Gaussian 09 GINC-KIMIK2025 CBGUSER 000037450 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 2 1 AuxInfo=1/0/N:12,13,14,15,16,17,11,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:16.4,17.4/rA:53N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17345.inp" -scrdir="/scratch/" chk=000037450.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037450 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 14 14 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 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 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 2 2 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 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 12 13 14 4 15 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 11 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4826 1.5355 1.5354 1.5354 1.4827 1.5354 1.5353 1.5354 1.5216 1.0965 1.0966 1.5225 1.0966 1.0966 1.5303 1.0943 1.0937 1.5301 1.0934 1.0942 1.5305 1.0967 1.0968 1.5325 1.0972 1.0973 1.5324 1.097 1.0972 1.531 1.0971 1.0969 1.0971 1.0969 1.0949 1.0923 1.0937 1.0927 1.0948 1.0939 1.0939 1.0938 1.0939 1.094 1.0939 1.0939 1.0923 1.0948 1.0938 1.0948 1.0927 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 12 12 13 4 4 4 15 15 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 11 11 32 9 9 9 10 10 34 1 1 1 36 36 37 1 1 1 39 39 40 1 1 1 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 2 2 2 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 12 13 14 13 14 14 15 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.8521 110.8465 110.8578 108.0549 108.0511 108.0611 110.855 110.8436 110.8507 108.065 108.0483 108.0614 109.1274 108.2855 108.3562 111.3546 111.0963 108.5322 109.1375 108.2899 108.3395 111.3459 111.1127 108.5261 111.0231 111.7693 112.0433 106.9514 106.9096 107.8718 110.8823 112.3556 111.7442 106.8111 106.8732 107.885 111.2192 109.7849 109.649 109.3382 109.5722 107.1888 113.5602 109.29 109.1831 108.9886 108.8609 106.7326 113.5209 109.4468 109.0784 108.9581 108.8649 106.7491 113.3598 109.1341 109.1181 109.1539 109.0868 106.7779 113.3553 109.0912 109.1108 108.9742 109.3194 106.7799 108.0065 110.1608 108.4613 108.5449 110.0561 111.5485 110.0794 108.0019 108.4505 108.5863 111.5964 110.0614 108.8544 108.0518 108.0738 110.5837 110.5636 110.6252 108.8487 108.0735 108.0485 110.57 110.5855 110.626 110.1582 108.0091 108.4629 108.5644 111.5307 110.0532 108.011 110.0701 108.4531 108.5984 110.0638 111.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 4 4 4 15 15 15 17 17 17 4 4 4 15 15 15 16 16 16 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 18 19 5 18 19 5 18 19 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 6 20 21 6 20 21 6 20 21 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 11 32 33 11 32 33 11 32 33 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 -61.3209 60.0458 177.5833 58.6743 -179.9589 -62.4214 178.6811 -59.9521 57.5854 -168.7705 72.8313 -49.5167 69.5817 -48.8165 -171.1645 -47.1112 -165.5094 72.1426 -72.6148 168.986 49.7345 49.0365 -69.3627 171.3858 165.7229 47.3236 -71.9279 179.9268 59.7918 -59.9494 58.271 -61.864 178.3948 -58.4178 -178.5529 61.706 -178.6742 59.9609 -57.5626 61.318 -60.0469 -177.5705 -58.6826 179.9525 62.4289 -179.9177 59.9543 -59.7857 -58.2652 -178.3932 61.8669 58.4318 -61.6961 178.5639 -72.7177 168.8605 49.6077 165.6227 47.201 -72.0518 48.9342 -69.4875 171.2597 -169.0679 72.5182 -49.8068 -47.4148 -165.8287 71.8463 69.2846 -49.1294 -171.4544 178.1294 -62.5419 58.6707 58.6464 177.9751 -60.8123 -62.4596 56.8692 178.0818 -178.1006 -58.6543 62.7808 -58.611 60.8353 -177.7297 62.4925 -178.0612 -56.6261 -178.5798 -57.4366 60.0742 59.2451 -179.6118 -62.1009 -56.0948 65.0483 -177.4408 -178.6648 59.4171 -56.989 58.6152 -63.3029 -179.709 -56.6552 -178.5732 65.0206 -179.071 58.9624 -57.4925 59.5245 -62.4421 -178.897 -57.6801 -179.6468 63.8984 179.1013 -59.0182 57.3183 -58.8133 63.0673 179.4038 57.2461 179.1266 -64.5369 176.8056 55.1894 -61.1215 -60.9565 177.4273 61.1165 55.1079 -66.5083 177.1809 -179.9755 -58.2938 58.0679 58.1551 179.8368 -63.8015 -58.175 63.5066 179.8683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11316 LenP2D= 34768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.12D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00230 0.00230 0.00231 0.00233 0.00312 0.00335 0.00338 0.00351 0.00360 0.00366 0.00381 0.00463 0.00493 0.00598 0.00604 0.03416 0.03453 0.03491 0.03529 0.03534 0.03538 0.03742 0.03896 0.03954 0.04457 0.04539 0.04796 0.04810 0.04826 0.04832 0.04840 0.04863 0.04892 0.04927 0.04951 0.05012 0.05027 0.05068 0.05462 0.05531 0.05723 0.05735 0.05751 0.05768 0.05771 0.05773 0.05774 0.05809 0.05812 0.05815 0.05825 0.07707 0.07863 0.08064 0.08297 0.08309 0.08320 0.08399 0.08433 0.08991 0.11813 0.11862 0.12178 0.12181 0.12185 0.12235 0.12253 0.12609 0.12662 0.14268 0.14405 0.14557 0.14754 0.15726 0.15743 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16109 0.16133 0.16685 0.19261 0.21009 0.21886 0.21901 0.21910 0.21912 0.21971 0.22248 0.22612 0.27586 0.28639 0.28927 0.28928 0.28940 0.29020 0.29200 0.29259 0.29347 0.29405 0.29497 0.30104 0.30193 0.31316 0.33952 0.33986 0.33993 0.34005 0.34014 0.34016 0.34022 0.34037 0.34045 0.34061 0.34064 0.34070 0.34112 0.34129 0.34219 0.34257 0.34259 0.34262 0.34312 0.34328 0.34342 0.34358 0.34361 0.34367 0.34369 0.34370 0.34372 0.34372 0.34383 0.34393 0.34412 0.34432 0.34473 0.34507 0.34548 0.34631 0.35217 0.37909 RFO step: Lambda=-3.30823960D-08. 