Gaussian 09 GINC-KIMIK2029 CBGUSER 000187868 EM64L-G09RevD.01 26-Oct-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 204.18189999999993 0 1 AuxInfo=1/0/N:17,14,15,9,16,13,12,11,8,6,4,5,7,2,3,10,1/E:(2,3)/rA:53CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s7;s8;s11;s12;s10;s10;s13;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3335.inp" -scrdir="/scratch/" chk=000187868.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187868 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 9 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 11 31 32 33 34 35 14 15 36 12 37 38 13 39 40 16 41 42 43 44 45 46 47 48 17 49 50 51 52 53 1.544 1.543 1.5348 1.1206 1.5337 1.1071 1.108 1.5344 1.1069 1.107 1.5348 1.1068 1.1081 1.5338 1.1078 1.1068 1.5347 1.1069 1.1069 1.5443 1.1072 1.1073 1.5347 1.107 1.107 1.0953 1.0949 1.0952 1.5339 1.5339 1.1213 1.5347 1.107 1.107 1.5345 1.107 1.107 1.5352 1.1069 1.1069 1.0948 1.0948 1.0955 1.0948 1.0955 1.0949 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 10 10 29 6 6 6 11 11 31 1 1 1 33 33 34 7 7 7 14 14 15 8 8 8 12 12 37 11 11 11 13 13 39 12 12 12 16 16 41 10 10 10 43 43 44 10 10 10 46 46 47 13 13 13 17 17 49 16 16 16 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 9 18 9 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 12 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 17 49 50 49 50 50 51 52 53 52 53 53 112.5018 111.4322 106.9382 110.1471 107.9667 107.6222 114.1161 108.9201 108.7954 109.4967 109.4448 105.7284 112.3785 109.3252 109.7727 109.5686 109.9422 105.629 111.4557 109.8691 109.6721 109.8913 109.9572 105.8418 111.3992 109.8037 109.9591 109.7892 109.8365 105.9057 111.4164 109.8859 109.8873 109.8675 109.847 105.7829 114.1828 109.4665 109.4235 108.8586 108.8493 105.715 111.4609 109.8443 109.8575 109.8702 109.8681 105.7834 111.7477 111.3609 111.2665 107.4482 107.2934 107.4975 111.8089 111.8 106.8277 110.7525 107.6987 107.6999 111.4576 109.8652 109.8644 109.8628 109.8616 105.7725 111.4461 109.8529 109.852 109.8752 109.8755 105.7835 111.5006 109.9533 109.9536 109.7842 109.7839 105.7026 111.3742 111.2276 111.6571 107.6743 107.3745 107.3151 111.241 111.659 111.371 107.3301 107.679 107.3418 111.7245 109.8507 109.8511 109.7074 109.7075 105.8292 111.1905 111.6006 111.6005 107.4286 107.4292 107.3635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 18 18 18 2 2 2 9 9 9 18 18 18 2 2 2 3 3 3 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 15 15 15 36 36 36 7 7 7 14 14 14 36 36 36 8 8 8 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 49 49 49 50 50 50 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 15 36 14 15 36 14 15 36 12 37 38 12 37 38 12 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 13 39 40 13 39 40 13 39 40 16 41 42 16 41 42 16 41 42 17 49 50 17 49 50 17 49 50 51 52 53 51 52 53 51 52 53 62.3127 -175.0039 -60.2098 -61.9593 60.7241 175.5182 -179.3158 -56.6325 58.1616 68.487 -169.627 -54.1946 -166.5344 -44.6484 70.784 -49.278 72.6079 -171.9596 68.1259 -171.6986 -51.7875 -57.4624 62.7131 -177.3758 -174.9324 -54.7569 65.1542 -177.1963 60.7482 -55.1929 60.4353 -61.6202 -177.5613 -55.0292 -177.0848 66.9741 178.3937 -59.7629 56.3837 56.6463 178.4897 -65.3638 -59.0203 62.8231 178.9696 -179.7268 -57.7162 58.2877 -57.6841 64.3265 -179.6696 58.4348 -179.5547 -63.5507 179.6825 -58.0052 57.4146 57.8306 -179.8571 -64.4373 -58.2366 64.0758 179.4956 -179.9832 -57.968 57.9952 57.9956 -179.9892 -64.026 -57.9744 64.0408 -179.996 62.3679 -62.4584 179.9565 -60.2763 174.8974 57.3122 -175.0505 60.1232 -57.462 179.9976 -57.9844 57.9817 57.9973 -179.9846 -64.0185 -57.9869 64.0311 179.9972 54.1603 174.2784 -65.8684 179.5667 -60.3152 59.5379 -62.9044 57.2137 177.0668 -174.3452 65.7722 -54.2142 60.2435 -59.6392 -179.6255 -57.2847 -177.1673 62.8463 179.9951 57.9776 -57.9876 57.9758 -64.0418 179.9931 -57.9874 179.9951 64.0299 179.9976 -57.9944 57.9897 -57.9978 64.0103 179.9944 57.9939 -179.9981 -64.014 179.9946 -58.0149 58.0037 57.8889 179.8794 -64.1019 -57.8996 64.0908 -179.8905 -179.9884 -60.0545 60.077 57.9388 177.8727 -61.9959 -57.915 62.0189 -177.8496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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 53 53 53 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= 15225 NPrTT= 73618 LenC2= 12066 LenP2D= 36518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.20D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00197 0.00290 0.00300 0.00301 0.00306 0.00307 0.00309 0.00310 0.00316 0.00319 0.00328 0.00391 0.00404 0.00471 0.00579 0.03203 0.03257 0.03317 0.03385 0.03396 0.03414 0.03423 0.03438 0.03449 0.03465 0.03511 0.03557 0.03825 0.04689 0.04717 0.04725 0.04749 0.04764 0.04768 0.04770 0.04772 0.04791 0.04803 0.04824 0.04864 0.04881 0.04963 0.05091 0.05442 0.05445 0.05459 0.05479 0.05483 0.05493 0.05501 0.05558 0.08249 0.08375 0.08398 0.08410 0.08417 0.08426 0.08468 0.08484 