Gaussian 09 GINC-KIMIK2069 CBGUSER 000201955 EM64L-G09RevD.01 8-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 361.70319999999975 0 1 AuxInfo=1/0/N:27,26,24,19,20,17,18,15,23,13,9,10,11,12,21,14,16,25,22,1,8,6,5,4,7,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,25.2/rA:55ClNNN2N2NN2NCCCCCC3CC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;s2;s3;s13;s4s5s15;s14;s14;s17;s18;s1s19s20;s4s6s7;s6;s23;s5s7s8;s24;s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s23;s23;s24;s24;s6;s26;s26;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4987.inp" -scrdir="/scratch/" chk=000201955.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 000201955 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 23 23 23 24 24 24 26 26 26 27 27 27 21 9 10 13 11 12 14 16 22 16 25 22 23 48 22 25 25 54 55 11 28 29 12 30 31 32 33 34 35 15 36 37 17 18 16 38 39 19 40 20 41 21 42 21 43 24 44 45 26 46 47 27 49 50 51 52 53 1.7263 1.4992 1.4993 1.499 1.496 1.4962 1.4177 1.3703 1.3914 1.3676 1.3946 1.3783 1.4828 1.0208 1.3922 1.381 1.3784 1.0081 1.0082 1.5422 1.1122 1.1119 1.5417 1.1117 1.1125 1.1136 1.1137 1.1136 1.1136 1.5379 1.111 1.1143 1.4179 1.4179 1.5018 1.1134 1.1162 1.3916 1.0893 1.3916 1.0893 1.3968 1.0906 1.3968 1.0905 1.5367 1.1134 1.1177 1.5341 1.1093 1.1064 1.5266 1.1078 1.1087 1.096 1.0962 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 9 9 10 11 11 12 16 16 22 22 23 22 25 25 54 2 2 2 11 11 28 2 2 2 12 12 30 3 3 3 9 9 32 3 3 3 10 10 34 2 2 2 15 15 36 3 3 17 13 13 13 16 16 38 4 4 5 14 14 19 14 14 20 17 17 21 18 18 21 1 1 19 4 4 6 6 6 6 24 24 44 23 23 23 26 26 46 5 5 7 24 24 24 27 27 49 26 26 26 51 51 52 2 2 2 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 13 13 12 14 14 22 25 23 48 48 25 54 55 55 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 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109.6698 109.6242 105.9668 111.7627 111.1498 111.6382 107.3808 107.3493 107.32 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 22 22 16 16 25 25 16 16 23 23 48 48 22 22 22 48 48 48 25 25 22 22 54 54 55 55 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 3 3 18 18 3 3 17 17 13 13 38 38 39 39 14 14 40 40 14 14 41 41 17 17 42 42 18 18 43 43 6 6 6 44 44 44 45 45 45 23 23 23 46 46 46 47 47 47 24 24 24 49 49 49 50 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 22 22 16 16 25 25 22 22 22 22 23 23 23 23 23 23 22 22 25 25 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 11 28 29 11 28 29 12 30 31 12 30 31 15 36 37 15 36 37 9 32 33 9 32 33 10 34 35 10 34 35 17 18 17 18 5 15 6 7 4 15 7 8 4 7 4 7 24 44 45 24 44 45 4 6 5 8 5 7 5 7 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 16 38 39 16 38 39 16 38 39 19 40 19 40 20 41 20 41 4 5 4 5 4 5 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 26 46 47 26 46 47 26 46 47 27 49 50 27 49 50 27 49 50 51 52 53 51 52 53 51 52 53 60.9528 -61.5649 179.5005 -175.7563 61.726 -57.2086 -61.0687 -179.8861 61.4392 175.8145 56.9971 -61.6775 154.0579 -83.1675 35.268 -83.7997 38.9749 157.4104 58.731 178.3565 -62.8588 -160.7616 -41.1361 77.6486 -58.7351 62.8627 -178.35 160.7594 -77.6429 41.1445 24.1593 -161.8629 161.7782 -24.2441 1.1502 -178.161 174.6887 -2.2074 0.649 179.9388 -1.6447 176.3653 12.9452 -169.9203 172.5207 -10.3448 90.7289 -147.4823 -31.7016 -68.9203 52.8685 168.6493 1.3206 -175.6944 0.702 -177.3015 9.927 -171.9234 171.8926 -9.9578 -59.3882 -179.3392 63.0155 65.023 -54.9279 -172.5732 -177.5719 62.4771 -55.1682 59.4974 -62.8833 179.4076 177.8648 55.4841 -62.225 -64.8791 172.7402 55.0311 -179.4112 56.9467 -57.6438 55.7946 -67.8474 177.562 -60.1924 176.1655 61.575 173.6774 -5.432 -0.4114 -179.5207 -173.6778 5.4234 0.4118 179.513 -162.734 17.9185 -38.4055 142.247 75.0873 -104.2602 0.3476 -179.7491 179.4654 -0.6314 -0.3484 179.7458 -179.458 0.6362 179.7007 -0.2822 -0.2026 179.8146 -179.7003 0.2826 0.2055 -179.8116 176.2466 -62.279 53.8979 56.6461 178.1206 -65.7026 -61.6137 59.8607 176.0376 -179.8814 -57.912 58.3889 58.8311 -179.1995 -62.8986 -57.1617 64.8077 -178.8914 60.3589 -179.686 -59.8923 -61.8484 58.1067 177.9004 -177.7989 -57.8439 61.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 330 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 17496 LenP2D= 52079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.87D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00105579 0.00000058 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A96 A97 A98 A99 A100 A101 A102 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 3.46073 2.79827 2.79764 2.80932 2.80064 2.79152 2.67141 2.58574 2.60426 2.57897 2.61761 2.58882 2.77908 1.93006 2.60499 2.57901 2.59121 1.92095 1.92100 2.90567 2.11798 2.08953 2.90803 2.08684 2.11884 2.08040 2.10377 2.10548 2.08539 2.90779 2.11193 2.08675 2.70506 2.70494 2.86157 2.09098 2.09215 2.66165 2.06566 2.66595 2.06469 2.65956 2.06761 2.65465 2.06737 2.92464 2.09286 2.08468 2.92039 2.09250 2.09641 2.91762 2.09697 2.09554 2.09049 2.08885 2.09002 1.89637 1.95730 1.97823 1.97544 2.09683 2.08572 2.00844 1.99981 2.16851 2.01199 2.09842 1.99387 2.07411 2.08406 2.12501 1.93023 1.94795 1.90040 1.90272 1.89690 1.88444 1.94275 1.91413 1.93780 1.88502 1.90126 1.88108 1.94741 1.92162 1.92106 1.89032 1.89776 1.88422 1.94687 1.93743 1.90533 1.90485 1.87814 1.88939 1.95027 1.95603 1.88801 1.91571 1.89614 1.85403 2.11853 2.12235 2.04191 1.99744 1.94955 1.90518 1.86891 1.89404 1.84155 2.18584 2.02595 2.07139 2.12260 2.10751 2.05283 2.12142 2.10849 2.05306 2.08584 2.09461 2.10271 2.08620 2.09446 2.10242 2.08693 2.08804 2.10818 2.07023 2.18372 2.02923 1.97964 1.89021 1.87498 1.91975 1.90891 1.88779 