Gaussian 09 GINC-KIMIK2029 CBGUSER 000222118 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:23,22,21,12,10,11,8,9,20,15,18,7,17,13,16,14,19,5,6,1,2,3,4/E:(5,6)(7,8)(22,23)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9;s10s11;s7;s1s13;s13;s14;s6s15;s16s17;s2s5s16;s5;s20;s21;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s18;s1;s5;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3490.inp" -scrdir="/scratch/" chk=000222118.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222118 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 14 37 19 6 6 19 20 38 17 8 9 13 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 14 15 16 17 35 18 19 18 36 21 39 40 22 41 42 23 43 44 45 46 47 1.3303 1.0746 1.2485 1.2239 1.22 1.3785 1.4871 1.0159 1.4655 1.543 1.543 1.5138 1.1238 1.5347 1.1057 1.106 1.5347 1.106 1.1058 1.5352 1.1061 1.1072 1.5352 1.1072 1.1061 1.1058 1.107 1.4349 1.3785 1.4259 1.4207 1.0986 1.3995 1.4789 1.3946 1.0974 1.5334 1.1193 1.1137 1.5343 1.1096 1.1087 1.5264 1.1071 1.1084 1.0963 1.0966 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 19 19 20 3 3 4 8 8 8 9 9 13 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 7 7 14 1 1 13 13 13 17 14 14 18 6 6 15 16 16 17 2 2 5 5 5 5 21 21 39 20 20 20 22 22 41 21 21 21 23 23 43 22 22 22 45 45 46 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 37 20 38 38 4 17 17 9 13 24 13 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 15 15 13 16 16 17 35 35 18 19 19 15 18 18 17 36 36 5 16 16 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 112.958 121.1225 121.9212 116.461 124.5174 117.3724 118.1102 110.8461 110.7194 107.8755 110.7114 107.8755 108.7001 110.5371 109.8403 110.4219 110.0834 109.6757 106.1928 110.5388 110.4229 109.8393 109.6788 110.0832 106.1879 111.336 109.7677 109.8536 109.9395 109.7923 106.0127 111.3373 109.8536 109.7663 109.7939 109.9398 106.0108 111.293 109.9282 109.7418 109.9278 109.7409 106.0746 119.4925 122.0954 118.412 116.0773 122.6399 121.2827 120.4694 121.0057 118.5249 118.5949 117.8904 123.5147 119.3031 119.566 121.131 120.1099 121.001 118.8891 119.6122 120.3891 119.9795 111.4908 109.0267 108.2319 110.112 111.1679 106.6606 112.9279 108.6624 110.2494 109.5708 110.1061 105.0098 111.5026 110.2958 109.9243 109.4664 109.6241 105.8702 111.7893 111.1655 111.7939 107.2535 107.3389 107.2445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 20 20 38 38 19 19 19 38 38 38 3 3 4 4 9 9 9 13 13 13 24 24 24 8 8 8 13 13 13 24 24 24 8 8 9 9 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 15 15 7 7 14 14 1 1 13 13 13 13 35 35 14 14 19 19 14 14 18 18 6 6 15 15 5 5 5 39 39 39 40 40 40 20 20 20 41 41 41 42 42 42 21 21 21 43 43 43 44 44 44 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 19 19 19 19 20 20 20 20 20 20 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 16 2 16 2 16 21 39 40 21 39 40 15 18 15 18 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 14 15 14 15 14 15 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 1 16 1 16 17 35 17 35 18 19 18 19 6 18 6 18 17 36 17 36 2 5 2 5 16 36 16 36 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 179.8638 -0.1028 4.3417 -177.2458 175.9802 -5.6073 118.332 -3.4496 -119.1008 -53.7434 -175.5249 68.8239 -179.8233 0.1777 0.1502 -179.8489 -56.8203 -178.4886 64.7231 179.9063 58.2379 -58.5503 61.0792 -60.5892 -177.3774 56.8181 -64.731 178.4868 -179.9038 58.5471 -58.2351 -61.0814 177.3696 60.5873 -118.3653 61.6411 118.2834 -61.7101 -0.0386 179.9679 56.0416 178.0082 -65.7977 177.5664 -60.467 55.7271 -65.9416 56.025 172.2191 -56.0369 65.8053 -178.0038 65.9507 -172.207 -56.0161 -177.5616 -55.7194 60.4716 -55.4116 -177.4447 66.2581 -177.2786 60.6883 -55.6089 66.4633 -55.5698 -171.867 55.4092 177.4425 -66.2611 -66.4677 55.5657 171.8621 177.2754 -60.6913 55.6051 0.1118 -179.9212 -179.8944 0.0726 -179.9918 -0.0097 0.0146 179.9967 179.8777 -0.1114 -0.0871 179.9238 179.9128 -0.0881 -0.0697 179.9293 0.0138 -179.9718 -179.9979 0.0166 0.7592 -177.6409 -179.2293 2.3707 -179.928 0.0579 0.073 -179.9412 75.5336 -162.68 -48.1 -163.3154 -41.5289 73.051 -45.3324 76.454 -168.966 178.4334 -59.7237 56.6469 57.1601 179.0031 -64.6263 -57.854 63.989 -179.6404 -60.337 179.8411 60.0276 177.3416 57.5197 -62.2938 61.623 -58.1989 -178.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14062 LenP2D= 43270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.51D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00262 0.00329 0.00390 0.00462 0.00484 0.00544 0.00578 0.00825 0.01058 0.01216 0.01554 0.01646 0.01699 0.01822 0.01875 0.01933 0.01965 0.01973 0.02113 0.02130 0.02184 0.02888 0.03373 0.03586 0.03666 0.03746 0.03889 0.04126 0.04137 0.04651 0.04756 0.04777 0.04809 0.04817 0.04892 0.05233 0.05302 0.05485 0.05506 0.05551 0.05576 0.05997 0.06547 0.08002 0.08040 0.08047 0.08098 0.08107 0.08273 0.08298 0.08563 0.08744 0.09479 0.09834 0.11980 0.12035 0.12050 0.12173 0.12346 0.12761 0.14333 0.15547 0.15881 0.15996 0.15999 0.16010 0.16034 0.16128 0.17214 0.18385 0.21153 0.21205 0.21845 0.21936 0.22137 0.22693 0.23434 0.23769 0.24305 0.24974 0.25001 0.25013 0.25150 0.27144 0.27183 0.27414 0.27867 0.28591 0.28633 0.28846 0.29049 0.29122 0.29828 0.30554 0.31091 0.31276 0.31978 0.32221 0.32625 0.32698 0.32771 0.32895 0.32896 0.32914 0.32932 0.32999 0.33015 0.33026 0.33029 0.33050 0.33056 0.33127 0.33637 0.33873 0.34017 0.34071 0.34087 0.34574 0.34966 0.36418 0.37898 0.38847 0.41353 0.42292 0.44718 0.45165 0.45682 0.48302 0.50509 0.60959 0.70280 0.86138 0.94552 1.04108 RFO step: Lambda=-1.01380034D-07. 1 2 3 0.00211309 0.00000227 0.00000000 0.00000097 0.00000002 0.00000002 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 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 2.58363 1.99738 2.45937 2.45185 2.44483 2.58251 2.79264 1.92778 2.77863 2.94173 2.94538 2.87622 2.09072 2.92268 2.09209 2.09713 2.92200 2.09755 2.09182 2.92409 2.09229 2.09690 2.92414 2.09680 2.09240 2.09222 2.09749 2.71356 2.65053 2.73358 2.67747 2.06694 2.66462 2.82148 2.65375 2.06824 2.92098 2.08290 2.09430 2.92339 2.09502 2.09274 2.91768 2.09762 2.09679 2.09018 2.08774 2.08978 1.85824 2.14726 2.08194 2.05347 2.15685 2.06296 2.06337 1.92304 1.95848 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2.08291 2.09427 2.92334 2.09504 2.09272 2.91764 2.09759 2.09682 2.09019 2.08774 2.08977 1.85845 2.14713 2.08199 2.05356 2.15687 2.06295 2.06336 1.92306 1.95858 1.88230 1.94218 1.87816 1.87615 1.94029 1.91380 1.91267 1.92571 1.90468 1.86514 1.94198 1.90709 1.91340 1.90813 1.92566 1.86592 1.94541 1.91640 1.90467 1.92526 1.90550 1.86469 1.94525 1.90496 