1 2 0.00140067 0.00000079 0.00000026 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.94238 2.88705 2.88636 2.89383 2.94232 2.89384 2.88707 2.88637 2.90616 2.08814 2.08826 2.90613 2.08814 2.08827 2.93723 2.09038 2.09062 2.93728 2.09064 2.09036 2.92513 2.09553 2.09569 2.92513 2.09552 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-0.00035 -0.00032 -0.00034 -0.00033 -0.00029 -0.00032 -0.00066 -0.00065 -0.00064 -0.00065 -0.00063 -0.00062 -0.00063 -0.00062 -0.00061 0.00022 0.00020 0.00019 0.00019 0.00017 0.00016 0.00019 0.00017 0.00016 2.94240 2.88713 2.88644 2.89398 2.94239 2.89396 2.88715 2.88644 2.90614 2.08814 2.08826 2.90615 2.08814 2.08826 2.93733 2.09040 2.09065 2.93735 2.09065 2.09039 2.92511 2.09555 2.09568 2.92510 2.09555 2.09569 2.92470 2.09613 2.09594 2.92471 2.09613 2.09594 2.09641 2.09639 2.08027 2.07649 2.08005 2.07619 2.08022 2.08006 2.07997 2.07997 2.07984 2.07996 2.07984 2.07997 2.07650 2.08027 2.08004 2.08022 2.07620 2.08005 1.93386 1.93475 1.88326 1.91195 1.89904 1.90013 1.88323 1.93385 1.93478 1.89907 1.90018 1.91190 2.03075 1.84136 1.84158 1.92828 1.92691 1.88762 2.03089 1.84135 1.84157 1.92831 1.92677 1.88759 1.91392 1.93783 1.94066 1.89555 1.89403 1.88060 1.91377 1.94084 1.93772 1.89406 1.89558 1.88063 1.96491 1.91082 1.91234 1.90574 1.90554 1.86161 1.96503 1.91077 1.91231 1.90575 1.90549 1.86161 1.96285 1.91056 1.91036 1.90846 1.90873 1.86004 1.96279 1.91058 1.91038 1.90845 1.90875 1.86005 1.97333 1.90756 1.90705 1.90755 1.90704 1.85773 1.89978 1.91370 1.90388 1.91120 1.91531 1.91981 1.91161 1.89944 1.90423 1.91236 1.92028 1.91573 1.90604 1.90559 1.90473 1.91533 1.91527 1.91675 1.90606 1.90474 1.90558 1.91528 1.91533 1.91673 1.91366 1.89981 1.90392 1.91113 1.91987 1.91530 1.89944 1.91156 1.90428 1.91238 1.91575 1.92026 -1.08425 1.06013 3.05616 1.04245 -3.09635 -1.10033 3.12161 -1.01719 0.97883 -3.05564 1.13721 -0.96616 1.08754 -1.00279 -3.10616 -0.98786 -3.07819 1.10162 -1.13491 3.05798 0.96797 1.00457 -1.08573 3.10745 3.07930 0.98900 -1.10101 3.13728 1.04299 -1.05222 1.03793 -1.05636 3.13161 -1.04487 -3.13915 1.04882 -3.11966 1.01902 -0.97697 1.08620 -1.05831 -3.05429 -1.04044 3.09824 1.10225 -3.13616 1.05331 -1.04188 -1.03683 -3.13055 1.05745 1.04594 -1.04777 3.14022 -1.13698 3.05597 0.96645 3.07847 0.98823 -1.10129 1.00301 -1.08722 3.10645 -3.05731 1.13560 -0.96725 -0.98833 -3.07861 1.10173 1.08644 -1.00384 -3.10669 3.11975 -1.06863 1.02504 1.02138 3.11618 -1.07333 -1.06584 1.02896 3.12263 -3.11813 -1.02337 1.07038 -1.01963 1.07513 -3.11431 1.06749 -3.12094 -1.02719 3.12905 -1.03092 1.00501 1.00864 3.13186 -1.11540 -1.03121 1.09201 3.12794 -3.12806 1.03185 -1.00403 1.03205 -1.09122 -3.12711 -1.00786 -3.13113 1.11617 3.13249 1.00739 -1.02537 1.00640 -1.11871 3.13172 -1.02280 3.13528 1.10252 -3.13225 -1.00717 1.02562 -1.00613 1.11895 -3.13144 1.02304 -3.13507 -1.10227 -3.14112 1.01317 -1.01324 -1.01482 3.13947 1.11305 1.01582 -1.11308 -3.13949 -3.14157 -1.01267 1.01374 1.01533 -3.13896 -1.11255 -1.01534 1.11357 3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004607 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.912111e-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 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 12 13 14 4 15 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 11 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.557 1.5278 1.5274 1.5313 1.557 1.5314 1.5278 1.5274 1.5379 1.105 1.1051 1.5379 1.105 1.1051 1.5543 1.1062 1.1063 1.5543 1.1063 1.1062 1.5479 1.1089 1.109 1.5479 1.1089 1.109 1.5477 1.1092 1.1091 1.5477 1.1092 1.1091 1.1094 1.1093 1.1008 1.0988 1.1007 1.0987 1.1008 1.1007 1.1007 1.1007 1.1006 1.1007 1.1006 1.1007 1.0988 1.1008 1.1007 1.1008 1.0987 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 12 12 13 4 4 4 15 15 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 11 11 32 9 9 9 10 10 34 1 1 1 36 36 37 1 1 1 39 39 40 1 1 1 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 2 2 2 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 12 13 14 13 14 14 15 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.8024 110.8591 107.9 109.545 108.8075 108.8675 107.8985 110.7984 110.8568 108.8118 108.8749 109.5416 116.3597 105.5004 105.5173 110.4776 110.4031 108.1501 116.362 105.5005 105.5178 110.4811 110.3971 108.1497 109.6519 111.0355 111.1887 108.6097 108.5232 107.7496 109.6433 111.2006 111.0254 108.5253 108.6124 107.7519 112.5873 109.4795 109.5707 109.1879 109.1776 106.6612 112.5917 109.4763 109.5693 109.1897 109.174 106.6631 112.4597 109.4677 109.4587 109.3464 109.3628 106.5716 112.458 109.4682 109.4586 109.3454 109.3635 106.5735 113.0659 109.2953 109.2641 109.2941 109.2644 106.4415 108.8546 109.6448 109.0886 109.5039 109.7367 109.9925 109.5273 108.8342 109.1088 109.5675 110.02 109.7621 109.2075 109.1802 109.1309 109.7407 109.7371 109.826 109.2099 109.1329 109.1792 109.7368 109.7399 109.8237 109.6425 108.8562 109.0908 109.4989 109.9957 109.7369 108.8339 109.5233 109.1117 109.5695 109.7633 110.