Gaussian 09 GINC-KIMIK2064 CBGUSER 000258728 EM64L-G09RevD.01 21-Feb-2018 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:23,24,21,22,19,20,15,16,6,9,13,14,17,18,12,10,11,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:49OONCCCC3C3CC3C3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s3s6;s7;s8;s10s11;s3;s3;s7;s8;s2s13;s2s14;s10;s11;s15;s16;s19s21;s20s22;s4;s5;s6;s6;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6705.inp" -scrdir="/scratch/" chk=000258728.chk nprocshared=4 mem=3GB #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 000258728 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 45 17 18 9 13 14 5 7 8 25 6 26 9 27 28 10 15 11 16 29 30 12 19 12 20 31 32 17 33 34 18 35 36 21 37 22 38 39 40 41 42 23 43 24 44 23 46 24 47 48 49 1.4342 0.9778 1.4429 1.4425 1.5004 1.4999 1.5005 1.5602 1.5087 1.5094 1.1269 1.5332 1.1188 1.537 1.1062 1.1096 1.4065 1.4041 1.4061 1.4039 1.1103 1.1158 1.5029 1.4036 1.5035 1.4038 1.113 1.1145 1.5365 1.1109 1.112 1.5371 1.1114 1.1108 1.3957 1.091 1.3958 1.0897 1.1045 1.1034 1.1035 1.1044 1.396 1.0885 1.3957 1.0883 1.3987 1.0884 1.3989 1.0883 1.0884 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 5 17 9 9 13 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 9 9 27 4 4 10 4 4 11 3 3 3 6 6 29 7 7 12 8 8 12 10 10 10 11 11 31 3 3 3 17 17 33 3 3 3 18 18 35 7 7 21 8 8 22 2 2 2 13 13 39 2 2 2 14 14 41 10 10 23 11 11 24 15 15 23 16 16 24 19 19 21 20 20 22 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 18 13 14 14 7 8 25 8 25 25 4 6 26 6 26 26 9 27 28 27 28 28 10 15 15 11 16 16 6 29 30 29 30 30 12 19 19 12 20 20 11 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 21 37 37 22 38 38 13 39 40 39 40 40 14 41 42 41 42 42 23 43 43 24 44 44 23 46 46 24 47 47 21 48 48 22 49 49 111.2977 112.235 111.3556 110.5913 109.7767 112.2307 109.5405 105.9563 113.0615 107.5489 108.1541 108.8059 110.72 101.8824 113.645 110.1056 111.031 111.0073 110.5382 109.1358 109.7409 110.4151 105.8793 121.4083 119.1813 119.4097 121.3302 119.1691 119.4999 109.9552 113.1363 108.318 109.8596 108.5431 106.8767 121.0262 119.7106 119.2631 121.0924 119.7064 119.1992 113.8152 109.6732 109.0289 109.6761 109.0564 105.2324 108.5722 113.0002 108.1979 109.8276 109.7643 107.4345 108.5566 108.2728 113.0521 109.6426 109.7897 107.4787 120.5751 119.6649 119.7579 120.4852 119.8739 119.6407 110.5317 108.9591 102.4249 111.7088 112.3323 110.4679 110.6874 102.4243 108.917 112.2666 111.6647 110.4709 120.4233 119.9487 119.6274 120.3798 119.9678 119.6522 119.9231 119.9992 120.0768 119.9561 119.9686 120.0752 119.9452 119.9858 120.0676 119.972 119.9924 120.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 D142 D143 D144 45 45 45 18 18 18 17 17 17 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 8 8 8 25 25 25 5 5 8 8 25 25 5 5 7 7 25 25 1 1 1 4 4 4 26 26 26 5 5 5 27 27 27 28 28 28 4 4 15 15 4 4 10 10 4 4 16 16 4 4 11 11 7 7 7 19 19 19 7 7 12 12 8 8 8 20 20 20 8 8 12 12 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 7 7 37 37 8 8 38 38 10 10 43 43 11 11 44 44 15 15 46 46 16 16 47 47 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 17 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 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 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 6 26 13 39 40 14 41 42 6 29 30 6 29 30 17 33 34 17 33 34 18 35 36 18 35 36 1 6 26 1 6 26 1 6 26 10 15 10 15 10 15 11 16 11 16 11 16 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 12 19 12 19 21 37 21 37 12 20 12 20 22 38 22 38 11 31 32 11 31 32 23 43 23 43 10 31 32 10 31 32 24 44 24 44 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 -71.5929 53.9844 172.1281 58.5157 -64.5972 178.3832 -58.3908 -178.2544 64.7407 75.3428 -47.8985 -166.1938 -162.3136 74.445 -43.8503 -177.9356 59.9675 -58.8598 59.2522 -62.8446 178.3281 177.7037 58.7396 -60.2244 -59.0337 -177.9977 63.0382 68.8856 -54.9702 179.7581 -164.6662 71.4781 -53.7937 -48.221 -172.0767 62.6515 101.4542 -78.8544 -23.0679 156.6236 -142.3955 37.296 -103.3102 76.3546 22.6647 -157.6706 141.6429 -38.6924 66.3958 -55.626 -171.6831 -170.7941 67.1841 -48.873 -46.0179 -168.0396 75.9032 70.5177 -164.3409 -47.8069 -166.9972 -41.8558 74.6782 -50.6542 74.4872 -168.9788 0.7834 -179.1014 -178.9073 1.2079 179.0495 -1.4799 -1.2528 178.2178 -0.0108 179.4766 -179.6744 -0.187 -179.3671 0.4569 0.3038 -179.8721 22.1403 145.4152 -99.8476 -157.9744 -34.6996 80.0377 -0.3594 179.9293 179.7538 0.0425 -22.5378 -145.8111 99.4349 157.9721 34.6989 -80.0551 -0.0491 179.7556 179.4481 -0.7472 -58.1365 63.3648 -171.8543 65.8727 -172.626 -47.845 -176.2233 -54.722 70.0589 57.7943 171.5679 -63.7317 175.8928 -70.3336 54.3668 -66.2446 47.529 172.2293 0.4359 -179.9239 -179.0342 0.6061 -0.183 179.9098 179.9925 0.0853 -0.4639 179.9682 179.2483 -0.3197 0.1715 179.9741 -179.6339 0.1688 0.4274 179.995 -179.2125 0.3551 -0.0557 -179.8582 179.8514 0.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16691 LenP2D= 52402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.01D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00319 0.00457 0.00536 0.00596 0.00749 0.00809 0.00957 0.01074 0.01176 0.01300 0.01447 0.01616 0.01643 0.01701 0.01833 0.02078 0.02083 0.02084 0.02090 0.02093 0.02117 0.02121 0.02121 0.02123 0.02132 0.02133 0.02204 0.03098 0.03655 0.03828 0.04013 0.04299 0.04598 0.04765 0.04811 0.04954 0.05065 0.05315 0.05423 0.05479 0.05639 0.05705 0.06210 0.06240 0.06363 0.06715 0.07893 0.08021 0.08527 0.08727 0.08862 0.09006 0.09184 0.10271 0.10843 0.11067 0.11613 0.11723 0.12119 0.12678 0.13272 0.15125 0.15756 0.15970 0.15995 0.15997 0.15999 0.15999 0.16000 0.16003 0.16022 0.16321 0.16799 0.18132 0.18921 0.19297 0.20553 0.21609 0.21995 0.21999 0.22172 0.22549 0.22638 0.23232 0.23808 0.24340 0.24599 0.24984 0.27566 0.27862 0.28677 0.28895 0.29239 0.29780 0.29955 0.30841 0.31184 0.31398 0.31703 0.31744 0.31955 0.31999 0.32102 0.32175 0.32298 0.32434 0.32459 0.32512 0.32531 0.32613 0.33058 0.33195 0.33211 0.33295 0.33310 0.33695 0.34730 0.34844 0.34975 0.35002 0.35003 0.35005 0.35006 0.35062 0.38122 0.38199 0.38847 0.40448 0.41265 0.41475 0.41515 0.44179 0.44659 0.45336 0.45734 0.45755 0.45842 0.46211 0.46994 0.51575 RFO step: Lambda=-2.65984341D-07. 