Gaussian 09 GINC-KIMIK2034 CBGUSER 000199366 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:24,9,14,15,21,22,23,17,19,18,20,10,12,11,13,6,5,7,8,16,4,3,2,1/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:51OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s16;s17s19;s18s20;s21;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3937.inp" -scrdir="/scratch/" chk=000199366.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 000199366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 4 16 16 6 14 15 5 7 8 6 9 25 26 27 10 12 11 13 28 29 30 17 31 18 32 19 33 20 34 35 36 37 38 39 40 21 22 41 23 42 22 43 23 44 24 45 46 47 48 49 50 51 1.4889 1.371 1.208 1.5007 1.4935 1.4938 1.5558 1.5244 1.5219 1.5476 1.5277 1.1289 1.1115 1.1113 1.4043 1.4017 1.4032 1.4042 1.1013 1.0944 1.0954 1.3965 1.0907 1.3972 1.0948 1.3981 1.0914 1.3973 1.0913 1.1009 1.1079 1.0986 1.1019 1.0992 1.1018 1.5091 1.399 1.0887 1.3979 1.0887 1.3975 1.0885 1.3982 1.0884 1.5221 1.1117 1.1128 1.0881 1.0883 1.1004 1.0968 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 14 1 1 1 5 5 7 4 4 4 6 6 9 3 3 3 5 5 26 4 4 10 4 4 11 5 5 5 28 28 29 7 7 17 8 8 18 7 7 19 8 8 20 3 3 3 35 35 36 3 3 3 38 38 39 1 1 2 10 10 22 11 11 23 12 12 22 13 13 23 16 16 16 24 24 45 17 17 19 18 18 20 21 21 21 49 49 50 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 14 15 15 5 7 8 7 8 8 6 9 25 9 25 25 5 26 27 26 27 27 10 12 12 11 13 13 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 21 21 22 41 41 23 42 42 22 43 43 23 44 44 24 45 46 45 46 46 19 47 47 20 48 48 49 50 51 50 51 51 123.1111 110.9333 110.435 110.1927 108.9712 102.243 104.8836 111.4103 114.8696 113.3598 110.8274 111.9284 107.2165 110.7686 108.0179 107.8927 108.8593 112.9297 109.2108 110.1044 109.4217 106.2479 119.7517 120.8414 119.3952 120.9406 120.0488 118.9415 109.3502 112.2719 112.4332 107.7348 106.5996 108.1918 120.1992 120.0064 119.7936 120.5289 119.8621 119.5892 120.241 119.7504 120.006 120.4805 120.1233 119.3951 108.5834 109.4042 115.0567 107.1191 108.5563 107.839 108.8632 115.0805 108.9049 108.2228 106.955 108.517 123.9393 107.3865 128.6732 120.2183 119.8044 119.9772 120.1488 119.7397 120.1096 120.1982 119.7792 120.0227 120.1643 119.8063 120.0291 110.6231 110.5755 108.0134 111.0297 110.7721 105.6783 119.7459 120.0842 120.1698 119.698 120.1526 120.1476 111.3353 111.0742 111.822 107.5297 107.2894 107.5736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 4 4 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 9 9 9 25 25 25 4 4 4 6 6 6 25 25 25 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 1 1 1 2 2 2 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 16 16 16 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 4 4 4 16 16 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 5 7 8 2 21 5 26 27 5 26 27 35 36 37 35 36 37 38 39 40 38 39 40 6 9 25 6 9 25 6 9 25 10 12 10 12 10 12 11 13 11 13 11 13 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 24 45 46 24 45 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 49 50 51 49 50 51 49 50 51 55.9052 173.913 -67.5656 -7.2187 173.113 78.0457 -44.5627 -162.5397 -159.4802 77.9115 -40.0655 -169.106 -52.5111 69.0367 68.2794 -175.1257 -53.5779 178.6859 -59.6616 62.4064 -58.407 63.2455 -174.6866 53.6162 177.8186 -64.0512 -58.4485 65.7539 -176.1159 170.9207 -64.8769 53.2533 161.1711 -20.0792 -82.5717 96.178 48.8361 -132.4143 95.3149 -81.6288 -24.2861 158.7702 -153.9651 29.0912 -158.5436 -34.249 82.1732 76.5953 -159.1102 -42.688 -41.3666 82.928 -160.6498 174.6915 55.173 -67.108 -61.0733 179.4082 57.1271 56.9648 -62.5537 175.1653 178.2283 -2.0958 -0.5396 179.1363 -178.4554 2.1336 0.2987 -179.1123 -179.1461 -0.7733 -2.1691 176.2036 179.0673 -0.552 2.0627 -177.5566 0.3483 -179.7628 -179.3283 0.5606 0.8354 -179.6537 -177.5418 1.9691 0.1349 -179.8685 179.5443 -0.4591 -0.623 179.5858 178.9991 -0.7921 132.1204 8.6973 -106.4909 -47.5271 -170.9502 73.8616 0.088 179.9752 -179.8007 0.0865 0.6353 -179.8437 -178.8738 0.6473 -0.3294 179.7835 179.674 -0.2132 -0.7404 179.7386 179.0504 -0.4707 54.0755 173.8807 -65.9306 177.2358 -62.9589 57.2297 -65.6688 54.1365 174.