Gaussian 09 GINC-KIMIK2027 CBGUSER 000181533 EM64L-G09RevD.01 19-Sep-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 226.16599999999988 0 1 AuxInfo=1/0/N:15,18,13,11,9,7,5,4,6,8,10,12,14,17,16,3,2,1/CRV:15.3,17.1/rA:49OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s3s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19016.inp" -scrdir="/scratch/" chk=000181533.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 000181533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 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 15 15 15 16 17 17 18 18 18 14 16 16 17 48 49 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 40 41 42 43 17 18 44 45 46 47 1.4623 1.374 1.2059 1.4832 1.019 1.0157 1.5347 1.5347 1.1072 1.1071 1.5347 1.1072 1.107 1.5346 1.1071 1.1073 1.5347 1.107 1.1071 1.5347 1.1071 1.1077 1.5344 1.1071 1.107 1.5325 1.1074 1.1081 1.5353 1.1069 1.1069 1.5253 1.1108 1.1076 1.5272 1.1076 1.1076 1.104 1.1044 1.0959 1.0957 1.0959 1.5336 1.5306 1.1281 1.0984 1.0978 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 17 48 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 1 1 1 12 12 39 13 13 13 41 41 42 1 1 2 3 3 3 16 16 18 17 17 17 45 45 46 1 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 17 17 17 17 17 17 18 18 18 18 18 18 16 48 49 49 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 40 39 40 40 41 42 43 42 43 43 2 17 17 16 18 44 18 44 44 45 46 47 46 47 47 118.1041 111.0321 110.6859 107.7007 111.4255 109.8422 109.8622 109.8706 109.9046 105.7812 111.4281 109.8709 109.8956 109.8472 109.862 105.7826 111.3886 109.85 109.8218 109.942 109.8848 105.8023 111.4435 109.8912 109.8738 109.856 109.8455 105.7751 111.379 109.8926 109.8517 109.9493 109.8321 105.7847 111.4356 109.859 109.8715 109.8626 109.8717 105.7856 111.2206 109.8065 109.7084 110.0856 109.8809 106.0053 111.4945 109.9649 109.9548 109.7842 109.7767 105.7034 110.9985 110.3324 110.5604 109.3678 109.7568 105.6846 111.7202 109.8516 109.8601 109.7029 109.7075 105.8284 109.2148 108.8064 101.0686 112.755 113.4728 110.799 111.6112 111.1879 111.6042 107.4254 107.3653 107.4179 122.6676 109.8806 127.4355 108.0208 115.2942 107.4328 108.9417 107.0008 109.8276 111.8086 111.5774 111.456 107.085 107.7183 106.9325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 48 48 48 49 49 49 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 2 2 2 3 3 3 16 16 16 44 44 44 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 16 16 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 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 39 40 2 17 16 18 44 16 18 44 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 3 18 44 3 18 44 45 46 47 45 46 47 45 46 47 80.3657 -43.0976 -159.7673 -2.651 178.7196 59.6834 -62.4089 174.7977 179.2464 57.1541 -65.6394 -179.9506 58.0671 -57.9325 58.0589 -63.9234 -179.923 -57.9033 -179.8855 64.1149 -179.9639 57.9747 -57.9941 -57.9898 179.9487 63.98 58.0133 -64.0482 179.9831 179.9957 57.9779 -58.0117 -58.0083 179.9739 63.9843 57.9582 -64.0596 179.9507 179.9799 -57.9266 58.0627 -58.0119 64.0817 -179.929 58.0466 -179.8599 -63.8705 -179.9897 58.0116 -57.9709 -57.9515 -179.9503 64.0673 58.0014 -63.9973 -179.9798 179.8099 57.7092 -58.4146 57.7492 -64.3516 179.5247 -58.2616 179.6376 63.5139 179.9915 57.9796 -58.0129 -58.0118 179.9762 63.9837 57.9728 -64.0392 179.9683 179.4327 58.0296 -58.516 -58.6284 179.9684 63.4229 57.7576 -63.6455 179.8089 -179.9662 58.0514 -57.972 -57.8499 -179.8323 64.1442 57.9355 -64.0469 179.9297 169.899 -69.0107 57.9983 -68.1337 52.9566 179.9656 47.3808 168.4711 -64.5199 60.0805 -179.9842 -60.0631 -177.8515 -57.9162 62.0049 -62.0013 57.934 177.8551 -55.059 70.8626 -170.457 126.3941 -107.6844 10.9961 61.2358 -178.8613 -59.3929 -60.3609 59.5419 179.0103 -177.2553 -57.3524 62.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 71347 LenC2= 10168 LenP2D= 31333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.14D-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 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00274 0.00300 0.00306 0.00307 0.00307 0.00310 0.00311 0.00317 0.00346 0.00361 0.00402 0.00407 0.00508 0.00855 0.02196 0.02350 0.03407 0.03409 0.03409 0.03413 0.03416 0.03424 0.03439 0.03483 0.03514 0.03687 0.04191 0.04600 0.04763 0.04768 0.04769 0.04770 0.04771 0.04774 0.04787 0.04805 0.04830 0.04861 0.04964 0.05095 0.05478 0.05502 0.05556 0.05630 0.05740 0.06239 0.08100 0.08335 0.08389 0.08403 0.08422 0.08425 0.08431 0.08434 0.08439 0.08444 0.11660 0.12081 0.12204 0.12256 0.12262 0.12279 0.12281 0.12283 0.12289 0.12294 0.12309 0.13752 0.15125 0.15867 0.15963 0.15997 0.16009 0.16021 0.16040 0.16057 0.17303 0.18088 0.21117 0.21741 0.21890 0.21905 0.21909 0.21909 0.21910 0.21914 0.21925 0.21992 0.23002 0.23895 0.25564 0.26796 0.27896 0.28908 0.28957 0.28993 0.28995 0.28996 0.29002 0.29013 0.29140 0.29620 0.29843 0.30426 0.30998 0.31725 0.32551 0.32708 0.32805 0.32855 0.32856 0.32860 0.32883 0.32890 0.32895 0.32903 0.32905 0.32908 0.32912 0.32914 0.32915 0.32916 0.32924 0.32928 0.32933 0.32992 0.33167 0.33233 0.33636 0.33877 0.34010 0.34135 0.34140 0.34177 0.34771 0.39682 0.44754 0.45235 0.50922 0.88438 RFO step: Lambda=-4.87164310D-08. 1 2 0.00141703 0.00000093 0.00000060 0.00000016 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 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 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 2.82472 2.64115 2.36409 2.78377 1.93559 1.93482 2.92030 2.92011 2.09808 2.09809 2.92015 2.09803 2.09834 2.91989 2.09829 2.09778 2.92062 2.09815 2.09823 2.92059 2.09764 2.09721 2.92023 2.09820 2.09842 2.92285 2.09818 2.09683 2.92149 2.09824 2.09837 2.89864 2.09084 2.09303 2.91784 2.09629 2.09642 2.08813 2.08397 2.09104 2.08945 2.09115 2.89224 2.95306 2.08722 2.08790 2.09004 2.08884 2.03535 1.97969 1.98915 1.97990 1.97750 1.90643 1.90710 1.90717 1.90750 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2.09002 2.08879 2.03523 1.97962 1.98901 1.97996 1.97748 1.90642 1.90716 1.90715 1.90748 1.85409 1.97886 1.90674 1.90689 1.90690 1.90658 1.85370 1.97739 1.90661 1.90678 1.90789 1.90674 1.85439 