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 4 4 4 15 15 15 17 17 17 4 4 4 15 15 15 16 16 16 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 18 19 5 18 19 5 18 19 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 6 20 21 6 20 21 6 20 21 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 11 32 33 11 32 33 11 32 33 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 -62.117 60.7438 175.1054 59.736 -177.4032 -63.0416 178.8625 -58.2767 56.085 -175.0834 65.1475 -55.3619 62.2968 -57.4723 -177.9817 -56.6117 -176.3808 63.1098 -65.0512 175.1847 55.4326 57.5349 -62.2292 178.0187 176.4064 56.6422 -63.1099 179.7437 59.7516 -60.2983 59.4611 -60.531 179.4191 -59.8711 -179.8632 60.0869 -178.7455 58.3876 -55.9739 62.232 -60.6349 -174.9963 -59.6123 177.5209 63.1594 -179.6925 60.3472 -59.7005 -59.4132 -179.3735 60.5787 59.9217 -60.0386 179.9137 -65.1241 175.1133 55.3893 176.4059 56.6433 -63.0807 57.4878 -62.2748 178.0012 -175.1794 65.0566 -55.4242 -56.6356 -176.3995 63.1196 62.2435 -57.5205 -178.0013 178.7559 -61.2186 58.7408 58.5291 178.5546 -61.486 -61.0537 58.9718 178.9312 -178.625 -58.6054 61.3581 -58.3936 61.626 -178.4105 61.1871 -178.7934 -58.8298 179.2836 -59.0663 57.5821 57.7888 179.4389 -63.9127 -59.0878 62.5623 179.2107 -179.2264 59.1206 -57.5275 59.1344 -62.5186 -179.1667 -57.7475 -179.4005 63.9514 179.4549 57.6969 -58.7726 57.6393 -64.1186 179.4119 -58.6208 179.6212 63.1517 -179.4421 -57.6862 58.7858 -57.6265 64.1293 -179.3987 58.6349 -179.6092 -63.1372 -179.9346 58.0878 -58.0177 -58.1078 179.9147 63.8091 58.2383 -63.7392 -179.8448 -180.0114 -58.0331 58.0719 58.163 -179.8588 -63.7537 -58.1851 63.7931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:12,13,14,15,16,17,11,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:16.4,17.4/rA:53N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8454644 0.0752660 0.0749348 -10.15113 -10.15109 -10.15103 -10.15045 -10.15032 -10.09623 -10.09603 -10.07319 -10.07302 -10.06082 -10.06074 -10.05520 -1.14796 -1.14786 -0.94142 -0.93883 -0.90099 -0.88991 -0.88986 -0.88982 -0.88977 -0.87542 -0.84225 -0.80512 -0.77389 -0.75538 -0.73603 -0.71440 -0.69819 -0.68632 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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 0.0304 1.6356 -0.0604 1.6370 273.5417 -94.8002 -93.7718 -0.3084 -0.1579 -0.0890 245.2185 -123.1235 -122.0950 -0.3084 -0.1579 -0.0890 5.3256 3.7755 -0.1522 -0.1167 71.4333 -3.6418 0.0201 1.7594 -0.3135 0.0254 587.7267 -542.7314 -434.3359 -15.1942 -8.3742 -0.5448 -4.4094 0.0607 1.7241 -2477.6254 -2477.5969 -148.7553 1.2824 -0.1802 0.1444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:12,13,14,15,16,17,11,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:16.4,17.4/rA:53N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8726269 0.0710437 0.0708148 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= 223 223 223 224 225 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 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= 11084 LenP2D= 34150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.16D-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= 225 225 225 225 225 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -700.761381560436 -700.867458696147 -0.106077135711 -701.157245752089 -0.289787055942 -701.169276649284 -0.012030897195 -701.173588509410 -0.004311860126 -701.173628286835 -0.000039777425 -701.173636034100 -0.000007747265 -701.173592900539 0.000043133561 -701.173593405405 -0.000000504866 -701.173593400078 0.000000005328 -701.173593430711 -0.000000030634 -701.173593431301 -0.000000000589 -701.173593431545 -0.000000000244 -701.173593431530 0.000000000015 -701.173593432 14 6.981631211480e+02 -4.059450355436e+03 1.427108315239e+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. 