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17753 LenP2D= 55562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.72D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00204 0.00295 0.00424 0.00437 0.00455 0.00486 0.00581 0.00897 0.01226 0.01367 0.01629 0.01795 0.02033 0.02063 0.02075 0.02092 0.02097 0.02106 0.02108 0.02111 0.02114 0.02117 0.02118 0.02120 0.02121 0.02121 0.02164 0.02233 0.02321 0.03122 0.03729 0.04099 0.04613 0.04969 0.05133 0.05255 0.05300 0.05396 0.05517 0.05626 0.05657 0.05823 0.06036 0.06811 0.06918 0.07150 0.07266 0.08723 0.09141 0.09394 0.11304 0.12688 0.13190 0.15171 0.15574 0.15853 0.15938 0.15991 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16015 0.16019 0.16034 0.16054 0.16113 0.16145 0.16322 0.17491 0.17944 0.18571 0.19090 0.19656 0.21589 0.21970 0.21993 0.22008 0.22015 0.22354 0.23508 0.23589 0.24008 0.24778 0.25209 0.25881 0.27959 0.28126 0.28613 0.29645 0.30053 0.30385 0.30838 0.31123 0.31362 0.32286 0.32341 0.32420 0.32548 0.32573 0.32725 0.32896 0.33275 0.33469 0.33485 0.33543 0.33588 0.33652 0.33755 0.33842 0.33974 0.34037 0.34243 0.34351 0.34416 0.34514 0.34709 0.34839 0.34962 0.34976 0.34994 0.35007 0.35024 0.35071 0.35632 0.41527 0.41670 0.41794 0.42060 0.43542 0.44779 0.45286 0.45508 0.45732 0.45898 0.45930 0.46118 0.46410 0.49635 0.88669 RFO step: Lambda=-6.52571156D-08. 1 2 0.00113819 0.00000077 0.00000064 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.91396 2.63640 2.36616 2.80697 2.79354 2.79009 2.97319 2.91325 2.91676 2.93852 2.92271 2.08500 2.11173 2.09008 2.68245 2.67865 2.67746 2.68502 2.08615 2.08576 2.08718 2.66730 2.06948 2.66877 2.06518 2.67051 2.06514 2.66500 2.07019 2.08798 2.08361 2.11896 2.08903 2.11785 2.08692 2.88159 2.67173 2.07079 2.66938 2.07058 2.67028 2.07122 2.67245 2.07080 2.90980 2.08818 2.09525 2.07079 2.07090 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2.66881 2.06518 2.67054 2.06512 2.66497 2.07019 2.08801 2.08360 2.11893 2.08905 2.11785 2.08693 2.88162 2.67174 2.07079 2.66936 2.07058 2.67026 2.07123 2.67248 2.07081 2.90973 2.08821 2.09526 2.07079 2.07091 2.08413 2.08681 2.08682 2.12463 1.96832 1.96599 1.94622 1.90871 1.79601 1.84312 1.93585 2.00419 1.96092 1.95997 1.97628 1.85356 1.90351 1.87413 1.89193 1.94449 1.93900 1.88653 1.92857 1.89787 1.86466 2.09122 2.12343 2.06734 2.14876 2.06800 2.06402 1.87850 1.96713 1.94476 1.89849 1.88459 1.88829 2.10981 2.08832 2.08498 2.10795 2.10222 2.07283 2.10686 2.08142 2.09465 2.11368 2.08176 2.08775 1.91377 1.93155 1.96680 1.88652 1.88636 1.87644 1.91193 1.98193 1.91709 1.87914 1.88525 1.88579 2.18585 1.90912 2.18814 2.09927 2.08668 2.09721 2.10230 2.08570 2.09512 2.10198 2.08629 2.09491 2.09591 2.09038 2.09689 1.96777 1.89730 1.86431 1.95351 1.92793 1.84698 2.08107 2.10076 2.10134 2.08227 2.10031 2.10058 1.93119 1.92670 1.94023 1.89764 1.87611 1.89044 1.05707 3.11569 -1.10846 -0.13863 2.98998 1.38434 -0.77416 -2.81467 -2.67699 1.44769 -0.59281 -3.02070 -0.94112 1.16058 1.03022 3.10979 -1.07169 3.05845 -1.12330 0.99039 -0.99121 1.11022 -3.05927 0.90098 3.06639 -1.14258 -1.06795 1.09747 -3.11150 2.96872 -1.14905 0.92516 2.75944 -0.43557 -1.48433 1.60385 0.78522 -2.40979 1.83245 -1.23335 -0.27178 2.94561 -2.50573 0.71165 -2.86594 -0.70153 1.33982 1.21194 -2.90684 -0.86549 -0.83470 1.32970 -2.91213 3.11835 1.02501 -1.10175 -0.96891 -3.06225 1.09417 1.06642 -1.02692 3.12950 3.08402 -0.07147 -0.00587 3.12183 -3.08956 0.07615 -0.00068 -3.11815 -3.08967 0.03137 -0.02371 3.09733 3.08478 -0.05511 0.01525 -3.12463 0.00620 3.14099 -3.12152 0.01326 0.01478 -3.13919 -3.10660 0.02262 0.00695 -3.13261 3.12424 -0.01532 0.00231 -3.14077 -3.14100 -0.00090 2.82559 0.64893 -1.33677 -0.32900 -2.50566 1.79183 0.00011 3.13575 -3.13463 0.00100 0.00323 3.13841 -3.12592 0.00926 -0.00663 3.14092 3.13292 -0.00271 -0.01165 3.13635 3.13143 -0.00375 0.95430 3.05579 -1.12903 3.09990 -1.08180 1.01657 -1.13004 0.97145 3.06982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.005807 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481850e-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 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 4 16 16 6 14 15 5 7 8 6 9 25 26 27 10 12 11 13 28 29 30 17 31 18 32 19 33 20 34 35 36 37 38 39 40 21 22 41 23 42 22 43 23 44 24 45 46 47 48 49 50 51 1.542 1.3951 1.2521 1.4854 1.4783 1.4765 1.5733 1.5416 1.5435 1.555 1.5466 1.1033 1.1175 1.106 1.4195 1.4175 1.4169 1.4208 1.1039 1.1037 1.1045 1.4115 1.0951 1.4123 1.0928 1.4132 1.0928 1.4103 1.0955 1.1049 1.1026 1.1213 1.1055 1.1207 1.1044 1.5249 1.4138 1.0958 1.4126 1.0957 1.4131 1.096 1.4142 1.0958 1.5398 1.105 1.1088 1.0958 1.0959 1.1029 1.1043 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 6 6 14 1 1 1 5 5 7 4 4 4 6 6 9 3 3 3 5 5 26 4 4 10 4 4 11 5 5 5 28 28 29 7 7 17 8 8 18 7 7 19 8 8 20 3 3 3 35 35 36 3 3 3 38 38 39 1 1 2 10 10 22 11 11 23 12 12 22 13 13 23 16 16 16 24 24 45 17 17 19 18 18 20 21 21 21 49 49 50 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 