1.97813 1.90716 1.90728 1.90694 1.90653 1.85367 1.97495 1.90820 1.90740 1.90782 1.90607 1.85561 1.97926 1.90684 1.90654 1.90691 1.90656 1.85352 1.96748 1.90553 1.90520 1.91427 1.90994 1.85820 1.97819 1.90825 1.90852 1.90579 1.90544 1.85351 1.94759 1.91280 1.91571 1.90267 1.90745 1.87619 1.97230 1.90473 1.90456 1.91256 1.91193 1.85399 1.93740 1.89326 1.81277 1.93867 1.95292 1.92427 1.93627 1.94755 1.93696 1.88159 1.87741 1.88125 2.15546 1.93229 2.19433 1.91959 2.01061 1.89671 1.89264 1.84322 1.89363 1.92472 1.94647 1.91001 1.89862 1.89476 1.88819 1.51788 -0.61677 -2.66375 -0.00882 -3.10233 0.91590 -1.22902 2.92579 -3.06630 1.07197 -1.05641 -3.13595 1.01601 -1.00502 1.01686 -1.11436 -3.13540 -1.00461 -3.13584 1.12631 -3.13185 1.01993 -1.00180 -1.00189 -3.13329 1.12816 1.02018 -1.11123 -3.13296 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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 1 1 2 3 3 3 4 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 15 15 15 16 17 17 18 18 18 14 16 16 17 48 49 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 40 41 42 43 17 18 44 45 46 47 1.4948 1.3976 1.251 1.4731 1.0243 1.0239 1.5454 1.5453 1.1103 1.1103 1.5453 1.1102 1.1104 1.5451 1.1104 1.1101 1.5455 1.1103 1.1103 1.5455 1.11 1.1098 1.5453 1.1103 1.1104 1.5467 1.1103 1.1096 1.546 1.1103 1.1104 1.5339 1.1064 1.1076 1.5441 1.1093 1.1094 1.105 1.1028 1.1065 1.1057 1.1066 1.5305 1.5627 1.1045 1.1049 1.106 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 17 17 48 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 1 1 1 12 12 39 13 13 13 41 41 42 1 1 2 3 3 3 16 16 18 17 17 17 45 45 46 1 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 17 17 17 17 17 17 18 18 18 18 18 18 16 48 49 49 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 40 39 40 40 41 42 43 42 43 43 2 17 17 16 18 44 18 44 44 45 46 47 46 47 47 116.6168 113.4277 113.9699 113.4399 113.3026 109.2304 109.269 109.2729 109.2918 106.2301 113.3776 109.2495 109.2541 109.2597 109.2403 106.2096 113.2947 109.2421 109.2525 109.3108 109.2497 106.2489 113.3405 109.2728 109.2808 109.2569 109.2356 106.2064 113.1564 109.3285 109.2873 109.3103 109.2126 106.3166 113.4008 109.2543 109.2347 109.2602 109.2392 106.1994 112.7272 109.1789 109.1608 109.681 109.4332 106.4636 113.3431 109.335 109.3512 109.1925 109.1725 106.1978 111.5966 109.5972 109.7647 109.0078 109.2872 107.4931 113.0046 109.1314 109.1219 109.5825 109.548 106.2252 111.0015 108.4834 103.867 111.073 111.8961 110.2483 110.943 111.5871 110.9796 107.8051 107.5669 107.7869 123.5045 110.6976 125.7341 109.9763 115.2085 108.6907 108.4263 105.6036 108.4963 110.2794 111.5205 109.4378 108.786 108.5612 108.1837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 48 48 48 49 49 49 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 2 2 2 3 3 3 16 16 16 44 44 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 14 16 16 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 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 39 40 2 17 16 18 44 16 18 44 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 3 18 44 3 18 44 45 46 47 45 46 47 45 46 86.954 -35.3503 -152.6334 -0.5215 -177.7629 52.5175 -70.3595 167.6749 -175.6395 61.4835 -60.4821 -179.6906 58.197 -57.5996 58.245 -63.8674 -179.664 -57.5739 -179.6863 64.5171 -179.4877 58.3961 -57.4424 -57.447 -179.5632 64.5982 58.4083 -63.7079 -179.5465 -179.8252 58.0743 -57.7463 -57.7185 -179.8189 64.3605 58.0762 -64.0243 -179.8449 -179.4959 -57.412 58.5754 -57.418 64.6659 -179.3467 58.4574 -179.4587 -63.4713 -179.7455 58.122 -57.6544 -57.6362 -179.7687 64.4549 58.1504 -63.9821 -179.7585 -178.8216 59.0186 -56.9907 59.0844 -63.0754 -179.0847 -56.851 -179.0109 64.9799 -179.9794 57.9559 -57.9286 -57.8501 -179.9149 64.2006 57.932 -64.1328 179.9827 -178.7148 60.4371 -57.4012 -56.8382 -177.6863 64.4754 59.6084 -61.2396 -179.078 -179.8443 57.9685 -57.7081 -57.7001 -179.8874 64.4361 58.0054 -64.1819 -179.8584 177.9217 -61.2911 62.3921 -60.8869 59.9003 -176.4165 56.3312 177.1185 -59.1984 59.7222 179.9566 -59.8072 -178.3436 -58.1092 62.127 -62.1749 58.0594 178.2956 -43.4287 83.3535 -160.5282 139.4051 -93.8127 22.3056 60.2787 -178.7407 -59.0789 -63.4205 57.5601 177.2219 -177.6511 -56.6706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:15,18,13,11,9,7,5,4,6,8,10,12,14,17,16,3,2,1/CRV:15.3,17.1/rA:49OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s3s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265080 0.000000 2.760628 3.454961 0.000000 7.494874 7.769956 10.212765 0.000000 8.803330 9.108160 11.551685 1.534687 0.000000 6.285159 6.703023 9.040355 1.534706 2.536005 0.000000 10.029957 10.239002 12.745420 2.536041 1.534701 3.901050 0.000000 4.961404 5.364418 7.682932 2.535392 3.900580 1.534618 5.071433 0.000000 11.329691 11.569783 14.072096 3.901219 2.536285 5.072291 1.534702 6.398416 0.000000 3.791521 4.445612 6.548726 3.900191 5.071275 2.535270 6.397925 1.534735 7.607561 0.000000 12.565332 12.734354 15.279091 5.071993 3.901065 6.398716 2.535953 7.607385 1.534443 8.917257 0.000000 2.435773 3.173652 5.162363 5.066544 6.393753 3.896484 7.602583 2.531154 8.913176 1.532531 10.138535 0.000000 13.860617 14.058920 16.598259 6.400024 5.073582 7.609587 3.902144 8.918890 2.537297 10.144857 1.535255 11.440984 0.000000 1.462328 2.728113 4.124759 6.381563 7.591258 5.055258 8.901002 3.884587 10.127541 2.519997 11.427727 1.525272 12.664837 0.000000 15.099597 15.242349 17.812362 7.606668 6.396348 8.915963 5.070629 10.142059 3.897714 11.442048 2.534683 12.673209 1.527174 13.956025 0.000000 1.373955 1.205906 2.441093 8.073950 9.436933 6.962250 10.592718 5.571471 11.937717 4.555759 13.118059 3.127173 14.451800 2.432919 15.645975 0.000000 2.381732 2.460560 1.483167 9.361123 10.769777 8.315854 11.870070 6.872589 13.254901 5.931763 14.388404 4.441049 15.757194 3.760599 16.911466 1.533570 0.000000 2.962597 3.389904 2.546039 9.185313 10.655795 8.306625 11.633875 6.801462 13.075098 6.109156 14.113197 4.584977 15.532509 4.308650 16.609610 2.493662 1.530574 0.000000 7.605156 7.568501 10.258443 1.107247 2.175968 2.176349 2.767337 2.766438 