1 2 0.00087935 0.00000036 0.00000024 0.00000008 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 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2.91882 2.09612 2.08942 2.68708 2.68457 2.68503 2.67952 2.11555 2.09017 2.87652 2.67690 2.87799 2.67785 2.09093 2.10162 2.90533 2.11722 2.08895 2.90508 2.09063 2.11629 2.66880 2.07224 2.66582 2.07338 2.10087 2.08371 2.08381 2.10067 2.66787 2.07374 2.66696 2.07369 2.67184 2.07042 2.67405 2.07041 2.07047 2.07053 1.88474 1.91172 1.97707 1.96614 1.92473 1.95656 1.92913 1.81305 1.97047 1.88923 1.89734 1.92788 1.92929 1.80821 2.01200 1.88623 1.88797 1.94051 1.91796 1.91104 1.90421 1.92137 1.86730 2.11301 2.09074 2.07941 2.11302 2.08836 2.08156 1.96002 1.94598 1.88077 1.91382 1.88483 1.87514 2.10356 2.08303 2.09655 2.10432 2.08247 2.09635 1.98814 1.91442 1.90033 1.91557 1.90077 1.83852 1.92062 1.94033 1.91307 1.90584 1.89891 1.88426 1.91881 1.89831 1.94957 1.91013 1.90061 1.88586 2.11404 2.07686 2.09165 2.11445 2.07830 2.09042 1.94256 1.91599 1.84085 1.90851 1.94098 1.91402 1.94058 1.84164 1.91376 1.94193 1.90989 1.91505 2.11524 2.08020 2.08773 2.11388 2.08077 2.08854 2.08728 2.09594 2.09987 2.08670 2.09720 2.09925 2.08696 2.09613 2.09992 2.08725 2.09668 2.09921 -1.11722 1.13064 -3.13356 1.00866 -1.10679 3.11562 -1.01211 -3.11961 1.10229 1.32083 -0.83501 -2.88868 -2.76251 1.36484 -0.68884 -3.06424 1.10521 -0.97659 0.99723 -1.11651 3.08488 3.05473 0.96355 -1.11643 -1.00070 -3.09188 1.11132 1.08422 -1.11804 3.05109 -2.98397 1.09695 -1.01710 -0.95158 3.12934 1.01529 1.73406 -1.39853 -0.45849 2.69210 -2.55971 0.59089 -1.76167 1.35580 0.44560 -2.72012 2.54217 -0.62356 1.13490 -0.97513 -3.02134 -2.94674 1.22641 -0.81980 -0.83363 -2.94366 1.29332 1.14670 -2.96278 -0.92459 -3.01840 -0.84469 1.19350 -0.97423 1.19948 -3.04551 0.03618 -3.11561 -3.11436 0.01704 3.10499 -0.07497 -0.02778 3.07544 -0.01115 3.12081 -3.12870 0.00325 -3.11236 0.03528 0.00554 -3.13000 0.40560 2.56034 -1.71936 -2.72572 -0.57097 1.43251 0.00802 -3.12753 3.13946 0.00391 -0.41849 -2.57261 1.70623 2.73282 0.57870 -1.42565 -0.01099 3.12778 3.12100 -0.02341 -1.00859 1.11122 -3.05565 1.12567 -3.03770 -0.92138 -3.10484 -0.98503 1.13129 1.01541 3.06279 -1.10125 3.09939 -1.13641 0.98274 -1.12577 0.92160 3.04075 0.01315 3.14002 -3.08975 0.03712 -0.00670 -3.13867 3.12880 -0.00317 -0.02281 3.13937 3.11271 -0.00829 0.00988 3.14087 -3.12888 0.00211 0.01214 3.13310 -3.11470 0.00626 -0.00099 -3.13197 3.13096 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.003902 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.438918e-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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 45 17 18 9 13 14 5 7 8 25 6 26 9 27 28 10 15 11 16 29 30 12 19 12 20 31 32 17 33 34 18 35 36 21 37 22 38 39 40 41 42 23 43 24 44 23 46 24 47 48 49 1.476 0.994 1.4726 1.4731 1.4843 1.4847 1.4852 1.5796 1.5242 1.5242 1.1083 1.5415 1.104 1.5447 1.1092 1.1057 1.4219 1.4207 1.4208 1.418 1.1195 1.1061 1.5222 1.4166 1.523 1.4171 1.1065 1.1121 1.5375 1.1204 1.1055 1.5373 1.1064 1.1199 1.4123 1.0966 1.4107 1.0972 1.1117 1.1027 1.1027 1.1116 1.4118 1.0974 1.4113 1.0973 1.4139 1.0956 1.415 1.0956 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 5 17 9 9 13 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 9 9 27 4 4 10 4 4 11 3 3 3 6 6 29 7 7 12 8 8 12 10 10 10 11 11 31 3 3 3 17 17 33 3 3 3 18 18 35 7 7 21 8 8 22 2 2 2 13 13 39 2 2 2 14 14 41 10 10 23 11 11 24 15 15 23 16 16 24 19 19 21 20 20 22 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 18 13 14 14 7 8 25 8 25 25 4 6 26 6 26 26 9 27 28 27 28 28 10 15 15 11 16 16 6 29 30 29 30 30 12 19 19 12 20 20 11 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 21 37 37 22 38 38 13 39 40 39 40 40 14 41 42 41 42 42 23 43 43 24 44 44 23 46 46 24 47 47 21 48 48 22 49 49 107.9886 109.5395 113.2784 112.6693 110.3009 112.105 110.5176 103.875 112.9075 108.2497 108.7127 110.4835 110.5294 103.5697 115.2943 108.0663 108.1785 111.1877 109.893 109.5173 109.0929 110.0723 106.9839 121.0601 119.7993 119.1388 121.0696 119.6533 119.2626 112.3089 111.5163 107.7673 109.6366 107.9861 107.4249 120.5368 119.3485 120.1121 120.5718 119.3169 120.1092 113.9188 109.6788 108.8826 109.7462 108.917 105.3361 110.0544 111.1859 109.6089 109.194 108.7937 107.946 109.9435 108.7663 111.7187 109.4436 108.8915 108.0343 121.1265 118.9909 119.846 121.1515 119.0754 119.7722 111.2916 109.7821 105.4608 109.3613 111.2096 109.6702 111.1765 105.5074 109.6539 111.262 109.441 109.7312 121.1948 119.1881 119.6161 121.1166 119.22 119.6632 119.5933 120.0897 120.3115 119.5585 120.1615 120.2778 119.5733 120.1016 120.3144 119.5903 120.1322 120.2747 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 D140 D141 D142 D143 45 45 45 18 18 18 17 17 17 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 8 8 8 25 25 25 5 5 8 8 25 25 5 5 7 7 25 25 1 1 1 4 4 4 26 26 26 5 5 5 27 27 27 28 28 28 4 4 15 15 4 4 10 10 4 4 16 16 4 4 11 11 7 7 7 19 19 19 7 7 12 12 8 8 8 20 20 20 8 8 12 12 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 7 7 37 37 8 8 38 38 10 10 43 43 11 11 44 44 15 15 46 46 16 16 47 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 17 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 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 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 6 26 13 39 40 14 41 42 6 29 30 6 29 30 17 33 34 17 33 34 18 35 36 18 35 36 1 6 26 1 6 26 1 6 26 10 15 10 15 10 15 11 16 11 16 11 16 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 12 19 12 19 21 37 21 37 12 20 12 20 22 38 22 38 11 31 32 11 31 32 23 43 23 43 10 31 32 10 31 32 24 44 24 44 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 -64.0756 64.7478 -179.5888 57.7926 -63.4252 178.4998 -58.0 -178.7356 63.1567 75.6121 -47.9068 -165.5742 -158.3009 78.1802 -39.4871 -175.5493 63.3298 -55.9374 57.1134 -64.0076 176.7253 175.0079 55.1873 -63.9755 -57.3184 -177.1389 63.6983 62.146 -64.0527 174.8088 -170.9425 62.8587 -58.2798 -54.5007 179.3005 58.162 99.3538 -80.153 -26.2603 154.233 -146.6631 33.8301 -100.9349 77.6689 25.5303 -155.8659 145.668 -35.7282 64.9999 -55.8869 -173.1347 -168.8248 70.2884 -46.9594 -47.7471 -168.6339 74.1183 65.6982 -169.7382 -52.9869 -172.9459 -48.3823 68.369 -55.8438 68.7198 -174.5289 2.0936 -178.4983 -178.3964 1.0117 177.8991 -4.3046 -1.6172 176.1791 -0.674 178.7894 -179.2832 0.1802 -178.3082 2.0304 0.321 -179.3405 23.1831 146.6285 -98.5883 -156.2204 -32.775 82.0082 0.4377 -179.2065 179.8483 0.2041 -23.9135 -147.3223 97.8389 156.6274 33.2186 -81.6202 -0.6255 179.2097 178.8405 -1.3244 -57.7634 63.7001 -175.0299 64.543 -173.9936 -52.7236 -177.8698 -56.4064 64.8637 58.1709 175.4557 -63.1105 177.5787 -65.1366 56.2973 -64.5293 52.7555 174.1893 0.755 179.9066 -177.0227 2.1289 -0.3834 -179.8381 179.2757 -0.1789 -1.309 179.879 178.3337 -0.4783 0.5656 179.9621 -179.2688 0.1277 0.7078 179.5173 -178.4419 0.3676 -0.0589 -179.4545 179.