1.95639 1.89326 1.91586 1.91650 1.91275 1.86685 2.19463 2.03244 2.05612 1.96638 1.91057 1.90509 1.91066 1.91173 1.85614 1.93800 1.94518 1.93592 1.88157 1.87866 1.88181 1.05703 -1.06445 3.14017 -3.02563 1.13608 -0.94248 -1.04924 -3.13419 1.07205 3.04561 0.96066 -1.11628 2.86467 -1.25994 0.77821 -1.26324 0.89534 2.93348 0.88338 2.98289 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-0.00003 -0.00005 -0.00007 -0.00004 -0.00007 -0.00008 -0.00006 -0.00008 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00007 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 3.46053 2.79829 2.79767 2.80928 2.80057 2.79155 2.67134 2.58574 2.60423 2.57896 2.61758 2.58879 2.77910 1.93005 2.60500 2.57902 2.59118 1.92095 1.92099 2.90567 2.11797 2.08954 2.90809 2.08683 2.11884 2.08049 2.10381 2.10550 2.08538 2.90782 2.11192 2.08674 2.70499 2.70486 2.86155 2.09099 2.09213 2.66165 2.06570 2.66593 2.06471 2.65959 2.06763 2.65471 2.06738 2.92463 2.09286 2.08468 2.92040 2.09250 2.09641 2.91762 2.09697 2.09554 2.09049 2.08885 2.09001 1.89643 1.95721 1.97806 1.97551 2.09658 2.08592 2.00843 1.99979 2.16855 2.01200 2.09839 1.99386 2.07415 2.08405 2.12499 1.93017 1.94792 1.90039 1.90266 1.89702 1.88448 1.94277 1.91409 1.93778 1.88504 1.90126 1.88109 1.94742 1.92143 1.92106 1.89054 1.89774 1.88421 1.94677 1.93745 1.90541 1.90478 1.87820 1.88942 1.95022 1.95598 1.88800 1.91575 1.89623 1.85403 2.11825 2.12251 2.04204 1.99746 1.94954 1.90521 1.86885 1.89407 1.84154 2.18586 2.02590 2.07141 2.12255 2.10735 2.05305 2.12134 2.10846 2.05317 2.08584 2.09464 2.10268 2.08624 2.09446 2.10238 2.08695 2.08805 2.10814 2.07021 2.18373 2.02923 1.97965 1.89021 1.87497 1.91977 1.90889 1.88780 1.95641 1.89327 1.91585 1.91650 1.91274 1.86683 2.19464 2.03243 2.05612 1.96642 1.91055 1.90509 1.91066 1.91172 1.85613 1.93801 1.94519 1.93593 1.88156 1.87865 1.88181 1.05698 -1.06435 3.14024 -3.02592 1.13593 -0.94267 -1.04924 -3.13420 1.07206 3.04581 0.96085 -1.11607 2.86475 -1.25989 0.77822 -1.26328 0.89526 2.93337 0.88348 2.98315 -1.22502 -2.77736 -0.67769 1.39732 -0.86853 1.25982 -2.94188 2.78883 -1.36600 0.71549 0.55095 -2.62135 3.14081 -0.03149 0.00843 -3.12820 3.12235 -0.01329 -0.00002 3.13650 -0.00503 3.13545 0.05425 -3.09277 3.09676 -0.05025 1.60211 -2.54482 -0.50955 -1.43577 0.70048 2.73574 0.00894 -3.12683 0.00087 -3.13959 -0.00187 3.13870 3.14123 -0.00138 -0.97945 -3.09716 1.14261 1.16838 -0.94933 -2.99274 -3.06474 1.10074 -0.94267 0.95712 -1.18998 3.04662 3.05928 0.91218 -1.13441 -1.18531 2.95077 0.90418 -3.04897 1.10706 -0.92268 1.05314 -1.07401 -3.10375 -0.96731 -3.09446 1.15899 3.09548 -0.02241 -0.01677 -3.13465 -3.08907 0.07553 0.02310 -3.09549 -3.05887 0.08734 -0.88818 2.25802 1.09193 -2.04504 0.00104 -3.13283 3.11963 -0.01423 -0.01363 -3.13992 3.10565 -0.02063 -3.14119 0.00933 -0.00736 -3.14003 -3.13579 -0.00313 -0.00958 3.12309 3.13226 -1.03184 1.00231 1.01248 3.13157 -1.11747 -1.05846 1.06063 3.09478 3.13449 -1.01837 1.00669 1.02881 -3.12406 -1.09899 -1.01697 1.11335 3.13842 1.04746 -3.13768 -1.04073 -1.08280 1.01524 3.11220 -3.11168 -1.01364 1.08332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000064 0.005436 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.627090e-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 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 23 23 23 24 24 24 26 26 26 27 27 27 21 9 10 13 11 12 14 16 22 16 25 22 23 48 22 25 25 54 55 11 28 29 12 30 31 32 33 34 35 15 36 37 17 18 16 38 39 19 40 20 41 21 42 21 43 24 44 45 26 46 47 27 49 50 51 52 53 1.8313 1.4808 1.4804 1.4866 1.482 1.4772 1.4137 1.3683 1.3781 1.3647 1.3852 1.3699 1.4706 1.0213 1.3785 1.3648 1.3712 1.0165 1.0165 1.5376 1.1208 1.1057 1.5389 1.1043 1.1212 1.1009 1.1133 1.1142 1.1035 1.5387 1.1176 1.1043 1.4315 1.4314 1.5143 1.1065 1.1071 1.4085 1.0931 1.4108 1.0926 1.4074 1.0941 1.4048 1.094 1.5477 1.1075 1.1032 1.5454 1.1073 1.1094 1.5439 1.1097 1.1089 1.1062 1.1054 1.106 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 A96 A97 A98 A99 A100 A101 A102 9 9 10 11 11 12 16 16 22 22 23 22 25 25 54 2 2 2 11 11 28 2 2 2 12 12 30 3 3 3 9 9 32 3 3 3 10 10 34 2 2 2 15 15 36 3 3 17 13 13 13 16 16 38 4 4 5 14 14 19 14 14 20 17 17 21 18 18 21 1 1 19 4 4 6 6 6 6 24 24 44 23 23 23 26 26 46 5 5 7 24 24 24 27 27 49 26 26 26 51 51 52 2 2 2 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 13 13 12 14 14 22 25 23 48 48 25 54 55 55 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 17 18 18 16 38 39 38 39 39 5 15 15 19 40 40 20 41 41 21 42 42 21 43 43 19 20 20 6 7 7 24 44 45 44 45 45 26 46 47 46 47 47 7 8 8 27 49 50 49 50 50 51 52 53 52 53 53 108.6542 112.1453 113.3443 113.1845 120.1396 119.503 115.0754 114.5804 124.2465 115.2784 120.2306 114.2405 118.838 119.4076 121.7544 110.5938 111.6091 108.8846 109.018 108.6843 107.9704 111.3114 109.6718 111.0277 108.0038 108.9342 107.7777 111.5782 110.101 110.0688 108.3071 108.7338 107.9577 111.5477 111.0068 109.1673 109.1401 107.6098 108.2539 111.7425 112.0722 108.1749 109.7623 108.6408 106.2281 121.3828 121.6019 116.993 114.4449 111.7009 109.159 107.0806 108.5203 105.5129 125.2392 116.0784 118.6817 121.6163 120.7516 117.6186 121.5485 120.8075 117.6314 119.5098 120.0121 120.4767 119.5303 120.004 120.4598 119.5726 119.6357 120.7897 118.6155 125.1177 116.2661 113.4252 108.3012 107.4285 109.9938 109.3724 108.1622 112.0927 108.4758 109.7705 109.8075 109.5923 106.9628 125.7429 116.4503 117.8068 112.6654 109.4678 109.1535 109.4726 109.5342 106.3488 111.0393 111.4507 110.9203 107.8062 107.6392 107.82 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 22 22 16 16 25 25 16 16 23 23 48 48 22 22 