1.19577439e-02 6.43479152e-01 -2.37716069e-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 7 7 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 -0.030827478 0.021247292 0.001898975 0.031010502 0.020607400 0.001356444 0.016710235 -0.000217889 -0.000399449 -0.017141081 0.000350787 0.000359295 0.014170856 -0.009648203 -0.000883092 -0.017115774 -0.007151907 -0.000977469 0.003154133 -0.000957271 0.000643126 -0.003989976 -0.005671161 -0.000404133 0.003469687 -0.000824442 -0.000975059 0.001189883 0.001273182 0.000666710 -0.000236595 -0.001249633 -0.000326929 -0.006000246 -0.001261892 -0.003594977 -0.006009812 -0.001870480 0.003361610 0.007876638 0.001464304 0.000214949 -0.007876555 0.001599772 0.000327336 0.005935479 -0.001396443 -0.003539856 0.005909653 -0.001935201 0.003323932 -0.000141005 -0.003335354 0.003611736 -0.000307275 -0.002861859 -0.004061781 0.000115583 -0.003332606 0.003614436 0.000042250 -0.002829124 -0.004042237 -0.001184845 0.003961048 -0.004954229 -0.001596961 0.003517444 0.005719290 0.002192546 0.003827272 0.005724688 0.001470609 0.004131595 -0.005120119 0.000110751 -0.005813369 0.005148224 0.000803727 -0.004921689 -0.005773849 -0.000363219 -0.005587703 0.005411968 -0.000599650 -0.005392603 -0.005782146 -0.000525653 0.004894150 0.006488493 0.000032943 0.005935415 -0.005700507 -0.000153997 0.005459271 0.006287911 -0.000317400 0.005811628 -0.005979925 -0.000039296 -0.005228378 -0.006009223 0.000251997 -0.005691205 0.005459463 -0.003694344 0.001219112 0.001276440 0.002933093 0.000691963 0.001274352 0.001065596 -0.001338364 0.004294777 0.002752991 0.000952355 -0.001244462 -0.003750839 0.001515578 -0.001093992 0.001160158 -0.000454216 -0.004402795 -0.003728973 0.000939294 0.000082939 -0.001744911 -0.003798959 0.002662632 -0.001644542 -0.003124468 -0.003355597 0.003720541 0.000863519 0.000055135 0.001553442 -0.003183314 -0.003357083 0.001716458 -0.003804215 0.002662296 -0.002879357 0.000774362 0.001310201 0.003749146 0.001153632 0.001217481 -0.001038507 -0.001255841 0.004258075 0.003742557 0.001425371 -0.001133886 -0.002727306 0.000997737 -0.001205956 -0.001205860 -0.000475696 -0.004394164 0.031010502 0.005966402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.191716869613 -701.191728288373 -0.000011418760 -701.191728300813 -0.000000012440 -701.191728324988 -0.000000024175 -701.191728328838 -0.000000003849 -701.191728329171 -0.000000000333 -701.191728329190 -0.000000000019 -701.191728329 7 6.972697665472e+02 -4.012497937591e+03 1.404404322102e+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 -14.336972 -14.336971 -10.158169 -10.158163 -10.149733 -10.149729 -10.149618 -10.149614 -10.149528 -10.149527 -10.101554 -10.101552 -10.079630 -10.079627 -10.064596 -10.064591 -10.059673 -1.135093 -1.135084 -0.931726 -0.928830 -0.891615 -0.885337 -0.885330 -0.885021 -0.884786 -0.863295 -0.830877 -0.798766 -0.770702 -0.752494 -0.731539 -0.707750 -0.693432 -0.678290 -0.678274 -0.675073 -0.672735 -0.663757 -0.661984 -0.629066 -0.627203 -0.598705 -0.597944 -0.596910 -0.587573 -0.576874 -0.571249 -0.569618 -0.564556 -0.564516 -0.563846 -0.563589 -0.563187 -0.563033 -0.558276 -0.557448 -0.555846 -0.535003 -0.532813 -0.517476 -0.508208 -0.507994 -0.484969 -0.481506 -0.463770 -0.458358 -0.451692 -0.448804 -0.188265 -0.187734 -0.138974 -0.138392 -0.133722 -0.132817 -0.132758 -0.132687 -0.129410 -0.128844 -0.107713 -0.107709 -0.102673 -0.100334 -0.086339 -0.085622 -0.081024 -0.075998 -0.070654 -0.069693 -0.062312 -0.057423 -0.055908 -0.055789 -0.049653 -0.048981 -0.047423 -0.041666 -0.033806 -0.032203 -0.031731 -0.027119 -0.023054 -0.022380 -0.011183 -0.007500 -0.005090 0.006818 0.009860 0.016370 0.019268 0.021371 0.021732 0.025742 0.031452 0.032948 0.034083 0.034692 0.042967 0.053579 0.055833 0.071291 0.074724 0.079919 0.080881 0.083083 0.084952 0.096491 0.098499 0.099360 0.104920 0.105236 0.105475 0.109417 0.128804 0.130422 0.131152 0.131490 0.132550 0.134808 0.139206 0.152239 0.157105 0.160122 0.166524 0.167829 0.196280 0.200837 0.207595 0.221225 0.227024 0.232699 0.252306 0.253869 0.261691 0.273492 0.288186 0.291231 0.309514 0.314759 0.336217 0.346482 0.354435 0.381285 0.388570 0.398999 0.437509 0.439147 0.484266 0.505839 0.550300 0.564528 0.600369 0.600900 0.643989 0.664221 0.675820 0.704405 0.716299 0.719717 0.720048 0.726320 0.743143 0.777681 0.782219 0.787865 0.793026 0.804240 0.813137 0.819595 0.830317 0.841954 0.847342 0.847502 0.850590 0.853579 0.867816 0.885486 0.893439 0.922399 0.922879 0.929583 0.939451 0.940549 0.949505 0.964737 0.978503 0.990543 0.995452 0.996029 0.999514 1.008250 1.019275 1.027150 1.046682 1.048310 1.058735 1.090291 1.104457 1.122964 1.164124 1.167574 1.225649 1.310211 1.364471 1.393999 22.258628 22.278244 22.328514 22.350146 22.363742 22.363791 22.365157 22.365387 22.383511 22.409426 22.440154 22.468257 22.487813 22.502911 22.514195 31.237804 31.240279 22.050276 22.050313 15.957552 15.957573 15.955970 15.955967 15.956011 15.956008 15.955952 15.955990 15.957074 15.957207 15.957921 15.958176 15.957726 15.958377 15.958010 1.789095 1.789292 1.362964 1.379414 1.373103 1.429390 1.429409 1.422397 1.421433 1.416080 1.445564 1.489263 1.520950 1.461150 1.348281 1.237413 1.188776 1.184249 1.184967 1.201244 1.272886 1.272279 1.283745 0.909850 0.929217 1.041880 1.041100 0.923943 1.047473 1.099279 1.193256 