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.408020 6.173205 2.406198 0.000000 5.111447 9.823529 7.153548 3.857164 4.712334 4.656075 2.450132 4.317221 6.091357 1.416596 3.832316 2.547024 7.493390 8.459169 2.808084 5.702969 8.723858 9.553085 0.000000 6.087913 7.339326 5.850759 3.856688 4.692565 4.610658 4.314331 2.449218 5.809156 3.833893 1.417090 2.548122 5.353519 7.301162 5.694465 2.807830 5.902417 7.689544 4.969356 0.000000 4.288019 10.231617 7.425675 3.855367 4.574563 5.073887 2.467180 4.976228 6.339577 2.843471 5.178917 4.365484 8.189410 8.501245 1.412255 6.197882 9.353561 9.620699 2.441781 6.515671 0.000000 5.859196 6.398949 5.437213 3.850859 4.521592 4.979382 4.975892 2.463766 5.892955 5.185103 2.842432 4.365259 5.086400 6.680121 6.193071 1.410666 5.089934 6.661107 6.523689 2.442608 7.353687 0.000000 5.157428 10.588015 7.799069 4.368581 5.151127 5.308878 2.844930 5.178234 6.651162 2.464042 4.985583 3.853464 8.357486 8.984333 2.442456 6.517193 9.600861 10.141264 1.411761 6.211046 1.413859 7.497779 0.000000 6.535049 6.974530 5.958590 4.366031 5.115693 5.236797 5.175427 2.842312 6.249543 4.988689 2.463111 3.853452 5.374775 7.307804 6.508029 2.441677 5.549488 7.413192 6.213972 1.411286 7.490950 1.415046 7.365754 0.000000 2.630665 7.250989 4.976725 1.108263 2.136151 3.516971 2.146916 2.152951 4.674534 3.393946 3.394184 3.953090 5.688998 6.076639 2.667205 2.680145 6.352661 6.692856 4.556459 4.558562 4.056840 4.064833 4.830872 4.834779 0.000000 2.040138 4.942166 2.620878 2.189919 1.104007 2.157989 3.503660 2.756248 2.667781 4.449003 3.890370 4.543360 3.531447 3.670662 4.244884 2.960968 4.210441 4.321872 5.724085 4.865627 5.569774 4.164692 6.198744 4.985363 2.419543 0.000000 2.705233 6.290293 3.456461 2.975048 2.184090 1.109233 2.956053 3.665680 2.176526 3.130487 3.820741 3.362428 4.074764 4.626192 3.710893 4.766803 5.480030 5.894396 3.965679 5.002554 4.437986 5.755703 4.542930 5.855337 3.907408 3.075083 0.000000 3.428538 5.209123 2.747892 2.789370 2.176593 1.105664 3.396808 2.719495 2.186495 3.459527 2.806145 2.971199 2.844999 4.200270 4.572028 3.557314 4.122109 5.137795 4.649954 3.689917 5.526532 4.289742 5.556245 4.345340 3.780472 2.583496 1.780277 0.000000 3.958582 4.596051 2.162294 4.815791 3.507239 2.191250 5.270504 5.180199 1.119528 5.457041 5.382572 5.270275 2.683111 2.909605 6.023890 5.839177 4.149972 4.298132 6.324451 6.192684 6.814452 6.588977 6.945091 6.749166 5.620564 3.744370 2.440852 2.585937 0.000000 2.600743 4.811690 2.104428 4.249218 2.705907 2.159746 4.833112 5.022057 1.106077 5.468634 5.647686 5.668936 3.399003 2.547916 5.287501 5.591906 4.576786 3.992065 6.377620 6.669581 6.220669 6.619217 6.710818 7.104043 4.770255 2.857656 2.539811 3.081172 1.793981 0.000000 5.963781 8.879338 6.709097 3.970925 4.914441 4.614146 3.400963 3.404030 6.045138 2.162317 2.163891 1.106479 6.526501 8.176544 4.564298 4.572301 7.552448 8.997037 2.688615 2.692827 4.840694 4.850625 4.073330 4.080045 4.852921 5.618956 4.372138 3.983592 6.222599 6.737407 0.000000 4.920592 7.497682 5.201482 3.454123 3.839795 3.116111 3.126632 3.121964 4.429017 2.156274 2.157429 1.112124 5.055490 6.636329 4.378035 4.361799 6.263425 7.579500 2.995477 2.994106 4.847464 4.832411 4.283648 4.275471 4.531593 4.574851 2.847528 2.468641 4.493429 5.180352 1.764093 0.000000 5.639243 2.776739 2.159094 5.857791 4.745872 3.677004 6.710553 5.605811 2.793403 6.804072 5.725098 6.107657 1.120356 2.745777 7.753667 5.765336 2.179811 3.311801 7.896472 5.996066 8.721738 6.031424 8.782092 6.143070 6.608333 4.475109 4.386756 3.373907 2.531718 3.697467 6.940410 5.363062 0.000000 4.868050 3.427028 2.127882 4.427131 3.644477 2.813075 5.393458 3.915572 2.705114 5.483509 4.042793 4.672150 1.105464 3.397383 6.582951 4.035702 2.163543 3.855260 6.714906 4.279948 7.635156 4.274053 7.690076 4.391458 5.195155 3.366317 3.700525 2.148930 2.929779 3.751959 5.513772 4.129624 1.800131 0.000000 4.039591 3.432439 2.118243 5.643793 4.110885 3.960391 6.617073 6.185490 2.675528 7.396230 7.021019 7.425104 3.391395 1.106364 7.088774 6.253672 3.856596 2.172506 8.459196 7.806993 8.188613 7.122232 8.815237 7.856561 5.895084 3.602722 4.675871 4.590066 3.269651 2.280650 8.502012 6.995931 3.757713 4.225710 0.000000 5.240277 2.769966 2.165812 6.478954 4.988094 4.291621 7.365297 6.751576 2.795882 7.848984 7.285664 7.607572 2.751024 1.119874 8.038397 6.876301 3.309632 2.175395 8.879249 7.883190 9.041373 7.502248 9.424477 7.985236 6.970171 4.597668 4.942282 4.644693 2.795625 2.892888 8.602647 6.961362 2.584562 3.769344 1.801474 0.000000 2.802273 8.972003 6.320662 2.735149 3.328157 4.400241 2.175031 4.144476 5.516459 3.439924 4.930634 4.728189 7.274823 7.264778 1.096557 5.046663 8.220575 8.207411 3.903627 6.288648 2.176764 6.384013 3.436131 6.917467 2.446795 4.082515 4.191718 5.009420 6.292189 5.263877 5.506837 5.244486 7.996930 6.867532 6.833304 7.994908 0.000000 4.269405 6.085976 4.711290 2.730135 3.241996 4.279353 4.154917 2.174057 5.112749 4.944981 3.439853 4.728814 4.971057 5.784604 5.060306 1.097174 5.073310 5.858217 6.308804 3.904947 6.405491 2.175050 6.942061 3.436211 2.473973 2.693696 5.112104 4.075138 6.067037 5.519057 5.521938 5.219623 6.049395 4.457490 5.913299 6.775231 4.917693 0.000000 5.643451 2.124312 2.753502 5.392547 4.607408 4.496125 6.743557 4.850611 4.108964 7.196084 5.460930 6.512875 2.175551 3.285046 7.804051 4.231928 1.111730 2.684254 8.554790 5.512008 9.069276 4.302443 9.402142 4.978985 5.729656 3.751684 5.577369 4.146947 