22 48 48 48 25 25 22 22 54 54 55 55 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 3 3 18 18 3 3 17 17 13 13 38 38 39 39 14 14 40 40 14 14 41 41 17 17 42 42 18 18 43 43 6 6 6 44 44 44 45 45 45 23 23 23 46 46 46 47 47 47 24 24 24 49 49 49 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 22 22 16 16 25 25 22 22 22 22 23 23 23 23 23 23 22 22 25 25 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 11 28 29 11 28 29 12 30 31 12 30 31 15 36 37 15 36 37 9 32 33 9 32 33 10 34 35 10 34 35 17 18 17 18 5 15 6 7 4 15 7 8 4 7 4 7 24 44 45 24 44 45 4 6 5 8 5 7 5 7 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 16 38 39 16 38 39 16 38 39 19 40 19 40 20 41 20 41 4 5 4 5 4 5 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 26 46 47 26 46 47 26 46 47 27 49 50 27 49 50 27 49 50 51 52 53 51 52 53 51 52 60.5633 -60.9883 179.9188 -173.3557 65.0927 -54.0002 -60.1173 -179.5759 61.424 174.5004 55.0419 -63.9582 164.1334 -72.1892 44.588 -72.3783 51.2991 168.0763 50.6138 170.9073 -70.1959 -159.1421 -38.8486 80.0482 -49.7609 72.1934 -168.5516 159.7873 -78.2584 40.9966 31.5995 -150.1733 179.9852 -1.7876 0.4812 -179.2186 178.9113 -0.7662 -0.0008 179.6919 -0.2801 179.6277 3.1125 -177.1817 177.4234 -2.8708 91.7882 -145.8148 -29.2032 -82.2568 40.1402 156.7518 0.5241 -179.1602 0.0364 -179.8702 -0.0939 179.8215 179.9943 -0.0903 -56.1191 -177.46 65.467 66.9493 -54.3916 -171.4646 -175.5954 63.0636 -54.0094 54.8416 -68.184 174.5566 175.2877 52.2622 -64.9972 -67.9111 169.0633 51.804 -174.6811 63.4384 -52.8573 60.3483 -61.5323 -177.828 -55.4107 -177.2913 66.413 177.3459 -1.2838 -0.9596 -179.5893 -176.9836 4.3382 1.3179 -177.3602 -175.2332 5.0463 -50.8597 129.4198 62.5942 -117.1264 0.063 -179.4938 178.7339 -0.8229 -0.776 -179.9004 177.9425 -1.1819 -179.9826 0.5306 -0.4279 -179.9147 -179.6662 -0.1797 -0.5459 178.9406 179.4682 -59.1183 57.4313 58.0145 179.428 -64.0224 -60.6409 60.7726 177.3222 179.5946 -58.3474 57.6816 58.9495 -178.9925 -62.9636 -58.2668 63.7912 179.8202 60.017 -179.7738 -59.6276 -62.0383 58.1709 178.3171 -178.2854 -58.0762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.70319999999975 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0.00829 -0.12376 0.09281 0.04509 -0.05606 0.06915 0.05649 -0.13662 -0.18956 0.02237 -0.08917 -0.02069 0.05249 0.01067 -0.17594 0.04520 -0.08562 0.12371 -0.07053 -0.74697 -0.19951 0.14519 -0.27542 0.23948 0.17211 0.16445 -0.13007 0.02153 0.01677 0.03617 -0.18379 0.01844 -0.06531 -0.16526 0.22608 0.06251 -0.49464 -0.09572 -0.34386 0.29876 -0.03178 -0.16573 0.23643 0.11908 0.00536 -0.12241 0.18755 0.13242 -0.09894 -0.08791 0.06171 -0.10966 -0.02465 0.13087 -0.06687 0.01361 -0.27120 0.05836 -0.39342 -0.02601 0.33147 0.09658 -0.02520 0.00930 -0.24678 -0.13209 0.02142 0.07371 -0.04883 -0.00001 -0.00007 0.00010 0.00053 0.00078 -0.00393 -0.00662 0.00608 -0.00008 -0.00022 0.00003 -0.00065 -0.00028 0.00058 -0.00011 0.00005 0.00000 0.00038 0.00042 0.00030 0.00134 0.00010 -0.00002 -0.00970 0.00347 0.00670 0.00020 0.00000 0.00058 -0.00680 0.00010 0.00000 0.00029 0.00017 0.00001 -0.00025 0.00006 0.00049 -0.00009 -0.00076 0.00117 0.00019 0.00002 0.00002 0.00025 0.00004 0.00001 0.00004 0.00005 0.00036 0.00001 0.00002 0.00001 0.00002 0.00018 0.00025 0.00018 0.00015 0.00002 0.00000 0.00000 0.00000 0.00206 -0.00225 -0.00117 0.01040 0.00003 -0.00056 0.01127 0.01417 -0.00062 0.00180 -0.00462 -0.00506 -0.00022 -0.00633 0.00312 -0.01022 -0.00833 -0.00799 0.02448 0.02644 0.00775 -0.01429 0.01959 0.01696 -0.03345 0.00663 0.05380 0.03701 -0.07647 0.08093 0.00372 0.03077 0.00619 0.03499 -0.01388 -0.02803 0.00923 0.03368 -0.00069 0.02188 -0.00231 -0.00010 -0.00324 0.01315 -0.00251 0.03401 -0.00150 -0.01087 -0.02134 0.01044 0.01450 -0.00989 -0.00717 0.00312 0.00962 0.00294 -0.01051 0.01022 0.01164 -0.00917 -0.00108 0.00111 -0.00928 0.00590 0.00059 0.00124 -0.00008 -0.00056 -0.01558 0.02952 0.02666 -0.00149 0.00045 -0.05218 0.00961 -0.01995 -0.00090 -0.00189 0.01919 -0.91382 -0.23511 -0.26979 0.06023 -0.27341 0.21818 -0.03721 0.00210 0.08623 -0.30478 1.55912 -0.08287 -0.15597 0.20187 0.41125 0.10253 -0.10494 -0.11065 -0.25652 0.01905 -0.08311 0.07365 -0.18289 -0.07532 0.13316 0.01701 0.04107 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0.64554 -0.08605 0.46573 -0.48022 -0.30034 -0.29580 -0.11286 -0.12757 -0.11286 0.09058 0.21985 0.06577 -0.11660 0.08766 -0.17378 -0.16095 -0.01432 -0.06738 0.08584 0.25526 -0.15760 0.06899 0.03162 -0.14539 -0.09926 -0.17865 0.21697 0.01143 0.00584 -0.17490 -0.01045 0.00182 0.01758 -0.26921 0.19462 0.00913 0.28280 -0.03099 0.48373 0.05864 -0.39348 -0.28425 0.06658 0.10195 0.30021 0.11898 -0.28479 0.08059 -0.00801 0.00023 0.00058 0.00029 -0.00113 -0.00371 -0.02124 0.06180 0.00072 -0.01739 -0.00348 -0.00337 0.00396 0.00169 -0.00088 -0.01146 0.00592 -0.00019 0.00105 0.00345 0.00178 0.00472 0.00043 -0.00003 -0.01316 -0.00875 0.00082 0.00451 0.01455 -0.00105 0.02204 -0.00023 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -6.0547 0.8427 0.5939 6.1419 -188.1049 -147.1998 -170.6117 8.7620 -3.4973 7.4511 -19.4661 21.4390 -1.9729 8.7620 -3.4973 7.4511 -776.6722 121.2448 -44.2853 -75.6305 78.6693 -20.9444 -87.3107 40.3464 17.2718 -49.4317 -31406.9911 -3886.7109 -734.8007 360.2556 -178.6830 -714.1612 -241.1952 -157.3557 -380.3543 -4986.3197 -5067.5965 -727.5494 86.2334 -191.0929 -227.4275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.70319999999975 