Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 74 75 379 (5D, 7F) def2SVP 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 266.18679999999995 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0993,3.3168,1.7012;-1.3858,3.3168,1.7012;-2.075,4.5751,1.7012;-1.3649,5.7302,1.7012;.0784,5.7302,1.7012;.7886,4.5751,1.7012;-.6432,1.0957,1.7012;-3.1746,4.5675,1.7012;-1.871,6.7072,1.7012;.5846,6.7072,1.7012;1.8881,4.5675,1.7012;-.6432,.4431,2.6105;-.6432,.2619,.5394;-.6432,-1.1115,.9376;-1.8749,-1.8234,.3969;.5871,-1.8248,.3948;-.6422,-1.1292,2.0566;-1.4059,-3.0355,-.3948;-2.4649,-1.1348,-.2593;-2.5474,-2.1366,1.2341;1.2321,-2.1846,1.2354;1.2072,-1.124,-.2186;-1.7524,-3.9792,.0972;-1.8396,-3.024,-1.426;.1144,-2.997,-.4531;.5422,2.0252,1.7012;-1.8286,2.0252,1.7012;-3.2145,1.535,1.7012;-3.4695,.1638,1.7012;-4.2752,2.4418,1.7008;-4.7848,-.3013,1.702;-2.6338,-.551,1.7019;-5.5902,1.9767,1.7011;-4.0739,3.5229,1.7007;-5.845,.605,1.7021;-4.9856,-1.3825,1.7025;-6.4263,2.6911,1.7008;-6.8818,.2386,1.7026; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=S_4.log chk=S_4.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 13 14 14 14 15 15 15 16 16 16 18 18 18 27 28 28 29 29 30 30 31 31 33 33 35 2 6 26 3 27 4 8 5 9 6 10 11 12 13 26 27 14 15 16 17 18 19 20 21 22 25 23 24 25 28 29 30 31 32 33 34 35 36 35 37 38 1.4851 1.4347 1.3654 1.4347 1.3654 1.3559 1.0996 1.4433 1.1003 1.3559 1.1003 1.0996 1.1192 1.43 1.5064 1.5064 1.43 1.5219 1.5222 1.1191 1.5219 1.1193 1.1187 1.119 1.1189 1.522 1.1192 1.1187 1.522 1.47 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 13 13 26 7 13 13 13 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 15 15 15 23 23 24 16 1 2 2 7 27 27 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 6 26 26 3 27 27 4 8 8 5 9 9 6 10 10 5 11 11 13 26 27 26 27 27 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 18 7 7 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 118.713 108.9272 132.3598 118.713 108.9272 132.3598 119.7045 118.3181 121.9773 121.5825 121.0302 117.3873 121.5825 117.3873 121.0302 119.7045 118.3181 121.9773 108.6669 111.0867 111.0867 111.0867 111.0867 103.7983 109.5 110.5067 110.5339 107.0727 107.9539 110.4015 110.3901 107.9403 110.3173 110.5873 110.332 110.5822 107.0991 110.411 110.4863 107.9735 107.0824 110.474 110.431 110.3329 110.5985 107.9138 107.094 110.3269 110.5928 107.9592 109.1737 109.1737 128.4068 122.4196 120.0128 119.993 119.9942 120.0086 120.0105 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 26 26 2 2 26 26 2 6 1 1 27 27 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 12 26 27 12 13 27 12 12 13 13 26 26 7 7 7 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 14 14 14 19 19 19 20 20 20 14 21 22 15 23 24 2 2 7 7 27 27 30 30 27 27 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 6 6 6 6 26 26 3 3 3 3 27 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 26 26 26 27 27 27 27 27 27 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 27 3 27 5 11 5 11 7 7 4 8 4 8 7 28 7 28 5 9 5 9 6 10 6 10 1 11 1 11 14 14 14 1 1 1 2 28 2 28 2 28 15 16 17 18 19 20 18 19 20 18 