1.91641 1.90553 1.92533 1.86445 1.93910 1.92328 1.90576 1.92336 1.90642 1.86426 2.09790 2.12322 2.06199 2.06319 2.10750 2.11250 2.10497 2.11307 2.06515 2.07713 2.05660 2.14946 2.08586 2.07181 2.12552 2.08426 2.15513 2.04379 2.10156 2.08898 2.09264 1.96910 1.85745 1.89556 1.93281 1.91792 1.88831 1.99487 1.87662 1.90571 1.90129 1.91832 1.86202 1.96197 1.92111 1.90710 1.89770 1.91163 1.86161 1.93551 1.94447 1.93735 1.88258 1.87941 1.88194 3.14035 -0.00149 0.02269 -3.12012 3.12913 -0.01368 2.01326 -0.10981 -2.13920 -1.09371 3.06640 1.03701 -3.14006 0.00223 0.00153 -3.13937 -0.97944 -3.11358 1.12750 3.12911 0.99497 -1.04714 1.06597 -1.06816 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0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438685e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 14 37 19 6 6 19 20 38 17 8 9 13 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 14 15 16 17 35 18 19 18 36 21 39 40 22 41 42 23 43 44 45 46 47 1.3672 1.057 1.3014 1.2975 1.2937 1.3666 1.4778 1.0201 1.4704 1.5567 1.5586 1.522 1.1064 1.5466 1.1071 1.1098 1.5463 1.11 1.1069 1.5474 1.1072 1.1096 1.5474 1.1096 1.1073 1.1072 1.1099 1.436 1.4026 1.4465 1.4169 1.0938 1.4101 1.4931 1.4043 1.0945 1.5457 1.1022 1.1083 1.547 1.1086 1.1074 1.544 1.11 1.1096 1.1061 1.1048 1.1059 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 19 19 20 3 3 4 8 8 8 9 9 13 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 7 7 14 1 1 13 13 13 17 14 14 18 6 6 15 16 16 17 2 2 5 5 5 5 21 21 39 20 20 20 22 22 41 21 21 21 23 23 43 22 22 22 45 45 46 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 37 20 38 38 4 17 17 9 13 24 13 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 15 15 13 16 16 17 35 35 18 19 19 15 18 18 17 36 36 5 16 16 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 106.4692 123.0289 119.2864 117.6551 123.5786 118.1987 118.2227 110.1823 112.2128 107.8484 111.2858 107.6117 107.4935 111.1713 109.6511 109.5864 110.3355 109.1313 106.8644 111.2666 109.269 109.6292 109.3278 110.3329 106.9097 111.463 109.8025 109.1297 110.3087 109.177 106.8394 111.4555 109.1466 109.8025 109.1784 110.3124 106.825 111.1028 110.1963 109.1913 110.1999 109.2297 106.8145 120.194 121.6538 118.1475 118.2224 120.751 121.0266 120.6093 121.0683 118.3224 119.0165 117.8314 123.1522 119.5122 118.7076 121.7802 119.4195 123.4743 117.1059 120.4086 119.6871 119.9043 112.8107 106.4266 108.612 110.7531 109.8871 108.1867 114.2964 107.5268 109.1887 108.9369 109.9075 106.6859 112.4099 110.0738 109.269 108.7292 109.5293 106.6631 110.897 111.4093 111.0014 107.8649 107.6831 107.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 37 37 20 20 38 38 19 19 19 38 38 38 3 3 4 4 9 9 9 13 13 13 24 24 24 8 8 8 13 13 13 24 24 24 8 8 9 9 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 15 15 7 7 14 14 1 1 13 13 13 13 35 35 14 14 19 19 14 14 18 18 6 6 15 15 5 5 5 39 39 39 40 40 40 20 20 20 41 41 41 42 42 42 21 21 21 43 43 43 44 44 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 14 19 19 19 19 20 20 20 20 20 20 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 16 2 16 2 16 21 39 40 21 39 40 15 18 15 18 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 14 15 14 15 14 15 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 1 16 1 16 17 35 17 35 18 19 18 19 6 18 6 18 17 36 17 36 2 5 2 5 16 36 16 36 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 45 46 47 45 46 47 45 46 179.9307 -0.0815 1.2937 -178.7631 179.2653 -0.7915 115.5356 -6.1165 -122.389 -62.4671 175.8808 59.6083 -179.9072 0.1316 0.0902 -179.871 -56.1196 -178.3969 64.6008 179.2783 57.001 -60.0013 61.0751 -61.2022 -178.2045 56.0422 -64.7748 178.3647 -178.8249 60.358 -56.5024 -61.2993 177.8837 61.0232 -122.5732 58.2264 113.4372 -65.7633 -4.1601 176.6394 56.1372 178.6812 -64.5245 178.0172 -59.4388 57.3555 -64.8508 57.6932 174.4874 -55.8885 64.7813 -178.432 64.894 -174.4362 -57.6495 -177.8034 -57.1336 59.6531 -55.222 -177.6562 65.3175 -177.4748 60.091 -56.9353 65.4119 -57.0222 -174.0486 55.0857 177.5177 -65.4312 -65.5655 56.8665 173.9176 177.3358 -60.2322 56.8189 0.5486 -179.4392 179.7767 -0.211 179.2526 -0.7375 0.0363 -179.9538 -179.7259 0.2679 0.2615 -179.7446 -179.8701 0.0899 0.1203 -179.9197 -0.1334 179.7004 179.8731 -0.2931 -0.1607 179.8957 179.8329 -0.1108 179.9212 0.077 -0.0391 -179.8833 63.5938 -175.3439 -59.9571 -177.2339 -56.1716 59.2151 -57.761 63.3013 178.6881 176.3075 -62.3279 54.49 56.0284 177.393 -65.7891 -60.5292 60.8354 177.6533 -59.8005 -179.9601 59.859 178.0695 57.9099 -62.271 61.8688 -58.2907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:23,22,21,12,10,11,8,9,20,15,18,7,17,13,16,14,19,5,6,1,2,3,4/E:(5,6)(7,8)(22,23)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9;s10s11;s7;s1s13;s13;s14;s6s15;s16s17;s2s5s16;s5;s20;s21;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s18;s1;s5;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.511431 0.000000 6.251755 6.308328 0.000000 6.227029 7.095843 2.163064 0.000000 4.218919 2.271517 5.024461 6.427020 0.000000 5.576158 6.101602 1.223946 1.220033 5.251385 0.000000 2.767670 5.140419 6.095445 5.113777 6.287253 5.021999 0.000000 3.854265 6.143072 6.520363 5.288308 7.208507 5.399264 1.543031 0.000000 3.854638 6.146476 6.522882 5.289468 7.188578 5.400752 1.543026 2.540950 0.000000 4.832968 7.265868 7.991701 6.606984 8.565031 6.837790 2.529368 1.534686 2.965828 0.000000 4.833304 7.268776 7.993729 6.607875 8.548326 6.838938 2.529382 2.965833 1.534676 2.534841 0.000000 5.520394 8.003804 8.335822 6.760897 9.247204 7.134555 2.960626 2.535065 2.535074 1.535205 1.535202 0.000000 2.346665 4.218421 4.729283 4.118405 4.965170 3.759085 1.513847 2.515061 2.514935 3.871540 3.871465 4.364100 0.000000 1.330334 2.783581 4.935657 4.936740 3.749255 4.247450 2.547419 3.606539 3.605794 4.881356 4.880829 5.506865 1.434869 0.000000 3.599215 5.018355 3.581554 2.740561 5.177475 2.490845 2.531756 3.105177 3.105589 4.534738 4.535006 4.887875 1.378544 2.416932 0.000000 2.418505 2.369392 4.118201 4.726650 2.474849 3.758781 3.868115 4.806402 4.804879 6.188378 6.187214 6.814594 2.493347 1.425887 2.831208 0.000000 4.110937 4.790449 2.301151 2.306776 4.334296 1.465545 3.835902 4.421746 4.422058 5.901872 5.902093 6.308549 2.430023 2.781928 1.420705 2.421113 0.000000 3.664975 3.653370 2.719366 3.561632 2.940990 2.471822 4.354157 5.120028 5.119091 6.602461 6.601738 7.136340 2.840766 2.429361 2.451973 1.399467 1.394647 0.000000 2.841379 1.248488 5.110577 6.073435 1.378495 5.007808 5.032794 6.000331 5.998010 7.292727 7.290847 7.987890 3.822767 2.488624 4.308299 1.478920 3.801635 2.535998 