14 15 15 5 7 8 7 8 8 6 9 25 9 25 25 5 26 27 26 27 27 10 12 12 11 13 13 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 21 21 22 41 41 23 42 42 22 43 43 23 44 44 24 45 46 45 46 46 19 47 47 20 48 48 49 50 51 50 51 51 121.7398 112.774 112.6333 111.506 109.3564 102.8926 105.6114 110.9125 114.8392 112.3546 112.285 113.2316 106.1973 109.0704 107.3899 108.4003 111.42 111.0952 108.0863 110.4984 108.7403 106.833 119.8218 121.6591 118.4503 123.1103 118.4923 118.2595 107.6357 112.7054 111.4228 108.7814 107.9694 108.195 120.8827 119.6551 119.4575 120.7768 120.4506 118.7624 120.7142 119.2553 120.0161 121.1051 119.2789 119.6159 109.6502 110.6736 112.6891 108.0902 108.0818 107.5078 109.5437 113.5531 109.8394 107.6682 108.0203 108.0495 125.2398 109.389 125.3666 120.2797 119.5555 120.1637 120.4534 119.5005 120.0423 120.4347 119.535 120.0301 120.0872 119.768 120.1447 112.7368 108.7113 106.8142 111.9303 110.4577 105.8338 119.2364 120.3657 120.397 119.3044 120.3392 120.3554 110.6386 110.3949 111.1711 108.7275 107.4989 108.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 4 4 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 9 9 9 25 25 25 4 4 4 6 6 6 25 25 25 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 1 1 1 2 2 2 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 16 16 16 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 4 4 16 16 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 7 8 2 21 5 26 27 5 26 27 35 36 37 35 36 37 38 39 40 38 39 40 6 9 25 6 9 25 6 9 25 10 12 10 12 10 12 11 13 11 13 11 13 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 24 45 46 24 45 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 49 50 51 49 50 51 49 50 60.588 178.5264 -63.4992 -7.9483 171.2977 79.3322 -44.3456 -161.25 -153.3803 82.9419 -33.9625 -173.1166 -53.9634 66.4525 59.0021 178.1553 -61.4287 175.2455 -64.3521 56.7524 -56.7976 63.6048 -175.2907 51.6361 175.7042 -65.454 -61.157 62.9111 -178.2471 170.1209 -65.811 53.0308 158.155 -24.9082 -85.0079 91.9289 45.0363 -138.0269 104.9562 -70.6962 -15.6119 168.7358 -143.6112 40.7364 -164.1955 -40.1798 76.7758 69.4542 -166.53 -49.5744 -47.8201 76.1957 -166.8487 178.6355 58.6861 -63.1691 -55.5593 -175.5086 62.6361 61.0733 -58.8761 179.2687 176.6983 -4.0958 -0.3363 178.8696 -177.0177 4.3636 -0.0402 -178.659 -177.0152 1.8098 -1.3533 177.4718 176.7354 -3.1673 0.8695 -179.0332 0.3561 179.9656 -178.8513 0.7582 0.8448 -179.8648 -177.9998 1.2907 0.4003 -179.4837 179.0086 -0.8754 0.1321 -179.9564 -179.9655 -0.054 161.8133 37.0993 -76.6848 -18.942 -143.656 102.56 0.0062 179.6662 -179.601 0.0591 0.1825 179.8159 -179.1041 0.5293 -0.3808 179.9592 179.5026 -0.1573 -0.6644 179.7023 179.4244 -0.2089 54.5777 174.9798 -64.7916 177.5123 -62.0855 58.143 -64.8342 55.5679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,9,14,15,21,22,23,17,19,18,20,10,12,11,13,6,5,7,8,16,4,3,2,1/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:51OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s16;s17s19;s18s20;s21;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2568859 0.2233644 0.1723387 -9.91025 -9.90948 -9.90935 -9.90671 -9.90165 -9.90140 -9.90134 -9.90103 -9.89996 -9.89981 -9.89940 -9.89910 -9.89843 -9.89752 -9.89726 -9.89711 -9.89329 -9.88878 -9.86601 -1.02410 -0.94650 -0.82158 -0.79451 -0.77941 -0.74456 -0.71239 -0.68976 -0.68027 -0.67738 -0.67221 -0.63313 -0.62474 -0.61417 -0.58451 -0.55753 -0.55503 -0.54449 -0.53577 -0.52537 -0.50746 -0.48310 -0.47398 -0.45496 -0.44237 -0.43056 -0.42233 -0.41854 -0.40705 -0.40287 -0.40126 -0.39719 -0.39204 -0.38693 -0.38300 -0.37853 -0.37438 -0.37191 -0.36318 -0.36018 -0.34780 -0.33930 -0.33515 -0.32912 -0.32517 -0.32340 -0.31972 -0.31549 -0.31304 -0.30772 -0.30435 -0.30357 -0.29978 -0.29381 -0.28561 -0.27512 -0.27384 -0.25383 -0.22954 -0.22834 -0.22405 -0.22006 -0.21586 -0.15658 -0.04324 -0.04041 -0.03568 -0.03270 -0.02441 0.06713 0.07157 0.08459 0.08915 0.09558 0.09771 0.10129 0.11137 0.11524 0.11813 0.12403 0.12833 0.13161 0.13647 0.13826 0.13890 0.14179 0.14537 0.15021 0.15170 0.15311 0.15786 0.16187 0.16864 0.17294 0.17592 0.18115 0.18579 0.18928 0.19122 0.19940 0.20139 0.20311 0.21041 0.21356 0.21760 0.21978 0.22245 0.22370 0.23252 0.23428 0.24770 0.25159 0.25325 0.25640 0.26071 0.26755 0.26899 0.27436 0.28434 0.28797 0.28928 0.29421 0.29689 0.30976 0.31445 0.31981 0.32127 0.32936 0.33358 0.33644 0.34582 0.34728 0.35889 0.36015 0.36428 0.36804 0.37238 0.37468 0.37835 0.38181 0.38414 0.38776 0.39808 0.39863 0.40959 0.41216 0.41723 0.42205 0.42636 0.43528 