19 20 21 22 25 21 22 25 21 22 25 23 24 25 23 24 25 23 24 25 18 18 18 16 16 16 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 122.4988 -122.4989 -119.4563 119.4563 0.0 119.4563 -60.5437 -119.4563 60.5437 0.0 180.0 120.2246 -120.3344 -0.054 125.0901 4.4713 -113.8228 4.1024 -116.5164 125.1895 -116.6461 122.7351 4.441 116.7997 -1.4694 -122.3312 -122.2296 119.5013 -1.3604 -1.474 -119.7431 119.3952 115.3286 -126.3669 -5.2768 -124.0619 -5.7574 115.3328 -5.7618 112.5428 -126.3671 -1.9007 118.9291 -122.7969 4.4355 -116.1737 125.5291 180.0 0.0187 0.0 -179.9813 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.0311 0.0149 179.9892 -179.9798 -0.0055 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 400 A 379 A 644 400 1646.1764640326 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 58 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00433 0.00566 0.00743 0.00783 0.01071 0.01339 0.01567 0.01613 0.01721 0.01861 0.01933 0.01986 0.02114 0.02153 0.02154 0.02156 0.02157 0.02159 0.02161 0.02193 0.02234 0.02327 0.02369 0.02510 0.02663 0.03213 0.05061 0.05633 0.05702 0.06004 0.06122 0.06228 0.06727 0.06880 0.07358 0.08195 0.08411 0.09603 0.10394 0.10709 0.11098 0.11348 0.12982 0.15402 0.15933 0.15941 0.15996 0.15998 0.16002 0.16005 0.16098 0.16133 0.17966 0.20316 0.21801 0.21893 0.21990 0.22324 0.22900 0.23341 0.23667 0.24092 0.24768 0.25382 0.26455 0.27302 0.27970 0.29503 0.29803 0.30414 0.31469 0.31588 0.31640 0.31655 0.31713 0.31775 0.31903 0.32138 0.32429 0.33343 0.33579 0.33647 0.33687 0.33713 0.33723 0.33726 0.33774 0.33947 0.34263 0.36450 0.36774 0.37990 0.38720 0.39960 0.41253 0.42341 0.42914 0.43556 0.46261 0.46469 0.46584 0.47326 0.48750 0.51658 0.52277 0.52962 0.68745 -1.44908311e-08 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 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 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 2.69991 2.61994 2.50814 2.66893 2.53646 2.59999 2.05802 2.69083 2.06078 2.62628 2.06192 2.05807 2.08772 2.53590 2.70596 2.78578 2.71970 2.86784 2.88080 2.08018 2.88689 2.07369 2.07743 2.08801 2.07903 2.66923 2.07885 2.08671 2.68483 2.67275 2.64437 2.64353 2.62766 2.06120 2.62938 2.06138 2.63809 2.06184 2.63636 2.06192 2.06236 2.13013 1.92788 2.22512 2.11196 1.86299 2.30789 2.03469 2.11899 2.12941 2.12592 2.08445 2.07276 2.13500 2.06979 2.07834 2.02841 2.11565 2.13912 1.97945 1.86336 1.94281 1.97014 1.89721 1.80345 2.05692 1.86719 1.94961 1.90242 1.77242 1.99071 1.97685 1.77535 1.96026 1.89796 1.99076 1.93883 1.89723 1.90525 1.96227 1.85275 1.88788 1.93601 1.92018 1.96663 1.93768 1.84585 1.88805 1.90996 1.91527 1.93199 1.91259 1.91779 2.24637 2.11353 2.08165 2.08934 2.11180 2.07933 2.10764 2.09601 2.07984 2.10173 2.10105 2.09975 2.08476 2.09865 2.09902 2.08450 2.09954 2.09647 2.09318 2.09351 -0.02243 -3.13909 3.10931 -0.00735 0.00559 -3.13878 -3.12437 0.01445 -0.00030 3.13077 0.02103 -3.10598 3.13038 0.00336 0.01177 -3.01659 -3.10096 0.15387 -0.00452 -3.13548 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-0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 2.69989 2.61994 