AuxInfo=1/0/N:27,26,24,19,20,17,18,15,23,13,9,10,11,12,21,14,16,25,22,1,8,6,5,4,7,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,25.2/rA:55ClNNN2N2NN2NCCCCCC3CC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;s2;s3;s13;s4s5s15;s14;s14;s17;s18;s1s19s20;s4s6s7;s6;s23;s5s7s8;s24;s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s23;s23;s24;s24;s6;s26;s26;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050899 0.0431261 0.0382968 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= 300 300 300 300 301 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 17414 LenP2D= 51823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.46D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 299 299 299 299 299 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1582.06724115166 -1582.19350234234 -0.126261190680 -1582.53793079764 -0.344428455301 -1582.53786842715 0.000062370492 -1582.55730914964 -0.019440722494 -1582.55901191285 -0.001702763208 -1582.55910027216 -0.000088359305 -1582.55910620892 -0.000005936760 -1582.55890978304 0.000196425880 -1582.55891457992 -0.000004796890 -1582.55891118019 0.000003399733 -1582.55891560888 -0.000004428688 -1582.55891572308 -0.000000114199 -1582.55891572467 -0.000000001595 -1582.55891572497 -0.000000000295 -1582.55891572502 -0.000000000049 -1582.55891573 16 1.575949670203e+03 -8.448386030635e+03 2.918079047526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 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. -2.38211314e+00 3.31535425e-01 2.33666489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046878612 -0.011262318 -0.000348949 0.002465543 0.005345984 0.017301510 -0.006442122 0.000372240 -0.015750207 -0.012284245 -0.004247234 -0.001353023 -0.003464776 0.005134615 0.004399471 0.016109648 -0.007380841 -0.002686690 0.006915740 0.001259488 0.000669580 0.002154225 -0.004494730 -0.009479621 -0.000802714 -0.000990336 -0.011951787 -0.002560695 -0.000469122 -0.013234134 0.002761629 0.002194177 0.010770222 0.001457735 -0.001907932 0.010452043 0.001723618 0.004312558 -0.012421196 -0.011832195 0.003241605 0.006604587 0.003140729 -0.000794502 -0.002472188 -0.017977289 -0.002564625 0.002450260 -0.005192685 0.004170388 -0.000786018 -0.006670925 -0.001397508 -0.000453902 0.004180355 0.004329890 -0.001026766 0.001645443 -0.005849556 -0.000341593 -0.022354622 0.005363021 0.000527644 0.004827261 0.016097374 0.004129477 -0.000093487 0.007952253 -0.004957093 0.003176408 -0.000270502 -0.001283292 -0.000088246 -0.014033778 -0.006755336 0.000745831 -0.000580196 -0.001745239 0.000779895 -0.006297706 -0.000890969 0.000809372 -0.002052123 0.003085430 0.000388336 -0.003603940 0.000446348 0.003105483 0.002240179 0.000249295 0.001313492 0.002811884 0.002769577 -0.008141798 -0.004798394 -0.000241980 -0.000737907 -0.001443400 0.000698672 0.000005649 0.001560839 0.000520600 -0.005096342 0.007843489 -0.001039695 0.001698226 -0.001596684 0.001978218 0.002045508 -0.006534582 -0.000809013 -0.004088634 0.004841557 0.001509003 0.000198283 0.000390062 0.005660117 0.002864745 0.001338414 -0.000361805 0.001900244 -0.002464415 -0.000092724 0.002089307 0.001622616 -0.000214401 0.001147144 -0.002344808 0.000041770 0.001611379 -0.001915071 0.003081092 -0.007396324 0.003220664 0.007339215 0.000470744 0.000946093 -0.002010893 -0.002956611 0.000131363 -0.000750174 0.001200450 0.005082729 0.001688404 -0.001179380 0.000646297 -0.000268839 0.000321543 0.000917447 0.000364965 -0.006058235 0.000642391 0.002936050 0.000470890 -0.005899423 -0.002796471 0.004831850 0.001100837 0.003936220 0.009527365 0.002208821 0.001851953 -0.009543450 -0.002125552 0.001062278 0.046878612 0.006629424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1582.57414812920 -1582.57411846561 0.000029663590 -1582.57406851284 0.000049952765 -1582.57407318840 -0.000004675553 -1582.57407185785 0.000001330544 -1582.57407348197 -0.000001624119 -1582.57407352014 -0.000000038171 -1582.57407352040 -0.000000000256 -1582.57407352055 -0.000000000150 -1582.57407352046 0.000000000088 -1582.57407352 10 1.575749922779e+03 -8.425824225404e+03 2.906806892388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.686935 -14.024820 -14.021680 -14.016637 -13.993501 -13.991661 -13.990797 -13.987841 -10.009275 -10.004011 -9.976082 -9.946858 -9.946762 -9.931558 -9.930938 -9.930839 -9.923012 -9.922993 -9.914897 -9.909827 -9.909407 -9.903849 -9.902826 -9.897725 -9.895341 -9.893226 -9.883975 -9.165929 -6.991599 -6.977908 -6.977810 -0.943198 -0.879598 -0.874701 -0.849786 -0.835771 -0.804529 -0.790519 -0.783397 -0.743169 -0.718026 -0.704248 -0.700958 -0.677926 -0.668465 -0.660717 -0.625087 -0.602028 -0.595286 -0.589524 -0.567409 -0.548668 -0.545381 -0.531846 -0.528477 -0.521932 -0.499520 -0.483165 -0.482518 -0.457890 -0.452568 -0.434645 -0.429845 -0.424044 -0.422353 -0.415921 -0.413845 -0.409030 -0.404580 -0.398063 -0.393513 -0.388758 -0.384878 -0.379997 -0.373474 -0.364737 -0.357303 -0.346485 -0.344947 -0.337614 -0.330508 -0.329270 -0.326926 -0.321391 -0.315387 -0.312049 -0.309144 -0.304541 -0.300816 -0.300056 -0.292896 -0.290196 -0.283713 -0.282723 -0.272500 -0.254262 -0.232978 -0.226903 -0.214459 -0.208988 -0.206568 -0.200585 -0.169991 -0.162379 -0.053687 -0.038773 -0.032844 -0.021611 -0.001042 0.065174 0.065948 0.073819 0.074852 0.077178 0.087111 0.088906 0.092820 0.094734 0.099546 0.101803 0.107635 0.110287 0.122768 0.123244 0.127385 0.131915 0.133802 0.139144 0.143881 0.145314 0.148466 0.156011 0.158191 0.161204 0.162736 0.166263 0.168955 0.169914 0.174399 0.177233 0.179775 0.181404 0.188371 0.190850 0.194540 0.199288 0.201998 0.203680 0.205223 0.209741 0.218938 0.221824 0.225616 0.229892 0.230615 0.239253 0.246152 0.250079 0.252651 0.259299 0.264119 0.270809 0.271843 0.282978 0.284452 0.289717 0.294163 0.296142 0.298881 