0.08699 0.08838 0.08931 0.12101 0.12221 0.12238 0.12264 0.12274 0.12286 0.12311 0.12326 0.12463 0.12594 0.12676 0.15750 0.15946 0.15972 0.15995 0.16000 0.16000 0.16003 0.16006 0.16021 0.16038 0.16064 0.16081 0.17275 0.17457 0.17655 0.18042 0.21846 0.21858 0.21902 0.21905 0.21909 0.21917 0.21928 0.22388 0.23068 0.24144 0.24587 0.28393 0.28424 0.28774 0.28874 0.28912 0.28973 0.28992 0.28993 0.29007 0.29032 0.29058 0.29081 0.29208 0.29416 0.29632 0.31214 0.31498 0.31946 0.32816 0.32828 0.32855 0.32858 0.32871 0.32892 0.32903 0.32911 0.32915 0.32915 0.32917 0.32918 0.32919 0.32923 0.32926 0.32929 0.32931 0.32952 0.32960 0.33044 0.33093 0.33631 0.34128 0.34139 0.34156 0.34197 0.34209 0.34218 0.34250 0.34257 0.34265 0.34267 0.34301 0.38055 RFO step: Lambda=-7.73517176D-09. 1 2 0.00106039 0.00000053 0.00000032 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 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 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0.00008 0.00007 0.00008 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00008 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 2.94435 2.93569 2.92732 2.10255 2.92299 2.09847 2.09616 2.92179 2.09884 2.09741 2.92142 2.09535 2.09612 2.92406 2.09261 2.09583 2.92032 2.09838 2.09860 2.94097 2.09888 2.09921 2.92012 2.09836 2.09852 2.09030 2.09058 2.09086 2.92586 2.92609 2.10053 2.92061 2.09817 2.09821 2.92012 2.09852 2.09836 2.92132 2.09826 2.09832 2.09121 2.09037 2.08977 2.09047 2.09033 2.09099 2.91779 2.09640 2.09662 2.08955 2.09103 2.09099 1.98132 1.94816 1.85833 1.92685 1.86900 1.87391 2.01901 1.88675 1.90745 1.89789 1.89606 1.84931 2.00651 1.88973 1.91024 1.89521 1.90788 1.84751 1.97074 1.91980 1.91556 1.89854 1.89956 1.85597 1.95443 1.91301 1.90158 1.91284 1.91928 1.86030 1.97392 1.90645 1.90909 1.90861 1.90882 1.85305 2.02810 1.89442 1.89309 1.89384 1.89323 1.85358 1.98362 1.90588 1.90551 1.90664 1.90512 1.85250 1.94362 1.93646 1.94109 1.87524 1.88117 1.88345 1.96041 1.96100 1.85487 1.93628 1.87278 1.87215 1.97597 1.90677 1.90821 1.90751 1.90783 1.85355 1.98180 1.90616 1.90626 1.90562 1.90664 1.85294 1.97738 1.90806 1.90878 1.90577 1.90628 1.85348 1.94123 1.93576 1.94224 1.88343 1.88254 1.87595 1.93486 1.94382 1.94082 1.87523 1.88372 1.88269 1.97392 1.90487 1.90461 1.91188 1.91116 1.85349 1.94671 1.93668 1.93754 1.88118 1.88122 1.87770 1.00716 3.13923 -1.13878 -1.18415 0.94792 2.95310 3.05918 -1.09194 0.91324 1.03635 -3.12449 -1.11836 -3.04420 -0.92186 1.08427 -1.00945 1.11289 3.11902 1.16579 -3.02944 -0.93280 -1.05531 1.03264 3.12929 -3.08701 -0.99905 1.09760 3.06782 0.94344 -1.09274 0.94169 -1.18268 3.06432 -1.06343 3.09538 1.05920 3.06814 -1.08829 0.94117 0.94878 3.07553 -1.17820 -1.05907 1.06768 3.09713 3.11796 -1.03538 0.98594 -1.02890 1.10095 3.12227 0.98633 3.11617 -1.14570 3.13026 -1.01378 0.99299 1.00341 -3.14063 -1.13386 -1.03613 1.10302 3.10979 3.11485 -1.03480 0.98356 0.98622 3.11975 -1.14508 -1.03616 1.09737 3.11573 1.09118 -1.10652 3.13415 -1.04827 3.03722 0.99470 -3.05481 1.03068 -1.01184 3.13234 -1.02079 1.00082 0.99923 3.12929 -1.13229 -1.01934 1.11072 3.13233 0.92279 3.01902 -1.17669 3.13384 -1.05311 1.03437 -1.10946 0.98678 3.07425 -3.02768 1.16850 -0.93196 1.04477 -1.04223 3.14049 -0.99550 -3.08251 1.10022 3.12599 0.99482 -1.02464 0.99635 -1.13482 3.12890 -1.02547 3.12655 1.10708 3.13763 -1.01584 1.00673 -1.01408 1.11564 3.13820 1.00529 3.13501 -1.12561 3.13578 -1.01451 1.00399 1.00478 3.13768 -1.12701 -1.01511 1.11779 3.13628 -3.13854 -1.04086 1.04633 1.01566 3.11335 -1.08265 -1.01041 1.08727 -3.10873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.004291 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.564349e-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 R50 R51 R52 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 9 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 11 31 32 33 34 35 14 15 36 12 37 38 13 39 40 16 41 42 43 44 45 46 47 48 17 49 50 51 52 53 1.5581 1.5535 1.5491 1.1126 1.5468 1.1105 1.1092 1.5461 1.1107 1.1099 1.5459 1.1088 1.1092 1.5473 1.1074 1.1091 1.5454 1.1104 1.1105 1.5563 1.1107 1.1109 1.5453 1.1104 1.1105 1.1061 1.1063 1.1064 1.5483 1.5484 1.1116 1.5455 1.1103 1.1103 1.5453 1.1105 1.1104 1.5459 1.1103 1.1104 1.1066 1.1062 1.1059 1.1062 1.1061 1.1065 1.544 1.1094 1.1095 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 2 3 3 9 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 10 10 29 6 6 6 11 11 31 1 1 1 33 33 34 7 7 7 14 14 15 8 8 8 12 12 37 11 11 11 13 13 39 12 12 12 16 16 41 10 10 10 43 43 44 10 10 10 46 46 47 13 13 13 17 17 49 16 16 16 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 9 18 9 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 12 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 17 49 50 49 50 50 51 52 53 52 53 53 113.5195 111.6247 106.4749 110.4022 107.0817 107.3671 115.6823 108.1042 109.2872 108.7406 108.6351 105.9571 