1.214048 1.201561 1.180582 1.130527 1.132509 1.171633 1.200622 1.069176 1.319680 1.240963 1.225906 1.084479 1.454112 1.089757 1.223040 1.080888 1.203754 1.072511 1.183657 1.582889 1.027144 1.646000 1.626988 1.646482 1.599659 1.783656 1.726327 1.678989 1.689061 1.592719 1.691561 1.013722 0.983605 1.133418 1.117603 1.193394 1.198658 1.175632 1.048158 1.050858 0.995178 1.058007 1.179477 1.092092 1.093323 1.146650 1.143137 1.167102 1.166790 1.207539 1.231953 1.184494 1.222069 1.402890 1.531641 1.264238 1.094600 1.162715 1.308920 1.486726 1.530839 1.401186 1.491553 1.303798 1.289396 1.381181 1.293291 1.479043 1.678322 1.558579 1.427241 1.518114 1.474440 1.536592 1.418238 1.507149 1.475476 1.591473 1.099274 1.074907 1.594829 1.745994 1.701915 1.680260 1.358618 1.906756 1.717075 1.332878 1.466661 1.480795 1.021786 1.865871 1.653938 1.926866 1.283207 0.854784 0.922601 1.408071 1.882317 1.494422 1.519844 1.559332 1.658627 1.450159 1.441049 2.015040 2.193697 2.346490 1.581608 2.141652 2.670532 2.427201 2.338699 1.356339 1.096555 2.016553 2.134771 2.357657 2.351185 2.036512 2.316817 2.265495 2.189126 2.263741 2.932470 2.907392 3.075572 2.664051 2.841318 3.106337 3.109634 3.113392 2.812033 3.057245 3.056150 3.138187 2.399296 2.791802 2.881858 3.121563 2.507117 2.804144 2.701186 2.990151 2.854869 2.779229 2.837933 2.735880 2.510708 2.623993 2.567513 2.570911 2.592774 2.561189 2.572039 2.632687 2.683187 2.664019 2.583488 2.584279 2.624028 2.652982 2.596346 2.548967 2.576530 2.554791 2.564014 2.678457 2.661329 2.706840 2.824596 2.883003 3.103097 3.275402 3.623617 3.901362 3.334027 57.392038 57.385069 57.405330 57.410790 57.398074 57.398007 57.397806 57.397807 57.411300 57.407026 57.402072 57.391518 57.380129 57.378190 57.373045 80.069332 80.069199 6.972697665471D+02 PT2163.300S Sun May 7 00:34:56 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15944 0.83083 0.83157 0.75888 1.00619 0.99877 0.99482 0.17336 0.17163 0.15384 1.15944 0.83083 0.83149 0.75940 1.00621 0.99859 0.99507 0.17330 0.17164 0.15377 1.17431 0.81407 0.73650 0.63803 0.79244 0.87030 0.98319 0.00421 0.07005 0.34692 1.17431 0.81407 0.73666 0.63660 0.78762 0.87422 0.98365 0.00195 0.07163 0.34574 1.17419 0.81416 0.72168 0.62546 0.86300 0.89498 0.94298 0.03780 0.14703 0.16808 1.17419 0.81417 0.72152 0.62578 0.86376 0.89440 0.94334 0.04144 0.14486 0.17212 1.17424 0.81419 0.72178 0.63038 0.85547 0.88919 0.93617 0.04226 0.12319 0.22660 1.17424 0.81419 0.72155 0.62997 0.85521 0.88912 0.93563 0.03960 0.12816 0.21636 1.17425 0.81420 0.72374 0.61554 0.86196 0.88659 0.92902 0.04974 0.14006 0.19686 1.17425 0.81420 0.72377 0.61564 0.86033 0.88743 0.92991 0.04928 0.13972 0.20006 1.17425 0.81420 0.72388 0.61514 0.85884 0.88790 0.93198 0.04528 0.13357 0.21433 1.17429 0.81420 0.74005 0.70873 0.99232 0.91807 0.76658 0.20358 0.17164 0.07313 1.17429 0.81420 0.74000 0.71005 0.99279 0.86295 0.82115 0.20438 0.13926 0.10707 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15948 0.83083 0.83053 0.77679 0.99646 0.99246 0.99168 0.20375 0.17121 0.16045 1.15948 0.83083 0.83052 0.77680 0.99647 0.99245 0.99168 0.20379 0.17115 0.16047 1.17442 0.81404 0.73706 0.65232 0.74403 0.87939 0.97501 -0.00684 0.09882 0.28003 1.17442 0.81404 0.73706 0.65230 0.74365 0.87983 0.97496 -0.00701 0.09913 0.27988 1.17426 0.81420 0.72150 0.64409 0.84550 0.88699 0.93800 0.05517 0.13155 0.19962 1.17426 0.81420 0.72150 0.64409 0.84559 0.88692 0.93797 0.05535 0.13138 0.19967 1.17430 0.81422 0.72170 0.64261 0.84184 0.88153 0.93003 0.03856 0.12920 0.19981 1.17430 0.81422 0.72170 0.64262 0.84177 0.88160 0.93003 0.03851 0.12929 0.19976 1.17430 0.81422 0.72229 0.63328 0.84963 0.88010 0.92521 0.05047 0.13481 0.20736 1.17430 0.81422 0.72229 0.63328 0.84966 0.88008 0.92521 0.05050 0.13478 0.20738 1.17429 0.81422 0.72251 0.63072 0.85109 0.88009 0.92442 0.04848 0.13525 0.20570 1.17429 0.81423 0.73840 0.71065 0.98373 0.92102 0.76781 0.20422 0.16733 0.07195 1.17429 0.81423 0.73849 0.71118 0.98357 0.87113 0.81816 0.20346 0.13711 0.10310 1.17431 0.81419 0.73923 0.70754 0.84155 0.83954 0.98645 0.12294 0.11427 0.20244 1.17431 0.81419 0.73923 0.70754 0.84208 0.83920 0.98627 0.12328 0.11406 0.20234 1.17429 0.81423 0.73840 0.71062 0.98359 0.92238 0.76658 0.20415 0.16810 0.07119 1.17429 0.81423 0.73849 0.71121 0.98358 0.86964 0.81966 0.20347 0.13620 0.10405 0.51134 0.22032 0.51128 0.22055 0.51134 0.22030 0.51128 0.22057 0.51297 0.25392 0.51290 0.25593 0.51289 0.25602 0.51298 0.25381 0.51218 0.27560 0.51207 0.27581 0.51219 0.27557 0.51207 0.27584 0.51283 0.27945 0.51282 0.27840 0.51283 0.27944 0.51281 0.27840 0.51291 0.27883 0.51293 0.27943 0.50602 0.22462 0.50828 0.22107 0.50704 0.22266 0.50845 0.21921 0.50606 0.22513 0.50704 0.22247 0.50598 0.22321 0.50669 0.22320 0.50675 0.22324 0.50598 0.22320 0.50675 0.22323 0.50669 0.22320 0.50827 0.22118 0.50602 0.22460 0.50704 0.22267 0.50606 0.22514 0.50845 0.21910 0.50704 0.22245 