Gaussian 09 GINC-KIMIK2075 CBGUSER 000206848 EM64L-G09RevD.01 14-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 308.20359999999977 0 1 AuxInfo=1/0/N:17,15,16,13,12,24,22,23,20,21,9,10,19,14,11,18,7,8,6,5,3,2,4,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:48OO1O1O1NNCCCCC3CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s7s8;s7;s1s2s8;s8;s7;s3s5s8;s10;s10;s12;s4s5s6;s6;s19;s19;s20;s21;s22s23;s9;s9;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s5;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32067.inp" -scrdir="/scratch/" chk=000206848.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 000206848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 7 11 11 14 18 14 18 42 18 19 43 9 10 13 9 11 12 14 25 26 15 16 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 20 21 22 44 23 45 24 46 24 47 48 1.5007 1.3603 1.2072 1.2072 1.2072 1.4171 1.4525 1.0348 1.4097 1.4353 1.0243 1.5472 1.5494 1.5164 1.5382 1.542 1.5424 1.545 1.1128 1.1056 1.5305 1.5304 1.1214 1.5229 1.1115 1.1098 1.0967 1.1 1.0986 1.1003 1.0954 1.0951 1.095 1.0975 1.0966 1.0971 1.0967 1.1 1.4109 1.4041 1.395 1.0868 1.3962 1.0949 1.399 1.09 1.3982 1.0906 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 14 18 18 18 19 1 1 1 9 9 10 9 9 9 11 11 12 7 7 7 8 8 25 7 7 7 15 15 16 1 1 2 8 8 8 17 17 28 7 7 7 30 30 31 3 3 5 10 10 10 33 33 34 10 10 10 36 36 37 12 12 12 39 39 40 4 4 5 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 18 42 42 19 43 43 9 10 13 10 13 13 11 12 14 12 14 14 8 25 26 25 26 26 15 16 27 16 27 27 2 8 8 17 28 29 28 29 29 30 31 32 31 32 32 5 8 8 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 5 6 6 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 111.9677 123.2809 118.7151 117.9583 124.8161 119.253 115.8802 104.7862 103.6877 104.6364 113.4905 113.073 115.603 103.7961 113.0977 110.5223 109.3178 110.4286 109.5484 107.2554 111.2571 111.6076 111.1734 111.0938 104.5209 111.117 110.8559 107.1076 111.1196 107.7115 108.765 120.9257 111.3171 127.7553 112.8435 109.4895 109.1083 109.7495 109.9739 105.4054 111.7427 111.009 112.1163 107.6004 107.4944 106.6101 122.7157 123.396 113.8695 110.8313 111.183 112.2947 107.4868 107.4364 107.3834 112.4032 110.6412 111.9443 107.2051 107.5835 106.7742 111.0657 112.315 112.1502 107.4118 106.8418 106.7398 122.606 125.7739 111.5731 116.7988 122.5851 120.6159 119.1754 121.0341 119.7905 119.1259 120.8249 120.0486 120.5974 119.5114 119.8912 120.7662 119.2974 119.9363 119.7191 120.116 120.1649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 18 18 42 42 14 14 42 42 19 19 43 43 18 18 43 43 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 9 9 12 12 14 14 9 9 9 11 11 11 14 14 14 9 9 11 11 12 12 7 7 7 16 16 16 27 27 27 7 7 7 15 15 15 27 27 27 8 8 8 28 28 28 29 29 29 6 6 21 21 6 6 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 11 11 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 10 13 2 8 3 8 3 8 4 6 4 6 4 5 4 5 20 21 20 21 8 25 26 8 25 26 8 25 26 15 16 27 15 16 27 15 16 27 30 31 32 30 31 32 30 31 32 7 25 26 7 25 26 7 25 26 1 2 1 2 1 2 17 28 29 17 28 29 17 28 29 3 5 3 5 3 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -8.2094 -127.4569 110.9902 -175.9116 3.6263 13.6331 -167.899 -168.8793 9.5886 41.0247 -141.3353 -136.4808 41.1592 2.8549 -174.6947 -174.4426 8.0078 178.5701 -1.2582 -4.0506 176.1211 9.4438 131.2239 -112.4515 121.8745 -116.3454 -0.0208 -103.9158 17.8643 134.1889 -56.6466 179.2647 60.7464 -169.7416 66.1698 -52.3486 57.2502 -66.8385 174.6432 167.8588 47.7345 -71.3831 -78.6907 161.1849 42.0673 54.5094 -65.6149 175.2675 -7.4204 -129.2529 114.7956 -125.7827 112.3848 -3.5667 110.9832 -10.8492 -126.8008 2.5693 -177.9321 123.5087 -56.9927 -115.8989 63.5996 -71.5619 165.8878 51.0005 173.3367 50.7865 -64.1008 52.2086 -70.3416 174.7711 13.8674 -164.5885 128.1439 -50.312 -111.4018 70.1423 50.314 169.8028 -69.8526 174.2528 -66.2584 54.0862 -66.7106 52.7781 173.1227 -57.136 -176.9493 64.087 178.7769 58.9636 -60.0002 60.3739 -59.4394 -178.4031 174.8633 54.5506 -65.6634 -62.732 176.9553 56.7413 52.7865 -67.5262 172.2598 -179.7258 0.2671 0.1061 -179.901 179.6756 -0.6199 -0.1463 179.5581 0.013 -179.9918 -179.98 0.0152 0.0685 179.9818 -179.6383 0.275 -0.0899 179.982 179.915 -0.0132 0.0487 179.9768 -179.8641 0.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14986 LenP2D= 46140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.29D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00240 0.00275 0.00320 0.00365 0.00458 0.00506 0.00661 0.00785 0.00829 0.01149 0.01272 0.01402 0.01528 0.01766 0.02000 0.02051 0.02086 0.02106 0.02108 0.02119 0.02126 0.02132 0.02181 0.03040 0.03417 0.03456 0.03641 0.03831 0.04352 0.04602 0.04771 0.04861 0.05000 0.05103 0.05271 0.05348 0.05443 0.05486 0.05614 0.05627 0.05646 0.05649 0.05692 0.05748 0.06588 0.07294 0.08118 0.08456 0.09008 0.10009 0.12310 0.13615 0.14453 0.15256 0.15706 0.15888 0.15929 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16009 0.16020 0.16037 0.16042 0.16073 0.16118 0.17037 0.17548 0.18117 0.19774 0.20564 0.21988 0.22002 0.22213 0.22904 0.23499 0.23726 0.24724 0.25045 0.25783 0.26400 0.26612 0.27761 0.27785 0.28296 0.29344 0.29449 0.29478 0.30132 0.30527 0.31391 0.31537 0.32312 0.32453 0.32610 0.32973 0.33643 0.33679 0.33699 0.33812 0.33939 0.33969 0.34019 0.34055 0.34081 0.34104 0.34205 0.34280 0.34417 0.34751 0.34828 0.35126 0.35185 0.35526 0.37078 0.38467 0.40759 0.41088 0.41497 0.42961 0.43395 0.43681 0.44566 0.45506 0.45945 0.46819 0.49883 0.53097 0.81607 1.00993 1.01224 RFO step: Lambda=-2.21112685D-08. 1 2 0.00043810 0.00000011 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.91876 2.60308 2.37633 2.37018 2.37038 2.64291 2.71370 1.95495 2.64338 2.69425 1.93404 2.94526 2.93417 2.90328 2.91961 2.91298 2.96525 2.97061 2.08290 2.08716 2.92211 2.92818 2.09849 2.91372 2.09007 2.09306 2.08639 2.08273 2.08573 2.08460 2.08859 2.08932 2.08808 2.08755 2.08881 2.08738 2.08802 2.08667 2.68609 2.68397 2.66274 2.07505 2.66788 2.06204 2.67312 2.07020 2.67107 2.07070 2.06929 1.92702 2.20496 2.00335 2.07480 2.22762 2.04452 2.01034 1.80314 1.84061 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0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00027 0.00023 0.00028 -0.00005 -0.00014 0.00006 -0.00008 0.00013 -0.00001 -0.00036 -0.00036 -0.00044 -0.00044 -0.00015 -0.00015 -0.00015 -0.00016 0.00033 0.00031 0.00034 0.00032 -0.00029 -0.00032 -0.00033 -0.00020 -0.00023 -0.00024 -0.00040 -0.00043 -0.00044 0.00018 0.00031 0.00023 0.00009 0.00022 0.00014 0.00027 0.00040 0.00032 0.00046 0.00044 0.00044 0.00055 0.00052 0.00053 0.00040 0.00037 0.00037 0.00022 0.00023 0.00024 0.00020 0.00021 0.00021 0.00027 0.00028 0.00028 -0.00004 -0.00013 -0.00003 -0.00012 -0.00005 -0.00014 -0.00010 -0.00010 -0.00007 -0.00012 -0.00012 -0.00008 -0.00015 -0.00015 -0.00012 0.00004 0.00017 0.00007 0.00020 0.00008 0.00021 0.00040 0.00040 0.00042 0.00024 0.00025 0.00026 0.00034 0.00035 0.00036 0.00035 0.00034 0.00033 0.00049 0.00048 0.00047 0.00041 0.00041 0.00039 -0.00007 -0.00007 -0.00006 -0.00008 -0.00009 -0.00007 -0.00010 -0.00010 -0.00009 0.00001 0.00002 0.00003 0.00005 0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00021 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00002 -0.00003 0.00005 -0.00001 0.00008 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00004 0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00007 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00005 0.00005 0.00006 0.00011 -0.00001 -0.00008 -0.00009 0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00005 -0.00001 0.00000 0.00006 0.00002 0.00000 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-0.00012 -0.00008 -0.00015 -0.00016 -0.00011 -0.00018 -0.00019 -0.00014 0.00010 0.00024 0.00012 0.00025 0.00015 0.00028 0.00044 0.00045 0.00046 0.00032 0.00033 0.00034 0.00039 0.00040 0.00041 0.00053 0.00052 0.00050 0.00062 0.00061 0.00059 0.00058 0.00057 0.00055 -0.00007 -0.00008 -0.00006 -0.00008 -0.00008 -0.00007 -0.00009 -0.00010 -0.00009 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 2.91855 2.60306 2.37635 2.37018 2.37037 2.64290 2.71377 1.95493 2.64335 2.69429 1.93404 2.94534 2.93410 2.90331 2.91960 2.91298 2.96526 2.97068 2.08286 2.08720 2.92208 2.92820 2.09850 2.91369 2.09007 2.09307 2.08640 2.08274 2.08574 2.08461 2.08860 2.08933 2.08810 2.08755 2.08883 2.08739 2.08803 2.08668 2.68608 2.68397 2.66275 2.07505 2.66789 2.06203 2.67312 2.07020 2.67109 2.07071 2.06929 1.92709 2.20495 2.00337 2.07480 2.22766 2.04453 2.01029 1.80319 1.84066 1.84324 1.97953 1.96897 2.00496 1.81697 1.97849 1.95599 1.90750 1.91749 1.88615 1.85780 1.94474 1.92055 1.92897 1.91353 1.89807 1.97145 1.94096 1.84438 1.93454 1.88152 1.88581 2.14261 1.94392 2.19658 1.97799 1.90234 1.87767 1.92205 1.91958 1.86000 1.92371 1.93673 1.93731 1.89740 1.87220 1.89477 2.19293 2.13329 1.95670 1.94079 1.91838 1.94564 1.89005 1.89297 1.87389 1.96317 1.91486 1.94273 1.87940 1.88585 1.87461 1.92067 1.94746 1.94964 1.88227 1.88439 1.87680 2.16198 2.19562 1.92524 2.04213 2.15058 2.09047 2.09922 2.09341 2.09055 2.07992 2.08745 2.11579 2.09920 2.08521 2.09877 2.11733 2.07388 2.09196 2.08020 2.10032 2.10266 -0.31291 -2.39492 1.75835 -2.99284 0.13620 0.15244 -2.96467 -2.97647 0.18960 0.40698 -2.76140 -2.74776 0.36704 0.09232 -3.02185 -3.00679 0.16222 3.11158 -0.02971 -0.07179 3.07010 0.36343 2.46763 -1.70874 2.34691 -1.83207 0.27474 -1.61838 0.48582 2.59263 -1.02713 3.06799 1.02587 -2.98796 1.10717 -0.93496 0.99482 -1.19324 3.04781 3.04219 0.93935 -1.16925 -1.28370 2.89665 0.78804 1.02173 -1.08111 3.09347 -0.29146 -2.40578 1.78531 -2.36244 1.80642 -0.28567 1.77991 -0.33442 -2.42651 0.10161 -3.05300 2.22055 -0.93406 -1.99591 1.13267 -1.17547 2.96080 0.95050 3.08973 0.94282 -1.06748 1.00355 -1.14337 3.12952 0.32062 -2.84448 2.33158 -0.83353 -1.87174 1.24634 0.90669 2.99943 -1.20810 3.09821 -1.09223 0.98343 -1.12438 0.96837 3.04402 -0.93166 -3.02311 1.18762 -3.14017 1.05156 -1.02090 1.08503 -1.00642 -3.07888 3.08672 0.99792 -1.10359 -1.06046 3.13392 1.03242 0.98434 -1.10446 3.07722 -3.13903 -0.00035 0.00228 3.14095 3.13531 -0.01357 -0.00598 3.12833 0.00237 -3.14109 -3.13631 0.00341 0.00518 -3.14108 -3.12901 0.00792 -0.00322 3.14065 3.14026 0.00094 -0.00059 3.13873 -3.13746 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.002003 0.000438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.069969e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 7 11 11 14 18 14 18 42 18 19 43 9 10 13 9 11 12 14 25 26 15 16 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 20 21 22 44 23 45 24 46 24 47 48 1.5445 1.3775 1.2575 1.2542 1.2544 1.3986 1.436 1.0345 1.3988 1.4257 1.0235 1.5586 1.5527 1.5364 1.545 1.5415 1.5691 1.572 1.1022 1.1045 1.5463 1.5495 1.1105 1.5419 1.106 1.1076 1.1041 1.1021 1.1037 1.1031 1.1052 1.1056 1.105 1.1047 1.1053 1.1046 1.1049 1.1042 1.4214 1.4203 1.4091 1.0981 1.4118 1.0912 1.4146 1.0955 1.4135 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 14 18 18 18 19 1 1 1 9 9 10 9 9 9 11 11 12 7 7 7 8 8 25 7 7 7 15 15 16 1 1 2 8 8 8 17 17 28 7 7 7 30 30 31 3 3 5 10 10 10 33 33 34 10 10 10 36 36 37 12 12 12 39 39 40 4 4 5 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 18 42 42 19 43 43 9 10 13 10 13 13 11 12 14 12 14 14 8 25 26 25 26 26 15 16 27 16 27 27 2 8 8 17 28 29 28 29 29 30 31 32 31 32 32 5 8 8 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 5 6 6 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 110.4101 126.3352 114.7835 118.8774 127.6333 117.1422 115.1842 103.3125 105.4589 105.6037 113.4193 112.8182 114.8806 104.1047 113.3588 112.0706 109.2896 109.8617 108.0723 106.444 111.4241 110.0416 110.5215 109.6365 108.7517 112.9569 111.213 105.6721 110.8413 107.803 108.0458 122.7617 111.3784 125.8557 113.3294 108.9973 107.5828 110.1251 109.9824 106.5718 110.2242 110.9629 111.0011 108.712 107.2682 108.5636 125.644 122.2283 112.1123 111.2006 109.9165 111.4738 108.2902 108.461 107.3661 112.4816 109.7111 111.3117 107.6822 108.0512 107.4065 110.0449 111.5809 111.7059 107.8467 107.968 107.5339 123.8723 125.7973 110.3106 117.0075 123.2178 119.7747 120.2769 119.9428 119.7801 119.1708 119.6017 121.2262 120.2756 119.4735 120.2508 121.3143 118.8239 119.8612 119.1868 120.3395 120.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 18 18 42 42 14 14 42 42 19 19 43 43 18 18 43 43 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 9 9 12 12 14 14 9 9 9 11 11 11 14 14 14 9 9 11 11 12 12 7 7 7 16 16 16 27 27 27 7 7 7 15 15 15 27 27 27 8 8 8 28 28 28 29 29 29 6 6 21 21 6 6 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 11 11 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 10 13 2 8 3 8 3 8 4 6 4 6 4 5 4 5 20 21 20 21 8 25 26 8 25 26 8 25 26 15 16 27 15 16 27 15 16 27 30 31 32 30 31 32 30 31 32 7 25 26 7 25 26 7 25 26 1 2 1 2 1 2 17 28 29 17 28 29 17 28 29 3 5 3 5 3 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 -17.9434 -137.2315 100.7321 -171.4781 7.8124 8.7165 -169.8726 -170.5498 10.861 23.3256 -158.2123 -157.435 21.0271 5.2906 -173.1351 -172.2736 9.3008 178.2658 -1.7159 -4.1294 175.8889 20.8389 141.3996 -97.8881 134.4787 -104.9605 15.7517 -92.7038 27.857 148.5692 -58.8595 175.769 58.7671 -171.2017 63.4268 -53.5751 56.9823 -68.3892 174.6089 174.2717 53.7897 -67.0243 -73.5883 165.9297 45.1157 58.5131 -61.9689 177.2171 -16.7112 -137.8512 102.281 -135.3666 103.4934 -16.3744 101.9672 -19.1728 -139.0406 5.8233 -174.9129 127.2274 -53.5087 -114.3556 64.9083 -67.3432 169.6481 54.4641 177.0371 54.0283 -61.1557 57.5093 -65.4995 179.3166 18.3648 -162.9905 133.5829 -47.7725 -107.2512 71.3935 51.9241 171.8292 -69.2453 177.4961 -62.5988 56.3268 -64.4446 55.4605 174.3861 -53.4101 -173.2411 68.0172 -179.954 60.215 -58.5267 62.1345 -57.6965 -176.4382 176.8601 57.1809 -63.2274 -60.7554 179.5654 59.157 56.4041 -63.2751 176.3166 -179.8535 -0.0212 0.1289 179.9611 179.64 -0.7759 -0.3412 179.2429 0.136 -179.9697 -179.6966 0.1977 0.297 -179.9703 -179.2801 0.4526 -0.183 179.9461 179.9236 0.0527 -0.0352 179.8355 -179.