4.195174 4.194168 5.191588 5.186377 6.583323 6.563681 7.687803 8.002007 9.286024 9.114975 0.000000 7.550748 8.002596 10.217523 1.107055 2.176080 2.176641 2.766334 2.767077 4.194576 4.195003 5.190435 5.185656 6.582398 6.567171 7.686369 8.180586 9.354244 9.005315 1.765872 0.000000 8.960027 9.105305 11.703548 2.176267 1.107155 2.767765 2.175975 4.195027 2.767283 5.191213 4.194960 6.578519 5.193059 7.671176 6.579021 9.536423 10.942557 10.974561 2.538736 3.093147 0.000000 8.913211 9.468747 11.667090 2.176495 1.107038 2.767032 2.176077 4.195073 2.767068 5.190934 4.194793 6.577366 5.192696 7.673222 6.578493 9.686265 11.000165 10.883618 3.093255 2.540521 1.765802 0.000000 6.438594 7.185843 9.187776 2.175937 2.766667 1.107051 4.194386 2.177039 5.191033 2.767454 6.581292 4.191347 7.688992 5.178111 9.046919 7.297072 8.612471 8.597045 3.093126 2.540051 3.090747 2.535448 0.000000 6.502772 6.699267 9.233655 2.175768 2.766486 1.107307 4.194630 2.176499 5.191240 2.766944 6.581756 4.192659 7.689446 5.174313 9.047685 7.096596 8.538561 8.711946 2.538905 3.093235 2.535887 3.089319 1.766163 0.000000 10.071367 10.416412 12.748809 2.767376 2.176454 4.195125 1.107041 5.190962 2.176003 6.581437 2.766611 7.682152 4.195504 9.034568 5.190458 10.673909 11.864330 11.492018 3.090911 2.535422 3.093193 2.540087 4.393917 4.735765 0.000000 10.112958 10.087404 12.782357 2.767414 2.176304 4.195564 1.107140 5.191093 2.175943 6.581670 2.766885 7.683289 4.195716 9.032870 5.191085 10.538336 11.811210 11.578554 2.536431 3.089358 2.539217 3.093153 4.735902 4.394619 1.765705 0.000000 5.044998 5.695388 7.688848 2.766187 4.194618 2.176432 5.190319 1.107085 6.581473 2.177260 7.686843 2.761190 9.050759 4.182225 10.202003 5.724263 6.862577 6.555609 3.088819 2.535564 4.736028 4.395302 2.541399 3.093656 5.070986 5.369282 0.000000 5.126838 5.068222 7.743885 2.766871 4.194492 2.176349 5.191035 1.107674 6.581699 2.176200 7.687648 2.763689 9.051237 4.177205 10.203030 5.466927 6.770323 6.706841 2.535272 3.090943 4.393614 4.736067 3.094097 2.538971 5.370784 5.071703 1.766278 0.000000 11.451858 11.567537 14.197007 4.195316 2.767473 5.192062 2.176086 6.582063 1.107100 7.688031 2.175905 9.046627 2.768619 10.187573 4.190858 12.016513 13.395653 13.336147 4.394346 4.735702 2.536248 3.090211 5.370764 5.072135 3.092934 2.539033 6.939086 6.710373 0.000000 11.414983 11.855456 14.166673 4.195242 2.767316 5.191454 2.176195 6.581845 1.107032 7.687589 2.175970 9.045517 2.768422 10.188842 4.190426 12.135484 13.442457 13.261113 4.736195 4.394522 3.090327 2.535923 5.071371 5.370064 2.539755 3.092980 6.710905 6.939176 1.765789 0.000000 4.043356 5.146489 6.753639 4.191773 5.187390 2.763102 6.578352 2.175654 7.684283 1.107383 9.046568 2.177291 10.201664 2.759727 11.541765 5.055019 6.343825 6.502006 4.733158 4.393141 5.366702 5.068053 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5.169080 5.491618 6.801165 7.046702 4.792314 4.429564 7.972548 7.753609 3.170374 2.585779 9.288991 9.469595 3.099860 2.522317 10.503570 10.341007 0.000000 2.711847 4.042130 5.166811 5.276281 6.690810 4.254328 7.821701 2.803492 9.207643 2.185783 10.386133 1.107584 11.753407 2.168381 12.951041 3.641792 4.650171 4.544935 5.438510 5.165594 7.038647 6.827342 4.461940 4.785267 7.747787 7.931848 2.582929 3.105680 9.463513 9.306895 2.551111 3.099750 10.331190 10.472452 1.785396 0.000000 14.214626 14.243559 16.892376 6.689666 5.282189 7.825499 4.251997 9.204667 2.809605 10.385433 2.178245 11.741154 1.109311 12.921396 2.182391 14.737639 16.081071 15.920197 6.813411 7.040323 5.163392 5.462588 7.951786 7.742920 4.785423 4.444399 9.463624 9.294525 2.580800 3.133651 10.487457 10.315474 3.093485 2.532396 11.816742 11.952575 0.000000 14.207406 14.524370 16.888977 6.687549 5.277929 7.819762 4.250727 9.203144 2.807445 10.378976 2.178172 11.742552 1.109378 12.914035 2.181996 14.880219 16.194073 16.010817 7.041131 6.813101 5.454027 5.159752 7.742235 7.935170 4.444376 4.786175 9.297813 9.464648 3.129466 2.578759 10.324667 10.455935 2.534288 3.093333 11.957599 11.827556 1.774544 0.000000 2.121945 2.446113 4.506872 6.702562 7.834844 5.291832 9.219485 4.264896 10.397765 2.821214 11.765369 2.189221 12.969105 1.104993 14.318945 2.574995 4.054134 4.912204 6.831800 7.053865 7.758000 7.948671 5.462154 5.178443 9.477464 9.316527 4.796927 4.458586 10.340587 10.481422 3.139530 2.605880 11.968835 11.845877 2.515321 3.096058 12.921340 13.031891 0.000000 2.059286 3.761408 4.459786 6.710655 7.856254 5.313011 9.229924 4.269948 10.418701 2.841440 11.776839 2.197868 12.988963 1.102791 14.330599 3.282249 4.442509 5.129298 7.061190 6.820588 7.992383 7.775069 5.192677 5.511043 9.308786 9.489412 4.443264 4.800099 10.522956 10.355974 2.610314 3.191748 11.838607 11.985112 3.097309 2.526867 13.070903 12.934632 1.811251 0.000000 15.472365 15.759278 18.069485 7.861437 6.721976 9.238852 5.317146 10.423826 4.282522 11.782102 2.842663 12.987631 2.197707 14.307408 1.106532 16.085738 17.288938 16.891193 7.989700 7.780001 7.072432 6.841004 9.324907 9.494989 5.197710 5.500427 10.362759 10.525557 4.813873 4.470327 11.849393 11.977423 2.614265 3.165671 13.086530 12.945449 3.108380 2.547932 14.522412 14.416892 0.000000 16.313051 16.461421 18.963743 8.673643 7.362447 9.943347 6.100527 11.249694 4.781813 12.522494 3.540682 13.821061 2.205196 15.070163 1.105689 16.884175 18.164924 17.879031 8.795040 8.789829 7.465804 7.464521 10.020410 10.017576 6.265519 6.269776 11.340447 11.345532 4.939961 4.938619 12.587033 12.574005 3.818622 3.820399 13.909856 13.902543 2.531549 2.530736 15.168632 15.185496 1.787510 0.000000 15.480604 15.500809 18.074266 7.864752 6.726771 9.245233 5.319598 10.426716 4.285207 11.789354 2.843912 12.987917 2.198212 14.315642 1.106587 15.954694 17.184068 16.806374 7.790035 7.982448 6.850801 7.074964 9.502126 9.335391 5.495346 5.205360 10.514232 10.373449 4.475669 4.814959 11.993872 11.855754 3.163513 2.617864 12.958719 13.062030 2.548680 3.108483 14.424213 14.541558 1.785521 1.787347 0.000000 3.294440 2.590079 2.105418 10.195017 11.576298 9.100318 12.722478 7.704703 14.091844 6.707425 15.269440 5.300668 