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 N N 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 -0.113636 -0.113647 -0.348286 -0.348265 -0.410854 -0.410918 -0.373796 -0.373786 -0.391676 -0.391692 -0.386754 -0.553631 -0.554725 -0.542480 -0.542502 -0.553532 -0.554816 0.268340 0.268163 0.268362 0.268148 0.233110 0.231170 0.231091 0.233214 0.212223 0.212114 0.212247 0.212082 0.207722 0.208788 0.207725 0.208791 0.208260 0.207641 0.269354 0.270655 0.270297 0.272345 0.268818 0.270490 0.270809 0.270105 0.270008 0.270820 0.270016 0.270108 0.270554 0.269380 0.270290 0.268804 0.272446 0.270504 2.00000 2.03937436e-03 2.83321877e-01 4.74908689e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0052 0.7201 0.1207 0.7302 294.2489 -95.1787 -93.9222 -0.2985 -0.1609 -0.0536 259.1996 -130.2280 -128.9715 -0.2985 -0.1609 -0.0536 0.4863 -6.6418 1.0027 -0.0938 30.9635 6.6122 -0.0506 -0.6684 -0.1159 -0.0181 1593.4969 -533.2937 -439.4913 -7.2984 -3.8070 5.5741 -6.2469 3.2234 0.3609 -2613.8372 -2610.4067 -147.4297 1.3669 0.9473 1.8464 0 -701.1917283 6.454E-9 1.134E-5 192.7085273,-96.8213456,-95.8871817,-0.2219213,-0.1195939,-0.0398245 C01 [X(C15H36N2)] 0.0001141 0.1571175 0.0456253 @ 0.000017056 0.000007019 0.000001429 -0.000016473 0.000007242 -0.000003577 0.000000355 0.000001130 0.000000152 0.000001645 -0.000001383 0.000004232 -0.000019117 0.000008552 0.000001565 0.000003454 -0.000003954 -0.000005814 0.000035634 -0.000010302 0.000000622 -0.000031299 0.000005648 -0.000000719 -0.000007626 -0.000004465 -0.000008864 0.000007718 -0.000007096 -0.000007301 0.000002167 0.000002756 -0.000004678 0.000006606 0.000025626 0.000032419 0.000013487 0.000020644 -0.000038038 -0.000032531 -0.000011285 0.000007119 0.000030850 -0.000006724 0.000008850 -0.000001527 0.000032173 0.000029552 -0.000007523 0.000016299 -0.000035801 -0.000001968 0.000000488 0.000007699 -0.000004608 -0.000003979 0.000004558 0.000002381 0.000001848 0.000008927 0.000000999 -0.000006296 0.000007438 -0.000006556 -0.000003562 -0.000019741 0.000004148 0.000013853 0.000002408 -0.000006154 0.000007481 0.000002285 0.000003783 0.000002327 -0.000014825 -0.000001099 0.000000517 0.000012941 -0.000004032 -0.000004078 0.000007650 -0.000001054 -0.000001922 0.000013511 0.000005274 -0.000008899 0.000006478 -0.000001589 0.000008754 0.000010054 -0.000003099 -0.000000943 -0.000010816 0.000000071 0.000013275 0.000007296 0.000003635 -0.000002624 -0.000009828 -0.000001942 -0.000010422 0.000009045 0.000001787 -0.000001408 0.000015488 -0.000002001 0.000007446 -0.000017042 -0.000001577 0.000010329 -0.000012186 0.000000705 0.000006331 -0.000006278 0.000006757 -0.000008919 -0.000008362 -0.000004269 -0.000011250 -0.000001578 -0.000001534 -0.000021925 0.000001566 0.000008318 -0.000004036 0.000002520 -0.000002098 -0.000004081 0.000008423 -0.000001263 -0.000015472 0.000011141 -0.000007142 -0.000001401 0.000003885 -0.000000481 -0.000012997 0.000009890 0.000001177 -0.000003430 0.000008419 0.000005149 0.000005875 -0.000013129 0.000002924 0.000005389 -0.000015603 -0.000000978 0.000004830 -0.000004316 0.000005209 -0.000011741 -0.000002799 -0.000002258 -0.000008203 -0.000007315 0.000000506 -0.000023034 0.000001049 208.17389999999995 AuxInfo=1/0/N:12,13,14,15,16,17,11,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:16.4,17.4/rA:53N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000037450 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C15H36N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.17389999999995 2 1 AuxInfo=1/0/N:12,13,14,15,16,17,11,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:16.4,17.4/rA:53N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18024.inp" -scrdir="/scratch/" chk=000037450-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 000037450 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 14 14 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 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 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 2 2 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| 0.000108 0.000033 0.067566 0.023760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.6321311315 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 C15H36N2(2+) 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 0 208.17389999999995 AuxInfo=1/0/N:12,13,14,15,16,17,11,9,10,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:16.4,17.4/rA:53N4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8726270 0.0710437 0.0708148 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= 11084 LenP2D= 34150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.16D-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= 222 222 223 225 225 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -700.793065330531 -700.878626988391 -0.085561657860 -701.172928588541 -0.294301600150 -701.186588948272 -0.013660359730 -701.191261258661 -0.004672310390 -701.191313530169 -0.000052271508 -701.191322544979 -0.000009014810 -701.191772404050 -0.000449859070 -701.191772765327 -0.000000361278 -701.191772768555 -0.000000003228 -701.191772820330 -0.000000051775 -701.191772820476 -0.000000000146 -701.191772820514 -0.000000000038 -701.191772821 13 6.972695804157e+02 -4.012497579290e+03 1.404404094922e+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=439472566. 