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:17,15,16,13,12,24,22,23,20,21,9,10,19,14,11,18,7,8,6,5,3,2,4,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:48OO1O1O1NNCCCCC3CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s7s8;s7;s1s2s8;s8;s7;s3s5s8;s10;s10;s12;s4s5s6;s6;s19;s19;s20;s21;s22s23;s9;s9;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s5;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235128 0.000000 4.172738 4.239593 0.000000 6.278339 5.233706 2.985133 0.000000 4.069895 2.912321 2.305344 2.335970 0.000000 5.946680 4.497358 4.049653 2.331158 2.366988 0.000000 1.500711 3.513854 3.836853 6.464243 4.545755 6.587767 0.000000 2.398590 2.472822 2.428421 4.398021 2.483334 4.813252 2.484267 0.000000 2.414755 3.606112 2.797659 5.449188 3.796960 6.047677 1.547181 1.538166 0.000000 2.398556 4.463879 5.250959 7.879535 5.927652 8.037746 1.549369 3.640210 2.589461 0.000000 1.360297 1.207245 3.528779 5.184680 2.904016 4.885556 2.372732 1.541999 2.423827 3.437123 0.000000 3.499591 3.050927 3.409683 4.692631 3.074561 5.360739 3.663192 1.542419 2.570306 4.406691 2.516030 0.000000 2.387849 4.292000 3.924435 6.629753 4.919796 6.622743 1.516443 3.440670 2.555845 2.594370 3.285664 4.855975 0.000000 3.455315 3.119788 1.207169 2.986274 1.417109 3.619565 3.500415 1.544952 2.533579 4.893670 2.535287 2.522028 3.909436 0.000000 2.811857 4.891644 6.369105 8.895840 6.805071 8.706247 2.539969 4.756758 3.927234 1.530460 4.101146 5.600041 3.064620 5.946526 0.000000 3.786895 5.830222 5.695813 8.533127 6.845116 9.003052 2.535933 4.519365 3.125375 1.530385 4.711991 5.209680 3.152264 5.622105 2.524331 0.000000 4.798410 4.470379 3.406168 4.464827 3.600041 5.759295 4.614128 2.553874 3.194856 5.342983 3.890232 1.522947 5.670050 2.934420 6.707206 5.791595 0.000000 5.448046 4.229588 2.885523 1.207211 1.452474 1.409693 5.855030 3.858363 5.053770 7.292213 4.333223 4.322641 6.022621 2.525244 8.166371 8.120288 4.499600 0.000000 7.360880 5.883624 5.206191 2.942143 3.744123 1.435349 7.981167 6.213852 7.418629 9.450620 6.318343 6.690839 7.920078 4.945281 10.102675 10.381315 6.942686 2.521501 0.000000 7.974920 6.405857 6.365326 4.332409 4.767422 2.424208 8.755524 7.167251 8.387482 10.200075 7.007396 7.698500 8.622761 6.019525 10.678589 11.234966 8.123247 3.756659 1.410856 0.000000 8.299203 6.923899 5.513147 2.824593 4.422343 2.490498 8.744531 6.854092 7.990869 10.226362 7.226369 7.213831 8.683799 5.466972 11.017772 11.019766 7.172375 2.996619 1.404121 2.445374 0.000000 9.362997 7.793267 7.553767 5.294282 6.071217 3.707136 10.114627 8.507121 9.713343 11.574025 8.397538 8.993804 9.929287 7.301289 12.054317 12.578948 9.317169 4.935150 2.419801 1.395003 2.806008 0.000000 9.638336 8.220148 6.859446 4.165543 5.807229 3.749841 10.105911 8.248327 9.377359 11.597697 8.579594 8.587454 9.982534 6.858226 12.353357 12.390030 8.510406 4.390495 2.414429 2.802237 1.396233 2.419000 0.000000 10.119850 8.606862 7.773785 5.234421 6.514313 4.229090 10.731081 8.989389 10.161868 12.219599 9.102860 9.393514 10.552284 7.668514 12.834015 13.115723 9.494909 5.196883 2.795001 2.426922 2.429335 1.398992 1.398196 0.000000 3.257312 4.396187 2.275227 5.185879 3.925891 6.031899 2.209171 2.200156 1.112778 3.316358 3.257561 3.269390 2.596991 2.525873 4.621219 3.471160 3.487153 4.962423 7.316095 8.360438 7.753039 9.628013 9.112016 9.969506 0.000000 3.124766 4.275024 3.569642 6.093457 4.567789 6.897451 2.208132 2.193692 1.105572 2.601744 3.147936 2.571593 3.390789 3.329330 4.102047 2.841724 2.960733 5.814692 8.258987 9.279137 8.755253 10.596295 10.146333 10.992689 1.754279 0.000000 2.596118 4.268000 5.495083 7.910500 5.913656 8.115796 2.163428 3.522633 2.744814 1.121442 3.342332 3.905312 3.515923 4.968619 2.155047 2.168846 4.895701 7.331514 9.547560 10.318138 10.315749 11.702422 11.701019 12.341019 3.680289 2.461314 0.000000 3.884804 2.739282 3.909122 4.511983 2.851979 4.896608 4.404635 2.181357 3.508375 5.188431 2.675839 1.111459 5.539678 2.845508 6.210979 6.156363 2.167639 4.023288 6.184334 7.108545 6.777344 8.388622 8.113092 8.838106 4.207634 3.641508 4.641549 0.000000 3.467953 3.351545 4.321986 5.801881 4.090114 6.364417 3.603759 2.175197 2.744067 3.950829 2.778560 1.109817 4.998656 3.482739 5.121710 4.763618 2.169279 5.395199 7.717470 8.660151 8.294494 9.976670 9.664814 10.433465 3.643013 2.416846 3.220872 1.767030 0.000000 3.367014 5.328992 4.359746 7.226919 5.730472 7.449508 2.175872 4.164421 2.981800 2.838472 4.260066 5.496315 1.096677 4.582927 3.369664 2.827072 6.108194 6.757758 8.703618 9.467232 9.361403 10.737855 10.646511 11.282053 2.748704 3.607153 3.865899 6.303337 5.591225 0.000000 2.530096 4.448429 4.814210 7.323219 5.492806 6.993496 2.169276 4.182067 3.490554 2.912083 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9.848736 7.786961 9.675155 3.529582 5.745419 4.766484 2.185632 5.172540 6.609474 4.157506 6.937928 1.105233 2.813006 7.593283 9.124939 11.053787 11.580519 12.025902 12.964513 13.361377 13.805919 5.405247 4.682022 2.463734 7.303156 6.079231 4.357339 3.873844 5.204214 1.789880 0.000000 3.475277 5.733105 6.463968 8.966568 7.088513 8.838217 2.932003 5.377806 4.401979 2.205716 4.825489 6.582975 2.884535 6.239112 1.105619 2.786609 7.537371 8.296124 10.162163 10.717912 11.076277 12.064534 12.382390 12.847968 4.820244 4.710269 3.096515 7.255794 6.340435 3.035316 2.361149 3.936065 1.792120 1.781400 0.000000 4.184875 6.091817 5.116446 8.035906 6.522315 8.772203 2.792180 4.281600 2.756613 2.220677 4.855110 4.986355 3.516242 5.229865 3.527503 1.104967 5.218562 7.747361 10.152502 11.091727 10.751290 12.455830 12.156203 12.953891 2.764286 2.400990 2.552177 6.031693 4.733884 3.118124 4.230068 4.279390 4.388141 3.829123 3.816806 0.000000 4.642178 6.785998 6.646783 9.513779 7.783219 9.959878 3.512314 5.493954 4.076251 2.185409 5.640339 6.206473 4.208202 6.605643 2.790859 1.104684 6.687770 9.080456 11.362084 12.165435 12.094059 13.552590 13.489600 14.176583 4.344550 3.697747 2.481530 7.171356 5.738488 3.886035 4.516834 5.208781 3.814465 2.601337 3.116438 1.784036 0.000000 4.281329 6.483846 5.660593 8.558482 7.042883 9.105707 2.890545 5.070662 3.615844 2.206311 5.285393 6.138298 2.947156 5.830180 2.802130 1.105348 6.587734 8.205815 