0.000000 5.169142 2.771846 6.383524 7.893009 1.487119 6.704558 7.526535 8.455142 8.455377 9.745370 9.745600 10.477592 6.301086 4.984600 6.628614 3.853514 5.819934 4.426415 2.496181 0.000000 6.191733 3.885946 6.764435 8.421959 2.496757 7.225595 8.452806 9.182088 9.516277 10.516458 10.808801 11.387638 7.193565 5.944328 7.409394 4.768322 6.498947 5.142938 3.556949 1.533433 0.000000 7.252593 5.086159 6.461607 8.364882 3.177311 7.160385 9.264224 9.970531 10.241554 11.388955 11.626411 12.198858 7.884923 6.774577 7.846104 5.444899 6.727241 5.440527 4.468520 2.557061 1.534286 0.000000 8.404974 6.295121 7.334014 9.257381 4.540138 8.095231 10.356804 10.905972 11.429679 12.328790 12.793306 13.244647 8.993959 7.933809 8.907312 6.642900 7.776329 6.572373 5.732252 3.906890 2.529995 1.526424 0.000000 2.232907 4.742226 6.884598 6.119667 6.252847 5.894495 1.123790 2.169879 2.169875 2.758604 2.758644 3.314574 2.155348 2.587137 3.431862 4.012284 4.584710 4.814044 4.909841 7.341667 8.314280 9.280655 10.386144 0.000000 3.698799 5.792875 6.557815 5.570771 6.878835 5.536577 2.182154 1.105749 3.499730 2.177931 3.967665 3.493750 2.749164 3.522251 3.395903 4.623435 4.508025 5.020555 5.692834 8.053039 8.640568 9.479809 10.312416 2.501113 0.000000 4.589915 6.716221 5.996491 4.521097 7.473034 4.831095 2.189792 1.106014 2.831621 2.172909 3.391144 2.827474 2.760744 4.047286 2.822611 5.051259 4.112403 5.058991 6.379738 8.809478 9.477185 10.115596 11.016499 3.098983 1.768630 0.000000 4.590197 6.719425 5.999297 4.522478 7.452714 4.832778 2.189802 2.831702 1.106015 3.391275 2.172940 2.827608 2.760578 4.046525 2.823035 5.049655 4.112683 5.057911 6.377359 8.809625 9.817931 10.396563 11.561656 3.098988 3.838205 2.674211 0.000000 3.699445 5.799021 6.562117 5.572689 6.843123 5.539085 2.182157 3.499747 1.105776 3.967661 2.177940 3.493776 2.748981 3.520945 3.396575 4.620732 4.508571 5.018936 5.688646 8.053449 9.237431 9.960984 11.239265 2.501095 4.339108 3.838169 1.768594 0.000000 5.719330 8.070217 8.454171 6.977929 9.293787 7.305155 3.490102 2.174160 3.965978 1.106110 3.492707 2.176817 4.681320 5.709600 5.178371 6.942164 6.495991 7.263283 8.060488 10.477844 11.135715 11.980903 12.825087 3.773395 2.516638 2.481985 4.211879 5.012123 0.000000 4.596496 7.030013 8.627372 7.427670 8.573672 7.521051 2.819773 2.176095 3.399413 1.107223 2.833786 2.175764 4.203834 4.943815 5.120784 6.315151 6.439477 6.943794 7.245221 9.637296 10.429396 11.424941 12.368192 2.584729 2.488169 3.087214 4.087756 4.223543 1.767794 0.000000 4.596939 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2.986026 1.546258 2.552035 0.000000 5.626705 8.076436 8.487354 6.828691 9.319925 7.211746 3.001174 2.556887 2.556500 1.547361 1.547389 0.000000 2.405823 4.252839 4.824946 4.184220 4.981913 3.786437 1.522029 2.555643 2.543281 3.920365 3.913249 4.420748 0.000000 1.367196 2.816895 5.018924 5.013709 3.767186 4.272210 2.564547 3.683425 3.602738 4.956149 4.897980 5.562367 1.435952 0.000000 3.672977 5.069784 3.658429 2.781716 5.190585 2.494406 2.554309 3.129457 3.175774 4.580383 4.612093 4.960690 1.402602 2.435055 0.000000 2.446257 2.418204 4.169310 4.803056 2.476160 3.767980 3.900444 4.895781 4.821306 6.279784 6.223029 6.887596 2.509136 1.446549 2.843227 0.000000 4.168912 4.848065 2.376638 2.373822 4.347870 1.470387 3.855876 4.458940 4.474419 5.953754 5.965264 6.376931 2.449196 2.801829 1.416858 2.430149 0.000000 3.715517 3.715118 2.759431 3.636518 2.945503 2.473414 4.392544 5.198131 5.163365 6.688164 6.661636 7.219127 2.870661 2.461614 2.464821 1.410058 1.404302 0.000000 2.846397 1.301440 5.153173 6.163918 1.366604 5.026865 5.079772 6.115979 6.013105 7.408627 7.325437 8.072240 3.850056 2.517624 4.334711 1.493064 3.823875 2.553456 0.000000 5.179214 2.833360 6.365460 7.960486 1.477799 6.696174 7.579367 8.576716 8.473695 9.873013 9.785144 10.568784 6.328717 5.018150 6.643410 3.862956 5.824897 4.421760 2.500615 0.000000 6.171694 3.909761 6.823555 8.550021 2.518786 7.283650 8.493561 9.294654 9.543165 10.627178 10.846278 11.476712 7.223742 5.972423 7.448256 4.795613 6.551016 5.187437 3.565623 1.545715 0.000000 7.101670 5.048426 6.282451 8.248245 3.118685 6.983855 9.106113 9.822613 10.117467 11.251361 11.510340 12.079699 7.715109 6.630862 7.659440 5.298596 6.554682 5.277688 4.362684 2.598111 1.546993 0.000000 8.296691 6.286875 7.301544 9.267936 4.554430 8.054209 10.260891 10.828317 11.372946 12.250287 12.734651 13.190484 8.901708 7.859468 8.819267 6.586478 7.722545 6.529395 5.695439 3.964504 2.568689 1.543968 0.000000 2.301808 4.774872 6.958341 6.147432 6.276326 5.897293 1.106364 2.168660 2.167225 2.782763 2.784260 3.346495 2.133770 2.584818 3.430137 4.029569 4.582464 4.833414 4.947508 7.394802 8.329459 9.115028 10.260468 0.000000 3.891081 5.971440 6.645736 5.548369 6.997838 5.537189 2.192731 1.107089 3.515869 2.192653 3.992337 3.518104 2.782858 3.625327 3.392873 4.736566 4.529493 5.103490 5.846175 8.215362 8.780903 9.323502 10.219802 2.506494 0.000000 4.739977 6.852242 6.117603 4.520657 7.573614 4.865777 2.193878 1.109755 2.829241 2.179128 3.393005 2.832454 2.806430 4.127342 2.848359 5.146511 4.157289 5.145436 6.501128 8.933988 9.618140 9.981693 10.974618 3.089703 1.780464 0.000000 4.629575 6.726556 6.142099 4.622884 7.472409 4.913043 2.191625 2.826527 1.109976 3.392781 2.181527 2.835428 2.788742 4.047207 2.894370 5.066959 4.167917 5.102488 6.395085 8.825696 9.861430 10.276439 11.525663 3.086145 3.833907 2.648051 0.000000 3.673533 5.740105 6.691890 5.692500 6.826336 5.614121 2.194044 3.515147 1.106944 3.989677 2.192196 3.517583 2.762531 3.483068 3.465111 4.603425 4.555078 5.042279 5.660112 8.029902 9.223458 9.845863 11.182703 2.503009 4.357864 3.837053 1.781046 0.000000 5.878448 8.213567 8.581871 6.988656 9.404281 7.349246 3.519350 2.185896 3.989062 1.107193 3.514439 2.193046 4.732950 5.796338 5.219382 7.046656 6.548500 7.356806 8.195517 10.626890 11.271526 11.836721 12.744944 3.794309 2.526416 2.498020 4.218694 5.037361 0.000000 4.714931 7.126042 8.737242 7.450292 8.650203 7.551369 2.830226 2.179013 3.395779 1.109629 2.831828 2.180282 4.227666 4.996649 5.147244 6.387007 6.471978 7.009817 7.343445 9.753957 10.511163 11.272110 12.257765 2.597581 2.503899 3.091495 4.074217 4.223246 1.780159 0.000000 4.612990 7.014312 8.760267 7.516940 8.570408 7.587373 2.835351 3.400334 2.178880 2.833134 1.109576 2.180284 4.223281 4.939149 5.178842 6.331416 6.485233 6.985858 7.258529 9.663768 10.744539 11.544057 12.764597 2.602060 4.229687 4.076891 3.093302 2.502282 3.843401 2.661301 0.000000 5.740435 8.050171 8.614745 7.099472 9.278816 