114.9612 108.2761 109.4472 108.5911 109.3123 105.855 112.9149 109.9968 109.7534 108.7793 108.8355 106.3388 111.9816 109.6067 108.9522 109.5956 109.9691 106.5863 113.0985 109.2321 109.3811 109.3555 109.3669 106.1716 116.2018 108.5436 108.4653 108.5104 108.4727 106.2015 113.6528 109.199 109.1781 109.2419 109.1561 106.1401 111.3606 110.952 111.2172 107.4432 107.7826 107.9135 112.3234 112.3567 106.2771 110.9394 107.3021 107.2675 113.2156 109.2502 109.331 109.2926 109.3106 106.2003 113.5489 109.2156 109.2208 109.1843 109.2418 106.1654 113.2956 109.3241 109.3647 109.1927 109.2217 106.1961 111.2244 110.9101 111.2821 107.9131 107.862 107.4839 110.8594 111.3715 111.2017 107.4431 107.929 107.8698 113.0978 109.1412 109.1266 109.5424 109.5014 106.1969 111.5388 110.9639 111.0128 107.7838 107.7854 107.5842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 9 18 18 18 2 2 2 9 9 9 18 18 18 2 2 2 3 3 3 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 15 15 15 36 36 36 7 7 7 14 14 14 36 36 36 8 8 8 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 49 49 49 50 50 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 15 36 14 15 36 14 15 36 12 37 38 12 37 38 12 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 13 39 40 13 39 40 13 39 40 16 41 42 16 41 42 16 41 42 17 49 50 17 49 50 17 49 50 51 52 53 51 52 53 51 52 57.7444 179.9047 -65.2075 -67.8123 54.348 169.2358 175.3107 -62.5291 52.3588 59.3518 -179.0427 -64.0987 -174.4423 -52.8368 62.1072 -57.8614 63.7441 178.6881 66.7958 -173.5731 -53.4435 -60.4656 59.1655 179.2951 -176.869 -57.2379 62.8917 175.7977 54.0783 -62.586 53.9768 -67.7426 175.5931 -60.9071 177.3735 60.7093 175.7922 -62.3563 53.9213 54.3579 176.2094 -67.5131 -60.6856 61.1659 177.4434 178.6483 -59.3189 56.4932 -58.9482 63.0846 178.8967 56.5152 178.548 -65.6399 179.3293 -58.104 56.8746 57.4715 -179.9618 -64.9832 -59.3844 63.1823 178.161 178.4859 -59.2728 56.3706 56.5222 178.7636 -65.593 -59.3511 62.8902 178.5337 62.5437 -63.3731 179.5973 -60.0404 174.0428 57.0131 -175.0055 59.0776 -57.952 179.467 -58.4883 57.3405 57.2494 179.2941 -64.8771 -58.4056 63.6392 179.468 52.8763 172.982 -67.4154 179.559 -60.3353 59.2673 -63.5635 56.5422 176.1447 -173.4709 66.9527 -53.3941 59.8648 -59.7116 179.9416 -57.0339 -176.6103 63.0429 179.1126 57.0047 -58.7017 57.0916 -65.0163 179.2773 -58.7495 179.1426 63.4362 179.7682 -58.2072 57.6768 -58.1065 63.9181 179.802 57.5942 179.6188 -64.4973 179.6691 -58.1247 57.5261 57.5712 179.7773 -64.5718 -58.1597 64.0465 179.6973 -179.8299 -59.641 59.9458 58.1885 178.3774 -62.0358 -57.8968 62.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:17,14,15,9,16,13,12,11,8,6,4,5,7,2,3,10,1/E:(2,3)/rA:53CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s7;s8;s11;s12;s10;s10;s13;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5924004 0.1059273 0.0933014 -9.87735 -9.87726 -9.87726 -9.87717 -9.87624 -9.87608 -9.87580 -9.87550 -9.87049 -9.86944 -9.86928 -9.86742 -0.74066 -0.72904 -0.72184 -0.70405 -0.67742 -0.66063 -0.63316 -0.60820 -0.59816 -0.59211 -0.55433 -0.53609 -0.52015 -0.51001 -0.50496 -0.47894 -0.47201 -0.42563 -0.41725 -0.40838 -0.40463 -0.39111 -0.38757 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0.01552 -0.00542 -0.00453 0.00238 -0.03411 0.02004 -0.00595 -0.02657 0.01703 -0.01132 0.03621 -0.01467 -0.01774 0.07052 -0.09890 0.01276 0.02162 0.00208 -0.06364 -0.01759 0.03644 -0.02017 -0.00141 0.01922 0.01020 0.04497 0.00510 0.01922 -0.00398 0.03082 -0.03986 -0.03057 0.00370 0.00440 -0.00068 0.01215 0.01936 -0.00441 -0.07354 -0.02482 -0.01518 -0.00354 -0.01164 -0.03225 0.03074 0.01251 0.00998 -0.00943 -0.00061 -0.00707 -0.00957 0.01003 -0.00150 -0.00856 -0.00047 -0.00374 0.00504 0.00594 0.00052 -0.00407 0.01383 -0.03070 0.00307 0.01207 0.01257 -0.00180 -0.01421 -0.00352 0.01591 0.00751 -0.00161 0.01286 0.04948 -0.05337 0.04676 -0.02256 -0.02548 0.03143 -0.02242 -0.02739 -0.04372 0.00905 0.03270 0.05580 0.03389 -0.06134 0.05634 0.08553 -0.04581 0.02341 -0.08524 -0.00018 0.09042 -0.08161 0.10784 0.14096 -0.10099 0.01460 -0.02436 -0.19703 0.04795 -0.15450 0.06125 0.07192 0.20733 -0.07051 0.07302 0.35194 0.19443 0.21659 -0.02934 -0.34207 0.16462 0.92346 0.31039 0.31232 0.19588 -0.04358 0.05818 0.03568 -0.00382 0.37465 -0.11648 -0.17725 0.01174 0.11100 0.31804 0.25592 0.15330 0.12603 0.26933 0.01188 -0.18594 -0.16417 -0.14386 -0.12560 -0.14699 -0.04839 -0.17438 0.11213 -0.00716 -0.05582 0.00788 -0.00993 -0.00762 -0.00734 -0.00738 -0.00414 0.00727 0.00074 -0.00447 0.00309 -0.00042 -0.00159 0.00177 -0.00105 0.00073 0.00035 0.00030 0.00001 0.00004 0.00016 -0.00039 0.00007 0.00030 0.00000 0.00018 -0.00003 0.00011 0.00000 0.00007 0.00003 0.00374 0.00000 0.00000 0.00002 -0.00052 -0.00028 0.00067 0.00332 0.00537 0.00480 0.00922 0.00010 -0.00485 0.01065 0.01479 -0.00549 0.02072 0.00327 0.02055 -0.00115 -0.00210 0.01511 0.01502 -0.02919 0.00568 0.02855 0.02137 -0.01759 -0.03250 0.04253 -0.01158 -0.03178 -0.01687 -0.05390 0.02673 0.04815 0.01779 -0.05984 0.02867 -0.03402 -0.03340 0.05637 0.05471 0.05710 0.02838 0.07466 -0.05238 -0.06880 -0.01027 0.05005 -0.04916 -0.02531 -0.00176 0.00009 -0.00041 -0.01127 0.00446 0.05535 0.12821 0.18530 -0.42495 -0.47915 -0.03238 -0.23363 -0.27220 0.32165 -0.06723 -0.08591 0.02886 -0.01340 0.09691 -0.05449 -0.10742 0.10662 -0.28243 0.23268 -0.10283 -0.11423 0.38590 0.06744 0.24719 -0.39425 -0.09138 0.86705 -1.46708 0.05298 0.29087 0.24109 -0.50763 -0.09531 0.00231 -0.07486 0.37077 0.60811 0.17095 0.54359 0.31170 0.37121 -0.16959 0.19835 -0.54207 0.08448 -0.11020 0.39139 0.18829 0.10385 0.44960 -0.33392 -0.26648 -0.19955 0.02651 0.01147 -0.02039 -0.09818 0.15069 0.10538 -0.00188 0.15718 -0.06650 0.11751 -0.03418 -0.19008 0.12656 -0.03741 0.06119 0.22693 0.08197 -0.09312 0.08239 0.39843 0.24593 -0.03622 0.07212 0.12982 0.06587 -0.19767 -0.04364 -0.61192 0.18541 0.07146 -0.07816 0.06178 0.56903 -0.62775 -0.01826 0.18343 -0.32500 0.13871 0.14506 -0.36671 0.08441 0.15545 0.24844 -0.03410 0.37602 -0.10882 0.09556 0.22064 -0.00403 0.19354 0.41916 0.12938 -0.70127 0.43355 -0.41101 -0.84239 0.55038 -0.09656 0.06755 0.33112 -0.42006 0.54839 0.06157 -0.25074 -0.33778 -0.09044 -0.25658 -0.74531 -0.36399 -0.35715 0.05194 0.63983 -0.33974 -1.58179 -0.51119 -0.53861 -0.26404 0.13512 -0.20254 -0.16671 0.08204 -0.70821 0.31273 0.16190 0.16562 -0.06938 -0.00151 -0.09474 0.02556 -0.06600 -0.16314 0.16365 0.31688 -0.03546 0.12375 0.24243 0.10154 0.03809 0.09993 -0.09069 0.00844 0.04072 -0.02814 0.03806 0.03597 0.04525 0.06449 0.04260 -0.08628 -0.00918 0.06333 -0.05172 0.02847 -0.01245 -0.00825 0.00939 -0.00175 0.00182 -0.00382 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0873 0.0400 -0.0494 0.1079 -115.0760 -112.8769 -113.4393 1.0439 -0.0375 -0.8319 -1.2786 0.9205 0.3581 1.0439 -0.0375 -0.8319 37.7323 -4.6163 -2.2817 0.3412 -11.0264 -6.6422 3.3452 -3.0230 1.0862 0.1783 -13728.4063 -2354.0245 -481.7295 -229.6453 -67.3169 -251.6115 -31.0431 -62.8802 -29.8560 -2612.5177 -2324.9086 -465.2707 -20.8194 -18.4634 -92.8439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:17,14,15,9,16,13,12,11,8,6,4,5,7,2,3,10,1/E:(2,3)/rA:53CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s7;s8;s11;s12;s10;s10;s13;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5582731 0.1051645 0.0918362 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= 229 229 229 229 229 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 15225 NPrTT= 73618 LenC2= 12020 LenP2D= 36272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 228 228 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -667.867781733387 -668.052039664930 -0.184257931543 -668.444262963074 -0.392223298144 -668.444474102083 -0.000211139009 -668.445859363000 -0.001385260917 -668.445872427015 -0.000013064015 -668.445624523712 0.000247903303 -668.445624745239 -0.000000221527 -668.445624916652 -0.000000171413 -668.445624956176 -0.000000039523 -668.445624956733 -0.000000000558 -668.445624956793 -0.000000000060 -668.445624956830 -0.000000000037 -668.445624957 13 6.650491032184e+02 -3.938838012988e+03 1.410022299439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654490. IVT= 197252 IEndB= 197252 NGot= 939524096 MDV= 507043939 LenX= 507043939 LenY= 506984934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43300171e-02 1.57195875e-02 -1.94266019e-02 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 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 1 1 1 1 1 1 1 1 0.005784457 -0.004363828 0.002799804 0.004091888 0.000752342 0.002141374 0.001404787 -0.001084267 0.004155318 0.001329637 0.000167636 0.003404772 -0.001193242 0.001398011 -0.001930192 0.001439181 -0.001307226 -0.006620181 0.001305610 0.003441971 -0.001817386 -0.000366997 0.000977495 0.006654206 -0.000164253 -0.002450003 0.001423294 0.003354017 0.005752108 -0.008703091 0.000480733 -0.001055322 -0.006667665 -0.000572870 0.001065342 0.006510863 -0.000769137 -0.000635119 -0.006235944 0.001802903 0.000552907 0.000000198 -0.001063776 0.001720129 -0.000113273 -0.001126886 0.000386905 0.000538667 -0.005355695 0.001197849 -0.002729972 -0.002234250 0.001036402 -0.004277042 -0.000925961 -0.001632253 0.000503038 -0.001571998 0.000773929 0.000436861 0.002290758 -0.000421311 0.000036424 0.000061173 0.000592280 -0.000736823 -0.001698105 -0.000785339 0.000563038 -0.002201201 0.001387292 0.000874963 0.000123965 -0.000178824 -0.001442317 0.000619481 -0.002179281 -0.000415365 -0.000567716 -0.002077051 0.000490073 0.000644343 0.002052894 -0.000085361 0.001687416 -0.001711221 -0.000115972 -0.002226451 0.000041507 -0.000576556 0.000584728 0.001990030 -0.000342163 -0.000547534 -0.001998867 0.000240622 -0.003682308 0.001173322 -0.005597434 0.006617223 -0.001721236 -0.002487523 -0.002947225 -0.005622723 0.004684027 -0.001754808 -0.002948398 0.004419838 -0.000571581 -0.002012146 0.000317367 0.000567823 0.002009194 -0.000228928 -0.000583253 -0.001998742 0.000231749 0.000559069 0.002009551 -0.000331113 -0.000650986 -0.002156116 0.000399614 0.000582010 0.002188989 -0.000201964 0.005775454 -0.003593256 -0.003831812 0.002447690 0.006528178 0.002506284 -0.002491003 -0.003148878 0.005326931 0.002593059 0.006440013 0.002543799 -0.001386949 -0.003540996 0.005406339 -0.005704044 0.001337263 -0.005099903 0.001146630 0.000972824 -0.000064835 0.000473756 -0.001423618 0.000242647 -0.006027465 0.001210131 -0.003777945 -0.001292311 -0.005010293 0.004578695 0.001910217 0.005899818 0.002999956 0.008703091 0.002876080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.451602491288 -668.451611241871 -0.000008750583 -668.451611244357 -0.000000002486 -668.451611250470 -0.000000006113 -668.451611250928 -0.000000000458 -668.451611250905 0.000000000023 -668.451611251 6 6.644741889206e+02 -3.914779937932e+03 1.398327686302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654490. IVT= 197252 IEndB= 197252 NGot= 939524096 MDV= 507043939 LenX= 507043939 LenY= 506984934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.894512 -9.891200 -9.883859 -9.881022 -9.880964 -9.880910 -9.880866 -9.880784 -9.880652 -9.879505 -9.879133 -9.879057 -9.878653 -9.875880 -9.874239 -9.873992 -9.873009 -0.735025 -0.724198 -0.716972 -0.700440 -0.674612 -0.658687 -0.631854 -0.604867 -0.596184 -0.591951 -0.554853 -0.535751 -0.519632 -0.506757 -0.503524 -0.478065 -0.472818 -0.423201 -0.414389 -0.408422 -0.401086 -0.389411 -0.385806 -0.376626 -0.373983 -0.362783 -0.360840 -0.356833 -0.348012 -0.341770 -0.337469 -0.326947 -0.326781 -0.315573 -0.313395 -0.308337 -0.304681 -0.299309 -0.295699 -0.286270 -0.284319 -0.282157 -0.273078 -0.272476 -0.271243 -0.267694 -0.266933 -0.266507 -0.264162 -0.255751 -0.248015 -0.244198 0.076025 0.083998 0.088592 0.092433 0.094425 0.096428 0.107392 0.110973 0.114700 0.118091 0.122305 0.132402 0.137620 0.138988 0.141798 0.145837 0.147222 0.151106 0.154465 0.159859 0.160394 0.163385 0.164785 0.167649 0.173509 0.175883 0.178043 0.178799 0.182536 0.189985 0.192260 0.194936 0.195969 0.199233 0.202063 0.204048 0.207587 0.208863 0.215163 0.218257 0.225590 0.231065 0.233042 0.234779 0.237760 0.242774 0.245670 0.248733 0.254940 0.262059 0.265828 0.270336 0.279656 0.283023 0.289082 0.293177 0.295861 0.307567 0.310719 0.312604 0.313863 0.325493 0.326372 0.333570 0.337976 0.345299 0.347906 0.354829 0.358488 0.367825 0.372539 0.377014 0.385558 0.389785 0.415026 0.417134 0.421805 0.425377 0.430197 0.450718 0.456220 0.459621 0.468757 0.474724 0.479765 0.482329 0.492530 0.502344 0.510269 0.516561 0.525089 0.532053 0.542646 0.547717 0.554230 0.570211 0.574592 0.592495 0.607121 0.647101 0.691306 0.757351 0.774576 0.842918 0.848489 0.859517 0.872771 0.891468 0.920127 0.933859 0.945793 0.956376 0.965713 0.980493 0.984298 0.994714 1.000366 1.009253 1.021405 1.023272 1.028008 1.042996 1.045386 1.058049 1.069378 1.074896 1.084112 1.087161 1.091165 1.098719 1.123260 1.127318 1.132599 1.138747 1.140378 1.153755 1.166037 1.174788 1.180000 1.186436 1.193244 1.208672 1.219063 1.223998 1.248930 1.262601 1.291585 1.306415 1.324391 1.340292 1.346153 1.371883 1.405013 1.475647 1.506236 1.560507 22.478494 22.505838 22.544843 22.567910 22.597461 22.614312 22.631760 22.636420 22.654172 22.661618 22.674031 22.681706 22.691301 22.695282 22.697637 22.701669 22.711993 15.960297 15.959636 15.958940 15.959402 15.958106 15.957832 15.958119 15.957323 15.958154 15.957988 15.957793 15.957950 15.957523 15.957731 15.957298 15.957354 15.956952 1.293825 1.313629 1.321727 1.340538 1.369855 1.378613 1.394940 1.339302 1.385600 1.421375 1.417715 1.332002 1.340419 1.149337 1.254397 1.260825 1.314623 0.807816 0.869010 0.857948 0.930352 0.912895 0.954198 0.993049 1.010061 1.000138 1.049595 1.077364 1.059581 1.102980 1.059294 1.056718 1.093066 1.101817 1.108747 1.133988 1.163833 1.174524 1.157707 1.189915 1.151571 1.182838 1.153058 1.156875 1.267574 1.098174 1.104723 1.103309 1.143324 1.263683 1.360127 1.470122 0.991141 1.040128 0.959313 1.009696 0.938579 0.966974 0.992219 1.013980 1.024204 1.068207 1.052594 1.104299 1.042720 1.145908 1.135819 1.011050 0.936528 1.008251 1.084322 1.319224 1.113883 0.841550 1.027485 1.056367 0.971822 1.215660 1.174546 1.210538 0.832899 1.212104 1.194571 1.185997 1.148866 1.172260 1.167278 1.135606 1.253395 1.168810 1.261126 1.297277 1.039055 1.358899 1.297633 1.332770 1.296912 1.442409 1.616257 1.265741 1.526017 1.428394 1.418159 1.422457 1.229207 1.295254 1.641058 1.384104 1.404041 1.480832 1.331180 1.036730 1.126010 1.612358 1.329618 1.530716 1.271158 1.561602 1.585498 1.662302 1.660394 1.513157 1.532857 1.742646 1.638201 1.582360 1.939681 1.822682 2.627336 1.681398 2.444608 2.026981 2.002567 1.720867 2.111071 2.285913 2.115498 2.460515 2.237383 2.553138 2.494363 1.734495 2.176672 2.434140 