10.452958 11.302526 11.107840 12.649292 12.477783 13.201177 3.569893 3.709315 3.100608 7.079542 5.976701 2.319458 3.307367 3.923012 3.810131 3.174206 2.584265 1.788763 1.781202 0.000000 5.675839 5.133893 4.487397 5.498258 4.513311 6.369414 5.596773 3.549624 4.168837 6.325850 4.717877 2.182893 6.640056 4.030116 7.715142 6.719290 1.104592 5.362754 7.490365 8.503331 7.865488 9.696402 9.143479 9.992364 4.414076 3.817535 5.823858 2.529240 2.500051 7.004980 7.555805 6.414651 7.755520 8.274035 8.393642 5.970504 7.356838 7.453919 0.000000 4.941135 5.089728 3.480351 5.381300 4.355148 6.524142 4.422278 2.851370 2.881354 5.133635 4.282419 2.202616 5.353859 3.366919 6.625038 5.263794 1.104933 5.332060 7.757426 8.869679 8.111971 10.125692 9.472229 10.404586 2.865475 2.536497 4.836391 3.113135 2.567335 5.521734 6.362755 5.219997 6.865219 7.212385 7.174384 4.417455 5.976203 5.900179 1.785804 0.000000 5.304827 4.765281 2.922625 3.867541 3.252584 5.118927 5.114551 2.900058 3.658823 6.186593 4.282188 2.203641 5.795255 2.696876 7.555656 6.555260 1.104219 3.919828 6.226229 7.392788 6.475778 8.573624 7.799909 8.761247 3.593049 3.768979 5.986612 2.543856 3.112967 6.128971 6.762342 5.330956 7.606569 8.298891 8.034874 5.826383 7.396576 7.061839 1.786603 1.781945 0.000000 3.658289 1.996720 3.221710 3.254160 1.034517 2.486997 4.427136 2.488370 3.957699 5.807694 2.382745 2.928839 4.777986 2.058939 6.575189 6.864598 3.916877 2.137123 3.883640 4.625230 4.866475 6.011426 6.194025 6.691034 4.383628 4.658714 5.792830 2.414035 3.745798 5.651491 5.264793 4.093809 6.139131 7.521073 6.963556 6.698045 7.792558 7.212292 4.613709 4.668963 3.705768 0.000000 5.301231 3.546136 4.563399 3.233859 2.410738 1.023452 6.167145 4.577341 5.933713 7.600351 4.243011 5.070184 6.118778 3.743601 8.124633 8.691517 5.892749 2.076140 2.078945 2.530909 3.380965 3.936896 4.520827 4.756215 6.211035 6.750468 7.719800 4.413869 5.890938 7.003908 6.382005 5.252536 7.563110 9.131178 8.346500 8.617797 9.658192 8.876224 6.519051 6.681267 5.441307 2.175034 0.000000 7.284834 5.394719 6.781364 4.909584 4.676616 2.636278 8.300658 6.821006 8.189022 9.678614 6.310459 7.188215 8.173724 6.026861 10.019822 10.853467 8.005372 4.032931 2.187301 1.098067 3.453368 2.174430 3.912352 3.441698 8.491460 8.987512 9.782561 6.384419 7.938672 9.086841 8.265865 7.315351 9.326793 11.006413 10.209768 10.850563 11.794626 11.009842 8.497884 8.870736 7.520715 4.368800 2.289049 0.000000 8.100134 6.751258 5.142513 2.210426 4.196463 2.751236 8.400150 6.547021 7.694764 9.934122 7.015135 6.821648 8.120999 5.119174 10.775114 10.597935 6.791625 2.767537 2.176932 3.444758 1.091183 3.928297 2.186567 3.455108 7.465252 8.489306 10.151857 6.343551 7.897096 8.633948 8.673270 7.065553 10.491810 11.816230 10.858490 10.220853 11.658749 10.646318 7.332201 7.476517 5.834731 4.806537 3.753550 4.351923 0.000000 9.756449 7.879324 8.811051 6.436240 6.875811 4.595933 10.712515 9.175398 10.542457 12.125465 8.777778 9.464470 10.474460 8.222842 12.460414 13.251253 10.102843 5.916576 3.443634 2.169001 3.932660 1.095502 3.436107 2.182309 10.741560 11.354678 12.257426 8.623168 10.269390 11.324367 10.558383 9.547917 11.770760 13.461966 12.589362 13.212020 14.220393 13.351725 10.519073 10.996037 9.483075 6.720731 4.617033 2.493451 5.023741 0.000000 10.386338 8.865844 7.630848 4.716302 6.562252 4.661844 10.798979 8.979133 10.171374 12.339721 9.302193 9.191577 10.444838 7.589165 13.085250 13.053633 9.173566 5.140651 3.430746 3.910047 2.164604 3.433920 1.095769 2.177371 9.959762 10.971763 12.561841 8.592927 10.239562 10.977144 10.891925 9.369359 12.722371 14.141374 13.132224 12.710439 14.118577 13.065939 9.602420 9.910222 8.212986 7.014856 5.491551 5.008111 2.505921 4.345518 0.000000 11.093809 9.338940 9.170898 6.379569 7.626672 5.357846 11.795273 10.081962 11.393677 13.300761 10.041150 10.313852 11.460968 8.865608 13.831008 14.230929 10.605520 6.349310 3.933892 3.441798 3.453370 2.182857 2.183311 1.095018 11.375008 12.216164 13.486427 9.552382 11.260946 12.154298 11.711032 10.427910 13.288327 14.876674 13.900566 14.038088 15.264516 14.270461 11.000638 11.449475 9.782894 7.780247 5.830520 4.346469 4.359695 2.519573 2.514393 0.000000 0.5560516 0.0954452 0.0908722 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= 268 268 269 270 270 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 18528 NPrTT= 94104 LenC2= 14999 LenP2D= 46132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.93D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1108.69169349242 -1108.47634602000 0.215347472416 -1109.10326410837 -0.626918088369 -1109.17809668704 -0.074832578668 -1109.30430996410 -0.126213277060 -1109.33298438027 -0.028674416171 -1109.33485947503 -0.001875094765 -1109.33517813973 -0.000318664697 -1109.33523032266 -0.000052182931 -1109.33529379774 -0.000063475078 -1109.33529878228 -0.000004984538 -1109.33529637461 0.000002407664 -1109.33529946150 -0.000003086881 -1109.33529958346 -0.000000121966 -1109.33529958720 -0.000000003743 -1109.33529958734 -0.000000000137 -1109.33529958737 -0.000000000034 -1109.33529958742 -0.000000000049 -1109.33529959 18 1.104979153924e+03 -6.755009126459e+03 2.457001803160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -1.03488699e+00 -2.14414666e-02 -5.62804067e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 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 -0.006112698 0.006215667 -0.005607726 0.046376996 -0.019268083 -0.052093302 0.002355466 0.029906180 0.065812598 0.017946096 -0.021063535 0.062887444 -0.000874285 -0.002064553 -0.006831924 0.000815813 -0.003493346 0.007109062 -0.005178903 -0.004552821 -0.001662634 -0.008233304 0.005197023 -0.002100039 -0.003821205 -0.001949103 0.018000814 -0.000308248 -0.002682369 0.000672834 -0.024580584 0.007335188 0.042653784 0.001955762 -0.010480463 -0.010586577 -0.001222927 0.012313334 0.000333078 0.014524373 -0.023685813 -0.064245520 0.000726188 0.000562216 -0.008629855 -0.004943663 -0.001684121 0.002676561 0.003839550 -0.004399684 0.006782850 -0.020714006 0.022246089 -0.064900612 -0.019548098 -0.001065292 -0.007349385 -0.001640075 -0.000478135 0.000913584 -0.004312798 -0.006812875 0.014123881 0.005078992 0.005031254 -0.009157382 0.005679023 -0.001828883 0.005652270 0.011282435 0.001090357 0.001329125 0.001195191 -0.000869742 -0.006744836 -0.000236165 -0.000864654 -0.004951129 0.002400589 0.005850155 0.003035779 -0.000777735 0.001435788 0.001784722 0.000350784 0.002370769 0.000598495 -0.001998154 0.000405811 0.004641508 -0.001799763 0.000525103 -0.002037980 0.003798904 -0.002462354 0.001730033 0.000776192 -0.000528577 -0.001669437 -0.006219228 -0.002357643 -0.000421531 -0.001026591 0.006103388 0.003414500 0.002205372 -0.003909669 0.005303517 -0.004466564 -0.001685466 -0.001584615 0.000369999 0.005680682 0.000928649 -0.001225975 -0.004892022 -0.001244001 -0.004357675 0.002164533 0.003386726 0.003222980 0.001581362 0.000127077 -0.003713135 0.003022096 0.004122115 -0.002281359 -0.000881290 0.003033340 -0.004563251 0.001466481 -0.005216685 0.000549332 0.001940770 -0.003786872 0.001827384 0.001660904 -0.003083483 0.001452422 -0.001000434 0.002843661 0.005426547 0.000855781 0.000007520 0.065812598 0.014596763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.35422044045 -1109.35428920135 -0.000068760893 -1109.35421577436 0.000073426991 -1109.35420723619 0.000008538161 -1109.35422049796 -0.000013261770 -1109.35422125971 -0.000000761744 -1109.35422144677 -0.000000187058 -1109.35422145258 -0.000000005817 -1109.35422145285 -0.000000000264 -1109.35422145307 -0.000000000224 -1109.35422145308 -0.000000000013 -1109.35422145 11 1.103937301819e+03 -6.730128549448e+03 2.445103890972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13246 0.85917 0.95532 0.91969 1.07945 1.18191 1.13631 0.25549 0.37012 0.33872 1.13251 0.85917 0.97130 0.86755 1.09174 1.13739 1.15262 0.32204 0.41075 0.32078 1.13254 0.85910 0.97844 0.86094 1.31135 1.01657 1.04314 0.42301 0.34501 0.21477 1.13253 0.85916 0.97738 0.85430 1.27778 1.05869 1.04302 0.40805 0.38299 0.22265 1.15915 0.83106 0.82249 0.75012 0.95756 1.14800 1.01706 0.12959 0.47155 0.19998 1.15911 0.83116 0.82063 0.75030 0.97386 1.16516 0.98738 0.16633 0.46464 0.17421 1.17463 0.81374 0.75144 0.51953 0.86331 0.90648 0.68737 -0.02247 -0.04922 -0.04361 1.17433 0.81380 0.72044 0.60273 0.86991 0.87803 0.85048 0.05192 0.05038 -0.01185 1.17423 0.81408 0.71580 0.71977 0.86586 0.88856 0.93310 0.13577 0.15339 0.21974 1.17435 0.81409 0.72521 0.57387 0.83665 0.90541 0.86801 0.03511 0.12808 0.03554 1.17462 0.81382 0.79951 0.26966 0.78583 0.76316 0.89221 0.07945 0.13286 0.11743 1.17432 0.81415 0.72534 0.64446 0.93777 0.80994 0.89745 0.22280 0.07544 0.12177 1.17420 0.81425 0.72309 0.72080 0.92873 0.87242 0.92845 0.23517 0.14418 0.22492 1.17455 0.81396 0.78630 0.26857 0.86905 0.75112 0.85048 0.07641 0.15318 0.04855 1.17423 0.81430 0.72261 0.71166 0.92006 0.88966 0.90130 0.23016 0.17360 0.19644 1.17424 0.81432 0.72311 0.70610 0.90307 0.92301 0.88175 0.20266 0.23613 0.15838 1.17422 0.81435 0.72237 0.70557 0.93125 0.91159 0.87101 0.22942 0.19776 0.13535 1.17446 0.81436 0.79061 0.13882 0.83839 0.79141 0.86340 0.11587 0.14749 0.05075 1.17440 0.81412 0.76745 0.29830 0.80023 0.81299 0.95421 -0.10229 0.18776 -0.19349 1.17434 0.81413 0.74726 0.54897 0.92349 0.80023 0.90400 0.14336 0.25806 0.13157 1.17435 0.81410 0.75211 0.55065 0.91890 0.77428 0.93278 0.02269 0.23593 0.16001 1.17442 0.81416 0.75713 0.51338 0.91045 0.76152 0.93074 -0.00498 0.23743 0.10235 1.17442 0.81412 0.75620 0.53429 0.91880 0.75347 0.92872 0.02064 0.23437 0.08004 1.17440 0.81419 0.75400 0.52828 0.93498 0.77182 0.90103 0.15027 0.24024 -0.01439 0.50526 0.20819 0.51384 0.24787 0.51500 0.27094 0.51248 0.25965 0.51321 0.26543 0.50851 0.26111 0.50925 0.24473 0.50978 0.24284 0.50891 0.23673 0.51048 0.27562 0.51117 0.27774 0.51344 0.25045 0.50997 0.26578 0.51081 0.27279 0.50991 0.26869 0.51155 0.26113 0.50949 0.23771 0.47529 0.17763 0.49510 0.19192 0.51534 0.26293 0.50616 0.18981 0.51589 0.25665 0.51557 0.25665 0.51557 0.25469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 -0.228651 -0.265846 -0.184881 -0.216555 -0.486562 -0.492796 0.398812 -0.000170 -0.620288 -0.096318 0.171451 -0.423439 -0.766207 0.207841 -0.734044 -0.722773 -0.692898 0.274426 0.486318 -0.445407 -0.335812 -0.196601 -0.215092 -0.254831 0.286555 0.238291 0.214060 0.227872 0.221359 0.230378 0.246022 0.247378 0.254364 0.213894 0.211090 0.236112 0.224250 0.216396 0.221400 0.227315 0.252801 0.347075 0.312977 0.221727 0.304032 0.227453 0.227781 0.229741 0.00000 -1.25126133e+00 -2.44154167e-01 -8.38841173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1804 -0.6206 -2.1321 3.8789 -115.0321 -139.6440 -157.9811 3.2841 -12.6096 -2.0043 22.5203 -2.0916 -20.4287 3.2841 -12.6096 -2.0043 41.1487 8.5083 -45.4087 -23.7693 29.4980 -9.8618 44.8925 14.2440 -5.2046 -9.2896 -12097.6629 -1335.2736 -1435.9338 129.0777 37.9095 -28.0506 185.8791 -16.6084 171.9977 -2589.5598 -2376.6177 -457.9497 22.0714 9.7883 29.2667 0 -1109.3542215 6.274E-9 1.152E-5 16.7432873,-1.5550564,-15.1882309,2.441676,-9.3749307,-1.490121 C01 [X(C18H24N2O4)] -1.2512613 -0.2441542 -0.8388412 @ -0.000022483 0.000003145 0.000053070 0.000017467 -0.000004033 -0.000002282 0.000000502 0.000011363 0.000000758 -0.000010542 0.000001520 -0.000001328 -0.000031722 0.000000366 -0.000029547 -0.000027101 -0.000006251 0.000001064 0.000010293 -0.000005350 -0.000070359 -0.000011736 0.000004360 -0.000012361 0.000015027 0.000003177 0.000034268 0.000010769 0.000001162 -0.000006961 -0.000018766 -0.000004409 -0.000003865 0.000007462 -0.000003152 0.000018205 -0.000009890 0.000006512 0.000007098 0.000018062 -0.000021911 0.000022192 0.000005307 -0.000007074 0.000010011 -0.000001250 0.000000130 0.000001801 0.000003242 0.000004728 -0.000007918 0.000030834 0.000005173 0.000003892 0.000016853 0.000003773 -0.000005771 -0.000011824 -0.000000094 0.000000852 0.000000295 -0.000003130 0.000001450 0.000003811 0.000002869 -0.000005295 0.000000665 0.000000990 -0.000001486 0.000001988 0.000001071 -0.000008300 0.000002833 -0.000001374 -0.000010600 -0.000009430 -0.000007289 0.000000044 -0.000001076 -0.000002442 -0.000002112 -0.000002271 -0.000000389 0.000000719 -0.000001591 -0.000001855 -0.000001349 -0.000001002 -0.000006904 0.000005116 -0.000002453 0.000005812 -0.000001325 0.000003672 -0.000000118 -0.000004388 0.000001646 -0.000002607 0.000001568 -0.000006286 -0.000003705 0.000006922 0.000000376 0.000006622 -0.000000939 0.000003801 -0.000002788 0.000007818 -0.000000568 -0.000004634 0.000005139 0.000000659 0.000007826 0.000002807 0.000001215 -0.000002600 0.000003773 -0.000000812 0.000002045 0.000005781 0.000004215 0.000001860 0.000004182 -0.000000578 0.000010931 0.000009353 0.000004346 -0.000003027 -0.000001281 -0.000002825 0.000000612 -0.000006132 0.000005078 0.000004988 -0.000007342 -0.000001137 -0.000000837 -0.000006720 0.000002542 0.000003072 -0.000004300 0.000002382 0.000001866 -0.000005922 308.20359999999977 AuxInfo=1/0/N:17,15,16,13,12,24,22,23,20,21,9,10,19,14,11,18,7,8,6,5,3,2,4,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:48OO1O1O1NNCCCCC3CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s7s8;s7;s1s2s8;s8;s7;s3s5s8;s10;s10;s12;s4s5s6;s6;s19;s19;s20;s21;s22s23;s9;s9;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s5;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000206848 