7.404335 3.521917 3.989629 2.185625 3.514468 1.107250 2.193160 4.721599 5.710284 5.265086 6.958920 6.564521 7.313986 8.065827 10.486228 11.621642 12.253501 13.530504 3.795989 5.038957 4.217065 2.500589 2.527386 4.359441 3.843067 1.779996 0.000000 6.458246 8.932841 9.592523 7.901212 10.303702 8.314664 4.002177 3.516775 3.516373 2.191578 2.191650 1.107155 5.469625 6.537203 6.064369 7.901086 7.480633 8.296174 9.025528 11.509323 12.422926 13.083540 14.182539 4.162589 4.359472 3.841822 3.845525 4.358923 2.536914 2.501087 2.500172 2.537988 0.000000 6.226234 8.602516 8.166360 6.307419 9.611614 6.870753 3.420650 2.837537 2.838722 2.180700 2.181221 1.109942 4.633062 5.930523 4.856113 7.140056 6.242924 7.256921 8.439617 10.936370 11.822328 12.295355 13.400597 4.042516 3.845204 2.661621 2.666550 3.846971 2.502655 3.092921 3.093172 2.502622 1.780092 0.000000 4.577603 6.146107 3.967625 2.422595 6.254501 2.678903 2.788999 2.992095 3.105673 4.318348 4.397081 4.540940 2.178774 3.441861 1.093779 3.935939 2.162019 3.436361 5.428029 7.716186 8.488960 8.623067 9.739665 3.838356 3.450604 2.359089 2.500678 3.617702 4.836836 5.084554 5.156225 4.954523 5.640691 4.213314 0.000000 4.646237 4.137366 2.362178 3.914823 2.703290 2.628258 5.484708 6.246773 6.210048 7.753355 7.724128 8.283563 3.962779 3.480888 3.429995 2.211001 2.137874 1.094464 2.850238 4.091553 4.724410 4.544931 5.797362 5.918083 6.106914 6.130288 6.084994 6.042116 8.385238 8.088337 8.061527 8.337369 9.367562 8.274025 4.296332 0.000000 1.056969 1.500576 6.572075 6.901295 3.538539 6.036414 3.896470 5.016297 4.884342 6.000943 5.893369 6.677141 3.270535 1.950839 4.385893 2.417404 4.591578 3.820460 2.216353 4.305798 5.324289 6.382478 7.582450 3.342580 4.798509 5.723058 5.598906 4.558976 6.875474 5.685192 5.569279 6.714283 7.488929 7.281927 5.379267 4.576433 0.000000 4.787285 3.228167 4.216273 5.905980 1.020135 4.621025 6.529333 7.434105 7.362560 8.871194 8.812234 9.498532 5.083500 4.070886 5.010327 2.641206 3.945922 2.578055 2.066936 2.150354 2.856855 2.917680 4.363423 6.651893 7.160706 7.559063 7.479866 7.032670 9.569631 8.984139 8.925970 9.474794 10.528526 9.675135 6.012177 1.992887 4.275531 0.000000 4.799699 2.324683 7.119957 8.511015 2.078469 7.290233 7.429991 8.477818 8.331455 9.664805 9.538516 10.365983 6.332804 4.933122 6.870496 4.027445 6.252109 4.884831 2.538641 1.102224 2.193521 3.545821 4.757304 7.090013 8.114425 8.962698 8.813830 7.850426 10.456313 9.428654 9.296156 10.255637 11.244575 10.837528 7.962950 4.775416 3.815664 2.993496 0.000000 5.890274 3.601517 6.574944 8.294250 2.111289 7.019964 8.218728 9.310022 8.962764 10.611170 10.309470 11.191635 6.939258 5.675264 7.166498 4.474917 6.265899 4.880985 3.216037 1.108256 2.186987 2.838318 4.251790 8.077831 9.040904 9.619399 9.265303 8.420057 11.408661 10.528115 10.213330 10.924923 12.143095 11.523480 8.216878 4.422481 5.040037 2.504471 1.790435 0.000000 6.920216 4.538594 7.893683 9.641863 3.443654 8.370818 9.390746 10.227504 10.427059 11.509565 11.688518 12.361835 8.177124 6.869457 8.480587 5.760147 7.618261 6.240316 4.426171 2.156489 1.108638 2.176105 2.773300 9.142934 9.702481 10.608954 10.802811 10.057275 12.171708 11.323012 11.515111 12.458801 13.276878 12.760153 9.535527 5.789101 5.993410 3.865247 2.473929 2.511142 0.000000 5.808221 3.722892 6.905501 8.456517 2.772439 7.239796 8.100724 8.769188 9.279558 10.069684 10.518045 11.032988 6.906791 5.677106 7.207369 4.638846 6.427526 5.131546 3.493835 2.177357 1.107429 2.187756 2.823606 7.895569 8.154307 9.136258 9.639160 9.065772 10.650574 9.915278 10.391829 11.365912 11.952905 11.410472 8.234549 4.819684 4.998676 3.190818 2.518733 3.096521 1.777782 0.000000 6.676073 4.904724 5.241097 7.208987 2.831291 5.961946 8.416266 9.062003 9.424049 10.533732 10.847173 11.351727 6.981992 6.028959 6.789307 4.663442 5.627519 4.431711 4.000366 2.877751 2.191823 1.110011 2.171764 8.534876 8.581418 9.133427 9.499559 9.221934 11.082658 10.641654 10.967556 11.586300 12.381945 11.495695 7.705175 3.639494 6.089785 2.347469 3.885728 3.223815 3.099159 2.535044 0.000000 7.608652 5.495249 6.442083 8.521337 3.428108 7.244803 9.609945 10.434571 10.493342 11.871937 11.924448 12.593412 8.185647 7.106821 8.074350 5.721923 6.902938 5.622117 4.777285 2.804603 2.181111 1.109573 2.181824 9.646847 10.026609 10.561816 10.615869 10.129912 12.511101 11.919421 11.976477 12.594847 13.610975 12.782724 9.029899 4.794499 6.875761 3.139812 3.806674 2.591260 2.542067 3.099338 1.780338 0.000000 8.889689 6.719409 8.309171 10.286477 5.139449 9.052260 11.033029 11.659211 12.137860 13.044756 13.474892 13.985302 9.707307 8.579076 9.718392 7.334123 8.654589 7.403215 6.288787 4.258912 2.831690 2.196705 1.106078 10.952024 11.045311 11.870089 12.351622 11.891555 13.570263 12.984815 13.437518 14.269108 14.955149 14.250381 10.674457 6.699205 8.089789 5.090530 4.915985 4.435416 2.580886 3.191642 3.100123 2.544746 0.000000 9.038170 7.133913 7.228420 9.286281 5.219854 8.111880 10.815028 11.334045 11.888124 12.798628 13.291969 13.713358 9.406362 8.468985 9.167477 7.144923 7.979509 6.880157 6.404967 4.790769 3.532940 2.202197 1.104783 10.911473 10.747210 11.380517 11.946197 11.723272 13.257364 12.887644 13.400690 14.060869 14.733966 13.843001 10.023101 6.038296 8.390449 4.834331 5.683025 4.951161 3.793534 3.835411 2.514168 2.528769 1.787091 0.000000 8.092104 6.232807 7.411572 9.221239 4.752282 8.054920 9.997376 10.436050 11.213280 11.826606 12.518028 12.865183 8.703992 7.697061 8.669324 6.530227 7.666438 6.535433 5.709068 4.298753 2.833661 2.197867 1.105865 9.972657 9.739689 10.607279 11.394198 11.115176 12.252946 11.808958 12.532522 13.373819 13.832302 13.095541 9.569359 5.919818 7.419615 4.635848 4.967267 4.825692 3.127044 2.638208 2.536909 3.107996 1.785897 1.786478 0.000000 0.3916922 0.1152759 0.0955624 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= 260 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14041 LenP2D= 43128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1070.57753602351 -1070.03808735384 0.539448669670 -1068.58737897855 1.450708375286 -1070.96123555215 -2.373856573600 -1071.13084876699 -0.169613214835 -1071.14463575369 -0.013786986701 -1071.17777244631 -0.033136692623 -1071.18587558289 -0.008103136576 -1071.18883308136 -0.002957498471 -1071.18894080498 -0.000107723622 -1071.18894901286 -0.000008207876 -1071.18941007691 -0.000461064056 -1071.18940990095 0.000000175958 -1071.18941098250 -0.000001081551 -1071.18941098870 -0.000000006193 -1071.18941129064 -0.000000301941 -1071.18941132486 -0.000000034222 -1071.18941132668 -0.000000001816 -1071.18941132685 -0.000000000172 -1071.18941132690 -0.000000000056 -1071.18941133 20 1.067015259743e+03 -6.350829383486e+03 2.286619909126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08391109e+00 1.26205526e+00 -3.65504519e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009283715 0.052596656 0.001625156 0.011077473 0.062661297 -0.001454051 -0.089523908 -0.036962718 0.008216881 0.083762519 -0.051819923 -0.008874305 -0.002704918 0.010649743 -0.001434671 0.002252551 0.071961954 0.000776986 -0.005334720 0.006677015 0.000598243 -0.000241708 0.002099919 -0.005190958 0.000685366 0.002018251 0.005455084 0.003692751 -0.000383715 -0.007384494 0.005007038 -0.000465976 0.006258728 0.006956433 0.002018399 -0.000708054 -0.001797002 0.016394753 0.000495257 0.002395479 -0.018447217 -0.000643355 -0.001357840 -0.020659049 -0.000108478 -0.000603404 -0.001177617 -0.000535750 0.008449744 0.012320598 -0.000536255 -0.010611580 -0.007702241 0.000811255 -0.015910147 -0.049447916 0.004444783 0.006630977 0.008615843 0.004484286 -0.003160762 0.004277772 -0.000793827 -0.001061767 -0.000411236 0.001298051 -0.004099185 -0.005781439 -0.001681454 0.000311783 -0.011193664 -0.000174989 -0.001237613 0.000481266 -0.000416906 0.000773853 -0.002141378 0.001131175 0.000570637 -0.002071572 -0.001387286 -0.001070047 0.000487382 0.000645680 0.000529584 -0.000396444 -0.001150651 -0.001021323 0.001289253 0.001430434 -0.001185275 0.001355979 -0.001084095 0.000748150 -0.000417281 0.001024594 0.001193297 0.000685848 -0.000083198 -0.001061280 -0.002007158 0.000067686 -0.003024887 0.001073030 0.000197713 0.003671747 -0.002203824 -0.000310076 0.011903229 -0.026063073 -0.001702859 0.002180912 -0.003491330 0.000816785 0.002777212 -0.012455064 0.000386547 -0.000731554 -0.000002644 -0.003767072 -0.001157015 -0.001241181 0.002021468 0.001775220 -0.000424139 0.001531725 0.001330053 -0.002006460 -0.000551077 0.000352083 0.001268000 0.000424648 -0.003345070 0.005542865 0.000533492 -0.003354985 -0.004939740 0.000399730 0.003851614 -0.000161823 -0.005102527 0.089523908 0.016308869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.21380900724 -1071.21382730571 -0.000018298469 -1071.21382637256 0.000000933152 -1071.21382745538 -0.000001082822 -1071.21382746140 -0.000000006015 -1071.21382748452 -0.000000023121 -1071.21382748765 -0.000000003131 -1071.21382748777 -0.000000000120 -1071.21382748778 -0.000000000012 -1071.21382748781 -0.000000000034 -1071.21382749 10 1.066039107054e+03 -6.317560912241e+03 2.270532011078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794243 -18.793294 -18.789967 -18.773622 -14.205641 -14.058883 -10.039669 -9.999166 -9.972491 -9.953233 -9.952048 -9.949993 -9.936039 -9.935444 -9.913390 -9.912122 -9.906643 -9.895478 -9.893205 -9.893121 -9.889712 -9.889493 -9.888414 -1.101927 -0.996682 -0.965432 -0.946195 -0.876886 -0.820404 -0.763063 -0.747844 -0.733149 -0.723034 -0.678923 -0.667137 -0.662669 -0.639657 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45 46 47 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.395496 -0.351000 -0.202421 -0.187616 -0.397593 0.015340 -0.195963 -0.451635 -0.452005 -0.407594 -0.407289 -0.392109 0.523905 -0.119601 -0.613551 0.253085 0.353826 -0.565552 0.228557 -0.378962 -0.354975 -0.344255 -0.694223 0.269505 0.218424 0.204121 0.204265 0.218768 0.203201 0.201275 0.201261 0.203302 0.202013 0.194571 0.291730 0.249302 0.415401 0.317227 0.262791 0.215393 0.204361 0.217162 0.182269 0.204149 0.215130 0.224357 0.217147 0.00000 -14.05888 -10.03967 -9.99917 -9.97249 -9.95323 -9.95205 -9.94999 -9.93604 -9.93544 -9.91339 -9.91212 -9.90664 -9.89548 -9.89320 -9.89312 -9.88971 -9.88949 -9.88841 -1.10193 -0.99668 -0.96543 -0.94619 -0.87689 -0.82040 -0.76306 -0.74784 -0.73315 -0.72303 -0.67892 -0.66714 -0.66267 -0.63966 -0.61925 -0.59500 -0.57558 -0.56156 -0.54517 -0.53631 -0.52267 -0.51162 -0.49562 -0.48804 -0.47166 -0.46695 -0.46352 -0.44703 -0.43133 -0.42868 -0.42268 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13230 0.85941 0.94750 0.90125 1.21835 1.00894 1.22659 0.37558 0.22660 0.48793 1.13244 0.85931 0.95637 0.89596 1.27176 1.02709 1.10030 0.46343 0.23094 0.43906 1.13275 0.85885 0.98901 0.92766 0.93969 1.29747 1.05240 0.22962 0.42036 0.37996 1.13276 0.85883 0.99070 0.92752 1.01667 1.22476 1.04589 0.26517 0.37582 0.37427 1.15913 0.83115 0.82337 0.72128 0.96566 0.98995 1.16003 0.10523 0.16518 0.46110 1.15965 0.83047 0.89190 0.65425 0.94157 1.00498 0.96359 0.06324 0.17476 0.31267 1.17427 0.81402 0.71700 0.64192 0.84564 0.93049 0.86216 -0.00611 0.21227 0.01531 1.17431 0.81420 0.72277 0.64230 0.87626 0.89913 0.87641 0.10842 0.17748 0.15033 1.17432 0.81420 0.72340 0.64020 0.86505 0.90346 0.88156 0.08762 0.18693 0.16392 1.17430 0.81424 0.72261 0.62904 0.86103 0.90287 0.88974 0.07709 0.18713 0.14250 1.17430 0.81424 0.72275 0.62900 0.86814 0.90042 0.88528 0.09516 0.18360 0.12723 1.17431 0.81429 0.72332 0.62410 0.89054 0.90843 0.85311 0.14742 0.19286 0.05798 1.17437 0.81381 0.75201 0.44304 0.91051 0.91142 0.76942 -0.20122 -0.32028 0.23030 1.17447 0.81368 0.77059 0.43444 0.95003 0.80084 0.76622 0.17586 0.05465 0.19194 1.17435 0.81387 0.75218 0.58376 0.93216 0.94673 0.74364 0.23092 0.20314 0.20985 1.17422 0.81391 0.73927 0.47528 0.88640 0.91029 0.84681 -0.11282 -0.23686 0.26293 1.17431 0.81389 0.75792 0.38024 0.95374 0.77438 0.86927 -0.26192 -0.07705 0.21717 1.17433 0.81389 0.74649 0.62412 0.94302 0.92761 0.75629 0.18103 0.16249 0.22028 1.17451 0.81391 0.78621 0.23573 0.88845 0.85928 0.74457 0.04989 0.05954 0.16124 1.17431 0.81424 0.73135 0.65158 0.80731 0.90927 0.91951 0.06594 0.17105 0.14548 1.17431 0.81425 0.72649 0.60929 0.89251 0.87962 0.88398 0.11599 0.10719 0.13413 1.17431 0.81432 0.72491 0.60398 0.88656 0.86992 0.89478 0.12992 0.11643 0.13645 1.17426 0.81437 0.72471 0.68913 0.89156 0.92213 0.88833 0.17598 0.22835 0.17349 0.51237 0.21738 0.51472 0.26914 0.51491 0.28873 0.51448 0.28655 0.51487 0.26756 0.51473 0.28284 0.51327 0.28881 0.51320 0.28846 0.51467 0.28258 0.51513 0.28316 0.51321 0.29622 0.50691 0.19828 0.50937 0.23603 0.42973 0.17387 0.49607 0.17648 0.50732 0.22389 0.51268 0.26775 0.51121 0.28753 0.51149 0.27195 0.51526 0.29640 0.51345 0.28728 0.51021 0.27859 0.51068 0.26662 0.51028 0.27436 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.384449 -0.376647 -0.227764 -0.212378 -0.382068 0.002918 -0.206966 -0.441609 -0.440651 -0.400541 -0.400132 -0.386347 0.516609 -0.132707 -0.590590 0.240565 0.398040 -0.549543 0.226654 -0.390044 -0.337760 -0.351586 -0.682305 0.270243 0.216132 0.196356 0.198964 0.217566 0.202428 