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= 1.47D+02 2.60D+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= 5.71D+00 4.96D-01. 159 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.96D-02 1.93D-02. 155 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.21D-06 1.67D-04. 38 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 8.03D-11 6.90D-07. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 7.21D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 673 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.804 0.000 149.406 0.003 0.060 146.018 270.145 -0.001 248.796 -0.001 -0.026 249.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3227.800S Sun May 7 00:48:42 2017 -14.33697 -14.33697 -10.15817 -10.15816 -10.14973 -10.14973 -10.14962 -10.14962 -10.14953 -10.14953 -10.10156 -10.10156 -10.07963 -10.07963 -10.06460 -10.06459 -10.05968 -1.13510 -1.13509 -0.93173 -0.92883 -0.89162 -0.88534 -0.88534 -0.88501 -0.88478 -0.86330 -0.83088 -0.79877 -0.77070 -0.75250 -0.73154 -0.70775 -0.69343 -0.67829 -0.67828 -0.67508 -0.67274 -0.66375 -0.66198 -0.62907 -0.62721 -0.59871 -0.59795 -0.59691 -0.58758 -0.57688 -0.57125 -0.56962 -0.56456 -0.56452 -0.56384 -0.56358 -0.56319 -0.56303 -0.55828 -0.55745 -0.55585 -0.53500 -0.53281 -0.51748 -0.50821 -0.50800 -0.48497 -0.48151 -0.46377 -0.45836 -0.45169 -0.44881 -0.18827 -0.18774 -0.13897 -0.13839 -0.13372 -0.13281 -0.13276 -0.13268 -0.12941 -0.12884 -0.10771 -0.10771 -0.10268 -0.10034 -0.08634 -0.08562 -0.08102 -0.07600 -0.07066 -0.06970 -0.06231 -0.05742 -0.05593 -0.05581 -0.04965 -0.04898 -0.04742 -0.04167 -0.03381 -0.03220 -0.03173 -0.02712 -0.02306 -0.02238 -0.01118 -0.00750 -0.00509 0.00682 0.00986 0.01637 0.01927 0.02137 0.02173 0.02574 0.03145 0.03295 0.03408 0.03469 0.04296 0.05358 0.05583 0.07129 0.07473 0.07992 0.08088 0.08308 0.08495 0.09649 0.09850 0.09936 0.10492 0.10524 0.10548 0.10942 0.12880 0.13042 0.13115 0.13149 0.13255 0.13480 0.13921 0.15224 0.15711 0.16012 0.16652 0.16783 0.19628 0.20084 0.20759 0.22122 0.22702 0.23270 0.25232 0.25388 0.26169 0.27349 0.28819 0.29123 0.30953 0.31476 0.33622 0.34649 0.35443 0.38128 0.38858 0.39901 0.43749 0.43914 0.48426 0.50583 0.55028 0.56450 0.60039 0.60089 0.64399 0.66422 0.67582 0.70441 0.71630 0.71969 0.72002 0.72632 0.74314 0.77768 0.78221 0.78786 0.79303 0.80424 0.81313 0.81959 0.83031 0.84195 0.84734 0.84750 0.85059 0.85358 0.86782 0.88549 0.89344 0.92240 0.92288 0.92958 0.93945 0.94055 0.94950 0.96474 0.97851 0.99054 0.99545 0.99603 0.99951 1.00824 1.01927 1.02715 1.04669 1.04832 1.05873 1.09029 1.10445 1.12296 1.16412 1.16758 1.22565 1.31022 1.36448 1.39400 22.25862 22.27824 22.32851 22.35014 22.36374 22.36379 22.36516 22.36539 22.38350 22.40942 22.44015 22.46825 22.48781 22.50291 22.51419 31.23781 31.24028 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 N N 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 -0.113569 -0.113576 -0.348250 -0.348232 -0.410920 -0.410985 -0.373807 -0.373796 -0.391678 -0.391695 -0.386771 -0.553651 -0.554836 -0.542503 -0.542530 -0.553562 -0.554917 0.268338 0.268147 0.268359 0.268134 0.233130 0.231186 0.231107 0.233235 0.212231 0.212127 0.212255 0.212095 0.207730 0.208788 0.207734 0.208791 0.208271 0.207644 0.269352 0.270644 0.270307 0.272356 0.268845 0.270517 0.270831 0.270105 0.270009 0.270843 0.270019 0.270107 0.270544 0.269382 0.270300 0.268828 0.272454 0.270530 2.00000 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 N N C C C C C C C C C C C C C C C -0.113569 -0.113576 0.188236 0.188261 0.053396 0.053357 0.050550 0.050554 0.024841 0.024830 0.029144 0.256651 0.256882 0.268442 0.268440 0.256664 0.256895 2.00000 2.72377515e-05 -1.59648500e-01 3.61370363e-02 2.24803701e+02 -3.75862780e-04 1.49405501e+02 3.08897584e-03 5.95925423e-02 1.46018329e+02 -6.0615 -0.0016 0.0015 0.0023 6.9889 18.1322 21.9271 24.9467 26.6348 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 21.7092 24.1240 25.5047 51.8681 63.5158 76.8547 86.4594 89.5463 120.3991 120.6334 128.6611 152.6592 155.0643 156.3616 196.6867 197.2459 229.7898 253.3931 256.4734 264.9025 265.4113 283.4852 303.2504 338.3722 338.4437 354.2185 384.8262 411.6529 427.9397 428.3443 429.1013 475.2606 482.2744 510.2669 526.7091 726.7845 729.1422 729.6225 736.4304 749.8250 772.4056 813.8302 860.6905 862.9284 877.7642 920.8829 933.5915 934.6250 935.0270 967.7903 989.1120 994.0248 1022.5507 1035.3134 1037.4239 1040.2233 1040.4946 1061.7619 1067.8134 1076.7418 1076.7726 1079.8888 1081.5843 1113.3552 1123.8601 