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:17,15,16,13,12,24,22,23,20,21,9,10,19,14,11,18,7,8,6,5,3,2,4,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:48OO1O1O1NNCCCCC3CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s7s8;s7;s1s2s8;s8;s7;s3s5s8;s10;s10;s12;s4s5s6;s6;s19;s19;s20;s21;s22s23;s9;s9;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s5;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-604.inp" -scrdir="/scratch/" chk=000206848-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 000206848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000062 0.073149 0.024782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.184360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.7330896360 288 672 288 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:17,15,16,13,12,24,22,23,20,21,9,10,19,14,11,18,7,8,6,5,3,2,4,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:48OO1O1O1NNCCCCC3CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s7s8;s7;s1s2s8;s8;s7;s3s5s8;s10;s10;s12;s4s5s6;s6;s19;s19;s20;s21;s22s23;s9;s9;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s5;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313771 0.000000 4.250059 4.334787 0.000000 6.237125 5.197806 2.973838 0.000000 4.014198 2.845061 2.360841 2.375593 0.000000 5.838703 4.221416 4.266146 2.362776 2.326664 0.000000 1.544541 3.603317 3.803146 6.361575 4.445597 6.504032 0.000000 2.412818 2.495659 2.479350 4.476623 2.466222 4.748910 2.485838 0.000000 2.433790 3.656917 2.872704 5.536910 3.801794 6.081800 1.558564 1.544989 0.000000 2.464736 4.672648 5.229682 7.872057 5.919748 7.995097 1.552694 3.743284 2.600702 0.000000 1.377491 1.257502 3.604361 5.180558 2.851564 4.735448 2.401463 1.541481 2.433909 3.562385 0.000000 3.563869 3.042503 3.424866 4.849501 3.058426 5.177708 3.765326 1.569141 2.602232 4.689941 2.537014 0.000000 2.454088 4.293066 3.699151 6.199521 4.605952 6.394911 1.536351 3.334084 2.578122 2.603558 3.242296 4.837358 0.000000 3.469856 3.139227 1.254244 2.997187 1.398568 3.646754 3.449628 1.571979 2.585201 4.914729 2.548300 2.542384 3.662458 0.000000 2.939943 5.176612 6.357984 8.836563 6.803742 8.651574 2.583577 4.890259 3.974876 1.546314 4.282765 5.920244 3.107979 5.977095 0.000000 3.868829 6.011607 5.583021 8.461218 6.788507 8.953112 2.559882 4.583700 3.122830 1.549526 4.813594 5.454371 3.187862 5.586569 2.548933 0.000000 4.857248 4.505269 3.424271 4.793824 3.696771 5.743229 4.673440 2.599200 3.204093 5.546527 3.932720 1.541873 5.610871 3.013269 6.945381 5.942493 0.000000 5.364946 4.087823 2.988066 1.254353 1.436027 1.398818 5.746694 3.853350 5.096234 7.260519 4.251350 4.305982 5.673522 2.529452 8.108759 8.050340 4.641425 0.000000 7.232024 5.557940 5.461726 3.006779 3.710640 1.425734 7.902080 6.157675 7.479275 9.402336 6.147002 6.502949 7.700605 4.990432 10.019749 10.343194 6.947501 2.534742 0.000000 7.795991 5.971348 6.660579 4.404053 4.713486 2.427694 8.663174 7.049788 8.410229 10.109801 6.764614 7.387081 8.471297 6.056651 10.564486 11.180879 8.011899 3.767364 1.421417 0.000000 8.240830 6.707382 5.776568 2.926924 4.453880 2.503720 8.720490 6.903559 8.144872 10.251797 7.148256 7.188426 8.447184 5.567970 10.979732 11.044644 7.351497 3.059183 1.420299 2.458198 0.000000 9.197336 7.368957 7.890255 5.402748 6.048163 3.729623 10.048742 8.425434 9.780158 11.505218 8.173459 8.717186 9.799284 7.373827 11.942779 12.557365 9.254777 4.978983 2.454684 1.409059 2.837187 0.000000 9.573678 7.970277 7.163942 4.289353 5.846237 3.772531 10.097548 8.302630 9.553844 11.629317 8.489660 8.548246 9.778837 6.978935 12.309278 12.437586 8.691143 4.466286 2.442348 2.814292 1.411784 2.439046 0.000000 10.012869 8.271578 8.117915 5.365556 6.534651 4.262947 10.708564 8.988880 10.302812 12.213222 8.953394 9.242846 10.401426 7.781392 12.762316 13.146136 9.565827 5.270383 2.838878 2.448712 2.462783 1.414555 1.413470 0.000000 3.330182 4.483317 2.361520 5.276131 3.966340 6.200212 2.213369 2.189941 1.102224 3.238094 3.303245 3.217949 2.650861 2.589939 4.602459 3.320077 3.376563 5.068303 7.534723 8.586845 8.033230 9.909510 9.436938 10.299418 0.000000 3.003389 4.191335 3.735337 6.318099 4.593347 6.905727 2.197463 2.180307 1.104476 2.604781 3.038273 2.593209 3.464821 3.431804 4.107154 2.946252 3.040250 5.909350 8.303593 9.227811 8.959149 10.600434 10.368302 11.125785 1.793729 0.000000 2.614574 4.518454 5.563087 8.081896 6.021255 8.142645 2.139053 3.688316 2.735707 1.110473 3.498616 4.287310 3.506879 5.087116 2.162003 2.168007 5.194869 7.426391 9.566265 10.247182 10.450286 11.654960 11.832281 12.394181 3.580186 2.369851 0.000000 3.967609 2.732284 3.868361 4.590806 2.777444 4.567369 4.504473 2.194397 3.533296 5.503881 2.714556 1.106020 5.480556 2.805675 6.585314 6.419730 2.184986 3.905956 5.828260 6.612159 6.589679 7.918684 7.896754 8.496755 4.153062 3.645346 5.086130 0.000000 3.510950 3.282611 4.351840 5.946526 4.039491 6.117974 3.756324 2.176928 2.778041 4.334974 2.751686 1.107600 5.071643 3.496058 5.537727 5.144225 2.184343 5.344534 7.455320 8.240000 8.217503 9.585308 9.563895 10.191830 3.599768 2.397530 3.700867 1.774501 0.000000 3.434875 5.317408 3.974927 6.672937 5.342269 7.172554 2.179933 4.003581 2.942588 2.853862 4.200783 5.431218 1.104070 4.242611 3.441817 2.859103 5.965327 6.326479 8.443565 9.304013 9.061843 10.601512 10.391863 11.106228 2.672816 3.697758 3.855560 6.196216 5.658323 0.000000 2.639606 4.527352 4.640400 6.893247 5.226838 6.782478 2.187839 4.133035 3.523910 2.890913 3.655761 5.628145 1.102131 4.489147 2.805215 3.643938 6.555210 6.255910 8.043244 8.662269 8.889322 9.972089 10.168938 10.670918 3.734341 4.337896 3.837392 6.167323 5.783878 1.792877 0.000000 2.754666 4.025567 2.908738 5.201072 3.783437 5.443010 2.189523 3.068519 2.733007 3.553641 3.104307 4.631425 1.103723 2.937639 4.131694 4.146136 5.343734 4.708911 6.706602 7.530727 7.399788 8.831994 8.721399 9.374795 2.638269 3.790952 4.319745 5.150792 5.095034 1.777819 1.790929 0.000000 2.530040 4.550009 6.450409 8.662163 6.509110 8.191577 2.791961 4.797978 4.215736 2.200386 3.869184 5.807266 3.344318 5.887988 1.103123 3.516162 7.014121 7.809355 9.534178 9.954384 10.592502 11.324501 11.885274 12.231471 4.983791 4.440045 2.541179 6.307277 5.430190 3.967241 2.876791 4.206888 0.000000 3.877457 6.027916 7.319225 9.848736 7.786960 9.675155 3.529583 5.745419 4.766484 2.185633 5.172540 6.609473 4.157506 6.937928 1.105233 2.813006 7.593283 9.124939 11.053786 11.580519 12.025902 12.964513 13.361377 13.805920 5.405248 4.682022 2.463734 7.303156 6.079231 4.357339 3.873843 5.204214 1.789880 0.000000 3.475277 5.733105 6.463968 8.966569 7.088513 8.838218 2.932004 5.377805 4.401979 2.205717 4.825489 6.582974 2.884535 6.239113 1.105618 2.786609 7.537370 8.296124 10.162163 10.717913 11.076277 12.064534 12.382390 12.847969 4.820244 