0.43824 0.44233 0.44554 0.45740 0.46263 0.47465 0.47697 0.48828 0.49351 0.50240 0.51472 0.51881 0.52335 0.53835 0.54600 0.56065 0.56688 0.57617 0.59009 0.60383 0.61325 0.61820 0.62492 0.63476 0.63981 0.64328 0.65213 0.66156 0.66982 0.67418 0.68993 0.69189 0.71077 0.72305 0.73623 0.74774 0.76317 0.79082 0.81066 0.81819 0.84034 0.85861 0.87605 0.89107 0.90104 0.90927 0.91734 0.92333 0.93654 0.95589 0.96225 0.96498 0.97708 0.98716 0.98995 1.00216 1.01833 1.03485 1.03672 1.06074 1.06613 1.06852 1.07488 1.08672 1.09842 1.10988 1.11137 1.12354 1.13750 1.14374 1.14992 1.16240 1.16912 1.18049 1.19066 1.19383 1.21091 1.21410 1.22543 1.25050 1.26066 1.28636 1.30612 1.31624 1.34710 1.38172 1.39518 1.40159 1.42638 1.47288 1.51501 1.54882 1.56541 1.57613 1.78355 1.86431 22.32687 22.40675 22.41211 22.54124 22.56161 22.56735 22.57272 22.57777 22.58626 22.60054 22.62235 22.65486 22.66521 22.67217 22.69089 22.70288 22.70966 22.73688 22.76569 22.81121 22.81283 31.55519 41.58130 41.60833 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 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.2801 0.6665 1.8201 1.9584 -135.7430 -139.8115 -139.3895 -0.6617 -6.2863 0.3366 2.5717 -1.4968 -1.0749 -0.6617 -6.2863 0.3366 55.5455 49.2634 45.9552 38.3196 -4.1316 6.7110 14.3549 -10.1386 16.2599 8.3980 -4298.1594 -3575.9070 -1985.4210 -118.4268 127.9967 15.8332 -27.8843 76.8913 -60.5175 -1321.2649 -1121.8818 -838.0782 -11.0932 -6.0468 -16.9737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,9,14,15,21,22,23,17,19,18,20,10,12,11,13,6,5,7,8,16,4,3,2,1/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:51OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s16;s17s19;s18s20;s21;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381047 0.2208136 0.1650676 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= 284 284 284 284 285 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17659 LenP2D= 54884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.08D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 283 283 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.75798867519 -1019.83932701768 -0.081338342496 -1020.06895006385 -0.229623046171 -1019.10025724870 0.968692815158 -1020.13743082339 -1.037173574699 -1020.23248081328 -0.095049989885 -1020.23483438402 -0.002353570741 -1020.23503785932 -0.000203475304 -1020.23508700158 -0.000049142256 -1020.23509522217 -0.000008220593 -1020.23535359963 -0.000258377454 -1020.23536072668 -0.000007127049 -1020.23535921863 0.000001508050 -1020.23536098256 -0.000001763933 -1020.23536102604 -0.000000043482 -1020.23536102774 -0.000000001703 -1020.23536102805 -0.000000000309 -1020.23536102810 -0.000000000052 -1020.23536102810 0.000000000003 -1020.23536103 19 1.015996723803e+03 -6.740617642215e+03 2.521442886746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10205313e-01 2.62203319e-01 7.16084016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003569707 0.008100628 0.016810959 -0.018036337 -0.044823450 -0.047841820 -0.005742399 0.003926613 0.017585989 -0.001152314 0.000072659 -0.000977178 -0.002815797 -0.008832854 -0.004015182 -0.001455636 -0.000449347 -0.010398617 -0.000113409 -0.007119952 -0.005218019 -0.002781965 0.006113777 -0.004421807 -0.005232929 0.002109033 -0.008393892 0.002175116 -0.000911623 -0.006696616 -0.009238348 -0.003449306 -0.006323845 -0.006489907 -0.002941528 0.006427983 0.002531276 0.004538022 0.006721665 0.009672860 -0.000093837 -0.018766128 0.005981674 -0.002276668 -0.016684533 0.016752741 0.029781570 0.048189284 0.005330363 0.005526630 -0.005812008 -0.002153575 -0.006378865 -0.005931569 -0.003363864 0.002801219 0.007291383 0.007438138 0.001456642 0.005146706 0.005861165 -0.002824626 0.010503302 0.002647317 0.010120599 0.003383102 0.008482090 -0.005619687 -0.003656621 -0.008189845 -0.009236772 0.002455088 0.003036468 0.017589175 0.004833807 -0.004644306 -0.001560942 0.001892862 -0.001507557 -0.003331864 -0.001737145 -0.002623084 -0.001353815 -0.000059522 0.005425482 -0.002657901 -0.002794096 0.001614113 0.005346394 0.002415077 0.001480838 -0.000966598 -0.001800398 0.003236810 0.000415813 -0.001164520 0.000604345 -0.000301367 0.000068075 -0.000142339 0.002140567 0.000804197 -0.003421975 -0.000669542 -0.000836998 -0.004864938 0.001503418 0.001223422 -0.003428979 0.001844606 0.011910324 -0.002308066 -0.001431068 -0.000527944 -0.001440166 -0.001152288 0.011179588 0.000919264 0.002270564 0.000512349 0.002998093 0.002747538 -0.002684945 -0.000524278 -0.003424341 -0.003196528 -0.001865289 0.001598761 