1150.1767 1154.4137 1197.6426 1208.0290 1216.9717 1223.6679 1232.6807 1245.4393 1246.1593 1247.5935 1263.8964 1273.3887 1292.9850 1294.8668 1297.6235 1305.5691 1313.3242 1323.6941 1324.0480 1324.9708 1348.6632 1358.8255 1360.8681 1372.0368 1372.0815 1419.1786 1419.2822 1419.7270 1419.8994 1445.6062 1445.7561 1452.6041 1452.6401 1457.4450 1457.6246 1464.9392 1465.4056 1466.4125 1466.5517 1468.2960 1469.1148 1469.8190 1472.7824 1479.2585 1484.4939 1485.3954 1485.4080 1486.1723 1487.6015 1491.1615 1500.6683 1500.9101 2962.4502 2964.5398 2968.1323 2973.3269 2977.7975 2994.9736 2995.1306 3000.4115 3009.3183 3014.6871 3014.7235 3020.1961 3024.3427 3024.3850 3027.7294 3027.8495 3031.1756 3031.2212 3034.5281 3047.5005 3059.2536 3061.3657 3091.1249 3091.2017 3141.0434 3141.0641 3141.9628 3141.9983 3144.6017 3144.6091 3147.4093 3147.4774 3153.3734 3153.4284 3156.9371 3156.9865 2.6077 3.7440 3.8240 3.1382 1.6512 3.5013 2.3972 1.6053 1.8412 1.7829 4.0887 1.8640 1.9587 3.2985 1.2365 1.2598 3.2058 1.1673 1.0420 1.0724 1.0567 2.5417 2.9574 2.1990 2.2000 2.7087 2.7295 2.8432 2.4251 2.2709 2.5758 2.5813 2.9737 2.7225 2.9611 4.2002 1.1120 3.5242 1.0816 1.1083 1.1726 1.2700 3.3853 3.3552 1.4350 2.3398 2.3589 2.6092 2.8374 1.3356 4.4838 4.8371 1.1774 3.3733 3.8519 1.1958 1.1966 2.4760 2.7473 1.2288 2.3150 2.0216 1.1709 1.5261 2.0174 1.4647 1.3441 1.6768 1.3896 1.7139 1.6683 1.5583 1.8533 1.8649 1.5919 1.3706 1.3938 1.0206 1.3170 1.2373 1.0529 1.1025 1.2228 1.3110 1.2032 1.3761 1.4620 1.5319 1.3107 1.3208 1.1463 1.1456 1.1455 1.1460 1.1030 1.1025 1.0471 1.0472 1.1118 1.1121 1.0738 1.0714 1.0405 1.0403 1.0718 1.0505 1.0524 1.0914 1.0924 1.0744 1.0548 1.0549 1.0633 1.0814 1.0967 1.0609 1.0615 1.0591 1.0589 1.0593 1.0592 1.0586 1.0586 1.0586 1.0980 1.1001 1.0579 1.0579 1.1022 1.0322 1.0322 1.0333 1.0327 1.0336 1.0336 1.1032 1.1047 1.1051 1.1050 1.1078 1.1078 1.1055 1.1055 1.1059 1.1059 1.1052 1.1052 1.1053 1.1053 1.1053 1.1052 1.1048 1.1048 0.0007 0.0013 0.0015 0.0050 0.0039 0.0122 0.0106 0.0076 0.0157 0.0153 0.0399 0.0256 0.0277 0.0475 0.0282 0.0289 0.0997 0.0442 0.0404 0.0443 0.0439 0.1203 0.1602 0.1483 0.1485 0.2002 0.2382 0.2839 0.2617 0.2455 0.2794 0.3435 0.4075 0.4177 0.4840 1.3072 0.3483 1.1054 0.3456 0.3671 0.4122 0.4956 1.4775 1.4721 0.6514 1.1691 1.2114 1.3429 1.4616 0.7370 2.5846 2.8160 0.7253 2.1303 2.4425 0.7623 0.7633 1.6446 1.8456 0.8394 1.5814 1.3890 0.8070 1.1146 1.5013 1.1416 1.0553 1.4171 1.1948 1.4956 1.4718 1.3951 1.6937 1.7063 1.4599 1.2899 1.3316 1.0053 1.3010 1.2275 1.0574 1.1204 1.2623 1.3541 1.2445 1.4747 1.5905 1.6716 1.4537 1.4650 1.3602 1.3597 1.3604 1.3612 1.3581 1.3577 1.3018 1.3019 1.3915 1.3922 1.3577 1.3555 1.3183 1.3183 1.3614 1.3359 1.3395 1.3948 1.4084 1.3950 1.3712 1.3714 1.3837 1.4099 1.4368 1.4077 1.4088 5.4763 5.4832 5.4985 5.5172 5.5308 5.5948 5.5951 5.8240 5.8700 5.6650 5.6650 5.9237 5.5626 5.5629 5.5809 5.5781 5.5954 5.5956 5.9852 6.0447 6.0935 6.1017 6.2365 6.2367 6.4263 6.4264 6.4321 6.4322 6.4393 6.4393 6.4511 6.4514 6.4753 6.4755 6.4872 6.4874 0.0098 4.2494 4.5021 0.0003 0.1716 0.0167 0.2922 0.0005 0.0128 0.0370 0.1204 0.0140 0.0002 0.2353 0.0264 0.3507 0.3173 0.0068 0.1345 0.0267 0.0240 1.7344 0.6758 0.2576 0.1776 0.1533 0.0577 0.0712 0.2718 0.2648 0.3868 0.0047 0.4303 0.3244 2.7638 0.3617 14.8890 0.6771 0.0251 10.5761 0.0482 4.4296 94.9683 0.6030 0.0366 24.3625 1.2783 2.6097 30.2054 3.8014 1.1918 14.3078 0.0143 0.2469 0.1785 0.0042 0.0005 10.8729 0.1503 0.0065 0.4969 0.0793 0.0007 8.8236 1.8925 0.0761 0.0258 0.0060 22.0197 0.2020 0.0063 11.7453 0.2218 0.0213 0.0710 0.6153 0.0025 0.0179 12.0026 0.0103 1.1235 0.0006 0.0012 0.8152 0.0394 8.0408 2.7586 0.3558 3.8463 3.6261 16.0904 20.9877 16.5393 18.6569 2.7476 1.5177 0.0519 0.0488 10.0005 8.0050 0.0005 1.4164 0.3887 0.6916 0.1081 0.7903 0.4138 1.9941 6.8566 15.6502 1.0059 88.3684 33.9197 65.2858 21.6981 88.3648 86.5509 0.0586 0.6880 0.1988 0.5567 96.2672 4.8985 41.7681 0.0172 0.0004 3.6174 23.9655 0.4515 4.0263 4.2979 0.2127 4.8978 1.0561 1.0619 0.0013 30.9894 0.0024 102.7071 1.8595 45.5600 0.5167 0.5900 0.2471 0.2655 2.5930 4.8909 8.7564 7.5207 0.9174 0.9237 7.1552 7.0792 7 7 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.13 0.09 -0.01 -0.13 0.10 0.00 -0.01 -0.11 0.00 0.00 0.12 0.01 -0.14 -0.09 -0.01 0.13 -0.10 -0.01 0.07 -0.11 0.01 -0.07 -0.11 -0.01 -0.06 0.11 0.00 0.07 0.11 -0.01 -0.04 0.03 0.01 0.04 0.03 0.01 -0.04 -0.03 -0.01 0.05 -0.03 0.00 0.03 -0.05 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 0.03 0.04 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.14 0.13 0.00 0.14 0.18 0.01 0.23 0.02 -0.01 -0.13 0.20 -0.01 -0.13 0.14 -0.01 -0.23 0.04 0.00 0.00 -0.06 0.00 0.09 -0.19 0.00 -0.11 -0.18 0.00 -0.01 0.07 -0.01 0.10 0.19 0.00 -0.10 0.19 0.01 -0.14 -0.18 0.01 -0.15 -0.12 0.02 -0.23 -0.02 0.00 0.12 -0.14 0.00 0.12 -0.20 -0.01 0.23 -0.04 0.00 -0.02 -0.08 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