0.197917 0.198342 0.202756 0.201714 0.190570 0.294808 0.254607 0.396395 0.327447 0.268785 0.219567 0.201263 0.216561 0.188345 0.199272 0.211200 0.222701 0.215362 0.00000 -1.17555496e+00 1.17753411e+00 -5.96877599e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9880 2.9930 -0.0152 4.2292 -107.6023 -169.7232 -137.0405 -0.2883 -2.5652 0.9775 30.5197 -31.6012 1.0815 -0.2883 -2.5652 0.9775 -100.1194 109.9884 -28.1166 -2.2248 22.2242 0.9248 -4.5415 -0.6851 -21.1432 -2.2172 -10921.0975 -3271.4289 -703.7775 -80.1810 -101.9238 28.1360 47.0865 -41.7542 7.2882 -2406.0833 -2055.0212 -559.2786 17.0706 -5.3294 -3.3471 0 -1071.2138275 3.667E-9 3.09E-5 22.6906691,-23.4947432,0.8040741,-0.214323,-1.90713,0.7267513 C01 [X(C17H24N2O4)] -1.175555 1.1775341 -0.0059688 @ -0.000146344 0.000148757 0.000015858 0.000015148 -0.000121617 0.000011179 0.000023120 0.000010816 -0.000005001 -0.000008149 0.000010202 -0.000000767 -0.000019762 -0.000021024 0.000002244 -0.000010156 -0.000022636 -0.000014405 -0.000001142 -0.000000442 0.000012823 0.000004530 0.000004109 -0.000006676 -0.000001373 -0.000001988 -0.000006186 -0.000000711 0.000004488 0.000006997 -0.000001758 0.000000800 0.000002186 -0.000004985 0.000003707 0.000001263 -0.000003049 0.000033874 0.000005948 -0.000033496 -0.000153431 0.000000368 -0.000007464 0.000006890 0.000005633 0.000033888 -0.000020497 0.000005716 0.000005553 -0.000013305 -0.000003083 0.000013152 0.000023476 0.000001995 -0.000004535 0.000151576 -0.000039676 0.000009635 -0.000003220 0.000010250 0.000003751 -0.000007431 -0.000010465 0.000003811 -0.000005005 0.000003878 0.000005610 -0.000000711 0.000000336 0.000001630 -0.000004623 0.000001110 -0.000001123 0.000006475 -0.000000205 -0.000001328 0.000002630 0.000002847 0.000002781 0.000000634 0.000001623 -0.000002062 0.000000696 0.000006566 0.000001117 0.000004312 0.000000005 -0.000001100 0.000007289 0.000004194 -0.000001291 0.000003035 0.000003930 -0.000000570 -0.000000707 0.000005511 0.000001500 0.000005701 0.000003197 0.000001255 0.000001306 0.000001996 0.000007898 -0.000000808 -0.000005084 0.000001319 -0.000012459 -0.000006810 0.000129173 -0.000029398 -0.000006367 0.000004126 0.000006001 0.000013555 -0.000002803 -0.000006147 -0.000001495 -0.000005166 -0.000006258 -0.000002578 -0.000004177 0.000001644 0.000004999 -0.000000822 -0.000003152 -0.000000136 0.000000871 0.000007564 -0.000012932 -0.000005381 -0.000007898 -0.000002125 -0.000004747 0.000004176 -0.000002771 -0.000001654 -0.000007071 -0.000001800 0.000005283 -0.000000331 -0.000007650 296.1928999999998 AuxInfo=1/0/N:23,22,21,12,10,11,8,9,20,15,18,7,17,13,16,14,19,5,6,1,2,3,4/E:(5,6)(7,8)(22,23)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9;s10s11;s7;s1s13;s13;s14;s6s15;s16s17;s2s5s16;s5;s20;s21;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s18;s1;s5;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000222118 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:23,22,21,12,10,11,8,9,20,15,18,7,17,13,16,14,19,5,6,1,2,3,4/E:(5,6)(7,8)(22,23)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9;s10s11;s7;s1s13;s13;s14;s6s15;s16s17;s2s5s16;s5;s20;s21;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s18;s1;s5;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24545.inp" -scrdir="/scratch/" chk=000222118-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 000222118 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000031 0.017620 0.005974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.079584e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.7760033662 278 648 278 86 86 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 47 47 47 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 0 296.1928999999998 AuxInfo=1/0/N:23,22,21,12,10,11,8,9,20,15,18,7,17,13,16,14,19,5,6,1,2,3,4/E:(5,6)(7,8)(22,23)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9;s10s11;s7;s1s13;s13;s14;s6s15;s16s17;s2s5s16;s5;s20;s21;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s18;s1;s5;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.478189 0.000000 6.361686 6.402859 0.000000 6.348526 7.221253 2.283417 0.000000 4.212898 2.315563 5.042393 6.511073 0.000000 5.639262 6.162295 1.297463 1.293749 5.261746 0.000000 2.850149 5.185763 6.194415 5.158598 6.321012 5.047946 0.000000 4.006319 6.269591 6.632315 5.300475 7.300114 5.427743 1.556694 0.000000 3.884863 6.142319 6.659532 5.389215 7.204826 5.473921 1.558630 2.554764 0.000000 4.976101 7.383376 8.120714 6.636391 8.659704 6.885751 2.560149 1.546615 2.984337 0.000000 4.881138 7.277621 8.142362 6.706292 8.580797 6.921532 2.562913 2.986025 1.546258 2.552035 0.000000 5.626705 8.076436 8.487354 6.828691 9.319925 7.211746 3.001175 2.556887 2.556500 1.547361 1.547389 0.000000 2.405823 4.252839 4.824946 4.184220 4.981912 3.786437 1.522029 2.555643 2.543281 3.920365 3.913249 4.420749 0.000000 1.367196 2.816894 5.018925 5.013709 3.767186 4.272211 2.564547 3.683425 3.602737 4.956149 4.897980 5.562368 1.435952 0.000000 3.672977 5.069783 3.658429 2.781716 5.190584 2.494406 2.554309 3.129457 3.175774 4.580384 4.612093 4.960691 1.402602 2.435055 0.000000 2.446257 2.418204 4.169310 4.803056 2.476160 3.767980 3.900444 4.895782 4.821306 6.279784 6.223029 6.887596 2.509136 1.446549 2.843227 0.000000 4.168911 4.848064 2.376638 2.373822 4.347869 1.470387 3.855875 4.458940 4.474418 5.953754 5.965263 6.376932 2.449196 2.801829 1.416858 2.430149 0.000000 3.715516 3.715117 2.759431 3.636518 2.945503 2.473414 4.392543 5.198131 5.163365 6.688164 6.661636 7.219127 2.870660 2.461613 2.464820 1.410058 1.404301 0.000000 2.846397 1.301440 5.153173 6.163918 1.366604 5.026865 5.079772 6.115979 6.013105 7.408627 7.325437 8.072241 3.850055 2.517624 4.334710 1.493064 3.823874 2.553456 0.000000 5.179214 2.833361 6.365459 7.960485 1.477799 6.696173 7.579366 8.576716 8.473694 9.873012 9.785143 10.568784 6.328717 5.018150 6.643408 3.862955 5.824896 4.421760 2.500614 0.000000 6.171694 3.909761 6.823555 8.550021 2.518786 7.283650 8.493561 9.294654 9.543165 10.627178 10.846278 11.476712 7.223742 5.972423 7.448256 4.795613 6.551016 5.187438 3.565623 1.545715 0.000000 7.101670 5.048427 6.282451 8.248245 3.118686 6.983855 9.106113 9.822613 10.117467 11.251361 11.510340 12.079699 7.715109 6.630862 7.659440 5.298596 6.554682 5.277689 4.362684 2.598111 1.546993 0.000000 8.296690 6.286875 7.301543 9.267936 4.554430 8.054209 10.260890 10.828317 11.372946 12.250286 12.734651 13.190485 8.901708 7.859468 8.819266 6.586477 7.722545 6.529396 5.695439 3.964504 2.568689 1.543967 0.000000 2.301808 4.774871 6.958341 6.147433 6.276326 5.897293 