4.674630 4.793250 7.370778 6.255372 3.098338 2.469417 4.077230 4.000716 7.781791 4.174848 0.000000 6.873822 2.061593 3.440734 6.592243 5.781205 5.212168 7.765288 5.920043 4.658410 7.942517 6.151246 7.034787 2.192316 3.849870 8.927361 5.494310 1.102652 3.333287 9.217724 5.979133 10.073486 5.302293 10.201858 5.559614 7.134577 5.135136 6.161519 4.679005 4.811646 5.506839 7.772472 6.554616 2.484032 2.548254 4.889047 4.094346 9.065483 5.695854 1.810260 0.000000 6.335560 2.062678 3.440571 7.445139 6.082615 5.900822 8.642748 7.575266 4.651143 9.337128 8.364008 9.055664 3.852375 2.192899 9.302647 7.236720 3.333657 1.102696 10.530553 8.790123 10.495419 7.723500 11.060530 8.496443 7.647141 5.290809 6.785526 6.163047 5.031862 4.667020 10.064240 8.609476 4.100694 4.889527 2.560896 2.479875 9.045161 6.862028 3.670508 4.112776 0.000000 5.246177 2.123045 2.747912 6.020644 4.831285 4.977598 7.354646 6.078261 4.098678 8.138382 7.008660 7.870343 3.278489 2.176386 8.059959 5.589826 2.680158 1.111616 9.419234 7.439565 9.349070 6.122739 9.965661 7.044607 6.111957 3.875876 5.992869 5.180892 4.807014 4.217186 8.881654 7.604892 3.997217 4.068682 2.480311 3.095776 7.764049 5.121780 2.476280 3.667757 1.810881 0.000000 6.073951 10.332893 7.750154 4.736805 5.560789 5.290950 3.441517 4.947731 6.688724 2.174198 4.172526 2.739010 7.923392 9.091234 3.905283 6.316226 9.175771 10.186360 1.097355 5.089498 3.435068 6.957643 2.174499 6.431027 5.509297 6.547479 4.571006 5.125859 6.777231 7.078578 2.483754 3.052126 8.227821 7.082992 9.185205 9.429992 5.000484 7.041281 9.074840 9.562197 11.176189 10.120691 0.000000 6.918795 8.016823 6.574658 4.736727 5.547497 5.257150 4.944391 3.440790 6.440395 4.172817 2.174967 2.740611 5.949620 8.032998 6.306770 3.905115 6.560381 8.471169 5.087530 1.097330 6.947317 3.436375 6.425526 2.174561 5.509971 5.815662 5.500542 4.281120 6.663185 7.349557 2.486238 3.055474 6.436346 4.846149 8.595517 8.507713 7.020986 5.002193 6.295901 6.506639 9.562029 8.316374 4.968227 0.000000 0.993981 7.215828 4.408805 2.704828 2.018129 2.685583 2.684169 4.132663 3.409291 3.754746 4.905306 4.684586 5.540914 5.216772 2.520127 5.044415 6.645929 6.378112 4.457443 6.264477 3.490218 6.374014 4.353903 6.897775 2.954917 2.871323 2.489475 3.645754 4.151395 2.979260 5.698806 4.703869 6.115592 5.371517 4.757396 5.814354 2.361531 4.932545 6.449078 7.556021 7.151501 6.160698 5.433670 6.995447 0.000000 4.799652 11.005242 8.183811 4.726030 5.343290 5.927448 3.457060 5.940184 7.079067 3.938989 6.238921 5.460949 9.057700 9.151462 2.178601 7.089035 10.210549 10.289027 3.437822 7.577026 1.095611 8.292691 2.182421 8.507509 4.755353 6.296701 5.280878 6.484506 7.568036 6.817337 5.913415 5.925218 9.588511 8.574431 8.728681 9.691385 2.507519 7.185794 9.914236 10.982088 11.107266 9.994013 4.343927 8.026734 3.973008 0.000000 6.549785 6.421609 5.903082 4.721371 5.281186 5.817974 5.941795 3.454008 6.567518 6.247303 3.938014 5.460863 5.512405 6.999403 7.086695 2.177934 5.207299 6.740256 7.588728 3.438326 8.296551 1.095605 8.518864 2.183126 4.766192 4.742120 6.676824 5.175346 7.301803 7.260468 5.925595 5.906530 6.490684 4.832892 7.455729 7.864980 7.164973 2.505952 4.300107 5.360594 7.746822 6.109106 8.040931 4.345014 7.161158 9.192740 0.000000 6.135821 11.588333 8.778555 5.464191 6.206992 6.281146 3.940539 6.240903 7.568430 3.453552 5.952266 4.724695 9.325075 9.937189 3.438617 7.583133 10.609989 11.142112 2.178304 7.107476 2.182472 8.520722 1.095635 8.311633 5.905995 7.267983 5.434541 6.527699 7.773236 7.597508 4.773407 5.091283 9.683463 8.659640 9.753088 10.318076 4.345875 8.025776 10.451053 11.189631 12.042422 11.002952 2.503578 7.211601 5.275816 2.519837 9.549546 0.000000 7.603769 7.412450 6.739967 5.461696 6.171493 6.207461 6.238016 3.937952 7.130456 5.955784 3.453221 4.725600 5.979881 8.039090 7.572707 3.437506 5.985213 8.017513 7.110894 2.178231 8.512495 2.183144 8.311316 1.095668 5.909256 5.988336 6.829420 5.257355 7.557903 8.035123 4.781086 5.084783 6.674565 5.016858 8.670380 8.670574 7.998349 4.345323 5.447268 5.806300 9.074070 7.677041 7.218195 2.504385 7.978821 9.535963 2.519819 9.215644 0.000000 0.3638130 0.1556903 0.1248975 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= 282 283 284 284 284 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16637 LenP2D= 52055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.38D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 280 280 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.68403775099 -1018.80735922985 -0.123321478854 -1019.02822041479 -0.220861184942 -1019.03687481449 -0.008654399696 -1019.04472833287 -0.007853518386 -1019.04539444363 -0.000666110755 -1019.04545207280 -0.000057629169 -1019.04545797178 -0.000005898986 -1019.04558255518 -0.000124583397 -1019.04559017595 -0.000007620768 -1019.04558879987 0.000001376079 -1019.04559048844 -0.000001688575 -1019.04559050057 -0.000000012130 -1019.04559050105 -0.000000000474 -1019.04559050106 -0.000000000018 -1019.04559050112 -0.000000000053 -1019.04559050 16 1.014637296744e+03 -6.541851144226e+03 2.423365480821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. -7.61847744e-01 -1.98243898e-01 7.16142700e-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 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 0.008685923 -0.020949904 -0.018933421 0.017002796 0.002903683 0.009040718 0.002939825 -0.012579924 0.011872749 -0.000714587 0.007590304 -0.013393188 0.003397013 0.007585860 -0.002860133 0.003154998 0.004914807 0.003915340 0.004425637 0.002964468 -0.004518471 -0.004254212 -0.003247274 -0.002633320 0.000531782 0.002938528 -0.009042671 0.000281606 0.002160330 0.005365396 -0.001232098 0.000580855 0.004873635 -0.001633786 0.003172613 0.010200183 -0.008254004 0.007153024 -0.010073045 -0.004478925 0.003661799 -0.012253818 0.001643474 -0.004999767 -0.005715408 0.002441124 -0.001099625 -0.003958232 -0.000654143 0.004272537 0.009009786 0.006746943 -0.007948086 0.000412317 -0.001537511 0.001123619 0.002445724 -0.000529202 0.001932049 0.002415643 -0.005705364 -0.008905601 -0.004189727 0.006535805 0.004611248 -0.007719695 -0.008801155 -0.004548803 0.006028617 0.002689468 0.010646974 0.003775440 0.005219371 -0.001298592 