2.50815 2.66892 2.53645 2.59999 2.05803 2.69083 2.06078 2.62629 2.06192 2.05807 2.08772 2.53586 2.70595 2.78579 2.71970 2.86781 2.88081 2.08017 2.88690 2.07369 2.07744 2.08801 2.07904 2.66919 2.07885 2.08671 2.68484 2.67269 2.64440 2.64352 2.62766 2.06121 2.62938 2.06139 2.63810 2.06184 2.63637 2.06192 2.06236 2.13012 1.92788 2.22513 2.11199 1.86298 2.30787 2.03468 2.11896 2.12945 2.12591 2.08446 2.07276 2.13501 2.06979 2.07833 2.02840 2.11566 2.13912 1.97947 1.86335 1.94282 1.97015 1.89718 1.80344 2.05688 1.86719 1.94956 1.90244 1.77246 1.99070 1.97683 1.77536 1.96026 1.89795 1.99077 1.93885 1.89720 1.90528 1.96223 1.85271 1.88789 1.93605 1.92017 1.96661 1.93771 1.84585 1.88804 1.90997 1.91525 1.93204 1.91260 1.91780 2.24636 2.11352 2.08165 2.08934 2.11180 2.07933 2.10765 2.09601 2.07983 2.10173 2.10105 2.09975 2.08476 2.09866 2.09903 2.08450 2.09954 2.09647 2.09318 2.09352 -0.02243 -3.13907 3.10935 -0.00730 0.00559 -3.13876 -3.12441 0.01443 -0.00024 3.13086 0.02103 -3.10602 3.13036 0.00330 0.01164 -3.01666 -3.10108 0.15381 -0.00453 -3.13549 3.12243 -0.00853 -0.01213 3.14071 3.11890 -0.01145 0.01128 -3.12752 3.14157 0.00277 -0.50295 1.61926 -2.67392 -2.04359 2.05302 0.00691 1.98230 -1.26251 -2.10838 0.93000 -0.01161 3.02677 2.86224 -1.49584 0.70188 1.40659 -0.72904 -2.82955 -0.63890 -2.77453 1.40815 -2.77157 1.37599 -0.72452 2.75337 0.65833 -1.44194 -1.54507 2.64308 0.54280 0.59715 -1.49789 2.68503 2.62023 -1.54204 0.53437 -1.54844 0.57248 2.64889 0.60300 2.72391 -1.48286 -0.21652 1.85114 -2.34385 -0.20319 -2.32598 1.88803 -2.45670 0.71458 0.80937 -2.30253 -3.12511 0.03781 -0.01360 -3.13387 3.13132 0.02592 0.01994 -3.08546 -0.00056 -3.13482 3.11986 -0.01441 -0.01215 -3.13707 3.09326 -0.03165 0.00815 -3.14063 -3.14082 -0.00642 -0.00170 -3.13610 3.12307 -0.01133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.000906 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.096469e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 13 14 14 14 15 15 15 16 16 16 18 18 18 27 28 28 29 29 30 30 31 31 33 33 35 2 6 26 3 27 4 8 5 9 6 10 11 12 13 26 27 14 15 16 17 18 19 20 21 22 25 23 24 25 28 29 30 31 32 33 34 35 36 35 37 38 1.4287 1.3864 1.3272 1.4123 1.3422 1.3759 1.0891 1.4239 1.0905 1.3898 1.0911 1.0891 1.1048 1.3419 1.4319 1.4742 1.4392 1.5176 1.5245 1.1008 1.5277 1.0973 1.0993 1.1049 1.1002 1.4125 1.1001 1.1042 1.4208 1.4144 1.3993 1.3989 1.3905 1.0907 1.3914 1.0908 1.396 1.0911 1.3951 1.0911 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 13 13 26 7 13 13 13 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 15 15 15 23 23 24 16 1 2 2 7 27 27 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 6 26 26 3 27 27 4 8 8 5 9 9 6 10 10 5 11 11 13 26 27 26 27 27 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 18 7 7 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 122.0475 110.4595 127.4902 121.0065 106.7412 132.2326 116.5792 121.4093 122.006 121.8065 119.4304 118.7603 122.3262 118.5904 119.0803 116.2192 121.218 122.5626 113.4142 106.7628 111.3146 112.8808 108.7018 103.3302 117.8529 106.9822 111.7043 109.0009 101.552 