1.106364 2.168660 2.167225 2.782763 2.784260 3.346496 2.133771 2.584818 3.430137 4.029569 4.582464 4.833413 4.947507 7.394802 8.329459 9.115028 10.260468 0.000000 3.891081 5.971440 6.645736 5.548369 6.997838 5.537189 2.192732 1.107089 3.515869 2.192653 3.992337 3.518105 2.782858 3.625327 3.392873 4.736566 4.529493 5.103489 5.846175 8.215361 8.780903 9.323502 10.219802 2.506494 0.000000 4.739977 6.852242 6.117604 4.520658 7.573614 4.865777 2.193878 1.109755 2.829240 2.179127 3.393004 2.832454 2.806430 4.127342 2.848360 5.146511 4.157290 5.145436 6.501128 8.933987 9.618141 9.981693 10.974618 3.089703 1.780464 0.000000 4.629575 6.726556 6.142100 4.622884 7.472409 4.913043 2.191625 2.826527 1.109975 3.392781 2.181526 2.835428 2.788742 4.047207 2.894371 5.066960 4.167918 5.102488 6.395085 8.825696 9.861430 10.276440 11.525663 3.086146 3.833907 2.648051 0.000000 3.673533 5.740105 6.691890 5.692500 6.826337 5.614122 2.194044 3.515148 1.106944 3.989677 2.192196 3.517583 2.762532 3.483068 3.465112 4.603426 4.555078 5.042279 5.660112 8.029902 9.223459 9.845864 11.182703 2.503010 4.357865 3.837054 1.781047 0.000000 5.878448 8.213567 8.581871 6.988656 9.404281 7.349246 3.519350 2.185896 3.989061 1.107193 3.514439 2.193046 4.732950 5.796337 5.219382 7.046656 6.548499 7.356805 8.195517 10.626889 11.271526 11.836721 12.744944 3.794309 2.526416 2.498019 4.218694 5.037361 0.000000 4.714931 7.126042 8.737242 7.450292 8.650203 7.551369 2.830226 2.179013 3.395779 1.109629 2.831828 2.180282 4.227666 4.996649 5.147245 6.387007 6.471978 7.009817 7.343445 9.753957 10.511163 11.272110 12.257765 2.597581 2.503900 3.091495 4.074217 4.223246 1.780159 0.000000 4.612989 7.014311 8.760267 7.516941 8.570407 7.587373 2.835351 3.400334 2.178881 2.833134 1.109577 2.180285 4.223281 4.939149 5.178843 6.331416 6.485233 6.985857 7.258529 9.663767 10.744539 11.544057 12.764596 2.602060 4.229688 4.076891 3.093302 2.502281 3.843401 2.661301 0.000000 5.740435 8.050171 8.614745 7.099472 9.278816 7.404336 3.521917 3.989630 2.185626 3.514469 1.107251 2.193160 4.721599 5.710284 5.265087 6.958920 6.564522 7.313985 8.065827 10.486228 11.621642 12.253501 13.530504 3.795990 5.038958 4.217065 2.500589 2.527385 4.359441 3.843068 1.779997 0.000000 6.458245 8.932840 9.592523 7.901212 10.303701 8.314664 4.002177 3.516775 3.516372 2.191579 2.191650 1.107155 5.469625 6.537203 6.064369 7.901086 7.480633 8.296173 9.025527 11.509322 12.422926 13.083540 14.182538 4.162589 4.359473 3.841821 3.845524 4.358922 2.536915 2.501087 2.500172 2.537988 0.000000 6.226233 8.602516 8.166360 6.307419 9.611614 6.870753 3.420650 2.837536 2.838722 2.180700 2.181220 1.109941 4.633061 5.930523 4.856113 7.140056 6.242924 7.256920 8.439617 10.936369 11.822329 12.295355 13.400597 4.042516 3.845204 2.661621 2.666549 3.846971 2.502656 3.092921 3.093173 2.502622 1.780091 0.000000 4.577603 6.146106 3.967625 2.422596 6.254500 2.678903 2.788999 2.992095 3.105673 4.318347 4.397080 4.540940 2.178773 3.441860 1.093779 3.935939 2.162019 3.436361 5.428029 7.716185 8.488960 8.623067 9.739665 3.838356 3.450604 2.359089 2.500678 3.617702 4.836835 5.084553 5.156225 4.954523 5.640690 4.213314 0.000000 4.646236 4.137365 2.362177 3.914822 2.703289 2.628259 5.484708 6.246773 6.210048 7.753355 7.724128 8.283563 3.962779 3.480888 3.429995 2.211000 2.137874 1.094464 2.850237 4.091552 4.724410 4.544931 5.797362 5.918083 6.106914 6.130288 6.084994 6.042116 8.385237 8.088337 8.061526 8.337369 9.367562 8.274025 4.296332 0.000000 1.056969 1.500575 6.572075 6.901295 3.538539 6.036414 3.896469 5.016297 4.884342 6.000943 5.893368 6.677142 3.270535 1.950838 4.385892 2.417404 4.591577 3.820460 2.216353 4.305798 5.324289 6.382478 7.582450 3.342579 4.798509 5.723058 5.598906 4.558976 6.875473 5.685192 5.569278 6.714283 7.488929 7.281927 5.379266 4.576433 0.000000 4.787285 3.228167 4.216273 5.905980 1.020135 4.621025 6.529333 7.434106 7.362560 8.871194 8.812234 9.498533 5.083501 4.070886 5.010327 2.641206 3.945922 2.578055 2.066935 2.150353 2.856855 2.917680 4.363422 6.651893 7.160706 7.559064 7.479867 7.032671 9.569631 8.984139 8.925970 9.474794 10.528526 9.675135 6.012177 1.992887 4.275531 0.000000 4.799699 2.324683 7.119957 8.511014 2.078469 7.290233 7.429991 8.477818 8.331455 9.664805 9.538516 10.365984 6.332804 4.933122 6.870496 4.027445 6.252109 4.884831 2.538641 1.102225 2.193522 3.545821 4.757304 7.090013 8.114425 8.962698 8.813830 7.850426 10.456313 9.428654 9.296156 10.255637 11.244575 10.837528 7.962949 4.775416 3.815664 2.993496 0.000000 5.890274 3.601518 6.574944 8.294250 2.111290 7.019965 8.218728 9.310023 8.962765 10.611170 10.309470 11.191635 6.939259 5.675264 7.166498 4.474918 6.265899 4.880985 3.216037 1.108257 2.186988 2.838319 4.251790 8.077831 9.040905 9.619400 9.265304 8.420058 11.408661 10.528115 10.213330 10.924924 12.143095 11.523481 8.216878 4.422481 5.040037 2.504472 1.790435 0.000000 6.920216 4.538595 7.893682 9.641862 3.443654 8.370818 9.390746 10.227505 10.427059 11.509564 11.688518 12.361835 8.177124 6.869457 8.480586 5.760146 7.618261 6.240317 4.426171 2.156489 1.108638 2.176104 2.773300 9.142933 9.702481 10.608954 10.802811 10.057275 12.171707 11.323012 11.515111 12.458802 13.276878 12.760153 9.535527 5.789101 5.993410 3.865247 2.473930 2.511142 0.000000 5.808221 3.722893 6.905501 8.456517 2.772440 7.239796 8.100724 8.769188 9.279558 10.069684 10.518045 11.032989 6.906792 5.677106 7.207369 4.638846 6.427526 5.131547 3.493835 2.177357 1.107429 2.187756 2.823606 7.895569 8.154308 9.136259 9.639160 9.065773 10.650573 9.915278 10.391829 11.365912 11.952905 11.410472 8.234549 4.819684 4.998676 3.190818 2.518733 3.096521 1.777781 0.000000 6.676073 4.904724 5.241096 7.208986 2.831291 5.961946 8.416266 9.062003 9.424049 10.533732 10.847173 11.351727 6.981992 6.028960 6.789306 4.663442 5.627518 4.431712 4.000366 2.877750 2.191824 1.110011 2.171765 8.534876 8.581418 9.133428 9.499559 9.221934 11.082657 10.641654 10.967556 11.586300 12.381944 11.495695 7.705175 3.639494 6.089785 2.347469 3.885729 3.223816 3.099159 2.535044 0.000000 7.608652 5.495249 6.442083 8.521337 3.428108 7.244804 9.609944 10.434571 10.493342 11.871937 11.924448 12.593413 8.185647 7.106822 8.074350 5.721923 6.902938 5.622118 4.777285 2.804602 2.181111 1.109573 2.181824 9.646847 10.026609 10.561816 10.615869 10.129913 12.511100 11.919421 11.976476 12.594847 13.610975 12.782724 9.029899 4.794499 6.875761 3.139812 3.806674 2.591259 2.542066 3.099338 1.780338 0.000000 8.889689 6.719409 8.309171 10.286476 5.139449 9.052261 11.033029 11.659212 12.137860 13.044755 