0.009991567 -0.006904016 0.002232686 0.009547443 -0.001967321 -0.001804479 -0.001432835 0.000795252 -0.002848831 -0.001029283 0.003463895 0.000186628 0.004557392 0.000352253 0.005056178 0.002552638 0.002688764 -0.002491202 -0.001181564 -0.000907707 0.000524247 -0.000138417 0.002391230 -0.004152313 0.001942423 0.004693321 -0.000444669 -0.000315409 0.000067660 0.002098913 0.001884539 0.000556004 0.000049650 0.004665935 0.000319278 0.000492157 -0.004101152 0.000523557 -0.002551676 -0.004065384 -0.006054279 0.002430780 -0.001569364 -0.006853082 0.002999800 0.000536966 -0.002381828 -0.004534607 -0.005518414 -0.003228101 -0.002130395 -0.005312053 -0.001118697 0.003097209 0.004648075 -0.002318813 0.001692901 0.005110788 -0.008789075 -0.004835454 0.007227502 -0.002769889 -0.003800820 -0.002018213 0.002617129 0.002970197 -0.003241716 -0.004277049 -0.001846673 0.002211054 0.001200738 0.004974651 0.000983058 0.020949904 0.005552619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.05720913253 -1019.05724527024 -0.000036137705 -1019.05724448790 0.000000782333 -1019.05725678386 -0.000012295959 -1019.05726194015 -0.000005156285 -1019.05726033812 0.000001602027 -1019.05726243039 -0.000002092273 -1019.05726244347 -0.000000013079 -1019.05726244393 -0.000000000457 -1019.05726244413 -0.000000000198 -1019.05726244414 -0.000000000010 -1019.05726244 11 1.013818127693e+03 -6.498969256796e+03 2.402382608164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753224 -18.752163 -13.988445 -9.945527 -9.933266 -9.932913 -9.919402 -9.917403 -9.916916 -9.915984 -9.915925 -9.915451 -9.915253 -9.913237 -9.911928 -9.909625 -9.909167 -9.908266 -9.907274 -9.907267 -9.906592 -9.905984 -9.905051 -9.893570 -0.925333 -0.921657 -0.834275 -0.800305 -0.775728 -0.730205 -0.718149 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0.246309 0.265203 0.266241 0.274699 0.283754 0.286103 0.290005 0.293600 0.304552 0.311902 0.316496 0.321423 0.327592 0.330767 0.335756 0.336373 0.338991 0.345358 0.354023 0.356798 0.360317 0.366307 0.369859 0.370599 0.374551 0.376354 0.379239 0.384296 0.389597 0.395234 0.396023 0.401901 0.406389 0.415622 0.418443 0.424089 0.427525 0.428438 0.438725 0.449013 0.457892 0.459306 0.467019 0.470617 0.475432 0.482692 0.487329 0.496365 0.504961 0.508141 0.521838 0.524382 0.528394 0.541892 0.560826 0.561937 0.576758 0.592827 0.609455 0.620676 0.622285 0.627703 0.631961 0.645882 0.664788 0.685478 0.701525 0.709092 0.718283 0.727308 0.733184 0.752331 0.758335 0.780197 0.788907 0.806222 0.827241 0.850551 0.855890 0.871569 0.888303 0.906108 0.909280 0.920508 0.922215 0.929282 0.938702 0.942359 0.946591 0.963277 0.973202 0.980483 0.992452 0.997710 1.008138 1.012303 1.030746 1.054967 1.056073 1.065790 1.076462 1.091113 1.104028 1.110037 1.118754 1.134747 1.142584 1.145018 1.149870 1.160776 1.181404 1.197674 1.209241 1.214805 1.227944 1.240718 1.258543 1.277025 1.296342 1.312037 1.334573 1.375542 1.426479 1.435785 1.467303 1.480301 1.496388 1.503588 1.546162 1.710456 1.743873 22.299328 22.406272 22.471008 22.526625 22.554732 22.560524 22.567965 22.576704 22.587494 22.603256 22.643286 22.658440 22.666859 22.677980 22.691171 22.698816 22.718274 22.721884 22.746432 22.794807 22.795805 31.538430 41.526103 41.532126 29.118154 29.118356 22.049475 15.959300 15.958498 15.958491 15.954227 15.954216 15.953878 15.957137 15.957745 15.958089 15.953950 15.955293 15.955236 15.955557 15.955846 15.954478 15.954385 15.955651 15.955761 15.954542 15.954400 15.955820 2.391887 2.501264 1.823533 1.453985 1.493076 1.515452 1.507644 1.499432 1.507661 1.604074 1.663972 1.625576 1.620385 1.572457 1.540756 1.530249 1.364075 1.504053 1.492598 1.458279 1.359574 1.509198 1.055956 1.081412 1.187856 1.248236 1.243434 1.358162 1.277173 1.212115 1.210592 1.363985 1.311536 1.271281 1.171647 1.232189 1.244156 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57.390928 57.389917 57.397946 57.398469 57.385544 57.387769 80.072983 105.847792 105.847081 1.013818127693D+03 PT6464S 2018-02-21T21:40:52.000+01:00 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 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 -0.421851 -0.236360 -0.107947 -0.393255 -0.137065 -0.492792 0.271199 0.340044 -0.364900 0.315741 0.315472 -0.769324 -0.324211 -0.345309 -0.473465 -0.434590 -0.333768 -0.324561 -0.426010 -0.424753 -0.255624 -0.255920 -0.245809 -0.248655 0.237408 0.273263 0.221258 0.225338 0.199387 0.222308 0.231451 0.242534 0.194118 0.207863 0.215435 0.194335 0.280895 0.253838 0.199256 0.210826 0.211017 0.194909 0.244399 0.242963 0.342526 0.233953 0.231335 0.231878 0.231221 0.00000 -9.93291 -9.91940 -9.91740 -9.91692 -9.91598 -9.91593 -9.91545 -9.91525 -9.91324 -9.91193 -9.90962 -9.90917 -9.90827 -9.90727 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0.51605 0.25517 0.51603 0.25504 0.51609 0.25570 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 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 -0.433717 -0.247820 -0.103193 -0.405828 -0.123411 -0.471067 0.263813 0.334459 -0.353082 0.306069 0.311668 -0.756923 -0.330465 -0.342675 -0.469469 -0.429757 -0.324906 -0.318698 -0.415544 -0.415023 -0.249637 -0.252254 -0.241944 -0.245314 0.240877 0.265857 0.213071 0.222494 0.192426 0.222825 0.233505 0.245781 0.188542 0.213910 0.218292 0.188231 0.279923 0.246862 0.193246 0.212155 0.211986 0.191705 0.237359 0.236269 0.342595 0.230890 0.228781 0.228928 0.228208 0.00000 -9.39245337e-01 -9.66237780e-03 7.12577376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3873 -0.0246 1.8112 2.9967 -155.3066 -135.4018 -137.8751 2.5678 -7.0126 1.0262 -12.4454 7.4594 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0.000003919 -0.000000186 -0.000010398 -0.000002457 0.000015334 -0.000047029 -0.000017510 0.000008196 0.000007192 -0.000003205 -0.000015325 0.000003350 0.000006001 0.000009673 -0.000001583 -0.000001453 -0.000007941 -0.000003418 0.000001516 0.000015149 298.2301999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,6,9,13,14,17,18,12,10,11,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:49OONCCCC3C3CC3C3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s3s6;s7;s8;s10s11;s3;s3;s7;s8;s2s13;s2s14;s10;s11;s15;s16;s19s21;s20s22;s4;s5;s6;s6;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000258728 