0.308026 0.310747 0.314072 0.317119 0.322781 0.330850 0.337086 0.338949 0.343651 0.344265 0.348120 0.351411 0.354089 0.356343 0.360953 0.368767 0.371129 0.374955 0.380126 0.386530 0.389400 0.395268 0.396128 0.402949 0.408445 0.412973 0.417704 0.421105 0.425703 0.428599 0.432848 0.436348 0.437733 0.440223 0.459078 0.463097 0.468530 0.469800 0.476328 0.485674 0.490827 0.504359 0.506665 0.510281 0.514480 0.525872 0.540191 0.543469 0.557655 0.572761 0.582106 0.592884 0.609315 0.610681 0.621965 0.623779 0.626298 0.635868 0.643134 0.671442 0.689036 0.697308 0.702042 0.710511 0.717458 0.719612 0.729354 0.738080 0.762358 0.772998 0.784764 0.801379 0.822548 0.829274 0.830624 0.839521 0.852989 0.855949 0.863738 0.875626 0.883346 0.898448 0.907773 0.921445 0.923624 0.939674 0.945141 0.951952 0.961561 0.966722 0.970704 0.997727 0.999967 1.006328 1.018262 1.024852 1.030542 1.031708 1.041839 1.050120 1.066410 1.070884 1.080852 1.084463 1.101203 1.106370 1.116297 1.123434 1.139176 1.143211 1.149722 1.156801 1.168953 1.173244 1.194765 1.201789 1.229134 1.241436 1.265148 1.280106 1.285040 1.299931 1.309228 1.364266 1.365742 1.408753 1.452643 1.459929 1.489318 1.514678 1.543032 1.564364 1.578220 1.605961 5.890661 5.921551 5.925469 8.819348 22.287808 22.430291 22.454845 22.468723 22.502698 22.515856 22.542378 22.569599 22.573866 22.585514 22.596718 22.628538 22.633585 22.640428 22.663847 22.677677 22.689312 22.701694 22.778045 31.451220 31.486816 31.513205 31.548053 31.559546 31.566332 31.587117 217.720503 137.016932 22.045374 22.045750 22.047275 22.045636 22.048959 22.045234 22.044987 15.957517 15.957069 15.956360 15.956842 15.957014 15.958746 15.957338 15.957436 15.956765 15.957562 15.958048 15.954966 15.954840 15.954890 15.954863 15.955122 15.959060 15.957874 15.957725 21.398124 20.479265 20.497599 20.497360 1.801590 1.921688 1.714650 1.935811 1.800760 2.037161 1.953847 2.129756 2.243185 1.397820 1.481950 1.539148 1.604223 1.855333 1.517499 1.808202 1.676337 1.446071 1.727417 1.587151 1.563062 1.543255 1.504876 1.461133 1.265554 1.291122 1.562583 1.182947 1.512140 1.576234 1.300706 1.392112 1.255649 1.085671 0.964462 1.312554 1.479584 1.465797 1.176824 1.374358 1.404518 1.112541 1.202254 1.182643 1.064360 1.439395 1.170460 1.303544 1.128124 1.397284 1.317940 1.729574 1.284501 1.150104 1.189948 1.391798 1.606030 1.676238 1.397295 1.231733 1.505048 1.642575 1.045241 1.384136 2.365485 1.816187 1.139278 1.775592 1.912428 1.905287 1.823703 1.678087 1.658875 1.828426 1.364690 1.999364 1.631934 2.630761 1.404394 1.298174 1.425410 1.498179 1.912329 1.205960 1.197434 1.440263 1.285031 1.308235 1.321865 1.386690 1.282468 1.284723 1.136177 1.013829 1.438335 1.366718 1.344188 1.299232 1.320220 1.528094 1.262308 1.399175 1.403740 1.372349 1.318524 1.337702 1.199988 1.203882 1.378833 1.293097 1.396522 1.380795 1.550673 1.371488 1.198223 1.520740 1.089755 1.395486 1.714289 1.595030 1.497554 1.357417 1.372027 1.485788 1.611987 1.578116 1.555890 1.537640 1.890360 1.510227 1.558511 1.337386 1.526195 1.393599 1.649233 1.666132 1.684947 1.351385 1.719344 1.761944 1.422112 1.834319 1.669624 1.424439 1.456407 1.870422 1.748716 1.523750 1.710517 1.785091 1.578382 1.768404 1.604321 2.129602 1.907663 1.930233 1.823368 2.055405 1.822700 1.796244 1.950012 1.886466 2.221935 1.709888 2.138319 2.494555 1.849920 2.067074 1.923516 2.014748 2.268349 2.188169 2.108283 2.151881 2.410284 2.226977 2.403620 2.243825 2.508288 2.219805 1.909457 2.021681 3.404895 2.454696 1.978112 2.245537 3.744558 2.272234 2.054633 2.135130 2.390452 2.042460 2.055912 2.935920 2.258871 2.133374 2.626635 2.313253 2.123214 2.354228 2.895451 2.489383 2.292842 2.219720 2.442574 2.335732 2.508450 2.410757 2.274213 2.919528 2.568466 2.663687 2.639812 2.681978 2.874439 2.743589 2.727365 2.535856 2.770974 2.852056 2.874269 2.819378 3.122549 2.980354 2.923462 2.777677 2.953889 2.922287 2.904782 2.875503 2.964790 2.910659 2.918250 2.565157 2.793109 2.917946 2.686603 2.829425 2.738459 2.958742 2.575498 2.645282 2.649812 2.621038 2.703306 2.703739 3.071385 2.808411 2.646642 2.729761 2.693891 2.661664 2.593817 2.673356 2.701121 2.731495 3.106763 2.751423 3.015779 2.744311 3.133102 3.470385 2.784874 3.871510 3.473390 3.058750 3.152418 4.019032 3.318878 4.071134 3.680867 3.699377 16.520130 16.516252 16.581164 34.858020 57.408971 57.395615 57.400419 57.408966 57.413941 57.403332 57.408777 57.411342 57.408507 57.404951 57.399700 57.384311 57.392433 57.388373 57.372764 57.390897 57.382940 57.396902 57.382217 80.072379 80.073217 80.075278 80.071605 80.070369 80.070170 80.070711 561.914991 1.575749922779D+03 PT14187.900S Wed Nov 8 10:11:41 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74380 1.22407 0.97413 1.01021 1.08379 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276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74382 1.22403 0.97444 1.01059 1.08496 0.92886 1.78307 1.80195 1.80265 0.22890 0.22750 0.22801 0.67205 0.91160 0.91464 0.59971 0.95632 0.99098 1.15942 0.83084 0.83117 0.76542 0.89826 0.89879 1.20987 0.06502 0.02786 0.39078 1.15916 0.83109 0.81207 0.74001 0.92897 0.93393 1.21189 0.07767 0.06463 0.41080 1.15968 0.83036 0.87893 0.74206 0.91058 1.06313 0.98020 -0.10526 0.30549 0.32060 1.15971 0.83034 0.88192 0.74258 1.01460 0.98692 0.94484 0.13158 0.17215 0.25520 1.15910 0.83120 0.82156 0.70939 0.97485 1.02652 1.12215 0.13271 0.20279 0.34781 1.15965 0.83045 0.87731 0.72181 1.09332 0.92677 0.93960 0.27432 0.07213 0.22690 1.15907 0.83134 0.82400 0.71977 1.00189 1.02911 1.12424 0.18073 0.28705 0.42665 1.17433 0.81416 0.73140 0.62496 0.84418 0.86843 0.92204 