2.058031 1.736227 1.300843 2.064571 1.537244 1.971771 1.716077 1.845335 1.700436 2.041197 1.963313 2.607379 2.746246 2.747063 3.029812 3.031213 2.830613 3.115611 3.094142 3.179062 3.130594 2.420716 3.083021 3.085989 3.045045 3.027999 2.855166 3.039015 2.776949 2.702674 2.714988 2.867292 2.758640 2.802044 2.592114 2.574294 2.708451 2.588829 2.676242 2.663586 2.645006 2.580938 2.602047 2.595855 2.631543 2.596869 2.563380 2.599260 2.565051 2.568386 2.629778 2.674600 2.625884 2.708542 2.705346 2.757967 2.691290 2.824462 2.781093 2.808627 2.781302 2.815513 2.849706 2.845129 57.418495 57.417404 57.416409 57.415017 57.413169 57.409245 57.404604 57.397656 57.397146 57.395703 57.387157 57.381298 57.384356 57.377154 57.373666 57.378327 57.370533 6.644741889206D+02 PT3438.100S 2017-10-26T11:31:32.000+02:00 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.17434 0.81410 0.72175 0.56721 0.87811 0.85786 0.87380 0.06332 -0.00838 0.05826 1.17429 0.81417 0.72241 0.63576 0.86562 0.91375 0.88130 0.05995 0.21518 0.15977 1.17429 0.81415 0.72201 0.64118 0.90924 0.87362 0.87968 0.18656 0.06752 0.14638 1.17427 0.81419 0.72257 0.61628 0.87095 0.91225 0.88385 0.06768 0.20698 0.14149 1.17426 0.81420 0.72254 0.61709 0.90867 0.87664 0.88446 0.19523 0.08251 0.14701 1.17429 0.81419 0.72309 0.61827 0.87107 0.91028 0.88014 0.05699 0.19730 0.14134 1.17431 0.81418 0.72347 0.62750 0.90605 0.87124 0.87987 0.19134 0.06323 0.14912 1.17429 0.81419 0.72392 0.61138 0.87123 0.91019 0.87979 0.06507 0.20482 0.14365 1.17423 0.81427 0.72546 0.69901 0.92173 0.88795 0.91157 0.24747 0.17517 0.22195 1.17434 0.81417 0.72387 0.55284 0.85787 0.87271 0.87605 0.01393 0.07377 0.06787 1.17429 0.81420 0.72413 0.61062 0.87126 0.91020 0.87984 0.06317 0.20234 0.14197 1.17429 0.81420 0.72434 0.61022 0.87123 0.91028 0.87986 0.05929 0.19596 0.14259 1.17430 0.81422 0.72540 0.60474 0.87010 0.91030 0.87918 0.05395 0.19159 0.13647 1.17423 0.81431 0.72692 0.68291 0.89540 0.92067 0.90358 0.18307 0.23057 0.19946 1.17423 0.81431 0.72693 0.68274 0.89565 0.91218 0.91168 0.17741 0.21763 0.21750 1.17429 0.81427 0.72490 0.59897 0.86543 0.91166 0.88289 0.05737 0.18624 0.14393 1.17423 0.81433 0.72651 0.67246 0.89231 0.91709 0.90921 0.17120 0.22632 0.20667 0.51467 0.29487 0.51585 0.28377 0.51677 0.28189 0.51539 0.29302 0.51620 0.28704 0.51669 0.26991 0.51644 0.28015 0.51752 0.26513 0.51650 0.27450 0.51535 0.28883 0.51549 0.28824 0.51591 0.28819 0.51596 0.28693 0.51552 0.28651 0.51551 0.28601 0.51667 0.26268 0.51617 0.26782 0.51609 0.26832 0.51440 0.29076 0.51544 0.28719 0.51546 0.28721 0.51528 0.28998 0.51527 0.29015 0.51510 0.29312 0.51510 0.29313 0.51611 0.26763 0.51574 0.27018 0.51607 0.26780 0.51573 0.27009 0.51605 0.26858 0.51611 0.26808 0.51511 0.28840 0.51511 0.28837 0.51583 0.26645 0.51520 0.27175 0.51520 0.27175 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 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 H H H H H H H H -0.000372 -0.442184 -0.414645 -0.410519 -0.422620 -0.386957 -0.400300 -0.398537 -0.778801 -0.027431 -0.392030 -0.382264 -0.360232 -0.731135 -0.730267 -0.359937 -0.710325 0.190457 0.200377 0.201337 0.191589 0.196758 0.213404 0.203410 0.217354 0.209001 0.195824 0.196277 0.195902 0.197101 0.197973 0.198477 0.220642 0.216009 0.215593 0.194846 0.197371 0.197329 0.194744 0.194578 0.191777 0.191764 0.216258 0.214082 0.216135 0.214174 0.215374 0.215811 0.196488 0.196524 0.217716 0.213053 0.213048 0.00000 -9.88091 -9.88087 -9.88078 -9.88065 -9.87950 -9.87913 -9.87906 -9.87865 -9.87588 -9.87424 -9.87399 -9.87301 -0.73502 -0.72420 -0.71697 -0.70044 -0.67461 -0.65869 -0.63185 -0.60487 -0.59618 -0.59195 -0.55485 -0.53575 -0.51963 -0.50676 -0.50352 -0.47806 -0.47282 -0.42320 -0.41439 -0.40842 -0.40109 -0.38941 -0.38581 -0.37663 -0.37398 -0.36278 -0.36084 -0.35683 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1.17427 0.81434 0.72537 0.69215 0.89466 0.91477 0.88963 0.19843 0.23058 0.18312 1.17427 0.81434 0.72535 0.69206 0.88412 0.90305 0.91160 0.16715 0.21308 0.23151 1.17431 0.81428 0.72450 0.60677 0.85712 0.91126 0.88004 0.05389 0.18766 0.14633 1.17427 0.81436 0.72498 0.68404 0.88027 0.91450 0.90361 0.16301 0.23123 0.20668 0.51716 0.29195 0.51407 0.29798 0.51597 0.28000 0.51391 0.30409 0.51473 0.28777 0.51530 0.28153 0.51540 0.28191 0.51705 0.26754 0.51511 0.28086 0.51379 0.29581 0.51376 0.29463 0.51438 0.29505 0.51425 0.29399 0.51386 0.29406 0.51384 0.29481 0.51183 0.27664 0.51146 0.27712 0.51140 0.27689 0.51775 0.28689 0.51378 0.29448 0.51381 0.29390 0.51366 0.29748 0.51368 0.29701 0.51355 0.29892 0.51354 0.29861 0.51144 0.27700 0.51133 0.27894 0.51175 0.27514 0.51128 0.27873 0.51162 0.27660 0.51151 0.27713 0.51419 0.29104 0.51415 0.29140 0.51143 0.27389 0.51097 0.27941 0.51098 0.27930 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 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 H H H H H H H H -0.026733 -0.424731 -0.391796 -0.404442 -0.420994 -0.379415 -0.388258 -0.383596 -0.746926 -0.030655 -0.383488 -0.371511 -0.354326 -0.717316 -0.716519 -0.356151 -0.696951 0.190889 0.187958 0.204035 0.182000 0.197502 0.203176 0.202687 0.215410 0.204028 0.190398 0.191613 0.190572 0.191755 0.192078 0.191351 0.211525 0.211424 0.211711 0.195356 0.191739 0.192292 0.188859 0.189309 0.187535 0.187849 0.211554 0.209734 0.213108 0.209986 0.211777 0.211363 0.194771 0.194453 0.214674 0.209617 0.209720 0.00000 6.04272690e-02 2.22463046e-02 -2.61196740e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1536 0.0565 -0.0664 0.1766 -114.2400 -112.7096 -113.9055 0.8801 0.1085 -0.5896 -0.6216 0.9088 -0.2872 0.8801 0.1085 -0.5896 35.8573 -3.8135 -3.6216 0.5085 -8.8371 -8.7603 3.1228 -2.1804 0.7924 -2.1183 -13784.7876 -2490.6885 -482.1351 -170.6164 -5.2126 -168.2369 -3.4585 -12.9747 7.7416 -2645.3380 -2360.6552 -489.3173 -10.7188 -6.0291 -68.6110 0 -668.4516113 3.839E-9 4.018E-6 -0.46215,0.6756504,-0.2135004,0.654296,0.080657,-0.4383778 C01 [X(C17H36)] 0.0604273 0.0222463 -0.0261197 @ 0.000001317 -0.000000893 -0.000000012 0.000001048 -0.000007778 -0.000006424 -0.000010534 0.000002920 -0.000004284 0.000006586 0.000000012 -0.000004385 -0.000003715 0.000004060 -0.000007463 -0.000000059 0.000000732 0.000003808 -0.000001363 0.000001052 -0.000009431 -0.000000224 0.000000991 0.000001999 -0.000002919 0.000002236 -0.000004252 -0.000002025 -0.000003904 -0.000003463 0.000002825 -0.000001576 0.000005017 -0.000002446 0.000002375 0.000005406 0.000002378 -0.000001364 0.000007157 0.000002002 0.000001203 -0.000005267 -0.000001278 0.000002779 -0.000007675 -0.000001897 0.000001097 0.000008221 -0.000000362 0.000001110 0.000010664 -0.000001076 -0.000002658 -0.000001286 0.000002075 -0.000003912 -0.000004874 0.000001393 -0.000005118 -0.000000874 -0.000002859 0.000001318 -0.000004169 -0.000003522 0.000004363 -0.000010278 -0.000001531 0.000000133 -0.000000893 0.000002530 0.000004244 -0.000003642 0.000004977 -0.000006587 -0.000007099 0.000005933 0.000001463 -0.000003715 0.000000742 -0.000001952 0.000000493 0.000001369 -0.000000716 0.000000494 0.000000711 0.000000954 -0.000005698 -0.000003374 0.000000583 -0.000002085 -0.000000441 0.000001619 0.000002655 -0.000001199 -0.000000398 0.000000057 -0.000002652 0.000001723 -0.000008459 0.000001637 0.000001680 -0.000007028 -0.000000689 0.000000032 -0.000004965 -0.000004073 0.000000071 -0.000000862 0.000001367 -0.000001474 0.000003130 0.000000735 -0.000000395 0.000004350 -0.000001392 -0.000000410 0.000003407 -0.000000957 0.000001437 0.000006325 0.000001251 -0.000001082 0.000006902 0.000000805 0.000000457 0.000008435 0.000002391 -0.000002092 -0.000005317 0.000004121 -0.000000471 -0.000003257 0.000001568 -0.000003514 -0.000003667 0.000000530 0.000002090 0.000000606 0.000001258 0.000001261 0.000001216 0.000000974 0.000000611 -0.000000488 -0.000000970 0.000001535 0.000009439 -0.000001491 0.000000912 0.000007039 -0.000001068 0.000000376 0.000010655 0.000000805 -0.000002372 0.000011107 0.000000788 0.000001236 0.000012729 204.18189999999993 AuxInfo=1/0/N:17,14,15,9,16,13,12,11,8,6,4,5,7,2,3,10,1/E:(2,3)/rA:53CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s7;s8;s11;s12;s10;s10;s13;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000187868 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H36)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:17,14,15,9,16,13,12,11,8,6,4,5,7,2,3,10,1/E:(2,3)/rA:53CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s7;s8;s11;s12;s10;s10;s13;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4146.inp" -scrdir="/scratch/" chk=000187868-Freq.chk nprocshared=4 mem=7GB #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 000187868 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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| 0.000131 0.000042 0.071648 0.023793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.5264574626 242 552 242 69 69 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 53 53 53 1.00e+00 60 F C17H36 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 0 204.18189999999993 AuxInfo=1/0/N:17,14,15,9,16,13,12,11,8,6,4,5,7,2,3,10,1/E:(2,3)/rA:53CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s7;s8;s11;s12;s10;s10;s13;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5582731 0.1051645 0.0918362 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= 15225 NPrTT= 73618 LenC2= 12020 LenP2D= 36272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -667.901095605067 -668.077071410457 -0.175975805390 -668.449478338238 -0.372406927781 -668.449683538650 -0.000205200412 -668.450871205980 -0.001187667330 -668.450885209081 -0.000014003101 -668.451589183206 -0.000703974125 -668.451589630744 -0.000000447538 -668.451589776300 -0.000000145556 -668.451589845750 -0.000000069450 -668.451589846513 -0.000000000764 -668.451589846628 -0.000000000114 -668.451589846620 0.000000000007 -668.451589847 13 6.644742836497e+02 -3.914780057096e+03 1.398327726137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654906. IVT= 197668 IEndB= 197668 NGot= 939524096 MDV= 507043523 LenX= 507043523 LenY= 506984518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439472524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.50D+02 2.53D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.28D+01 5.64D-01. 