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,6,9,13,14,17,18,12,10,11,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:49OONCCCC3C3CC3C3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s3s6;s7;s8;s10s11;s3;s3;s7;s8;s2s13;s2s14;s10;s11;s15;s16;s19s21;s20s22;s4;s5;s6;s6;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7413.inp" -scrdir="/scratch/" chk=000258728-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 000258728 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000067 0.088361 0.024786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.771334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2063.7112072925 290 676 290 87 87 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,6,9,13,14,17,18,12,10,11,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:49OONCCCC3C3CC3C3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s3s6;s7;s8;s10s11;s3;s3;s7;s8;s2s13;s2s14;s10;s11;s15;s16;s19s21;s20s22;s4;s5;s6;s6;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434663 0.000000 3.748192 2.906768 0.000000 2.511125 6.872965 4.439752 0.000000 1.476029 5.719381 3.070919 1.579641 0.000000 2.480065 5.320895 2.515923 2.636721 1.541500 0.000000 3.034592 8.104242 5.465386 1.524155 2.574939 3.181289 0.000000 3.842759 6.616129 4.596210 1.524171 2.550705 3.138737 2.540596 0.000000 3.025406 4.317588 1.484328 3.981069 2.546244 1.544658 4.646219 4.448340 0.000000 4.189264 8.564139 5.979286 2.565400 3.512861 3.561630 1.421935 2.918232 5.081500 0.000000 4.814499 7.175359 5.204039 2.564591 3.500737 3.534086 2.914640 1.420840 4.912137 2.552698 0.000000 4.894245 7.975623 5.685082 2.982090 3.816670 3.539036 2.557018 2.557235 5.003965 1.522167 1.522978 0.000000 4.952524 2.485279 1.484666 5.024851 3.957464 3.161555 6.046773 4.735100 2.479776 6.286972 5.043718 5.631357 0.000000 4.511644 2.483883 1.485159 5.692073 4.221205 3.813830 6.719355 5.976075 2.471472 7.338316 6.672157 7.142589 2.437203 0.000000 3.123551 9.035113 6.306390 2.548224 3.320081 4.093382 1.420653 3.818400 5.380339 2.451003 4.313519 3.853081 7.107669 7.391652 0.000000 4.520587 6.210763 4.735880 2.544072 3.263964 4.003948 3.820195 1.417975 5.014252 4.320125 2.449301 3.851941 4.760223 5.989084 4.948799 0.000000 5.913877 1.472615 2.476586 5.873380 4.922967 4.473823 7.095997 5.400846 3.824083 7.431638 5.836512 6.702642 1.537456 2.868436 8.166792 5.012105 0.000000 5.550702 1.473123 2.475205 6.442192 5.130794 4.948060 7.666320 6.499304 3.817426 8.325868 7.270156 7.996366 2.868445 1.537331 8.408021 6.173206 2.406197 0.000000 5.111447 9.823530 7.153548 3.857164 4.712334 4.656075 2.450133 4.317221 6.091358 1.416596 3.832316 2.547025 7.493391 8.459168 2.808084 5.702969 8.723859 9.553086 0.000000 6.087913 7.339327 5.850758 3.856688 4.692564 4.610659 4.314332 2.449218 5.809156 3.833894 1.417091 2.548122 5.353519 7.301162 5.694465 2.807830 5.902417 7.689544 4.969357 0.000000 4.288020 10.231618 7.425675 3.855368 4.574564 5.073887 2.467180 4.976229 6.339577 2.843472 5.178918 4.365484 8.189411 8.501245 1.412256 6.197883 9.353562 9.620699 2.441781 6.515672 0.000000 5.859195 6.398949 5.437212 3.850859 4.521591 4.979382 4.975891 2.463766 5.892955 5.185103 2.842433 4.365260 5.086400 6.680121 6.193071 1.410666 5.089934 6.661107 6.523690 2.442608 7.353688 0.000000 5.157428 10.588016 7.799069 4.368581 5.151127 5.308878 2.844930 5.178234 6.651161 2.464042 4.985583 3.853464 8.357486 8.984332 2.442456 6.517193 9.600861 10.141264 1.411761 6.211046 1.413859 7.497779 0.000000 6.535049 6.974531 5.958589 4.366031 5.115693 5.236797 5.175427 2.842312 6.249544 4.988689 2.463111 3.853452 5.374775 7.307804 6.508029 2.441677 5.549488 7.413192 6.213972 1.411285 7.490951 1.415046 7.365754 0.000000 2.630665 7.250990 4.976725 1.108262 2.136152 3.516971 2.146915 2.152951 4.674534 3.393946 3.394184 3.953090 5.688998 6.076638 2.667204 2.680146 6.352661 6.692857 4.556458 4.558562 4.056840 4.064833 4.830871 4.834779 0.000000 2.040137 4.942167 2.620878 2.189919 1.104006 2.157990 3.503659 2.756247 2.667781 4.449003 3.890370 4.543360 3.531447 3.670662 4.244884 2.960969 4.210442 4.321872 5.724085 4.865627 5.569774 4.164692 6.198743 4.985363 2.419543 0.000000 2.705234 6.290293 3.456460 2.975049 2.184090 1.109233 2.956054 3.665680 2.176526 3.130488 3.820741 3.362428 4.074765 4.626191 3.710893 4.766804 5.480030 5.894396 3.965680 5.002555 4.437987 5.755704 4.542931 5.855337 3.907408 3.075083 0.000000 3.428538 5.209124 2.747892 2.789371 2.176592 1.105665 3.396808 2.719494 2.186496 3.459527 2.806144 2.971199 2.844999 4.200270 4.572028 3.557314 4.122109 5.137795 4.649954 3.689917 5.526533 4.289742 5.556245 4.345340 3.780472 2.583496 1.780277 0.000000 3.958582 4.596051 2.162294 4.815791 3.507238 2.191249 5.270504 5.180198 1.119527 5.457040 5.382572 5.270274 2.683111 2.909604 6.023890 5.839177 4.149972 4.298132 6.324451 6.192684 6.814452 6.588976 6.945091 6.749166 5.620563 3.744370 2.440851 2.585937 0.000000 2.600743 4.811691 2.104429 4.249218 2.705907 2.159746 4.833112 5.022056 1.106076 5.468634 5.647686 5.668936 3.399003 2.547916 5.287501 5.591906 4.576786 3.992066 6.377620 6.669582 6.220669 6.619217 6.710818 7.104043 4.770255 2.857656 2.539811 3.081172 1.793981 0.000000 5.963781 8.879339 6.709097 3.970925 4.914441 4.614146 3.400963 3.404031 6.045139 2.162317 2.163892 1.106479 6.526501 8.176544 4.564298 4.572301 7.552448 8.997037 2.688615 2.692828 4.840695 4.850625 4.073330 4.080045 4.852921 5.618956 4.372139 3.983592 6.222599 6.737408 0.000000 4.920593 7.497682 5.201482 3.454123 3.839796 3.116111 3.126632 3.121965 4.429017 2.156274 2.157428 1.112124 5.055491 6.636329 4.378035 4.361799 6.263425 7.579500 2.995478 2.994106 4.847465 4.832412 4.283648 4.275472 4.531593 4.574851 2.847528 2.468641 4.493429 5.180353 1.764093 0.000000 5.639242 2.776739 2.159094 5.857792 4.745871 3.677004 6.710553 5.605811 2.793403 6.804072 5.725098 6.107657 1.120357 2.745776 7.753667 5.765336 2.179811 3.311801 7.896472 5.996067 8.721739 6.031424 8.782092 6.143071 6.608333 4.475109 4.386755 3.373907 2.531718 3.697467 6.940410 5.363062 0.000000 4.868049 3.427028 2.127882 4.427131 3.644476 2.813075 5.393458 3.915572 2.705114 