0.05370 0.13397 0.19547 1.17431 0.81413 0.72899 0.64545 0.89321 0.84070 0.90523 0.07840 0.09782 0.18026 1.17430 0.81416 0.73127 0.64116 0.90491 0.80981 0.92641 0.09328 0.09625 0.19057 1.17429 0.81418 0.73018 0.64589 0.84338 0.86116 0.93980 0.06396 0.12711 0.20694 1.17433 0.81417 0.73279 0.62506 0.79027 0.92436 0.91531 0.01947 0.14772 0.19115 1.17441 0.81411 0.76699 0.29996 0.84033 0.93324 0.79444 -0.09549 -0.19929 0.18387 1.17423 0.81410 0.72552 0.63913 0.85436 0.91346 0.92335 0.07900 0.16555 0.19548 1.17452 0.81405 0.78430 0.35695 0.92672 0.82129 0.76440 -0.05974 0.15918 0.18569 1.17432 0.81414 0.74716 0.52857 0.90358 0.92478 0.80269 0.05256 0.15306 0.26418 1.17432 0.81413 0.74637 0.53566 0.92075 0.90719 0.80543 0.06720 0.11339 0.27415 1.17439 0.81408 0.75278 0.52593 0.93007 0.91217 0.77237 0.08162 0.03044 0.23280 1.17438 0.81406 0.75184 0.53350 0.90887 0.93416 0.77233 -0.01593 0.12260 0.23157 1.17446 0.81404 0.74475 0.64716 0.74749 0.93508 0.86175 -0.04335 -0.01762 0.25214 1.17441 0.81428 0.78390 0.22836 0.88243 0.84954 0.80711 0.13444 0.11981 0.16509 1.17431 0.81425 0.73173 0.64073 0.97375 0.78750 0.87320 0.21690 0.03942 0.13769 1.17432 0.81424 0.72809 0.60000 0.92178 0.85103 0.87997 0.19297 0.03233 0.14002 1.17444 0.81425 0.78480 0.22376 0.88952 0.83878 0.79912 0.26825 0.07447 0.13853 1.17430 0.81431 0.72406 0.60858 0.91846 0.85184 0.88156 0.18697 0.04267 0.13592 1.17426 0.81437 0.72489 0.68633 0.91792 0.88343 0.89846 0.23240 0.16592 0.19538 0.50934 0.30738 0.51506 0.27231 0.51686 0.27693 0.50889 0.30517 0.51816 0.28083 0.51066 0.26945 0.51058 0.27302 0.51592 0.27351 0.51077 0.29697 0.51368 0.25820 0.51047 0.25901 0.50553 0.24304 0.51754 0.26249 0.51793 0.24872 0.51265 0.23997 0.51279 0.24020 0.51448 0.27581 0.50906 0.24378 0.51186 0.26905 0.51312 0.30347 0.49220 0.19371 0.51392 0.29576 0.51348 0.28544 0.51087 0.27929 0.51126 0.27166 0.51072 0.27557 0.48794 0.17930 0.48854 0.18016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.084115 -0.077420 -0.170211 -0.085779 -0.119833 -0.328073 -0.122273 -0.583838 -0.362647 -0.358508 -0.382115 -0.406889 -0.334635 0.487443 -0.484188 0.072646 -0.365044 -0.358587 -0.226639 -0.227388 -0.115894 0.040637 -0.389479 -0.334745 -0.005920 -0.338670 -0.693353 0.183279 0.212626 0.206204 0.185939 0.201016 0.219891 0.216394 0.210567 0.192252 0.228126 0.230516 0.251432 0.219966 0.233354 0.247381 0.247015 0.209710 0.247164 0.219093 0.183405 0.314094 0.190320 0.201079 0.209840 0.217087 0.213713 0.332758 0.331299 0.00000 -2.69610127e+00 4.72573088e-01 2.97490560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8528 1.2012 0.7561 6.9982 -195.9784 -148.5537 -170.2093 8.9424 -1.9630 9.2544 -24.3980 23.0267 1.3712 8.9424 -1.9630 9.2544 -885.5730 121.0090 -37.6576 -71.9203 98.6022 -14.9996 -92.8557 40.5071 16.4538 -34.6702 -32865.3588 -3978.4301 -667.1297 456.2787 -18.8036 -677.3671 -251.1301 -138.5954 -408.7501 -5143.7808 -5151.2908 -737.0018 158.2814 -191.4513 -216.9500 0 -1582.5740735 4.933E-9 1.327E-4 -18.1392867,17.1198222,1.0194645,6.6484582,-1.4594152,6.8804505 C01 [X(C19H28Cl1N7)] -2.6961013 0.4725731 0.2974906 @ -0.000493833 0.000114934 0.000025549 -0.000089498 -0.000146355 -0.000171643 -0.000203693 0.000006925 0.000242543 -0.000131971 -0.000126451 0.000033132 -0.000081577 -0.000066405 -0.000112677 0.000096281 -0.000053360 0.000128844 0.000013189 0.000117813 -0.000068551 0.000035465 -0.000051872 -0.000006594 0.000336862 0.000345771 -0.000060597 -0.000074723 -0.000196570 0.000041248 -0.000095403 0.000192250 0.000080566 0.000145169 -0.000104106 0.000092923 -0.000220622 0.000128955 -0.000122078 0.000257445 -0.000205250 -0.000216443 0.000212116 -0.000158676 0.000197501 0.000039739 0.000291894 0.000056329 0.000110436 0.000030246 0.000104121 0.000001064 0.000009341 -0.000053587 -0.000456523 0.000057981 -0.000000539 -0.000304414 0.000189283 0.000044490 0.000946747 -0.000303713 -0.000030062 0.000017126 -0.000114683 0.000087913 -0.000013125 0.000003562 -0.000086551 0.000039903 0.000041146 -0.000039600 -0.000020362 -0.000058579 0.000008107 0.000001498 -0.000031712 0.000036090 0.000009553 0.000019766 -0.000036464 -0.000013110 -0.000081987 0.000027372 -0.000031873 -0.000086405 -0.000008298 0.000011416 0.000052371 -0.000031471 -0.000009836 0.000094884 0.000000658 -0.000001785 -0.000087333 -0.000053599 -0.000011317 -0.000023523 -0.000061629 -0.000011835 -0.000004877 -0.000074885 -0.000083238 0.000073187 0.000049529 0.000027993 -0.000037901 0.000103510 0.000031218 -0.000104950 -0.000000711 -0.000072096 0.000027350 -0.000114803 0.000014394 0.000106627 -0.000025833 -0.000031176 0.000039395 0.000043366 0.000057757 0.000004582 -0.000023792 0.000068375 0.000030079 0.000003701 0.000038651 -0.000073494 -0.000015190 -0.000002376 0.000008551 0.000062915 0.000008524 -0.000009425 0.000008278 0.000004021 0.000005053 -0.000011970 -0.000025723 0.000018716 0.000002602 -0.000000382 0.000059173 -0.000074267 -0.000020449 0.000010006 -0.000008080 0.000014464 -0.000002220 -0.000002261 -0.000049292 0.000009910 0.000034772 -0.000000395 -0.000029001 -0.000025362 0.000032846 0.000008206 0.000046586 0.000005306 0.000035712 -0.000010166 -0.000026931 0.000025176 -0.000014942 361.70319999999975 AuxInfo=1/0/N:27,26,24,19,20,17,18,15,23,13,9,10,11,12,21,14,16,25,22,1,8,6,5,4,7,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,25.2/rA:55ClNNN2N2NN2NCCCCCC3CC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;s2;s3;s13;s4s5s15;s14;s14;s17;s18;s1s19s20;s4s6s7;s6;s23;s5s7s8;s24;s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s23;s23;s24;s24;s6;s26;s26;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000201955 