114.0591 113.265 101.7198 112.3148 108.7452 114.0619 111.087 108.7032 109.1627 112.4299 106.1548 108.1674 110.9253 110.0181 112.6794 111.0207 105.7594 108.1771 109.4324 109.7366 110.6951 109.5834 109.881 128.7075 121.0965 119.2699 119.7104 120.9973 119.1371 120.7591 120.0925 119.1658 120.4203 120.3811 120.3068 119.4481 120.2438 120.2651 119.4332 120.2947 120.1189 119.9303 119.9495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 26 26 2 6 1 1 27 27 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 12 26 27 12 13 27 12 12 13 13 26 26 7 7 7 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 14 14 14 19 19 19 20 20 20 14 21 22 15 23 24 2 2 7 7 27 27 30 30 27 27 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 6 6 6 6 26 26 3 3 3 3 27 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 26 26 26 27 27 27 27 27 27 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 27 3 27 5 11 5 11 7 7 4 8 4 8 7 28 7 28 5 9 5 9 6 10 6 10 1 11 1 11 14 14 14 1 1 1 2 28 2 28 2 28 15 16 17 18 19 20 18 19 20 18 19 20 21 22 25 21 22 25 21 22 25 23 24 25 23 24 25 23 24 25 18 18 18 16 16 16 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 -1.285 -179.8565 178.1503 -0.4212 0.32 -179.8389 -179.0132 0.8279 -0.0171 179.3797 1.2049 -177.9598 179.3573 0.1926 0.6744 -172.8378 -177.6719 8.8159 -0.2593 -179.6497 178.9 -0.4904 -0.6955 179.9497 178.6989 -0.6559 0.6465 -179.1923 179.9982 0.1595 -28.8332 92.7596 -153.2198 -117.0809 117.6393 0.4031 113.5683 -72.3419 -120.8114 53.2784 -0.6747 173.4151 164.0065 -85.6944 40.2276 80.5894 -41.7719 -162.1248 -36.6102 -158.9716 80.6755 -158.8026 78.836 -41.5169 157.7593 37.7233 -82.6167 -88.5238 151.4402 31.1002 34.2154 -85.8206 153.8395 150.136 -88.3446 30.6251 -88.7118 32.8076 151.7774 34.5572 156.0766 -84.9536 -12.4006 106.0654 -134.2925 -11.6502 -133.2777 108.1664 -140.7524 40.9488 46.3757 -131.923 -179.056 2.1642 -0.7799 -179.5596 179.4118 1.4847 1.1432 -176.7839 -0.0314 -179.6124 178.7566 -0.8244 -0.6968 -179.7412 177.2311 -1.8133 0.467 -179.9451 -179.9554 -0.3674 -0.0972 -179.685 178.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0284856071 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999995 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2.406255 2.797787 1.391407 2.418629 3.888434 0.000000 4.079642 2.856696 2.831058 3.997083 4.929284 5.000148 3.908023 2.452713 4.507592 5.893133 5.979259 4.702666 3.982637 5.332769 5.625049 6.353686 5.745845 5.956650 5.008956 6.622645 7.334186 6.303420 6.846038 5.218126 6.508172 4.559386 2.667917 2.166134 3.422827 1.090834 3.887018 4.326126 2.158976 0.000000 6.372188 5.144589 5.415358 6.776506 7.736742 7.593183 5.101495 4.792578 7.272437 8.779544 8.523261 5.284798 5.040765 5.841136 5.847777 7.301790 5.762888 6.852664 4.929605 6.447617 7.968329 7.615148 7.571210 6.504177 7.693207 6.358960 4.190621 2.776366 2.416919 2.416406 1.396018 3.405430 1.395104 3.406639 0.000000 6.741375 5.745429 6.330960 7.686835 8.446774 8.059152 5.042074 5.910971 8.325272 9.520215 8.865986 4.771484 5.091768 5.477810 5.646205 6.982645 5.006074 6.974980 4.903662 5.949084 7.383869 7.369207 7.681652 6.963426 7.665449 6.416066 4.573252 3.394431 2.148419 3.887975 1.091078 2.473853 3.408654 4.978035 2.161873 0.000000 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0.3474384 0.2892971 0.1759880 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 397 397 397 397 397 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 397 397 397 397 397 MxSgAt= 38 MxSgA2= 38. 