16.629422 4.553863 17.820394 2.114659 1.104509 2.181071 9.996770 10.351095 11.594128 11.897910 9.505554 9.128315 12.849203 12.565611 7.902772 7.439404 14.105621 14.355846 7.245043 6.760133 15.376234 15.142834 4.903501 5.561335 16.638553 16.849546 4.574242 5.263446 17.951014 18.771642 17.753472 0.000000 2.892386 3.733965 2.846300 8.770869 10.272698 7.912440 11.249307 6.377990 12.720695 5.749546 13.767138 4.215303 15.214307 4.121841 16.298080 2.781699 2.204448 1.104869 8.639420 8.616311 10.574884 10.554616 8.270727 8.306335 11.130797 11.146538 6.154915 6.202643 12.965004 12.949417 6.220066 6.294138 13.671632 13.686206 3.978299 3.841668 15.416455 15.402393 4.814899 4.687350 16.257639 17.306750 16.272624 3.100375 0.000000 3.574574 3.168444 3.509320 8.962057 10.451864 8.163722 11.385900 6.659620 12.853634 6.117549 13.868510 4.653724 15.316126 4.657943 16.375236 2.752713 2.221098 1.106003 8.631209 8.966496 10.618881 10.892036 8.717204 8.383672 11.391854 11.127392 6.654197 6.211629 12.988200 13.213607 6.829723 6.426130 13.874958 13.660257 4.010509 4.613263 15.426364 15.615607 5.019402 5.508284 16.421242 17.386215 16.241850 2.519593 1.797505 0.000000 4.094876 4.276032 2.824580 10.365071 11.866301 9.508636 12.827524 7.980659 14.303188 7.307608 15.330758 5.767965 16.785096 5.475100 17.849521 3.470931 2.193969 1.105366 10.138689 10.270037 12.098714 12.207645 9.927580 9.803250 12.752804 12.645015 7.847570 7.689365 14.495294 14.587453 7.833898 7.702495 15.269634 15.181408 5.380240 5.555185 16.946296 17.024242 5.945782 6.090287 17.837523 18.865161 17.764269 2.528773 1.794458 1.791115 0.000000 2.363047 3.879382 1.024268 9.834438 11.192907 8.647397 12.405685 7.273581 13.752684 6.135025 14.981404 4.744463 16.319991 3.746413 17.552483 2.661296 2.102137 2.910451 9.938567 9.782005 11.399688 11.259766 8.731452 8.915675 12.364037 12.489013 7.199860 7.415496 13.921695 13.806331 6.245001 6.514556 14.947327 15.053948 4.965897 4.619608 16.460418 16.361331 4.284591 3.846599 17.561390 18.488063 17.655888 2.981828 2.793366 3.898305 3.292045 0.000000 3.711629 4.429852 1.023864 11.209380 12.606240 10.069744 13.779191 8.649076 15.159056 7.566828 16.353784 6.112500 17.721218 5.172234 18.923848 3.383106 2.108036 2.852615 11.198513 11.182578 12.773262 12.756003 10.254410 10.281527 13.757830 13.771029 8.609917 8.636452 15.297989 15.282999 7.803623 7.856374 16.336435 16.350416 6.099518 6.041343 17.837809 17.823417 5.528206 5.438869 18.947582 19.879133 18.962793 2.456923 3.223292 3.850203 2.701591 1.712235 0.000000 1.7661567 0.0578016 0.0572285 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= 219 219 219 220 220 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 71347 LenC2= 10052 LenP2D= 30962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.14D-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= 216 216 217 217 218 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -793.781093379118 -793.977358456573 -0.196265077456 -794.191809640357 -0.214451183784 -793.018158946749 1.173650693608 -794.186818672110 -1.168659725361 -794.321155907752 -0.134337235642 -794.321765947753 -0.000610040000 -794.322090486821 -0.000324539069 -794.322123693752 -0.000033206930 -794.321751090232 0.000372603520 -794.321751038259 0.000000051973 -794.321751308466 -0.000000270206 -794.321751381501 -0.000000073035 -794.321751407346 -0.000000025845 -794.321751408196 -0.000000000850 -794.321751408230 -0.000000000034 -794.321751408256 -0.000000000026 -794.321751408 17 7.907860276713e+02 -4.321416078629e+03 1.500005674040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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. -2.95439899e-01 -5.08810486e-01 1.04335933e+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 8 8 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 0.014709815 -0.003156183 0.018347760 -0.025318698 0.011205644 -0.065026216 -0.002435562 -0.001608685 -0.001340746 -0.000473658 0.006456725 0.001442633 0.000556097 -0.006545274 -0.001712274 0.000721503 -0.006162224 -0.001740655 -0.000605108 0.006498319 0.001517194 -0.000161283 0.005637515 0.000737438 0.000381577 -0.006296800 -0.001604500 0.000764738 -0.003226087 -0.001528721 -0.001790044 0.005808346 0.001393734 -0.000419806 0.000870840 -0.003774678 -0.001034468 -0.000673496 -0.000171117 0.000145367 -0.000037810 0.004974231 -0.005895194 0.001675145 0.000411162 0.031561284 -0.014192848 0.040894770 0.006988763 0.007175087 -0.014074456 -0.003470535 -0.009564125 0.003293469 0.000012780 0.000542402 -0.001877909 0.000040893 -0.000549252 0.002038241 -0.000013952 0.000497220 -0.001962848 0.000003284 -0.000468561 0.002074647 0.000007183 -0.000476154 0.002064244 0.000020705 0.000385105 -0.001869272 0.000068593 -0.000567671 0.002032396 0.000034991 0.000488068 -0.001974238 0.000116405 -0.000422794 0.002057078 0.000078154 0.000748214 -0.001431155 -0.000053169 0.000551107 -0.001980913 -0.000025214 -0.000442299 0.002065778 -0.000209033 -0.000345275 0.001807309 -0.000450486 0.000121019 -0.001265414 0.000043331 -0.000680086 0.002176499 -0.000001231 0.000442559 -0.002190064 -0.000311103 0.003250188 0.001754488 0.000151979 0.002131071 0.002840165 0.000853410 0.000381045 -0.001175287 0.000864647 -0.000237036 0.001231103 -0.002783473 0.000980076 -0.000669336 -0.006934640 0.002566448 -0.001895163 0.000869156 -0.004993981 0.004691932 -0.006660842 0.002609457 0.000681719 0.000821131 -0.002264632 -0.006443524 -0.008351715 0.002296641 0.011462929 -0.001415472 0.003084207 0.003710882 -0.003371049 -0.002913408 -0.004490877 0.006737415 -0.002080452 0.000336907 -0.007823305 0.005624657 0.006090028 0.013455837 -0.004121972 -0.001929370 0.065026216 0.008328621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.332424062586 -794.332452803741 -0.000028741155 -794.332452665303 0.000000138437 -794.332452890694 -0.000000225391 -794.332452901808 -0.000000011114 -794.332452908775 -0.000000006967 -794.332452909004 -0.000000000230 -794.332452908980 0.000000000024 -794.332452909 8 7.901040620025e+02 -4.288288067418e+03 1.483873612809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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 