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H28ClN7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.70319999999975 0 1 AuxInfo=1/0/N:27,26,24,19,20,17,18,15,23,13,9,10,11,12,21,14,16,25,22,1,8,6,5,4,7,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,25.2/rA:55ClNNN2N2NN2NCCCCCC3CC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;s2;s3;s13;s4s5s15;s14;s14;s17;s18;s1s19s20;s4s6s7;s6;s23;s5s7s8;s24;s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s23;s23;s24;s24;s6;s26;s26;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6170.inp" -scrdir="/scratch/" chk=000201955-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 000201955 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000963 0.000151 0.120128 0.023273 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.493229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2360.6933174629 334 772 334 104 104 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 55 55 55 1.00e+00 60 F C19H28ClN7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.70319999999975 AuxInfo=1/0/N:27,26,24,19,20,17,18,15,23,13,9,10,11,12,21,14,16,25,22,1,8,6,5,4,7,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,25.2/rA:55ClNNN2N2NN2NCCCCCC3CC3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s3s9;s3s10;s2;s3;s13;s4s5s15;s14;s14;s17;s18;s1s19s20;s4s6s7;s6;s23;s5s7s8;s24;s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s23;s23;s24;s24;s6;s26;s26;s27;s27;s27;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050899 0.0431261 0.0382968 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= 24753 NPrTT= 123906 LenC2= 17414 LenP2D= 51823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.46D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 300 300 300 300 301 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1582.09628927484 -1582.21777833768 -0.121489062847 -1582.55640824141 -0.338629903722 -1582.55741916303 -0.001010921621 -1582.57261597666 -0.015196813637 -1582.57397961417 -0.001363637507 -1582.57406224478 -0.000082630606 -1582.57406883580 -0.000006591021 -1582.57397627435 0.000092561448 -1582.57398096180 -0.000004687456 -1582.57397805438 0.000002907429 -1582.57398180169 -0.000003747315 -1582.57398188783 -0.000000086135 -1582.57398188868 -0.000000000854 -1582.57398188892 -0.000000000237 -1582.57398188894 -0.000000000023 -1582.57398189 16 1.575750405919e+03 -8.425825045943e+03 2.906807340672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 402653184 MDV= 402423823 LenX= 402423823 LenY= 402311826 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652296 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= 570000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 5.87D+02 1.35D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 2.00D+02 2.16D+00. 165 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 9.45D-01 1.68D-01. 165 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.27D-03 4.35D-03. 97 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.87D-07 5.55D-05. 13 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 2.01D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.90D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 772 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.972 9.046 288.960 -4.665 10.176 157.534 599.467 4.081 526.408 -11.767 34.482 268.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8789.800S Wed Nov 8 10:48:31 2017 -100.68693 -14.02483 -14.02168 -14.01665 -13.99350 -13.99162 -13.99078 -13.98783 -10.00926 -10.00401 -9.97607 -9.94687 -9.94677 -9.93155 -9.93093 -9.93083 -9.92299 -9.92297 -9.91488 -9.90984 -9.90942 -9.90386 -9.90284 -9.89772 -9.89534 -9.89322 -9.88397 -9.16593 -6.99160 -6.97791 -6.97781 -0.94319 -0.87960 -0.87470 -0.84978 -0.83576 -0.80453 -0.79053 -0.78340 -0.74317 -0.71802 -0.70424 -0.70095 -0.67793 -0.66847 -0.66071 -0.62509 -0.60203 -0.59528 -0.58952 -0.56741 -0.54867 -0.54538 -0.53184 -0.52847 -0.52193 -0.49952 -0.48316 -0.48252 -0.45789 -0.45257 -0.43464 -0.42984 -0.42404 -0.42235 -0.41591 -0.41384 -0.40903 -0.40458 -0.39806 -0.39351 -0.38876 -0.38487 -0.38000 -0.37347 -0.36473 -0.35730 -0.34648 -0.34494 -0.33762 -0.33050 -0.32927 -0.32693 -0.32139 -0.31538 -0.31205 -0.30914 -0.30453 -0.30081 -0.30005 -0.29290 -0.29019 -0.28372 -0.28272 -0.27250 -0.25427 -0.23298 -0.22691 -0.21446 -0.20898 -0.20656 -0.20059 -0.16997 -0.16239 -0.05368 -0.03879 -0.03284 -0.02162 -0.00105 0.06518 0.06595 0.07384 0.07487 0.07719 0.08711 0.08891 0.09283 0.09474 0.09955 0.10180 0.10764 0.11029 0.12277 0.12325 0.12738 0.13193 0.13381 0.13915 0.14388 0.14532 0.14847 0.15602 0.15819 0.16121 0.16274 0.16629 0.16896 0.16991 0.17440 0.17724 0.17978 0.18142 0.18839 0.19086 0.19458 0.19929 0.20201 0.20367 0.20523 0.20980 0.21896 0.22184 0.22563 0.22990 0.23064 0.23925 0.24618 0.25008 0.25272 0.25931 0.26412 0.27082 0.27185 0.28298 0.28440 0.28971 0.29417 0.29618 0.29890 0.30803 0.31074 0.31408 0.31711 0.32278 0.33086 0.33706 0.33896 0.34365 0.34428 0.34816 0.35142 0.35410 0.35634 0.36097 0.36878 0.37114 0.37497 0.38014 0.38655 0.38938 0.39527 0.39614 0.40296 0.40846 0.41290 0.41771 0.42109 0.42571 0.42859 0.43286 0.43634 0.43776 0.44020 0.45908 0.46310 0.46853 0.46980 0.47633 0.48569 0.49083 0.50437 0.50667 0.51029 0.51452 0.52587 0.54017 0.54348 0.55766 0.57278 0.58212 0.59290 0.60931 0.61068 0.62197 0.62378 0.62632 0.63585 0.64315 0.67147 0.68904 0.69732 0.70206 0.71051 0.71746 0.71962 0.72937 0.73809 0.76237 0.77301 0.78478 0.80139 0.82256 0.82927 0.83069 0.83954 0.85298 0.85596 0.86372 0.87564 0.88334 0.89845 0.90778 0.92145 0.92362 0.93969 