159 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.48D-02 1.38D-02. 155 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.32D-06 1.17D-04. 47 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.03D-11 5.91D-07. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.44D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 682 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.159 -4.318 181.837 0.060 -1.079 158.157 279.496 0.411 277.525 -0.072 -0.014 271.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3610.600S 2017-10-26T11:46:52.000+02:00 -9.89451 -9.89120 -9.88386 -9.88102 -9.88096 -9.88091 -9.88086 -9.88078 -9.88065 -9.87950 -9.87913 -9.87906 -9.87865 -9.87588 -9.87424 -9.87399 -9.87301 -0.73502 -0.72420 -0.71697 -0.70044 -0.67461 -0.65869 -0.63185 -0.60487 -0.59618 -0.59195 -0.55485 -0.53575 -0.51963 -0.50676 -0.50352 -0.47807 -0.47282 -0.42320 -0.41439 -0.40842 -0.40108 -0.38941 -0.38581 -0.37663 -0.37398 -0.36278 -0.36084 -0.35683 -0.34801 -0.34177 -0.33747 -0.32695 -0.32678 -0.31557 -0.31339 -0.30834 -0.30468 -0.29931 -0.29570 -0.28627 -0.28432 -0.28216 -0.27308 -0.27248 -0.27124 -0.26769 -0.26693 -0.26651 -0.26416 -0.25575 -0.24801 -0.24420 0.07602 0.08400 0.08859 0.09243 0.09442 0.09643 0.10739 0.11097 0.11470 0.11809 0.12230 0.13240 0.13762 0.13898 0.14180 0.14584 0.14722 0.15110 0.15447 0.15986 0.16039 0.16338 0.16479 0.16764 0.17351 0.17588 0.17804 0.17880 0.18254 0.18998 0.19226 0.19493 0.19597 0.19923 0.20207 0.20405 0.20759 0.20887 0.21516 0.21826 0.22559 0.23107 0.23304 0.23478 0.23776 0.24277 0.24567 0.24873 0.25494 0.26206 0.26583 0.27033 0.27965 0.28302 0.28908 0.29317 0.29586 0.30757 0.31072 0.31262 0.31387 0.32549 0.32637 0.33357 0.33798 0.34529 0.34790 0.35483 0.35848 0.36781 0.37254 0.37701 0.38556 0.38979 0.41502 0.41714 0.42180 0.42538 0.43019 0.45072 0.45622 0.45962 0.46875 0.47472 0.47976 0.48233 0.49253 0.50234 0.51027 0.51656 0.52509 0.53205 0.54264 0.54771 0.55422 0.57021 0.57459 0.59250 0.60712 0.64711 0.69130 0.75735 0.77458 0.84292 0.84849 0.85952 0.87277 0.89147 0.92013 0.93386 0.94579 0.95638 0.96572 0.98049 0.98430 0.99471 1.00037 1.00925 1.02141 1.02327 1.02801 1.04299 1.04539 1.05805 1.06938 1.07490 1.08411 1.08716 1.09117 1.09872 1.12326 1.12732 1.13260 1.13875 1.14038 1.15376 1.16604 1.17479 1.18000 1.18644 1.19325 1.20867 1.21906 1.22400 1.24893 1.26260 1.29159 1.30642 1.32439 1.34029 1.34615 1.37188 1.40501 1.47565 1.50623 1.56050 22.47850 22.50584 22.54484 22.56791 22.59746 22.61431 22.63176 22.63642 22.65417 22.66162 22.67403 22.68171 22.69130 22.69529 22.69764 22.70167 22.71200 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 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 H H H H H H H H -0.026824 -0.424765 -0.391688 -0.404411 -0.421010 -0.379388 -0.388319 -0.383592 -0.746962 -0.030744 -0.383478 -0.371512 -0.354315 -0.717208 -0.716581 -0.356136 -0.696945 0.190910 0.187965 0.204045 0.181994 0.197480 0.203176 0.202674 0.215423 0.204031 0.190392 0.191601 0.190588 0.191780 0.192078 0.191347 0.211540 0.211435 0.211728 0.195385 0.191736 0.192285 0.188857 0.189309 0.187533 0.187845 0.211535 0.209720 0.213085 0.210009 0.211792 0.211390 0.194766 0.194448 0.214667 0.209615 0.209714 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 C C C C C C C C C C C C C C C C C 0.164086 -0.032754 -0.012214 0.001438 -0.001556 0.002604 -0.005951 -0.000166 -0.112259 0.164641 0.000543 0.006654 0.021063 -0.082869 -0.083390 0.033077 -0.062948 0.00000 -6.10882628e-02 -2.02496312e-02 -2.60199852e-02 2.17158573e+02 -4.31768049e+00 1.81836632e+02 6.03691273e-02 -1.07880906e+00 1.58156986e+02 -6.2513 -0.0007 0.0010 0.0015 6.2421 9.9687 17.7502 24.9761 35.4847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8423 22.4831 35.4730 41.2850 47.7713 66.7382 74.6635 84.4662 105.4224 108.3591 119.7039 123.5116 135.7905 144.6030 162.8231 182.2271 207.2094 220.8766 222.2732 229.3308 232.0086 246.0309 285.3587 316.7252 349.7130 356.4094 365.5432 406.0961 433.6460 444.5669 475.9352 546.9654 559.6473 717.2653 721.3830 731.2485 737.4574 758.1418 774.8581 803.8120 820.5870 831.5454 876.8736 888.0531 913.2150 928.8957 941.6161 949.5776 958.1535 969.3948 984.4723 986.0758 996.8670 1002.8273 1027.0114 1035.8595 1041.6667 1050.9587 1065.6747 1069.0984 1080.4034 1081.6103 1108.9575 1115.5729 1140.6144 1156.9607 1172.8051 1185.6079 1191.1055 1192.3504 1212.8085 1221.5765 1240.6366 1247.6851 1254.9886 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