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 -18.802117 -18.756448 -13.972039 -10.022430 -9.951160 -9.944458 -9.896905 -9.895443 -9.890754 -9.889625 -9.886634 -9.884978 -9.884950 -9.883869 -9.883198 -9.882679 -9.882346 -9.876824 -1.002599 -0.925939 -0.807344 -0.735045 -0.723798 -0.707509 -0.686446 -0.673766 -0.654109 -0.624767 -0.595707 -0.573856 -0.551443 -0.525429 -0.515241 -0.507909 -0.505092 -0.495066 -0.462691 -0.433361 -0.430313 -0.422345 -0.410433 -0.407063 -0.395739 -0.387919 -0.381502 -0.376246 -0.372049 -0.370342 -0.365152 -0.352098 -0.350345 -0.342632 -0.338128 -0.328936 -0.325386 -0.316983 -0.312843 -0.305982 -0.303122 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85931 0.94832 0.89839 1.08181 1.19637 1.13984 0.30337 0.41450 0.30087 1.13253 0.85915 0.97619 0.85404 1.20396 1.06843 1.10521 0.38425 0.38091 0.27562 1.15928 0.83122 0.83014 0.76642 0.94781 1.19054 0.94723 0.18116 0.52420 0.20461 1.17431 0.81421 0.72345 0.61934 0.85932 0.87736 0.91452 0.05051 0.14229 0.21082 1.17431 0.81421 0.72352 0.61890 0.85920 0.87762 0.91419 0.05018 0.14279 0.20953 1.17431 0.81421 0.72345 0.61966 0.85865 0.87809 0.91489 0.04931 0.14303 0.20872 1.17431 0.81421 0.72357 0.61863 0.85940 0.87732 0.91410 0.04948 0.14331 0.20787 1.17431 0.81421 0.72364 0.62056 0.85744 0.87701 0.91700 0.04860 0.13944 0.21266 1.17431 0.81422 0.72387 0.61779 0.85957 0.87747 0.91390 0.04805 0.14221 0.20128 1.17430 0.81423 0.72250 0.62629 0.85308 0.88151 0.91880 0.04850 0.14239 0.19596 1.17432 0.81423 0.72488 0.61180 0.85875 0.87668 0.91361 0.03971 0.13987 0.19961 1.17428 0.81422 0.72601 0.61228 0.85270 0.88105 0.93390 0.03883 0.13364 0.21049 1.17431 0.81428 0.72449 0.60699 0.85323 0.87906 0.91623 0.05156 0.13836 0.19813 1.17445 0.81411 0.74785 0.63100 0.72131 0.86761 0.98428 0.03268 0.12589 0.21353 1.17427 0.81436 0.72498 0.68411 0.88748 0.89531 0.91562 0.17548 0.19169 0.23334 1.17469 0.81387 0.81248 0.23051 0.85983 0.75882 0.80164 0.06453 0.13257 0.06993 1.17436 0.81409 0.73282 0.60179 0.85043 0.85936 0.88358 0.12350 0.07091 0.10713 1.17429 0.81431 0.72846 0.68415 0.91953 0.85126 0.92620 0.21835 0.13082 0.23858 0.51380 0.29119 0.51391 0.29251 0.51385 0.29212 0.51386 0.29349 0.51385 0.29296 0.51375 0.29010 0.51382 0.29447 0.51375 0.29378 0.51380 0.29134 0.51361 0.28646 0.51367 0.29646 0.51365 0.29734 0.51362 0.29505 0.51309 0.28437 0.51357 0.29903 0.51352 0.29858 0.51189 0.25515 0.51248 0.28205 0.51418 0.29079 0.51418 0.29128 0.50985 0.25689 0.51594 0.26098 0.51097 0.27954 0.51142 0.27354 0.51093 0.27931 0.51363 0.24284 0.50848 0.26751 0.50860 0.26276 0.51022 0.27053 0.49533 0.21297 0.50245 0.22502 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C 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 -0.275158 -0.240302 -0.582609 -0.386130 -0.384453 -0.384324 -0.382200 -0.384864 -0.372655 -0.377579 -0.353455 -0.377396 -0.356640 -0.312692 -0.696617 0.281125 -0.217962 -0.685964 0.195011 0.193576 0.194028 0.192656 0.193183 0.196145 0.191708 0.192474 0.194854 0.199924 0.189869 0.189009 0.191327 0.202533 0.187398 0.187904 0.232959 0.205466 0.195030 0.194542 0.233258 0.223079 0.209485 0.215038 0.209761 0.243530 0.224012 0.228636 0.219246 0.291705 0.272532 0.00000 -3.02789157e-01 -5.61032843e-01 9.10577515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7696 -1.4260 2.3145 2.8253 -115.5566 -113.8164 -117.5380 -14.7812 11.6542 2.0309 0.0804 1.8206 -1.9010 -14.7812 11.6542 2.0309 191.5672 18.0834 44.1999 43.0569 -109.4045 69.8740 9.0936 1.8975 7.7661 10.4982 -22849.7066 -687.5247 -441.4031 -1037.2893 551.2993 67.8383 -39.9815 309.9415 -29.5690 -4041.4276 -4004.9418 -170.4021 29.7268 64.9992 8.5150 0 -794.3324529 5.962E-9 2.173E-5 0.0597661,1.353568,-1.4133341,-10.9894961,8.6645867,1.509892 C01 [X(C15H31N1O2)] -0.3027892 -0.5610328 0.9105775 @ 0.000040295 -0.000009849 -0.000039412 -0.000021688 0.000010919 -0.000050114 0.000069867 0.000019452 0.000063238 -0.000014986 -0.000007317 0.000001254 0.000016066 0.000004931 -0.000001904 0.000013876 0.000007596 0.000000049 -0.000017071 -0.000006852 0.000004741 -0.000011685 -0.000006123 -0.000003532 0.000016163 0.000004522 -0.000001157 -0.000016279 0.000024913 -0.000002021 -0.000017909 -0.000006834 0.000006185 0.000040477 -0.000018587 -0.000003169 0.000018992 0.000007717 0.000000762 -0.000058730 0.000020214 -0.000024773 -0.000019934 -0.000011704 0.000006831 0.000047097 -0.000027331 0.000096213 -0.000136242 -0.000044356 -0.000070989 0.000040754 0.000023217 -0.000000342 0.000001009 -0.000000774 0.000005700 0.000002286 0.000007935 0.000000900 -0.000002040 -0.000005520 -0.000001012 -0.000000878 0.000002580 -0.000005788 -0.000001058 0.000001795 -0.000008380 -0.000001860 -0.000004653 -0.000003083 0.000001632 0.000007480 0.000002384 0.000001704 -0.000001536 0.000007765 0.000002640 0.000006137 -0.000000785 0.000000835 0.000002675 0.000003412 -0.000001626 -0.000005972 0.000001482 -0.000001443 0.000002597 -0.000003803 0.000001118 -0.000003049 -0.000007809 0.000002185 -0.000005450 -0.000006276 0.000000862 0.000006818 0.000004455 0.000001209 -0.000001515 0.000010379 -0.000007659 -0.000001243 0.000005357 -0.000001486 0.000013568 -0.000002356 -0.000001382 -0.000006147 0.000003312 -0.000002935 0.000001927 -0.000000903 0.000008005 -0.000011885 -0.000007330 0.000005316 0.000000248 -0.000003785 0.000003949 0.000006951 0.000005000 0.000004405 -0.000002744 0.000005159 -0.000000624 0.000001043 0.000014121 0.000016604 -0.000000011 0.000011334 0.000000191 0.000001575 -0.000000785 -0.000003732 -0.000009222 0.000014075 -0.000010303 0.000004354 0.000005921 0.000000699 0.000007283 -0.000021003 -0.000006686 0.000000229 -0.000009513 226.16599999999988 AuxInfo=1/0/N:15,18,13,11,9,7,5,4,6,8,10,12,14,17,16,3,2,1/CRV:15.3,17.1/rA:49OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s3s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000181533 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:15,18,13,11,9,7,5,4,6,8,10,12,14,17,16,3,2,1/CRV:15.3,17.1/rA:49OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s3s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22777.inp" -scrdir="/scratch/" chk=000181533-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 