151 -0.552124 0.485972 -0.032212 -0.231156 0.543528 -0.656868 0.281507 0.072031 -0.749802 -0.758169 -0.676203 0.170987 0.326887 -0.757641 -0.626246 0.229487 0.246976 0.264111 0.258524 0.215792 0.249349 0.279888 0.245186 0.220962 0.261359 0.241875 0.248751 0.238240 0.240250 0.333827 0.238097 0.257837 0.241153 0.240729 0.220127 0.233000 0.257437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C C C C C C C C C C C -0.245725 -0.298445 -0.100136 -0.194698 -0.240381 -0.070310 0.008205 0.121596 0.049373 -0.086983 0.485972 0.247676 0.014030 0.543528 -0.174547 0.281507 0.072031 -0.259176 -0.279678 -0.180269 0.170987 0.326887 -0.055632 -0.135809 0.00000 1.65838346e+00 -1.10879518e+00 8.49056782e-01 2.80133451e+02 -5.04106576e+00 2.14615266e+02 -1.09005225e+01 1.58849049e+01 1.55737961e+02 -7.5480 -0.0010 -0.0007 -0.0006 2.7009 6.7330 26.8087 29.3613 38.7474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3499 29.3375 38.7256 45.2897 56.2115 70.4697 80.5811 109.2342 125.2614 141.2688 148.8093 169.8796 173.3662 211.1649 221.5270 242.4833 259.5193 285.9394 302.4496 314.5309 325.1476 335.0531 343.6235 359.3921 373.6445 382.6108 408.0580 416.5232 442.8366 461.2220 500.7369 512.5278 538.9645 559.8074 563.0356 584.5528 606.8388 619.1950 632.4357 635.5236 657.4309 685.1413 724.9682 739.0751 780.5368 784.3622 788.8537 799.4587 815.5227 838.3261 870.4231 893.7245 915.4530 931.1678 939.6438 947.5586 949.3235 952.2562 975.6196 986.0655 988.8312 990.9437 995.1613 1009.4744 1022.9595 1026.7890 1039.5548 1043.3606 1053.3154 1063.3363 1087.3054 1100.2027 1110.6985 1120.4394 1131.7895 1157.2239 1193.7343 1209.0583 1219.7940 1226.5097 1237.6240 1253.8537 1268.8329 1274.5142 1284.8629 1289.4541 1291.8683 1297.6656 1301.7055 1307.3582 1329.3760 1342.5940 1357.8502 1361.6334 1366.1188 1398.4107 1412.8691 1416.7110 1418.5427 1429.3415 1457.8034 1468.2726 1471.4639 1473.2793 1604.7239 1651.7972 1655.7358 1671.9586 1674.5378 1691.5538 2945.3449 2953.8123 2987.0706 2988.6750 2989.6435 2996.3025 3005.1857 3010.2137 3036.6445 3071.5075 3074.3573 3082.3537 3099.1941 3099.5664 3099.8805 3105.6643 3107.3690 3201.2520 3215.5301 3217.9055 3224.4334 3536.1723 4.7409 4.5834 3.8725 5.0027 4.7155 4.6720 5.3243 3.7153 7.0850 5.0822 3.6486 5.7202 1.0511 3.6134 4.9753 4.2156 2.8086 3.6126 5.2821 3.6353 1.5543 4.3127 2.5054 3.5149 3.6375 2.9430 3.6987 4.0157 3.5311 2.9500 3.8104 3.0630 3.1944 4.0525 3.0904 3.4383 3.2614 3.4269 2.3954 2.2393 2.8352 2.1042 1.2071 1.4044 2.7883 2.1415 2.5176 4.1613 4.0004 3.7266 2.1850 3.7542 2.6257 2.6233 2.4073 1.5497 1.4936 1.9885 1.8357 1.6987 1.9691 2.7153 1.3161 1.3923 2.1072 2.9162 3.5575 2.4523 1.5069 3.1510 3.5654 4.7675 2.9725 2.2381 1.5574 1.3840 1.2718 1.3734 1.4360 1.8728 2.0407 1.6261 1.2667 1.5859 1.8997 1.3932 1.6914 1.5538 1.2768 1.4238 1.3414 2.0073 1.5944 1.4772 1.2177 1.1644 1.1737 1.2509 1.1687 1.1777 1.0453 1.0957 1.0603 1.1001 11.3038 5.1454 5.0525 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