0.004466523 0.004540464 0.000779241 0.002217110 -0.000707534 -0.002839429 -0.006365433 -0.002816606 0.000280444 -0.001941072 0.001374074 0.004949791 0.001866495 0.004279470 -0.002697470 -0.001663591 0.000423855 -0.001716825 -0.002161852 -0.000270087 -0.001508777 0.004900557 -0.003044195 0.004557039 -0.000733970 0.048189284 0.009005581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.25172166714 -1020.25174439638 -0.000022729237 -1020.25174435821 0.000000038164 -1020.25174452182 -0.000000163606 -1020.25174452506 -0.000000003242 -1020.25174452755 -0.000000002493 -1020.25174452766 -0.000000000109 -1020.25174452769 -0.000000000026 -1020.25174452767 0.000000000023 -1020.25174453 9 1.014945200480e+03 -6.663702377994e+03 2.483677659009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 V V V V V V V V V V -18.797273 -18.754849 -13.981915 -10.023793 -9.980224 -9.916650 -9.915728 -9.911599 -9.908976 -9.906676 -9.906560 -9.906156 -9.906055 -9.904829 -9.904296 -9.904113 -9.903858 -9.903269 -9.902838 -9.902388 -9.900693 -9.899361 -9.886836 -9.870076 -0.996053 -0.924252 -0.827409 -0.787534 -0.772891 -0.737539 -0.705421 -0.687546 -0.676383 -0.673599 -0.669765 -0.627212 -0.626651 -0.614383 -0.582424 -0.555656 -0.550933 -0.540825 -0.536040 -0.520442 -0.504853 -0.479772 -0.469243 -0.450167 -0.437288 -0.427702 -0.420228 -0.417420 -0.407531 -0.404354 -0.399831 -0.395736 -0.390924 -0.385569 -0.380012 -0.373747 -0.371995 -0.368460 -0.363368 -0.351471 -0.344063 -0.336918 -0.334536 -0.324799 -0.322594 -0.320757 -0.318073 -0.316982 -0.314488 -0.307733 -0.305768 -0.304921 -0.300750 -0.295070 -0.286303 -0.277679 -0.276080 -0.252916 -0.228594 -0.227185 -0.223771 -0.218873 -0.212790 -0.152910 -0.049420 -0.044117 -0.040217 -0.038152 -0.029185 0.049144 0.072809 0.086687 0.088714 0.089856 0.094732 0.101901 0.108347 0.113784 0.116936 0.121177 0.127656 0.131539 0.133671 0.134422 0.137596 0.138262 0.140786 0.144187 0.145211 0.152820 0.158893 0.162954 0.167791 0.168391 0.172905 0.176387 0.182395 0.185136 0.187116 0.191953 0.194675 0.198052 0.201056 0.204377 0.210586 0.214363 0.215753 0.218348 0.228328 0.231502 0.243248 0.245942 0.249551 0.252311 0.258436 0.262375 0.267911 0.271809 0.279292 0.282764 0.286454 0.290576 0.291714 0.299068 0.308632 0.312130 0.313057 0.320408 0.329005 0.333854 0.336678 0.345546 0.348897 0.354404 0.355806 0.362742 0.365358 0.369389 0.370516 0.374297 0.382010 0.384416 0.388116 0.391623 0.392683 0.404135 0.406633 0.410099 0.422550 0.427209 0.428857 0.429514 0.437471 0.445323 0.452370 0.466170 0.466837 0.477250 0.484967 0.493879 0.499389 0.502353 0.510329 0.523578 0.535172 0.546598 0.556506 0.581692 0.585234 0.593497 0.600401 0.611203 0.614443 0.625277 0.627328 0.637803 0.644101 0.656874 0.658530 0.665941 0.678652 0.686079 0.701226 0.708857 0.722246 0.735997 0.752871 0.778610 0.788343 0.816668 0.840366 0.854570 0.872322 0.882681 0.891396 0.908979 0.915304 0.919359 0.934095 0.944348 0.947288 0.958694 0.970200 0.976981 0.989149 1.007619 1.012598 1.018273 1.032918 1.041407 1.050552 1.059774 1.061195 1.081392 1.085315 1.094038 1.105045 1.117868 1.123996 1.129838 1.137991 1.141970 1.155744 1.165990 1.175968 1.189137 1.200114 1.204879 1.209172 1.240896 1.257875 1.276443 1.287408 1.323034 1.332350 1.369566 1.376925 1.392627 1.409514 1.462487 1.506124 1.537561 1.548189 1.562510 1.762565 1.839922 22.320489 22.396786 22.402328 22.536558 22.553537 22.559847 22.565844 22.573787 22.578890 22.593596 22.609352 22.648738 22.653277 22.658068 22.685359 22.693181 22.699047 22.727822 22.750990 22.788678 22.793075 31.552027 41.567953 41.593423 29.114680 29.116387 22.049944 15.957410 15.959087 15.953813 15.954077 15.956431 15.957461 15.955652 15.955818 15.955281 15.956081 15.955458 15.953986 15.955189 15.957720 15.953993 15.954001 15.954201 15.956912 15.957446 15.957677 15.955873 2.480468 2.776172 1.737370 1.507920 1.492858 1.509897 1.454901 1.503607 1.600637 1.609081 1.642127 1.437549 1.612267 1.425228 1.517350 1.397901 1.453229 1.492372 1.510762 1.586775 1.499275 1.348796 1.040539 1.261088 1.347180 1.203820 1.118947 1.313821 1.199456 1.282592 1.668529 1.542319 1.400610 1.252669 1.297621 1.137714 1.229337 1.221026 1.315224 1.326864 1.294321 1.247337 1.213548 1.105475 1.172193 1.273954 1.072924 1.263572 1.159438 1.363214 1.382433 1.354776 1.303731 1.394816 1.481362 1.645153 1.547013 2.095917 1.383088 1.419126 1.218923 1.400802 1.894780 1.674228 1.653652 1.670188 1.458657 1.789128 1.478411 2.220786 1.149174 1.172290 1.163972 1.430708 1.459906 1.228040 1.356867 1.341687 1.231769 