000181533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000071 0.075367 0.024534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.284214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.9779436931 242 556 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:15,18,13,11,9,7,5,4,6,8,10,12,14,17,16,3,2,1/CRV:15.3,17.1/rA:49OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s3s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334257 0.000000 2.717811 3.567211 0.000000 7.651128 7.973990 10.290122 0.000000 8.980594 9.259883 11.662442 1.545358 0.000000 6.414426 6.808489 9.111156 1.545256 2.581714 0.000000 10.233942 10.473678 12.867883 2.582843 1.545276 3.965328 0.000000 5.069807 5.550203 7.717357 2.581415 3.964412 1.545140 5.164255 0.000000 11.554585 11.768702 14.225713 3.965967 2.582430 5.164143 1.545523 6.510751 0.000000 3.871758 4.507444 6.586459 3.963167 5.161288 2.579574 6.509063 1.545509 7.743714 0.000000 12.817276 13.006766 15.447965 5.166204 3.966096 6.511894 2.583363 7.747616 1.545322 9.076158 0.000000 2.496127 3.362922 5.159371 5.155868 6.503360 3.958831 7.738687 2.574485 9.069904 1.546707 10.322042 0.000000 14.132274 14.305307 16.795584 6.512944 5.165319 7.747026 3.966836 9.078239 2.582893 10.326594 1.545984 11.644162 0.000000 1.494777 2.773455 4.162351 6.475997 7.709139 5.127431 9.042175 3.932763 10.291559 2.547864 11.616085 1.533892 12.874429 0.000000 15.394060 15.550399 18.022215 7.743007 6.507217 9.073241 5.160166 10.324421 3.961468 11.644293 2.576807 12.898845 1.544054 14.187201 0.000000 1.397634 1.251021 2.460278 8.257792 9.605169 7.081002 10.817529 5.719313 12.154840 4.623625 13.386899 3.248737 14.717111 2.461646 15.954386 0.000000 2.409955 2.478700 1.473105 9.526563 10.932460 8.430725 12.079292 6.996927 13.465799 6.000206 14.643437 4.527011 16.016043 3.802949 17.206615 1.530505 0.000000 3.130677 3.319628 2.563777 9.335109 10.822196 8.439692 11.821523 6.921088 13.280975 6.221802 14.343115 4.687767 15.780716 4.440368 16.876231 2.509266 1.562692 0.000000 7.734670 7.787147 10.301934 1.110254 2.179683 2.180145 2.813766 2.806446 4.254271 4.251835 5.287338 5.266508 6.693994 6.658235 7.825563 8.170336 9.402981 9.125233 0.000000 7.731651 8.299456 10.304468 1.110261 2.180188 2.180394 2.809129 2.814269 4.253274 4.251896 5.281746 5.280554 6.691033 6.657333 7.818903 8.433873 9.601720 9.285152 1.776063 0.000000 9.112903 9.168773 11.804892 2.179911 1.110229 2.812247 2.179972 4.250732 2.809476 5.280990 4.253855 6.679281 5.282301 7.789943 6.687549 9.640755 11.031961 11.029960 2.532720 3.095538 0.000000 9.106340 9.603924 11.803514 2.180094 1.110394 2.807710 2.179844 4.253085 2.812035 5.276174 4.252809 6.686734 5.283049 7.784294 6.685362 9.861470 11.198840 11.160990 3.095367 2.537879 1.775910 0.000000 6.588403 7.271053 9.289365 2.179828 2.813724 1.110366 4.253308 2.180617 5.284853 2.804360 6.690891 4.252407 7.827712 5.240458 9.202409 7.424844 8.771977 8.866673 3.095542 2.532427 3.142683 2.582500 0.000000 6.600863 6.689177 9.295968 2.179764 2.806315 1.110100 4.251641 2.179626 5.278137 2.811446 6.689307 4.244342 7.822608 5.249179 9.201544 7.133465 8.564101 8.710480 2.538218 3.095578 2.579556 3.123370 1.776242 0.000000 10.294306 10.724662 12.879643 2.813090 2.180191 4.252928 1.110295 5.285148 2.180202 6.688352 2.810056 7.822581 4.253623 9.172436 5.275108 10.953307 12.139705 11.783925 3.141011 2.582293 3.095640 2.534317 4.442099 4.785902 0.000000 10.297721 10.334407 12.878251 2.810666 2.180322 4.254585 1.110333 5.280872 2.179953 6.690381 2.813754 7.813811 4.255714 9.175281 5.280172 10.752467 11.983059 11.656481 2.584690 3.129036 2.536948 3.095715 4.788924 4.449524 1.775877 0.000000 5.187065 6.001349 7.732440 2.806927 4.253154 2.180589 5.280036 1.110021 6.690709 2.180677 7.824871 2.810297 9.207983 4.223383 10.381585 5.964659 7.092189 6.844258 3.121702 2.582769 4.785996 4.451940 2.540289 3.095585 5.165049 5.452740 0.000000 5.194975 5.273790 7.733802 2.815297 4.253087 2.179890 5.287289 1.109798 6.691722 2.179245 7.832092 2.791037 9.210589 4.223637 10.389375 5.590779 6.828339 6.639726 2.583476 3.147957 4.438747 4.788001 3.095799 2.530390 5.473858 5.168147 1.776510 0.000000 11.657886 11.696493 14.342615 4.253676 2.812648 5.284145 2.180185 6.689082 1.110316 7.824726 2.180083 9.196990 2.810932 10.352818 4.251029 12.182577 13.546058 13.449655 4.444030 4.787539 2.582602 3.138780 5.469319 5.162148 3.095704 2.533885 7.041567 6.810336 0.000000 11.651317 12.039283 14.340572 4.252775 2.808729 5.278821 2.180020 6.689322 1.110438 7.818974 2.179901 9.201047 2.811290 10.346269 4.249524 12.356875 13.681871 13.558090 4.787649 4.448026 3.128418 2.580999 5.163493 5.450127 2.537173 3.095470 6.818763 7.042730 1.775897 0.000000 4.149342 5.183146 6.824838 4.251725 5.286010 2.814948 6.689961 2.179188 7.828925 1.110309 9.207338 2.186738 10.391112 2.769866 11.747309 5.133185 6.465681 6.779629 4.786732 4.437002 5.474035 5.164967 2.582480 3.149797 6.807538 7.043625 2.527546 3.094104 7.958669 7.745944 0.000000 4.181024 4.340530 6.849197 4.245821 5.268525 2.798452 6.681352 2.178420 7.811983 1.109593 9.197919 2.183001 10.375450 2.787770 11.737994 4.716405 6.199557 6.599883 4.446774 4.781397 5.152168 5.437743 3.111598 2.572629 7.033421 6.813767 3.094402 2.538290 7.734735 7.924416 1.778283 0.000000 12.865991 13.210654 15.458339 5.286128 4.254421 6.691303 2.813748 7.829453 2.181072 9.205887 1.110341 10.385670 2.179803 11.718016 2.801636 13.497651 14.694238 14.313413 5.470396 5.165747 4.788618 4.444400 6.812144 7.041333 2.583454 3.139798 7.748498 7.960551 3.096364 2.536054 9.292910 9.457037 0.000000 12.871978 12.899070 15.460224 5.286852 4.257211 6.695655 2.813816 7.829268 2.181330 9.210901 1.110407 10.382106 2.179592 11.723914 2.803745 13.338279 14.567812 14.210570 5.172197 5.460676 4.451624 4.790221 7.047023 6.821134 3.133448 2.587509 7.945193 7.755638 2.537043 3.096485 9.471148 9.298885 1.775873 0.000000 2.743343 2.864297 5.186189 