0.94514 0.95196 0.96157 0.96671 0.97069 0.99774 0.99997 1.00635 1.01828 1.02486 1.03055 1.03173 1.04182 1.05015 1.06641 1.07084 1.08085 1.08448 1.10120 1.10637 1.11631 1.12345 1.13919 1.14322 1.14973 1.15680 1.16896 1.17324 1.19478 1.20180 1.22913 1.24143 1.26517 1.28009 1.28507 1.29993 1.30927 1.36428 1.36573 1.40885 1.45267 1.45992 1.48933 1.51469 1.54302 1.56436 1.57820 1.60600 5.89066 5.92155 5.92546 8.81936 22.28780 22.43030 22.45485 22.46873 22.50271 22.51587 22.54237 22.56960 22.57386 22.58552 22.59673 22.62855 22.63358 22.64043 22.66386 22.67769 22.68932 22.70169 22.77804 31.45122 31.48681 31.51321 31.54809 31.55955 31.56632 31.58713 217.72051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.084110 -0.077272 -0.170343 -0.085944 -0.120071 -0.328012 -0.122356 -0.583874 -0.362550 -0.358457 -0.382077 -0.406701 -0.334642 0.487338 -0.484212 0.072925 -0.365079 -0.358619 -0.226615 -0.227424 -0.115852 0.040654 -0.389501 -0.334748 -0.005756 -0.338572 -0.693331 0.183238 0.212580 0.206153 0.185875 0.201010 0.219853 0.216353 0.210534 0.192253 0.228117 0.230500 0.251416 0.220035 0.233374 0.247381 0.247038 0.209713 0.247165 0.219105 0.183399 0.314101 0.190298 0.201059 0.209826 0.217068 0.213696 0.332764 0.331296 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 25 26 27 Cl N N N N N N N C C C C C C C C C C C C C C C C C C C -0.084110 -0.077272 -0.170343 -0.085944 -0.120071 -0.013911 -0.122356 0.080186 0.033268 0.033571 0.038786 0.020185 0.085728 0.487338 -0.002296 0.072925 -0.145044 -0.125245 0.020766 0.019614 -0.115852 0.040654 0.067378 0.067756 -0.005756 0.052784 -0.052742 0.00000 -2.67727795e+00 -6.17868453e-01 -1.73268225e-01 3.93972311e+02 9.04635378e+00 2.88960048e+02 -4.66470854e+00 1.01764093e+01 1.57534003e+02 -23.9435 -14.5386 -0.0012 -0.0009 0.0008 0.9466 5.2667 6.9064 13.1005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.1827 -9.4132 13.0471 19.1748 33.7280 40.5183 43.0709 57.0550 64.9627 84.7106 92.1845 119.9343 129.5294 147.7307 156.7828 173.3878 181.1442 206.1016 215.2579 223.0094 226.3739 241.8384 256.2331 287.3851 292.8974 310.6019 324.5798 368.0217 397.4618 411.3831 414.1940 430.5933 439.0210 455.2517 482.1032 482.8223 504.7490 538.1760 546.6892 549.2917 574.5208 582.0553 598.3618 605.4579 626.6290 644.3897 689.3454 692.2754 719.2559 731.2092 735.0336 776.1303 782.8429 792.5564 800.3237 805.0905 808.8980 843.6649 895.9060 899.2553 910.1286 916.4087 924.2374 939.8210 946.2125 957.1612 981.0682 989.1250 1002.5926 1018.1811 1045.7831 1052.8873 1057.9939 1063.3189 1072.2580 1079.7305 1082.8344 1094.0711 1111.9403 1120.7715 1127.7700 1138.2312 1147.5595 1166.9324 1172.9761 1199.2573 1202.0948 1216.7447 1222.8291 1236.5625 1242.5505 1263.8507 1267.7361 1279.6639 1287.6082 1290.2007 1299.9560 1303.2336 1307.4958 1332.7268 1342.4046 1346.0056 1348.4414 1360.0409 1362.9392 1367.7851 1374.0734 1378.3687 1385.2282 1396.2763 1413.8114 1414.6324 1419.7069 1450.3896 1453.8814 1455.9030 1457.8050 1462.0447 1465.8727 1467.7049 1475.1464 1475.8023 1476.2031 1487.3483 1492.7665 1498.7641 1521.8745 1564.1029 1571.4509 1610.5171 1617.1283 2844.0427 2852.8898 2887.8280 2918.2974 2930.0983 2964.0287 2973.3249 2975.0851 2994.8622 2995.3798 3008.9457 3035.2281 3037.0627 3039.9077 3045.2791 3053.6033 3059.5916 3070.9840 3073.8808 3080.9984 3086.5261 3152.4162 3156.0773 3172.7891 3179.1357 3555.4283 3560.2412 3715.9750 2.8470 3.1749 6.6436 4.9652 3.1218 3.9748 4.5931 2.1852 2.9558 4.5381 2.5062 6.4275 3.9679 5.1989 3.2117 4.5290 5.2268 2.6527 2.9022 2.4886 1.4005 3.1306 2.8605 3.5890 4.9412 3.7697 4.2965 3.0444 2.2291 2.9604 2.8287 7.4327 3.6653 3.2891 1.2831 2.5040 2.7279 4.4428 1.0932 3.8883 1.3170 4.9771 2.8752 3.6688 7.0043 2.8440 3.0766 3.0340 10.8303 4.6736 1.1015 1.6941 1.8496 1.2751 1.8833 1.8827 3.7622 1.5667 1.8213 8.0556 2.1874 2.9040 1.3918 1.3601 1.8436 2.1451 4.1369 4.1496 2.6945 4.2952 1.8148 2.0455 2.2199 2.2963 2.4718 2.7573 2.6627 2.2342 2.3590 1.4350 1.9652 2.4477 2.7524 2.3690 1.9184 1.1764 1.1484 1.8536 1.5852 3.2027 1.4428 1.3096 1.2856 1.5325 1.1258 1.2657 1.3302 1.2632 1.3422 1.8650 1.5816 1.5021 1.5011 1.9185 1.5011 1.7254 2.0172 1.7079 1.2179 1.5472 2.4947 3.6445 2.8165 1.1878 1.1949 1.0895 1.1325 1.1000 1.0960 1.0722 1.0431 1.1081 1.0699 1.0846 2.4900 3.1962 3.2310 2.9316 7.2426 6.1595 2.0643 1.0715 1.0701 1.0708 1.0685 1.0704 1.0589 1.0504 1.0468 1.0667 1.0607 1.0965 1.0892 1.0930 1.1000 1.0889 1.0904 1.0938 1.1005 1.0994 1.1013 1.0894 1.0871 1.0880 1.0956 1.0955 1.0446 1.0761 1.1058 0.0009 0.0002 0.0007 0.0011 0.0021 0.0038 0.0050 0.0042 0.0073 0.0192 0.0125 0.0545 0.0392 0.0668 0.0465 0.0802 0.1011 0.0664 0.0792 0.0729 0.0423 0.1079 0.1107 0.1746 0.2498 0.2143 0.2667 0.2429 0.2075 0.2952 0.2859 0.8119 0.4162 0.4016 0.1757 0.3439 0.4095 0.7581 0.1925 0.6912 0.2561 0.9935 0.6065 0.7924 1.6205 0.6958 0.8614 0.8567 3.3011 1.4723 0.3506 0.6012 0.6678 0.4719 0.7107 0.7190 1.4504 0.6570 0.8613 3.8381 1.0675 1.4369 0.7005 0.7078 0.9725 1.1579 2.3460 2.3920 1.5958 2.6235 1.1694 1.3360 1.4641 1.5297 1.6744 1.8939 1.8395 1.5757 1.7184 1.0620 1.4727 1.8684 2.1356 1.9007 1.5551 0.9969 0.9777 1.6169 1.3966 2.8853 1.3125 1.2325 1.2174 1.4786 1.0997 1.2414 1.3244 1.2641 1.3519 1.9517 1.6793 1.6034 1.6082 2.0908 1.6429 1.9018 2.2440 1.9118 1.3769 1.7773 2.9380 4.2971 3.3447 1.4722 1.4882 1.3606 1.4181 1.3854 1.3876 1.3608 1.3374 1.4220 1.3736 1.4137 3.2692 4.2302 4.4090 4.2255 10.5377 9.4130 3.1806 5.1062 5.1313 5.2614 5.3617 5.4147 5.4811 5.4711 5.4587 5.6367 5.6070 5.8490 5.9121 5.9397 5.9892 5.9499 5.9907 6.0327 6.1151 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