4.710269 3.096514 7.255794 6.340435 3.035316 2.361149 3.936065 1.792119 1.781400 0.000000 4.184875 6.091817 5.116446 8.035906 6.522314 8.772204 2.792180 4.281599 2.756613 2.220677 4.855110 4.986354 3.516242 5.229865 3.527503 1.104966 5.218562 7.747361 10.152501 11.091727 10.751290 12.455830 12.156204 12.953891 2.764287 2.400990 2.552176 6.031693 4.733884 3.118124 4.230068 4.279390 4.388141 3.829123 3.816805 0.000000 4.642178 6.785998 6.646783 9.513778 7.783218 9.959878 3.512314 5.493953 4.076251 2.185409 5.640339 6.206473 4.208201 6.605643 2.790859 1.104684 6.687770 9.080455 11.362083 12.165435 12.094059 13.552590 13.489600 14.176583 4.344551 3.697747 2.481529 7.171356 5.738488 3.886034 4.516833 5.208781 3.814465 2.601337 3.116437 1.784035 0.000000 4.281330 6.483847 5.660593 8.558482 7.042883 9.105707 2.890546 5.070662 3.615845 2.206311 5.285393 6.138298 2.947156 5.830181 2.802131 1.105348 6.587734 8.205815 10.452958 11.302526 11.107840 12.649293 12.477784 13.201177 3.569894 3.709315 3.100607 7.079542 5.976702 2.319458 3.307367 3.923013 3.810131 3.174207 2.584265 1.788763 1.781201 0.000000 5.675839 5.133892 4.487396 5.498258 4.513310 6.369414 5.596773 3.549624 4.168836 6.325849 4.717877 2.182893 6.640056 4.030116 7.715143 6.719290 1.104592 5.362754 7.490365 8.503330 7.865488 9.696402 9.143479 9.992364 4.414076 3.817535 5.823857 2.529239 2.500051 7.004980 7.555804 6.414650 7.755520 8.274035 8.393641 5.970503 7.356838 7.453919 0.000000 4.941135 5.089729 3.480350 5.381299 4.355148 6.524142 4.422278 2.851370 2.881354 5.133635 4.282420 2.202616 5.353859 3.366919 6.625040 5.263795 1.104932 5.332059 7.757425 8.869679 8.111971 10.125692 9.472229 10.404586 2.865475 2.536497 4.836392 3.113135 2.567335 5.521734 6.362756 5.219997 6.865220 7.212386 7.174384 4.417456 5.976204 5.900179 1.785803 0.000000 5.304828 4.765281 2.922625 3.867540 3.252584 5.118927 5.114551 2.900058 3.658823 6.186593 4.282188 2.203641 5.795256 2.696876 7.555657 6.555260 1.104219 3.919829 6.226229 7.392788 6.475779 8.573625 7.799910 8.761247 3.593049 3.768979 5.986612 2.543856 3.112967 6.128971 6.762343 5.330956 7.606569 8.298891 8.034874 5.826383 7.396576 7.061839 1.786602 1.781944 0.000000 3.658289 1.996720 3.221711 3.254160 1.034518 2.486997 4.427136 2.488370 3.957699 5.807694 2.382746 2.928839 4.777987 2.058939 6.575190 6.864598 3.916877 2.137123 3.883639 4.625230 4.866476 6.011426 6.194025 6.691034 4.383628 4.658715 5.792830 2.414035 3.745797 5.651492 5.264794 4.093808 6.139132 7.521073 6.963556 6.698045 7.792558 7.212293 4.613709 4.668963 3.705768 0.000000 5.301231 3.546136 4.563399 3.233860 2.410738 1.023451 6.167145 4.577341 5.933713 7.600351 4.243012 5.070184 6.118778 3.743601 8.124633 8.691517 5.892749 2.076140 2.078945 2.530909 3.380966 3.936896 4.520827 4.756215 6.211035 6.750468 7.719800 4.413869 5.890937 7.003909 6.382005 5.252536 7.563110 9.131178 8.346501 8.617797 9.658192 8.876224 6.519050 6.681267 5.441307 2.175034 0.000000 7.284834 5.394719 6.781364 4.909584 4.676616 2.636278 8.300657 6.821006 8.189022 9.678614 6.310460 7.188215 8.173724 6.026861 10.019822 10.853467 8.005372 4.032931 2.187301 1.098067 3.453368 2.174430 3.912352 3.441698 8.491460 8.987512 9.782561 6.384419 7.938671 9.086842 8.265865 7.315350 9.326793 11.006413 10.209768 10.850563 11.794626 11.009842 8.497884 8.870736 7.520715 4.368800 2.289049 0.000000 8.100134 6.751258 5.142514 2.210426 4.196463 2.751237 8.400150 6.547021 7.694763 9.934122 7.015135 6.821648 8.121000 5.119173 10.775115 10.597935 6.791625 2.767537 2.176932 3.444758 1.091183 3.928297 2.186567 3.455108 7.465252 8.489307 10.151856 6.343552 7.897095 8.633949 8.673271 7.065553 10.491810 11.816230 10.858490 10.220853 11.658749 10.646318 7.332201 7.476517 5.834732 4.806537 3.753549 4.351922 0.000000 9.756449 7.879324 8.811052 6.436241 6.875812 4.595933 10.712515 9.175398 10.542457 12.125465 8.777779 9.464470 10.474460 8.222842 12.460414 13.251253 10.102844 5.916576 3.443634 2.169001 3.932660 1.095502 3.436108 2.182309 10.741560 11.354678 12.257426 8.623168 10.269390 11.324368 10.558383 9.547917 11.770760 13.461966 12.589362 13.212020 14.220393 13.351726 10.519073 10.996037 9.483075 6.720731 4.617033 2.493451 5.023741 0.000000 10.386338 8.865844 7.630849 4.716303 6.562253 4.661844 10.798979 8.979133 10.171374 12.339721 9.302193 9.191577 10.444839 7.589165 13.085251 13.053634 9.173567 5.140652 3.430746 3.910047 2.164604 3.433920 1.095769 2.177371 9.959762 10.971763 12.561841 8.592927 10.239562 10.977145 10.891926 9.369359 12.722372 14.141375 13.132224 12.710439 14.118577 13.065940 9.602420 9.910222 8.212986 7.014856 5.491551 5.008110 2.505921 4.345517 0.000000 11.093810 9.338940 9.170898 6.379569 7.626673 5.357845 11.795272 10.081962 11.393677 13.300761 10.041150 10.313852 11.460968 8.865608 13.831008 14.230929 10.605520 6.349310 3.933892 3.441798 3.453369 2.182857 2.183310 1.095018 11.375008 12.216164 13.486427 9.552382 11.260945 12.154298 11.711033 10.427909 13.288327 14.876674 13.900567 14.038088 15.264515 14.270461 11.000637 11.449474 9.782894 7.780247 5.830520 4.346469 4.359694 2.519573 2.514392 0.000000 C18H24N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:17,15,16,13,12,24,22,23,20,21,9,10,19,14,11,18,7,8,6,5,3,2,4,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:48OO1O1O1NNCCCCC3CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s7s8;s7;s1s2s8;s8;s7;s3s5s8;s10;s10;s12;s4s5s6;s6;s19;s19;s20;s21;s22s23;s9;s9;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s5;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5560516 0.0954452 0.0908722 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= 18528 NPrTT= 94104 LenC2= 14999 LenP2D= 46132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.93D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 269 270 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1108.70866445709 -1108.27438899581 0.434275461283 -1109.05324895384 -0.778859958031 -1109.27925756925 -0.226008615406 -1109.29365896913 -0.014401399880 -1109.34986565009 -0.056206680957 -1109.35344125222 -0.003575602139 -1109.35405211208 -0.000610859853 -1109.35409392375 -0.000041811675 -1109.35417340300 -0.000079479248 -1109.35416958741 0.000003815593 -1109.35417626622 -0.000006678816 -1109.35417848701 -0.000002220785 -1109.35417892781 -0.000000440804 -1109.35417893844 -0.000000010633 -1109.35417893912 -0.000000000675 -1109.35417893934 -0.000000000217 -1109.35417893940 -0.000000000065 -1109.35417894 18 1.103937417428e+03 -6.730128470789e+03 2.445103784785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.75D+02 8.90D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.25D+02 2.29D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.45D-01 7.70D-02. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.21D-04 8.89D-04. 85 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.47D-08 2.36D-05. 9 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.17D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.80D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.338 -13.233 194.514 6.270 -23.528 166.240 483.818 -32.478 365.468 19.797 -100.036 326.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7508.200S 2017-11-14T10:36:00.000+01:00 -18.81959 -18.77974 -18.76174 -18.75049 -14.05464 -14.05143 -10.04879 -10.04496 -10.02900 -9.98696 -9.96092 -9.95657 -9.92434 -9.92348 -9.91817 -9.91395 -9.91187 -9.90772 -9.90518 -9.90201 -9.90038 -9.89941 -9.89532 -9.88943 -1.02412 -0.98749 -0.96512 -0.95464 -0.88476 -0.85593 -0.77822 -0.77186 -0.75569 -0.69625 -0.68966 -0.67967 -0.67434 -0.63938 -0.62601 -0.61203 -0.58446 -0.57238 -0.55872 -0.54366 -0.53515 -0.52986 -0.51553 -0.50554 -0.48418 -0.46790 -0.45042 -0.44085 -0.42990 -0.42238 -0.41105 -0.40456 -0.40246 -0.39966 -0.39600 -0.39047 -0.38535 -0.37988 -0.37617 -0.37095 -0.36785 -0.36453 -0.35959 -0.35510 -0.35121 -0.34742 -0.34110 -0.33208 -0.33103 -0.32237 -0.32111 -0.31404 -0.31000 -0.30700 -0.30248 -0.29714 -0.29371 -0.27926 -0.26779 -0.25300 -0.24687 -0.23769 -0.22918 -0.21418 -0.20039 -0.08041 -0.06086 -0.04059 -0.03192 0.00738 0.02269 0.03732 0.06007 0.07689 0.07810 0.08254 0.08912 0.09345 0.09758 0.10166 0.10517 0.10862 0.11380 0.11674 0.12348 0.12966 0.13033 0.13225 0.13542 0.14044 0.14278 0.15267 0.15324 0.15797 0.16010 0.16320 0.16470 0.16737 0.17480 0.17666 0.18252 0.18972 0.19386 0.19901 0.20245 0.21056 0.21777 0.22120 0.22320 0.23228 0.24005 0.24208 0.25101 0.25640 0.25955 0.26815 0.27153 0.27540 0.27807 0.28363 0.28597 0.29122 0.29157 0.29477 0.30509 0.31429 0.32162 0.32812 0.32949 0.33320 0.33601 0.34170 0.34688 0.35398 0.36071 0.36352 0.37008 0.37637 0.38008 0.38201 0.38962 0.39336 0.39537 0.39885 0.40156 0.40605 0.42160 0.42514 0.43219 0.43866 0.44040 0.45483 0.46361 0.46600 0.47215 0.47688 0.48891 0.49208 0.49351 0.51030 0.51413 0.52314 0.53829 0.55314 0.55736 0.56995 0.58240 0.59145 0.59970 0.60184 0.60932 0.62286 0.63709 0.63878 0.65457 0.66956 0.68046 0.70367 0.71550 0.74024 0.75981 0.76431 0.77048 0.78759 0.81290 0.82352 0.83292 0.85662 0.85867 0.86765 0.88263 0.90826 0.91048 0.91848 0.92674 0.93506 0.94825 0.95090 0.95831 0.96199 0.96858 0.99226 1.00345 1.01342 1.01789 1.02191 1.04126 1.05531 1.06485 1.08019 1.08630 1.10157 1.10745 1.11156 1.12100 1.13061 1.14889 1.15534 1.17101 1.18526 1.19147 1.19616 1.20871 1.21888 1.23079 1.24950 1.26622 1.27937 1.33122 1.34942 1.35521 1.37438 1.40505 1.44894 1.47255 1.50104 1.68946 1.70439 1.76611 1.79463 22.28681 22.38195 22.40600 22.46102 22.50046 22.54195 22.55474 22.57656 22.58387 22.61241 22.62938 22.63756 22.64440 22.65749 22.67150 22.68088 22.69803 22.76746 31.46130 31.51399 41.50919 41.54008 41.55929 41.57392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 -0.228575 -0.265787 -0.184882 -0.216580 -0.486503 -0.492719 0.399289 -0.000175 -0.620563 -0.096121 0.171137 -0.423510 -0.766453 0.207758 -0.734093 -0.722993 -0.692819 0.274457 0.486367 -0.445388 -0.335907 -0.196585 -0.215080 -0.254894 0.286578 0.238368 0.214034 0.227921 0.221440 0.230408 0.246031 0.247393 0.254362 0.213888 0.211053 0.236135 0.224285 0.216411 0.221395 0.227331 0.252804 0.347052 0.312963 0.221742 0.304027 0.227449 0.227767 0.229782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.228575 -0.265787 -0.184882 -0.216580 -0.139450 -0.179756 0.399289 -0.000175 -0.095618 0.117913 0.171137 0.025851 -0.042621 0.207758 -0.054790 -0.046162 0.008712 0.274457 0.486367 -0.223646 -0.031880 0.030865 0.012687 -0.025112 0.00000 -1.24619355e+00 -4.45112282e-01 7.59867143e-01 3.27337823e+02 -1.32329119e+01 1.94514287e+02 6.27021085e+00 -2.35278645e+01 1.66240395e+02 -12.9015 -5.9536 -2.3059 -0.0008 0.0007 0.0010 16.4540 19.3493 36.9529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0345 19.2130 36.9364 44.0209 66.1476 73.2610 82.7514 86.3875 101.4454 118.6236 144.3426 149.8149 161.0257 203.5650 205.0557 217.2851 228.3380 238.6295 252.6501 254.2476 261.7431 280.4785 297.0485 317.4279 321.9727 341.6994 376.1142 385.1318 396.6553 407.5812 421.3531 455.1837 489.5482 507.0559 546.1200 591.0835 601.1690 606.0119 613.6395 617.0380 660.1759 693.6367 695.6507 703.3513 730.5269 759.8544 767.8392 784.6408 787.3698 816.1864 828.8737 842.1023 850.0223 881.1473 904.4623 917.1156 921.7362 936.0343 952.2902 958.6551 961.4283 967.7738 972.7610 985.0181 999.1136 1014.2823 1028.3414 1035.4325 1073.5969 1090.8198 1095.0419 1105.9436 1121.5003 1137.7121 1152.4195 1164.7929 1173.2135 1177.8122 1190.4976 1200.3733 1204.9393 1210.8772 1265.7291 1275.2267 1285.3939 1307.0491 1321.3994 1321.8576 1323.1928 1351.0989 1380.2341 1384.3143 1392.6111 1400.9195 1404.3542 1429.8927 1459.5025 1464.9509 1468.4484 1470.9882 1473.9544 1478.3616 1479.4761 1482.0005 1484.8318 1487.8015 1493.6240 1495.9968 1522.4953 1602.2309 1616.0301 1619.4847 1657.4605 1683.5464 2971.1125 2982.2176 2984.8376 2988.1554 2990.0280 2999.6831 3016.0490 3046.4770 3071.3113 3078.5885 3081.2302 3084.7947 3085.9598 3090.0237 3091.7152 3097.8016 3107.8264 3110.5631 3133.3653 3145.8270 3166.3551 3196.4866 3328.5476 3516.2496 4.7276 4.2659 5.3508 4.6107 3.8019 5.5165 2.9578 4.6444 4.1166 3.1352 6.7239 4.1717 3.5212 1.6262 1.0818 2.9636 3.1868 1.2408 1.5171 1.9144 2.8108 2.9111 2.6545 4.3323 3.5653 5.3100 2.7625 4.4049 3.5258 2.9245 3.0783 2.8250 4.1688 2.5687 6.2188 4.6808 2.0228 1.7649 6.0037 4.1257 8.1661 8.3797 2.0284 5.1113 4.2829 4.2078 1.6838 1.4182 1.3559 4.0763 2.9513 1.2690 2.9277 3.0063 3.2926 1.4334 1.2326 1.8089 1.8210 5.5294 1.6809 2.5585 1.3562 6.0138 1.3094 1.9652 2.1198 1.7362 2.5079 1.5637 2.1845 1.8290 2.6605 2.5762 3.7988 2.2146 1.0534 2.8251 1.1167 2.4822 1.9298 3.3930 2.1985 1.9760 1.3990 1.4975 1.5001 1.4330 1.4403 1.3939 1.2028 6.3251 1.2368 1.1983 1.2040 2.3252 1.0684 1.0672 1.0601 1.0550 1.0653 1.0456 1.3576 1.1593 1.3883 1.0479 1.0912 1.7088 2.1202 5.2391 6.0785 10.0467 3.7152 7.0063 1.0836 1.0358 1.0363 1.0533 1.0439 1.0363 1.0618 1.1005 1.0994 1.0994 1.0993 1.0998 1.1018 1.1008 1.0986 1.0996 1.1001 1.0888 1.0868 1.0933 1.0999 1.0950 1.0803 1.0766 0.0007 0.0009 0.0043 0.0053 0.0098 0.0174 0.0119 0.0204 0.0250 0.0260 0.0825 0.0552 0.0538 0.0397 0.0268 0.0824 0.0979 0.0416 0.0571 0.0729 0.1135 0.1349 0.1380 0.2572 0.2178 0.3653 0.2302 0.3850 0.3268 0.2862 0.3220 0.3449 0.5886 0.3891 1.0928 0.9635 0.4307 0.3819 1.3320 0.9255 2.0969 2.3754 0.5783 1.4898 1.3467 1.4314 0.5849 0.5144 0.4953 1.5999 1.1947 0.5302 1.2463 1.3752 1.5870 0.7104 0.6170 0.9338 0.9729 2.9940 0.9154 1.4118 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