5.293175 6.692269 4.254767 7.835837 2.824377 9.210175 2.182761 10.399152 1.106423 11.757394 2.163909 12.963891 3.011087 4.265769 4.284061 5.169080 5.491618 6.801165 7.046702 4.792314 4.429564 7.972548 7.753608 3.170374 2.585778 9.288991 9.469594 3.099860 2.522317 10.503569 10.341007 0.000000 2.711847 4.042130 5.166811 5.276280 6.690811 4.254329 7.821701 2.803493 9.207642 2.185783 10.386132 1.107584 11.753406 2.168382 12.951041 3.641792 4.650171 4.544935 5.438510 5.165594 7.038646 6.827342 4.461940 4.785267 7.747787 7.931847 2.582929 3.105680 9.463513 9.306894 2.551111 3.099750 10.331189 10.472452 1.785396 0.000000 14.214626 14.243559 16.892376 6.689666 5.282189 7.825498 4.251997 9.204667 2.809605 10.385432 2.178245 11.741153 1.109310 12.921396 2.182391 14.737639 16.081070 15.920197 6.813410 7.040323 5.163392 5.462587 7.951786 7.742920 4.785423 4.444399 9.463623 9.294524 2.580800 3.133650 10.487457 10.315473 3.093485 2.532395 11.816742 11.952575 0.000000 14.207406 14.524370 16.888976 6.687549 5.277928 7.819761 4.250726 9.203143 2.807445 10.378975 2.178173 11.742551 1.109378 12.914035 2.181996 14.880218 16.194072 16.010816 7.041130 6.813101 5.454026 5.159751 7.742235 7.935169 4.444375 4.786174 9.297812 9.464648 3.129465 2.578758 10.324666 10.455934 2.534289 3.093333 11.957598 11.827556 1.774543 0.000000 2.121945 2.446112 4.506871 6.702563 7.834845 5.291833 9.219485 4.264896 10.397764 2.821214 11.765369 2.189221 12.969105 1.104993 14.318945 2.574995 4.054133 4.912204 6.831800 7.053865 7.758000 7.948672 5.462155 5.178444 9.477464 9.316527 4.796928 4.458586 10.340587 10.481422 3.139530 2.605881 11.968834 11.845878 2.515321 3.096058 12.921340 13.031891 0.000000 2.059287 3.761409 4.459786 6.710656 7.856255 5.313012 9.229924 4.269948 10.418701 2.841440 11.776839 2.197869 12.988963 1.102792 14.330599 3.282249 4.442509 5.129298 7.061191 6.820588 7.992383 7.775070 5.192677 5.511043 9.308786 9.489412 4.443264 4.800099 10.522956 10.355974 2.610314 3.191748 11.838606 11.985113 3.097310 2.526867 13.070903 12.934632 1.811252 0.000000 15.472365 15.759278 18.069485 7.861437 6.721976 9.238852 5.317146 10.423825 4.282523 11.782102 2.842663 12.987631 2.197707 14.307408 1.106531 16.085737 17.288937 16.891192 7.989700 7.780001 7.072432 6.841004 9.324907 9.494988 5.197710 5.500427 10.362759 10.525557 4.813873 4.470326 11.849393 11.977423 2.614265 3.165670 13.086529 12.945449 3.108379 2.547932 14.522412 14.416892 0.000000 16.313051 16.461421 18.963743 8.673642 7.362447 9.943346 6.100527 11.249693 4.781814 12.522494 3.540682 13.821060 2.205196 15.070163 1.105688 16.884174 18.164923 17.879030 8.795039 8.789828 7.465804 7.464520 10.020410 10.017576 6.265519 6.269776 11.340446 11.345532 4.939961 4.938619 12.587033 12.574005 3.818622 3.820398 13.909855 13.902543 2.531549 2.530736 15.168632 15.185496 1.787510 0.000000 15.480604 15.500809 18.074266 7.864752 6.726770 9.245233 5.319598 10.426716 4.285208 11.789354 2.843912 12.987916 2.198212 14.315642 1.106586 15.954694 17.184068 16.806374 7.790034 7.982448 6.850801 7.074964 9.502126 9.335391 5.495346 5.205360 10.514232 10.373449 4.475669 4.814958 11.993872 11.855753 3.163513 2.617863 12.958719 13.062030 2.548679 3.108483 14.424213 14.541558 1.785520 1.787346 0.000000 3.294439 2.590079 2.105418 10.195017 11.576298 9.100318 12.722478 7.704703 14.091844 6.707425 15.269439 5.300668 16.629421 4.553862 17.820394 2.114659 1.104508 2.181071 9.996770 10.351095 11.594128 11.897910 9.505553 9.128315 12.849203 12.565611 7.902772 7.439404 14.105621 14.355846 7.245043 6.760133 15.376233 15.142835 4.903501 5.561335 16.638553 16.849545 4.574241 5.263446 17.951014 18.771641 17.753471 0.000000 2.892386 3.733965 2.846300 8.770869 10.272698 7.912440 11.249306 6.377990 12.720694 5.749545 13.767137 4.215303 15.214307 4.121841 16.298080 2.781699 2.204449 1.104869 8.639420 8.616311 10.574884 10.554616 8.270727 8.306335 11.130797 11.146538 6.154915 6.202643 12.965004 12.949417 6.220067 6.294138 13.671631 13.686206 3.978299 3.841668 15.416455 15.402393 4.814899 4.687350 16.257639 17.306749 16.272624 3.100376 0.000000 3.574574 3.168443 3.509320 8.962057 10.451865 8.163723 11.385900 6.659621 12.853633 6.117549 13.868510 4.653725 15.316125 4.657942 16.375237 2.752713 2.221097 1.106002 8.631209 8.966497 10.618881 10.892036 8.717204 8.383672 11.391854 11.127393 6.654198 6.211629 12.988200 13.213608 6.829723 6.426130 13.874958 13.660258 4.010510 4.613263 15.426364 15.615607 5.019401 5.508284 16.421242 17.386215 16.241850 2.519593 1.797505 0.000000 4.094876 4.276032 2.824580 10.365071 11.866302 9.508637 12.827524 7.980660 14.303188 7.307609 15.330758 5.767966 16.785096 5.475100 17.849522 3.470931 2.193969 1.105366 10.138690 10.270038 12.098714 12.207646 9.927581 9.803251 12.752805 12.645015 7.847571 7.689365 14.495295 14.587453 7.833899 7.702495 15.269634 15.181409 5.380240 5.555186 16.946296 17.024242 5.945782 6.090288 17.837523 18.865161 17.764270 2.528773 1.794459 1.791115 0.000000 2.363047 3.879382 1.024268 9.834438 11.192907 8.647398 12.405685 7.273581 13.752683 6.135025 14.981404 4.744464 16.319991 3.746413 17.552483 2.661296 2.102137 2.910451 9.938567 9.782005 11.399688 11.259766 8.731452 8.915675 12.364037 12.489013 7.199861 7.415496 13.921696 13.806331 6.245002 6.514557 14.947327 15.053948 4.965898 4.619608 16.460418 16.361331 4.284591 3.846599 17.561390 18.488063 17.655888 2.981828 2.793365 3.898304 3.292045 0.000000 3.711629 4.429853 1.023865 11.209381 12.606240 10.069745 13.779192 8.649077 15.159057 7.566828 16.353784 6.112501 17.721218 5.172235 18.923848 3.383107 2.108037 2.852615 11.198514 11.182579 12.773262 12.756004 10.254411 10.281528 13.757830 13.771029 8.609918 8.636453 15.297990 15.282999 7.803624 7.856375 16.336435 16.350417 6.099519 6.041344 17.837810 17.823417 5.528206 5.438869 18.947582 19.879133 18.962794 2.456924 3.223292 3.850202 2.701591 1.712235 0.000000 C15H31NO2 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 0 226.16599999999988 AuxInfo=1/0/N:15,18,13,11,9,7,5,4,6,8,10,12,14,17,16,3,2,1/CRV:15.3,17.1/rA:49OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s3s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7661564 