13.474892 13.985303 9.707307 8.579076 9.718392 7.334123 8.654589 7.403215 6.288787 4.258912 2.831690 2.196705 1.106078 10.952024 11.045311 11.870090 12.351623 11.891555 13.570263 12.984815 13.437517 14.269109 14.955148 14.250381 10.674457 6.699205 8.089789 5.090530 4.915986 4.435416 2.580886 3.191643 3.100124 2.544746 0.000000 9.038171 7.133914 7.228420 9.286281 5.219855 8.111880 10.815029 11.334046 11.888124 12.798628 13.291969 13.713358 9.406362 8.468986 9.167477 7.144923 7.979509 6.880158 6.404967 4.790769 3.532940 2.202197 1.104783 10.911473 10.747210 11.380518 11.946197 11.723273 13.257364 12.887644 13.400690 14.060869 14.733966 13.843001 10.023101 6.038296 8.390449 4.834331 5.683026 4.951161 3.793533 3.835411 2.514169 2.528769 1.787091 0.000000 8.092104 6.232808 7.411571 9.221238 4.752282 8.054920 9.997375 10.436050 11.213280 11.826605 12.518028 12.865183 8.703992 7.697061 8.669323 6.530226 7.666438 6.535433 5.709068 4.298753 2.833661 2.197867 1.105865 9.972656 9.739689 10.607279 11.394199 11.115177 12.252946 11.808958 12.532522 13.373819 13.832302 13.095541 9.569358 5.919818 7.419615 4.635848 4.967268 4.825692 3.127044 2.638209 2.536910 3.107996 1.785898 1.786477 0.000000 C17H24N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:23,22,21,12,10,11,8,9,20,15,18,7,17,13,16,14,19,5,6,1,2,3,4/E:(5,6)(7,8)(22,23)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OO1O1O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9;s10s11;s7;s1s13;s13;s14;s6s15;s16s17;s2s5s16;s5;s20;s21;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s18;s1;s5;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3916922 0.1152759 0.0955624 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= 17391 NPrTT= 88126 LenC2= 14041 LenP2D= 43128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1070.58935470599 -1070.66749990158 -0.078145195588 -1068.46609978281 2.201400118770 -1070.89418476278 -2.428084979964 -1070.92333081000 -0.029146047226 -1070.98413735976 -0.060806549757 -1071.05735689949 -0.073219539735 -1071.13719498155 -0.079838082059 -1071.20144003076 -0.064245049204 -1071.21102594675 -0.009585915991 -1071.21307954898 -0.002053602237 -1071.21323283248 -0.000153283490 -1071.21326879354 -0.000035961064 -1071.21327806137 -0.000009267834 -1071.21382914512 -0.000551083742 -1071.21382744035 0.000001704771 -1071.21382919068 -0.000001750334 -1071.21382806788 0.000001122804 -1071.21383032327 -0.000002255392 -1071.21383046807 -0.000000144805 -1071.21383047170 -0.000000003626 -1071.21383047183 -0.000000000133 -1071.21383047188 -0.000000000050 -1071.21383047186 0.000000000024 -1071.21383047 24 1.066039094400e+03 -6.317560966532e+03 2.270532038294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874943. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.28D+02 2.39D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.01D+03 1.16D+01. 141 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.81D+00 1.25D-01. 141 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.04D-03 4.97D-03. 83 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.45D-07 5.11D-05. 12 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.54D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.43D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 661 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.480 -1.615 247.555 10.412 2.464 140.925 510.146 -5.561 599.852 38.846 1.982 222.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4871.300S Fri Dec 1 03:33:41 2017 -18.79424 -18.79329 -18.78997 -18.77362 -14.20564 -14.05888 -10.03967 -9.99917 -9.97249 -9.95323 -9.95205 -9.94999 -9.93604 -9.93545 -9.91339 -9.91212 -9.90664 -9.89548 -9.89320 -9.89312 -9.88971 -9.88949 -9.88841 -1.10193 -0.99668 -0.96543 -0.94620 -0.87689 -0.82040 -0.76306 -0.74784 -0.73315 -0.72303 -0.67892 -0.66714 -0.66267 -0.63966 -0.61925 -0.59500 -0.57558 -0.56156 -0.54517 -0.53631 -0.52267 -0.51162 -0.49562 -0.48804 -0.47166 -0.46695 -0.46352 -0.44703 -0.43133 -0.42868 -0.42268 -0.41607 -0.40963 -0.39963 -0.39652 -0.39096 -0.38871 -0.38676 -0.37493 -0.36907 -0.36462 -0.35390 -0.33924 -0.33690 -0.33342 -0.33089 -0.32122 -0.31874 -0.31677 -0.30204 -0.30076 -0.29811 -0.29357 -0.27326 -0.26875 -0.26375 -0.26223 -0.25353 -0.25297 -0.24354 -0.24252 -0.23338 -0.21897 -0.13175 -0.09980 -0.04180 -0.00863 0.01850 0.06175 0.06856 0.08013 0.08617 0.08986 0.09420 0.09769 0.10226 0.10308 0.11121 0.11179 0.11698 0.12635 0.12780 0.13114 0.13266 0.13466 0.14747 0.14866 0.15708 0.16168 0.16582 0.16820 0.17079 0.17834 0.18306 0.18400 0.18673 0.19142 0.19300 0.19847 0.19926 0.20240 0.20729 0.21089 0.21174 0.21755 0.22357 0.22952 0.23142 0.23419 0.23906 0.24391 0.25198 0.26348 0.26668 0.27187 0.27682 0.28193 0.28387 0.29200 0.29612 0.30011 0.30211 0.30617 0.31438 0.31542 0.32317 0.32496 0.33942 0.34308 0.34973 0.35459 0.36002 0.36740 0.36931 0.37149 0.37503 0.38905 0.39107 0.40231 0.40378 0.41169 0.42073 0.42724 0.43442 0.44097 0.44296 0.45549 0.46187 0.47065 0.47855 0.48400 0.49081 0.50887 0.51842 0.52033 0.52734 0.53020 0.53750 0.54256 0.54965 0.56123 0.58433 0.59802 0.60896 0.61602 0.63700 0.63797 0.66974 0.68240 0.68900 0.69752 0.70532 0.71586 0.72297 0.73778 0.75277 0.75848 0.78350 0.79710 0.80885 0.82815 0.84011 0.86267 0.88109 0.90041 0.90139 0.92217 0.93356 0.94482 0.95279 0.96079 0.96431 0.98378 0.99424 0.99961 1.00806 1.01909 1.02361 1.03557 1.04921 1.07122 1.08384 1.08673 1.09840 1.10420 1.11383 1.11432 1.11872 1.13647 1.15417 1.17584 1.18073 1.19046 1.19682 1.20283 1.21074 1.21979 1.24148 1.25492 1.25538 1.32535 1.36591 1.38151 1.40412 1.40921 1.43914 1.44494 1.52927 1.56174 1.67486 1.76231 1.78476 22.28524 22.47554 22.50035 22.50792 22.56016 22.57266 22.59844 22.60341 22.62551 22.63949 22.64268 22.67272 22.68154 22.68382 22.69825 22.71686 22.77705 31.35614 31.47738 41.45438 41.52914 41.54251 41.56951 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.384445 -0.376645 -0.227765 -0.212378 -0.382069 0.002917 -0.206963 -0.441600 -0.440666 -0.400557 -0.400122 -0.386343 0.516585 -0.132728 -0.590577 0.240580 0.398056 -0.549543 0.226656 -0.390070 -0.337724 -0.351599 -0.682305 0.270244 0.216131 0.196359 0.198969 0.217568 0.202431 0.197922 0.198341 0.202755 0.201713 0.190568 0.294807 0.254601 0.396395 0.327447 0.268789 0.219570 0.201259 0.216553 0.188347 0.199272 0.211200 0.222701 0.215362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C 0.011950 -0.376645 -0.227765 -0.212378 -0.054621 0.002917 0.063281 -0.029110 -0.024129 -0.000204 0.000974 0.005938 0.516585 -0.132728 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