1.320433 1.213673 1.183197 1.197061 1.232704 1.227506 1.242200 1.292344 1.410710 1.223644 1.675660 1.287012 1.163777 1.248045 0.968880 1.293880 1.124354 1.407338 1.239300 1.197983 1.553652 1.366985 1.309999 1.496786 1.473218 1.124640 1.445529 1.446544 1.396628 1.206701 1.179204 1.351262 1.289498 1.282516 1.379537 1.311537 1.353721 1.597818 1.420155 1.497437 1.455811 1.535390 1.485459 1.401425 1.427129 1.490670 1.672807 1.506848 1.444106 1.356030 1.628695 1.471021 1.552093 1.826827 1.942561 1.617513 1.642297 1.481952 1.725417 1.754793 1.869447 1.999735 2.079551 2.193310 2.095467 2.264214 1.741705 1.764431 2.081933 1.895995 2.038237 2.074174 1.939123 1.982349 2.124351 1.827855 2.168744 2.108623 2.441736 2.294149 2.169585 2.280024 2.245696 2.242070 2.129590 2.048340 1.927010 2.017266 1.933344 1.926356 2.183673 1.991861 1.903343 2.791393 2.165070 2.805171 2.664502 2.283841 2.000268 2.143790 1.963762 2.152275 1.914810 2.391400 2.398747 2.754244 2.691557 2.575285 2.429507 2.512983 2.510367 2.628805 2.768873 2.862477 2.868538 2.845748 2.925341 2.907939 2.864652 2.854344 2.907873 2.915377 2.960472 2.891191 2.895908 2.850834 2.815603 2.905299 2.918843 2.825146 2.740890 2.877382 2.918334 2.972154 2.744810 2.669453 2.747162 2.677225 2.680757 2.770772 2.671862 2.654907 2.620095 2.586953 2.640685 2.685942 2.731214 2.732767 2.713183 2.682113 2.810397 2.832892 2.711783 2.872812 2.845791 2.853162 3.109901 3.064613 3.022605 2.946797 3.188418 3.150461 3.620966 2.982500 3.243377 5.129422 5.499648 57.407750 57.407308 57.404542 57.401273 57.402893 57.402777 57.405873 57.403887 57.409302 57.404405 57.397136 57.383502 57.388046 57.398816 57.398156 57.402441 57.400261 57.392567 57.396417 57.379879 57.386725 80.071055 105.843634 105.840960 1.014945200480D+03 PT16956.500S Thu Nov 2 13:53:31 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 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 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85920 0.94454 0.93720 1.21142 1.06577 1.13046 0.43185 0.23900 0.36342 1.13251 0.85915 0.97226 0.87135 1.04085 1.18888 1.15202 0.38392 0.37159 0.27889 1.15939 0.83093 0.82972 0.74239 0.91550 0.89465 1.19929 0.09473 0.02012 0.40535 1.17457 0.81348 0.73635 0.67132 0.88858 0.84791 0.74018 0.00106 0.00344 -0.01658 1.17431 0.81394 0.71952 0.61713 0.83939 0.93031 0.84941 0.02772 0.13895 0.00293 1.17434 0.81407 0.72629 0.67797 0.81479 0.93172 0.87848 0.03624 0.18305 0.16015 1.17437 0.81383 0.74685 0.47138 0.83330 0.87527 0.88069 0.05973 -0.06509 -0.06851 1.17437 0.81384 0.74831 0.43837 0.88222 0.84077 0.86784 -0.13932 0.04706 -0.06887 1.17422 0.81425 0.71987 0.73534 0.93479 0.90559 0.87520 0.22407 0.21156 0.17910 1.17437 0.81397 0.75226 0.54497 0.82504 0.90578 0.88692 0.18844 0.01871 0.24610 1.17438 0.81396 0.75413 0.55803 0.92990 0.82534 0.85916 0.12901 0.13577 0.20140 1.17438 0.81399 0.75153 0.55989 0.82996 0.90625 0.87997 0.23397 0.05151 0.17837 1.17438 0.81397 0.75244 0.55569 0.90033 0.84441 0.87019 0.03622 0.18028 0.23288 1.17429 0.81431 0.73333 0.69803 0.92847 0.82093 0.92591 0.21221 0.11169 0.21420 1.17431 0.81432 0.73491 0.68380 0.87005 0.87080 0.93022 0.16476 0.16165 0.21822 1.17468 0.81394 0.81089 0.25220 0.72109 0.77939 0.92385 0.12863 0.07058 0.02139 1.17440 0.81412 0.75316 0.53943 0.82965 0.90344 0.87562 0.20989 0.07842 0.08046 1.17440 0.81409 0.75254 0.54306 0.89966 0.84070 0.86928 -0.01415 0.20284 0.17934 1.17441 0.81411 0.75293 0.53675 0.82182 0.89819 0.88592 0.15346 0.04136 0.16456 1.17440 0.81412 0.75284 0.54052 0.91840 0.82998 0.86125 0.14698 0.10892 0.10440 1.17424 0.81421 0.72578 0.64643 0.91586 0.90861 0.85861 0.17025 0.13134 0.14497 1.17442 0.81415 0.75457 0.54433 0.81919 0.91522 0.86871 0.14441 0.15052 0.06008 1.17443 0.81414 0.75566 0.54462 0.91433 0.83297 0.85314 0.10655 0.16647 0.08361 1.17424 0.81442 0.72504 0.68191 0.89843 0.88166 0.92841 0.18581 0.16516 0.20911 0.51438 0.22829 0.51333 0.28724 0.51568 0.26301 0.50573 0.23808 0.51320 0.25987 0.51212 0.25519 0.51588 0.22278 0.51796 0.23224 0.51419 0.22529 0.51503 0.22354 0.51357 0.26705 0.51358 0.23790 0.50834 0.31139 0.51333 0.26723 0.50929 0.30638 0.51411 0.25739 0.51632 0.25542 0.51630 0.25693 0.51635 0.25881 0.51634 0.25718 0.50853 0.25620 0.50588 0.25116 0.51596 0.25563 0.51593 0.25544 0.50801 0.25174 0.51075 0.27445 0.50989 0.27099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.315285 -0.251410 -0.092067 0.139681 -0.113624 -0.397103 0.278165 0.395407 -0.773973 -0.356569 -0.381084 -0.379830 -0.360770 -0.633352 -0.623035 0.303348 -0.258595 -0.261757 -0.243511 -0.251814 -0.490308 -0.245597 -0.245917 -0.664180 0.257331 0.199429 0.221313 0.256186 0.226929 0.232681 0.261334 0.249795 0.260525 0.261423 0.219381 0.248520 0.180270 0.219445 0.184332 0.228498 0.228259 0.226765 0.224837 0.226486 0.235273 0.242956 0.228411 0.228634 0.240248 0.214793 0.219123 0.00000 1.14261873e-01 3.72909378e-01 5.90678405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2904 0.9478 1.5014 1.7991 -134.8909 -140.9538 -138.1254 -2.1757 -4.7999 0.7065 3.0991 -2.9638 -0.1354 -2.1757 -4.7999 0.7065 52.0490 56.5154 37.8756 43.5069 -7.6283 2.9355 14.7486 -15.0830 15.9149 5.6704 -4321.1294 -3954.0804 -2013.1389 -74.7889 94.2839 71.6840 94.3358 4.6014 50.3092 -1376.1265 -1113.7416 -910.0251 17.2908 -34.3616 -1.6529 0 -1020.2517445 4.065E-9 1.276E-5 2.3041316,-2.203489,-0.1006425,-1.6175866,-3.5686072,0.5252327 C01 [X(C21H27N1O2)] 0.1142619 0.3729094 0.5906784 @ 0.000005092 -0.000049642 0.000022467 -0.000008751 -0.000004175 -0.000025103 0.000006406 -0.000003522 -0.000001050 0.000007818 0.000007314 -0.000008954 0.000046197 -0.000018726 -0.000011564 -0.000034825 0.000030015 0.000006599 0.000009323 0.000019790 0.000005898 -0.000046461 -0.000007746 -0.000005698 -0.000017309 0.000021829 0.000026090 0.000013972 0.000007516 0.000004192 -0.000010187 0.000001930 0.000003013 -0.000004467 -0.000009369 0.000001144 0.000031202 -0.000008969 0.000019622 0.000005813 -0.000003385 0.000002686 0.000009690 -0.000004147 -0.000012252 -0.000000459 0.000031088 -0.000007922 0.000010908 -0.000004271 -0.000001512 0.000014966 -0.000011146 -0.000002406 0.000003777 0.000014326 0.000009111 -0.000004811 0.000011914 0.000014675 -0.000018248 -0.000024475 0.000003561 -0.000001090 0.000000438 0.000014153 -0.000005684 -0.000010880 -0.000002704 0.000003631 0.000016627 0.000002471 -0.000022685 0.000008017 -0.000005225 -0.000000121 0.000000016 -0.000023006 0.000006220 -0.000008001 0.000001828 0.000000927 -0.000011603 -0.000008092 0.000011243 -0.000005251 -0.000009344 0.000012610 -0.000013821 -0.000000776 0.000002338 -0.000007032 0.000011902 0.000006001 0.000002860 0.000005018 0.000007084 0.000008807 -0.000000109 -0.000008081 -0.000004603 0.000004510 -0.000001831 0.000003720 -0.000014873 0.000010116 0.000012317 -0.000009677 -0.000006879 0.000010283 -0.000014442 -0.000002122 0.000011789 -0.000009566 -0.000003179 0.000007559 -0.000003028 -0.000001278 0.000008208 -0.000007234 0.000007152 0.000003673 0.000010362 0.000004095 -0.000003529 0.000002320 -0.000002359 0.000001062 0.000003574 0.000002369 -0.000010493 0.000008919 -0.000000780 -0.000002857 0.000006258 -0.000007951 0.000003380 -0.000000514 0.000005304 0.000000442 0.000005373 0.000002702 -0.000006144 0.000007784 -0.000015776 -0.000013873 0.000004533 -0.000014914 0.000004228 -0.000000572 -0.000006707 -0.000001490 -0.000022438 298.2301999999998 AuxInfo=1/0/N:24,9,14,15,21,22,23,17,19,18,20,10,12,11,13,6,5,7,8,16,4,3,2,1/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:51OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s16;s17s19;s18s20;s21;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000199366 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,9,14,15,21,22,23,17,19,18,20,10,12,11,13,6,5,7,8,16,4,3,2,1/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:51OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s16;s17s19;s18s20;s21;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2986.inp" -scrdir="/scratch/" chk=000199366-Freq.chk nprocshared=4 mem=3GB #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 000199366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000060 0.070537 0.024202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2144.8277465574 294 684 294 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 51 51 51 1.00e+00 60 F C21H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,9,14,15,21,22,23,17,19,18,20,10,12,11,13,6,5,7,8,16,4,3,2,1/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,23.1/rA:51OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s16;s17s19;s18s20;s21;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381047 0.2208135 0.1650676 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= 19701 NPrTT= 99375 LenC2= 17659 LenP2D= 54884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.08D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 285 285 286 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.78133500207 -1019.93776975107 -0.156434749003 -1019.99517285301 -0.057403101944 -1019.30788945198 0.687283401032 -1020.18988325382 -0.881993801843 -1020.24614479504 -0.056261541218 -1020.25133191141 -0.005187116370 -1020.25149668925 -0.000164777843 -1020.25155812125 -0.000061431996 -1020.25156754116 -0.000009419906 -1020.25170890409 -0.000141362930 -1020.25171591041 -0.000007006328 -1020.25171356061 0.000002349804 -1020.25171622590 -0.000002665291 -1020.25171632644 -0.000000100536 -1020.25171632906 -0.000000002619 -1020.25171632923 -0.000000000174 -1020.25171632930 -0.000000000072 -1020.25171632924 0.000000000066 -1020.25171633 19 1.014945240489e+03 -6.663702165423e+03 2.483677462047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.44D+02 5.17D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 9.26D+01 1.40D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.87D-01 4.53D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.75D-05 5.73D-04. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.56D-08 1.14D-05. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.40D-12 8.78D-08. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.01D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 702 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.255 0.987 245.446 -12.969 24.434 211.691 395.142 10.385 418.943 -28.909 80.136 413.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12102.600S Thu Nov 2 14:47:53 2017 -18.79728 -18.75486 -13.98192 -10.02380 -9.98023 -9.91665 -9.91572 -9.91160 -9.90898 -9.90668 -9.90656 -9.90616 -9.90606 -9.90482 -9.90430 -9.90411 -9.90386 -9.90326 -9.90283 -9.90239 -9.90070 -9.89937 -9.88684 -9.87007 -0.99606 -0.92426 -0.82741 -0.78753 -0.77288 -0.73754 -0.70542 -0.68755 -0.67638 -0.67360 -0.66977 -0.62722 -0.62665 -0.61438 -0.58243 -0.55565 -0.55093 -0.54083 -0.53604 -0.52044 -0.50486 -0.47977 -0.46923 -0.45016 -0.43729 -0.42770 -0.42023 -0.41742 -0.40753 -0.40435 -0.39984 -0.39574 -0.39092 -0.38557 -0.38001 -0.37375 -0.37200 -0.36846 -0.36337 -0.35147 -0.34406 -0.33692 -0.33454 -0.32480 -0.32260 -0.32076 -0.31807 -0.31698 -0.31449 -0.30773 -0.30577 -0.30492 -0.30075 -0.29507 -0.28630 -0.27768 -0.27608 -0.25292 -0.22859 -0.22718 -0.22377 -0.21887 -0.21279 -0.15291 -0.04941 -0.04412 -0.04022 -0.03815 -0.02919 0.04914 0.07281 0.08669 0.08871 0.08986 0.09473 0.10191 0.10835 0.11378 0.11694 0.12117 0.12765 0.13153 0.13367 0.13442 0.13759 0.13826 0.14078 0.14419 0.14521 0.15282 0.15889 0.16296 0.16779 0.16839 0.17290 0.17638 0.18240 0.18513 0.18712 0.19195 0.19467 0.19805 0.20105 0.20437 0.21057 0.21437 0.21575 0.21835 0.22833 0.23151 0.24324 0.24594 0.24955 0.25230 0.25844 0.26237 0.26790 0.27181 0.27929 0.28276 0.28645 0.29058 0.29170 0.29906 0.30863 0.31213 0.31304 0.32041 0.32901 0.33385 0.33667 0.34554 0.34889 0.35441 0.35580 0.36274 0.36536 0.36938 0.37053 0.37431 0.38201 0.38442 0.38811 0.39161 0.39268 0.40410 0.40661 0.41008 0.42257 0.42724 0.42885 0.42952 0.43745 0.44531 0.45237 0.46616 0.46683 0.47725 0.48495 0.49388 0.49939 0.50237 0.51032 0.52358 0.53516 0.54659 0.55651 0.58170 0.58522 0.59352 0.60042 0.61122 0.61444 0.62528 0.62734 0.63781 0.64413 0.65691 0.65855 0.66596 0.67867 0.68612 0.70123 0.70886 0.72225 0.73600 0.75287 0.77860 0.78835 0.81667 0.84036 0.85457 0.87232 0.88268 0.89139 0.90897 0.91529 0.91935 0.93410 0.94434 0.94729 0.95869 0.97022 0.97698 0.98915 1.00761 1.01261 1.01826 1.03291 1.04140 1.05056 1.05978 1.06122 1.08138 1.08531 1.09404 1.10505 1.11785 1.12400 1.12984 1.13799 1.14198 1.15575 1.16598 1.17597 1.18915 1.20012 1.20487 1.20917 1.24090 1.25787 1.27645 1.28741 1.32304 1.33235 1.36956 1.37692 1.39263 1.40951 1.46248 1.50612 1.53755 1.54819 1.56251 1.76254 1.83992 22.32049 22.39679 22.40233 22.53656 22.55354 22.55985 22.56585 22.57379 22.57890 22.59360 22.60935 22.64874 22.65328 22.65807 22.68536 22.69318 22.69905 22.72782 22.75099 22.78868 22.79307 31.55202 41.56794 41.59342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.315334 -0.251409 -0.092014 0.139506 -0.113558 -0.397286 0.278039 0.395276 -0.773887 -0.356413 -0.380956 -0.379728 -0.360714 -0.633491 -0.623001 0.303494 -0.258569 -0.261809 -0.243548 -0.251831 -0.490401 -0.245590 -0.245926 -0.664171 0.257342 0.199448 0.221337 0.256174 0.226903 0.232667 0.261335 0.249789 0.260553 0.261428 0.219408 0.248581 0.180293 0.219441 0.184326 0.228495 0.228242 0.226785 0.224837 0.226486 0.235279 0.242958 0.228406 0.228648 0.240242 0.214795 0.219124 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 N C C C C C C C C C C C C C C C C C C C C C -0.315334 -0.251409 -0.092014 0.139506 0.143785 0.023499 0.278039 0.395276 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