0.0578016 0.0572285 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= 14535 NPrTT= 71347 LenC2= 10052 LenP2D= 30962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.14D-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= 218 218 218 218 218 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -793.807722277991 -793.991730516963 -0.184008238972 -794.137008668280 -0.145278151316 -792.870635343561 1.266373324718 -794.198716458716 -1.328081115155 -794.325916285921 -0.127199827205 -794.331387347937 -0.005471062016 -794.332315414499 -0.000928066562 -794.332393367968 -0.000077953469 -794.332377396367 0.000015971601 -794.332375514625 0.000001881742 -794.332377868017 -0.000002353393 -794.332377914036 -0.000000046019 -794.332377936805 -0.000000022769 -794.332377940217 -0.000000003412 -794.332377940290 -0.000000000073 -794.332377940301 -0.000000000011 -794.332377940 17 7.901044297360e+02 -4.288288560490e+03 1.483873809120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654894. IVT= 197656 IEndB= 197656 NGot= 939524096 MDV= 507043535 LenX= 507043535 LenY= 506984530 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439471556. 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.61D+02 3.77D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.62D+01 1.30D+00. 147 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.28D-02 1.63D-02. 144 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.00D-05 4.08D-04. 56 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.29D-10 2.29D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.78D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 644 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.014 4.424 154.701 -1.605 2.237 148.817 270.020 8.961 250.535 -4.211 11.940 282.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2771.800S 2017-09-19T11:03:07.000+02:00 -18.80213 -18.75645 -13.97203 -10.02244 -9.95116 -9.94446 -9.89690 -9.89544 -9.89075 -9.88962 -9.88663 -9.88497 -9.88494 -9.88386 -9.88319 -9.88267 -9.88234 -9.87682 -1.00260 -0.92594 -0.80734 -0.73504 -0.72379 -0.70751 -0.68644 -0.67376 -0.65411 -0.62476 -0.59571 -0.57386 -0.55144 -0.52543 -0.51524 -0.50791 -0.50509 -0.49507 -0.46269 -0.43336 -0.43031 -0.42234 -0.41043 -0.40706 -0.39574 -0.38792 -0.38150 -0.37624 -0.37204 -0.37034 -0.36515 -0.35209 -0.35034 -0.34263 -0.33812 -0.32893 -0.32538 -0.31698 -0.31284 -0.30598 -0.30312 -0.29373 -0.28991 -0.28650 -0.28368 -0.27990 -0.27599 -0.27399 -0.27082 -0.26869 -0.25678 -0.24530 -0.22506 -0.17579 -0.04147 0.04148 0.08019 0.08352 0.08611 0.09028 0.09206 0.09487 0.10535 0.11132 0.11606 0.11823 0.12340 0.13036 0.13669 0.14298 0.14334 0.14781 0.14929 0.15448 0.15493 0.16157 0.16468 0.16714 0.16952 0.17276 0.18121 0.18339 0.18474 0.18632 0.18865 0.18946 0.19133 0.19695 0.19971 0.20087 0.20180 0.20926 0.21917 0.22199 0.22626 0.23227 0.23522 0.23958 0.24405 0.24707 0.24873 0.25920 0.26213 0.27251 0.27991 0.28142 0.28917 0.29353 0.30395 0.30622 0.30886 0.31084 0.31791 0.32259 0.32904 0.33511 0.34974 0.35087 0.35720 0.36226 0.37346 0.38085 0.38738 0.38854 0.39958 0.40900 0.41692 0.42381 0.43392 0.43746 0.44881 0.45873 0.46359 0.47689 0.48798 0.48907 0.49200 0.50416 0.51121 0.51511 0.52067 0.53291 0.54417 0.55595 0.56266 0.57628 0.59697 0.60303 0.62540 0.64979 0.69592 0.73070 0.78977 0.79091 0.80668 0.83147 0.84543 0.84767 0.86532 0.88744 0.90286 0.92151 0.93882 0.94601 0.96171 0.96560 0.96757 0.96865 0.99130 0.99323 0.99721 1.00635 1.00872 1.02459 1.02735 1.03097 1.05915 1.06929 1.08594 1.09073 1.09399 1.10030 1.11186 1.11611 1.12812 1.14102 1.14585 1.16059 1.17036 1.17547 1.17945 1.18133 1.18391 1.19284 1.21211 1.23845 1.26808 1.31191 1.34729 1.35630 1.40715 1.42321 1.48747 1.56395 1.69677 1.75746 22.40167 22.47605 22.51795 22.55385 22.57950 22.59232 22.60372 22.62697 22.63587 22.64836 22.66422 22.67564 22.68634 22.69334 22.69554 31.47048 41.51897 41.54954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C 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 -0.275139 -0.240262 -0.582598 -0.386060 -0.384401 -0.384284 -0.382143 -0.384777 -0.372584 -0.377576 -0.353440 -0.377366 -0.356553 -0.312675 -0.696602 0.280980 -0.217922 -0.685862 0.194968 0.193556 0.194013 0.192619 0.193149 0.196132 0.191689 0.192435 0.194831 0.199879 0.189849 0.188970 0.191305 0.202529 0.187384 0.187874 0.232934 0.205460 0.195012 0.194512 0.233276 0.223066 0.209475 0.215029 0.209742 0.243535 0.223997 0.228611 0.219213 0.291701 0.272518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.275139 -0.240262 -0.018378 0.002464 0.002231 0.004997 0.001981 0.009933 0.006234 0.016259 0.021818 0.061028 0.032971 0.143667 -0.062356 0.280980 0.025613 -0.014040 0.00000 -3.17256284e-01 2.97666230e-01 -1.02291218e+00 2.34013671e+02 4.42443185e+00 1.54701471e+02 -1.60468388e+00 2.23737199e+00 1.48817178e+02 -20.2582 -5.2030 -0.0016 0.0011 0.0015 6.0212 13.6332 16.8648 23.3066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3626 15.5580 22.7975 27.8571 39.5371 48.9917 54.7002 61.8294 83.6827 89.3950 95.3227 122.6976 127.7743 137.9216 147.5374 150.4139 153.6820 202.5059 218.6449 222.8264 242.3236 258.0644 270.8404 288.4153 327.0095 347.9224 358.1525 415.3011 441.1453 488.3192 498.5832 513.8783 595.1961 636.4238 710.3600 719.9433 722.2939 728.5333 740.8511 749.5465 766.8131 795.8310 836.7425 875.4364 885.9215 887.1483 931.2287 941.6473 980.0166 988.4541 990.2329 999.8065 1016.8078 1028.7476 1033.3316 1045.5667 1051.4060 1061.6874 1069.9233 1076.7470 1080.3631 1081.3834 1090.8862 1123.8209 1166.8195 1183.3620 1192.5516 1202.3322 1207.0880 1230.9709 1233.1908 1236.8232 1256.6468 1260.4083 1276.2485 1277.6111 1282.9770 1285.5140 1290.3516 1291.4589 1295.9275 1297.3065 1298.7676 1311.3942 1333.2312 1348.0687 1352.3379 1354.6635 1356.6200 1364.8246 1369.3192 1374.7652 1385.2331 1452.9698 1459.3122 1459.4579 1462.6065 1463.3559 1464.1666 1466.1029 1469.2083 1473.5945 1474.2546 1475.0161 1478.7170 1483.4869 1487.2549 1488.8953 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