5.483509 4.042792 4.672150 1.105464 3.397383 6.582951 4.035702 2.163543 3.855260 6.714906 4.279948 7.635156 4.274052 7.690075 4.391458 5.195155 3.366318 3.700525 2.148930 2.929779 3.751959 5.513771 4.129624 1.800132 0.000000 4.039590 3.432440 2.118243 5.643793 4.110884 3.960391 6.617073 6.185489 2.675528 7.396230 7.021018 7.425104 3.391395 1.106364 7.088774 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6.308805 3.904947 6.405492 2.175051 6.942061 3.436211 2.473973 2.693696 5.112104 4.075138 6.067036 5.519057 5.521939 5.219623 6.049395 4.457489 5.913299 6.775230 4.917693 0.000000 5.643451 2.124313 2.753502 5.392547 4.607408 4.496126 6.743557 4.850611 4.108964 7.196085 5.460930 6.512875 2.175551 3.285046 7.804051 4.231928 1.111730 2.684254 8.554790 5.512008 9.069276 4.302442 9.402142 4.978985 5.729657 3.751685 5.577369 4.146947 4.674630 4.793251 7.370778 6.255373 3.098338 2.469417 4.077230 4.000716 7.781792 4.174848 0.000000 6.873821 2.061593 3.440734 6.592243 5.781204 5.212168 7.765288 5.920043 4.658410 7.942517 6.151246 7.034787 2.192316 3.849870 8.927361 5.494309 1.102652 3.333287 9.217724 5.979133 10.073487 5.302292 10.201857 5.559614 7.134578 5.135137 6.161519 4.679005 4.811647 5.506839 7.772472 6.554617 2.484033 2.548255 4.889047 4.094346 9.065483 5.695853 1.810260 0.000000 6.335560 2.062678 3.440571 7.445139 6.082615 5.900822 8.642748 7.575265 4.651143 9.337128 8.364008 9.055664 3.852375 2.192899 9.302647 7.236720 3.333658 1.102696 10.530553 8.790123 10.495419 7.723499 11.060530 8.496443 7.647141 5.290809 6.785525 6.163047 5.031862 4.667020 10.064241 8.609477 4.100694 4.889527 2.560896 2.479875 9.045161 6.862028 3.670508 4.112777 0.000000 5.246177 2.123046 2.747913 6.020644 4.831285 4.977598 7.354646 6.078261 4.098679 8.138382 7.008660 7.870343 3.278489 2.176387 8.059959 5.589826 2.680158 1.111617 9.419235 7.439565 9.349071 6.122739 9.965661 7.044607 6.111958 3.875877 5.992869 5.180893 4.807015 4.217187 8.881654 7.604893 3.997217 4.068683 2.480311 3.095776 7.764049 5.121779 2.476281 3.667757 1.810881 0.000000 6.073951 10.332893 7.750154 4.736805 5.560788 5.290950 3.441516 4.947730 6.688724 2.174197 4.172526 2.739009 7.923392 9.091233 3.905283 6.316225 9.175771 10.186360 1.097355 5.089499 3.435068 6.957642 2.174500 6.431027 5.509296 6.547478 4.571007 5.125859 6.777231 7.078578 2.483754 3.052125 8.227820 7.082991 9.185204 9.429992 5.000483 7.041281 9.074840 9.562197 11.176189 10.120691 0.000000 6.918794 8.016823 6.574658 4.736727 5.547496 5.257150 4.944391 3.440790 6.440395 4.172817 2.174967 2.740611 5.949620 8.032997 6.306770 3.905114 6.560381 8.471169 5.087530 1.097330 6.947317 3.436374 6.425526 2.174561 5.509971 5.815662 5.500542 4.281120 6.663184 7.349557 2.486238 3.055474 6.436346 4.846148 8.595517 8.507713 7.020985 5.002192 6.295901 6.506639 9.562029 8.316373 4.968226 0.000000 0.993981 7.215828 4.408805 2.704828 2.018130 2.685582 2.684169 4.132662 3.409290 3.754746 4.905305 4.684585 5.540914 5.216771 2.520128 5.044415 6.645928 6.378112 4.457443 6.264477 3.490218 6.374014 4.353903 6.897774 2.954917 2.871322 2.489475 3.645754 4.151394 2.979260 5.698806 4.703869 6.115592 5.371516 4.757395 5.814354 2.361532 4.932544 6.449077 7.556020 7.151501 6.160697 5.433670 6.995447 0.000000 4.799652 11.005242 8.183810 4.726030 5.343290 5.927448 3.457060 5.940183 7.079067 3.938989 6.238920 5.460948 9.057700 9.151462 2.178601 7.089035 10.210549 10.289027 3.437821 7.577026 1.095609 8.292691 2.182420 8.507508 4.755352 6.296700 5.280879 6.484506 7.568036 6.817337 5.913415 5.925218 9.588510 8.574431 8.728681 9.691386 2.507519 7.185794 9.914236 10.982088 11.107266 9.994013 4.343927 8.026733 3.973008 0.000000 6.549785 6.421609 5.903082 4.721371 5.281185 5.817974 5.941795 3.454008 6.567518 6.247303 3.938015 5.460863 5.512404 6.999403 7.086695 2.177934 5.207299 6.740256 7.588729 3.438326 8.296552 1.095605 8.518864 2.183126 4.766193 4.742120 6.676825 5.175346 7.301803 7.260468 5.925596 5.906531 6.490684 4.832891 7.455729 7.864980 7.164974 2.505952 4.300107 5.360594 7.746822 6.109106 8.040931 4.345014 7.161158 9.192740 0.000000 6.135821 11.588333 8.778555 5.464191 6.206992 6.281146 3.940539 6.240902 7.568430 3.453551 5.952266 4.724695 9.325075 9.937189 3.438617 7.583133 10.609988 11.142112 2.178303 7.107476 2.182472 8.520722 1.095635 8.311632 5.905994 7.267982 5.434541 6.527698 7.773235 7.597508 4.773407 5.091283 9.683463 8.659640 9.753088 10.318076 4.345875 8.025776 10.451053 11.189631 12.042422 11.002952 2.503578 7.211600 5.275816 2.519837 9.549546 0.000000 7.603769 7.412451 6.739967 5.461696 6.171493 6.207461 6.238016 3.937952 7.130457 5.955784 3.453222 4.725600 5.979881 8.039091 7.572707 3.437506 5.985214 8.017513 7.110895 2.178231 8.512495 2.183144 8.311316 1.095668 5.909256 5.988337 6.829420 5.257356 7.557903 8.035123 4.781086 5.084783 6.674566 5.016859 8.670380 8.670575 7.998349 4.345323 5.447269 5.806300 9.074071 7.677042 7.218195 2.504385 7.978821 9.535963 2.519819 9.215644 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,6,9,13,14,17,18,12,10,11,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:49OONCCCC3C3CC3C3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s3s6;s7;s8;s10s11;s3;s3;s7;s8;s2s13;s2s14;s10;s11;s15;s16;s19s21;s20s22;s4;s5;s6;s6;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3638130 0.1556903 0.1248975 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= 18915 NPrTT= 95845 LenC2= 16637 LenP2D= 52055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.38D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 280 280 280 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.71667473201 -1018.83041847668 -0.113743744675 -1019.03564144969 -0.205222973011 -1019.04405964985 -0.008418200152 -1019.05558661520 -0.011526965353 -1019.05679324866 -0.001206633466 -1019.05685216906 -0.000058920394 -1019.05685908206 -0.000006912999 -1019.05708091277 -0.000221830710 -1019.05708839814 -0.000007485373 -1019.05708748425 0.000000913890 -1019.05708861118 -0.000001126931 -1019.05708862188 -0.000000010696 -1019.05708862246 -0.000000000580 -1019.05708862258 -0.000000000127 -1019.05708862262 -0.000000000038 -1019.05708862 16 1.013818991990e+03 -6.498970069817e+03 2.402382781912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 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= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.34D+02 6.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 5.56D+01 9.28D-01. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.17D-01 4.29D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.19D-05 5.37D-04. 86 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 8.94D-09 7.15D-06. 5 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.27D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.66D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 682 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.684 -37.367 241.065 -30.921 -18.235 191.373 385.551 -72.337 428.926 -81.199 -65.633 397.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10254.900S 2018-02-21T22:23:59.000+01:00 -18.75323 -18.75217 -13.98845 -9.94553 -9.93326 -9.93291 -9.91938 -9.91739 -9.91690 -9.91598 -9.91592 -9.91545 -9.91525 -9.91322 -9.91192 -9.90961 -9.90916 -9.90825 -9.90726 -9.90726 -9.90659 -9.90598 -9.90505 -9.89358 -0.92534 -0.92166 -0.83428 -0.80028 -0.77571 -0.73020 -0.71815 -0.69604 -0.69197 -0.67873 -0.67213 -0.64722 -0.62504 -0.60225 -0.58052 -0.57017 -0.55068 -0.54847 -0.53604 -0.52816 -0.49656 -0.49331 -0.46596 -0.45153 -0.44796 -0.42959 -0.42028 -0.41658 -0.41429 -0.41232 -0.40617 -0.40316 -0.40080 -0.40007 -0.39177 -0.38481 -0.37320 -0.36669 -0.36005 -0.35598 -0.34971 -0.34543 -0.34460 -0.33020 -0.32601 -0.32170 -0.32015 -0.31207 -0.30860 -0.30407 -0.30230 -0.29723 -0.28919 -0.28223 -0.26284 -0.25018 -0.23054 -0.22894 -0.22343 -0.21917 -0.20543 -0.19692 -0.16466 -0.04924 -0.03986 -0.03599 -0.03550 0.05446 0.06225 0.07342 0.08372 0.08695 0.08890 0.09241 0.10049 0.10268 0.10739 0.10797 0.11587 0.12236 0.12452 0.12758 0.12865 0.13211 0.13397 0.13594 0.13915 0.14031 0.14311 0.15544 0.16331 0.16527 0.17208 0.17407 0.17909 0.18287 0.18522 0.18751 0.19008 0.19641 0.20014 0.20575 0.21149 0.21664 0.22102 0.22445 0.22643 0.23019 0.23548 0.24074 0.24251 0.24631 0.26522 0.26626 0.27472 0.28376 0.28611 0.29002 0.29362 0.30455 0.31190 0.31650 0.32143 0.32759 0.33077 0.33575 0.33637 0.33899 0.34536 0.35403 0.35681 0.36032 0.36631 0.36987 0.37061 0.37457 0.37637 0.37926 0.38431 0.38960 0.39525 0.39611 0.40191 0.40643 0.41563 0.41846 0.42409 0.42754 0.42848 0.43873 0.44901 0.45790 0.45931 0.46702 0.47063 0.47544 0.48271 0.48734 0.49637 0.50498 0.50815 0.52184 0.52440 0.52841 0.54189 0.56083 0.56195 0.57676 0.59283 0.60946 0.62069 0.62232 0.62771 0.63196 0.64588 0.66479 0.68548 0.70152 0.70911 0.71830 0.72732 0.73318 0.75234 0.75837 0.78028 0.78891 0.80624 0.82726 0.85055 0.85596 0.87159 0.88830 0.90611 0.90928 0.92051 0.92222 0.92927 0.93871 0.94237 0.94659 0.96328 0.97321 0.98048 0.99245 0.99771 1.00815 1.01231 1.03076 1.05496 1.05607 1.06579 1.07648 1.09111 1.10403 1.11003 1.11875 1.13474 1.14259 1.14501 1.14987 1.16079 1.18140 1.19767 1.20924 1.21480 1.22795 1.24071 1.25853 1.27702 1.29634 1.31204 1.33457 1.37554 1.42648 1.43580 1.46731 1.48030 1.49639 1.50358 1.54616 1.71045 1.74387 22.29934 22.40628 22.47101 22.52663 22.55473 22.56053 22.56797 22.57671 22.58750 22.60326 22.64328 22.65844 22.66687 22.67798 22.69118 22.69882 22.71829 22.72189 22.74644 22.79482 22.79581 31.53842 41.52610 41.53212 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 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 -0.433714 -0.247862 -0.103282 -0.405477 -0.123449 -0.471280 0.263665 0.334305 -0.352931 0.306431 0.311544 -0.756893 -0.330538 -0.342445 -0.469355 -0.429770 -0.324714 -0.318757 -0.415644 -0.414968 -0.249685 -0.252233 -0.241965 -0.245309 0.240836 0.265866 0.213072 0.222499 0.192394 0.222805 0.233477 0.245742 0.188527 0.213916 0.218256 0.188184 0.279891 0.246878 0.193193 0.212122 0.211991 0.191703 0.237361 0.236259 0.342586 0.230881 0.228769 0.228914 0.228201 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 -0.091129 -0.247862 -0.103282 -0.164640 0.142418 -0.035709 0.263665 0.334305 0.062267 0.306431 0.311544 -0.277673 0.071905 0.063995 -0.189464 -0.182891 0.080601 0.084937 -0.178283 -0.178708 -0.018804 -0.023464 -0.013051 -0.017108 0.00000 9.37759854e-01 5.06507310e-02 -7.12753248e-01 2.48683513e+02 -3.73674121e+01 2.41064960e+02 -3.09206026e+01 -1.82346310e+01 1.91372924e+02 -16.6096 -0.0004 -0.0003 0.0005 6.0545 7.5677 11.9653 22.7620 47.0699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0186 22.5268 46.8778 52.1569 62.9462 76.8876 101.9789 136.9072 139.6127 173.5430 201.2717 231.2701 243.4680 250.9117 266.2165 282.9692 324.8509 330.8160 354.5615 374.0521 380.2246 398.1414 406.1635 434.0058 446.8473 454.1646 468.2648 468.8342 507.9345 515.2706 555.9814 583.5213 598.2490 618.4034 635.5952 676.2734 707.9830 731.9844 736.0842 741.4761 761.8004 777.7778 787.4288 801.8945 810.8943 840.3893 854.5828 870.9676 878.1374 887.2495 895.5482 922.1471 933.8855 943.0641 956.9777 970.4000 981.0979 986.7280 988.8546 1019.6303 1026.8933 1037.0059 1040.8910 1048.9998 1056.0434 1080.3992 1086.1352 1094.3094 1105.2601 1121.6867 1123.7985 1139.9869 1173.1642 1174.2752 1177.2987 1183.6662 1187.7036 1193.0381 1197.4430 1207.1034 1211.9989 1220.0933 1227.8898 1238.2621 1265.8547 1275.2090 1282.9786 1284.7783 1293.8746 1308.1182 1320.6943 1329.1494 1342.4637 1346.2381 1358.0599 1366.9901 1370.3901 1381.6286 1382.7988 1385.8366 1391.9881 1435.4673 1443.1118 1445.5511 1447.8744 1449.1012 1450.1038 1456.7784 1463.7505 1474.8282 1482.4770 1491.5055 1584.0547 1600.9487 1608.3717 1616.4682 2854.3958 2855.7494 2870.8521 2939.0722 2952.3649 2956.2407 2982.6129 2989.6043 3017.7074 3028.7754 3030.7250 3035.2378 3048.2621 3058.5985 3078.7825 3082.0382 3113.0537 3113.5016 3118.0461 3122.1188 3137.9112 3138.9477 3159.8781 3160.4126 3502.9329 4.4125 5.7019 3.4316 4.4958 4.4118 4.1950 4.7314 3.9484 4.3162 3.6682 3.5213 4.2189 1.8578 2.6551 4.3316 2.7884 3.4060 2.4846 4.2939 4.8114 2.9667 1.7390 1.7351 2.4360 2.7133 2.5710 3.1464 2.7728 3.6232 4.1359 4.2404 1.9920 4.6526 5.4525 4.5402 4.3604 4.0312 2.6451 3.5331 1.6679 1.2371 3.3680 2.3770 3.8373 3.3296 1.5862 2.8820 1.4880 1.4847 3.3927 2.3772 2.3901 1.7917 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