1 0.7757 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 17 13 13 13 1 13 1 1 1 1 1 1 17 17 14 13 13 13 13 1 13 1 13 1 1 1 0.05310 -0.01143 0.00090 -0.00460 0.03899 -0.03501 -0.01584 -0.00089 -0.00056 -0.00361 0.00134 0.00866 0.03198 -0.00008 -0.00017 -0.00017 -0.00016 0.00002 0.00002 0.00018 0.00019 0.00017 0.00001 0.00000 -0.00004 0.04505 0.11477 -0.02482 0.01427 0.01346 -0.01199 -0.00124 -0.01146 -0.00117 0.01530 0.00057 0.00054 -0.00124 59.69082 -12.84688 1.01467 -5.17316 43.83629 -39.35359 -17.80572 -3.99607 -2.52310 -16.13167 5.98534 38.70822 -19.38663 -0.09489 -0.18788 -0.19048 -0.70679 0.02777 0.07964 0.82484 0.85779 0.74549 0.02501 0.00475 0.02211 -27.30648 37.08410 -27.90077 16.03692 15.12741 -13.47595 -5.52042 -12.88144 -5.23197 17.19473 2.52673 2.40389 -5.55936 21.29917 -4.58408 0.36206 -1.84591 15.64188 -14.04234 -6.35353 -1.42590 -0.90031 -5.75618 2.13572 13.81205 -6.91763 -0.03386 -0.06704 -0.06797 -0.25220 0.00991 0.02842 0.29432 0.30608 0.26601 0.00893 0.00169 0.00789 -9.74363 13.23253 -9.95569 5.72237 5.39784 -4.80855 -1.96982 -4.59642 -1.86690 6.13551 0.90160 0.85777 -1.98372 19.91071 -4.28526 0.33846 -1.72558 14.62221 -13.12695 -5.93935 -1.33294 -0.84162 -5.38095 1.99649 12.91167 -6.46668 -0.03165 -0.06267 -0.06354 -0.23576 0.00926 0.02656 0.27514 0.28613 0.24867 0.00834 0.00158 0.00738 -9.10846 12.36993 -9.30670 5.34934 5.04596 -4.49509 -1.84141 -4.29679 -1.74520 5.73554 0.84283 0.80185 -1.85440 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 -0.160378 -0.041401 -0.017222 -0.016642 -0.107134 0.053161 0.007407 -0.001970 0.000580 0.009927 0.005979 0.001263 0.032014 0.001855 0.002243 0.001694 0.003651 0.001220 0.002184 0.002172 0.000998 0.001091 0.000860 0.000807 0.001266 -0.199584 -0.339068 0.020129 -0.032676 -0.034210 0.016805 0.002517 0.016853 0.002853 -0.040291 -0.001081 0.000552 -0.004285 -0.162548 -0.052695 -0.019024 -0.018505 -0.122681 0.048558 0.003157 0.005491 0.002109 -0.006862 -0.001780 -0.001678 -0.039047 -0.004025 -0.000673 -0.000647 -0.002317 -0.000592 -0.001017 -0.000972 -0.000246 0.000007 -0.000399 -0.000452 -0.000295 -0.190155 -0.364112 0.030794 -0.036788 -0.033745 0.022216 -0.000483 0.019997 -0.000097 -0.040163 0.002550 0.001018 0.005315 0.322926 0.094097 0.036246 0.035148 0.229814 -0.101718 -0.010564 -0.003522 -0.002689 -0.003065 -0.004199 0.000415 0.007033 0.002170 -0.001570 -0.001048 -0.001334 -0.000628 -0.001167 -0.001200 -0.000752 -0.001098 -0.000461 -0.000355 -0.000972 0.389738 0.703181 -0.050923 0.069464 0.067955 -0.039021 -0.002034 -0.036850 -0.002756 0.080454 -0.001469 -0.001569 -0.001030 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 0.012941 0.000851 0.005474 0.002240 0.005614 -0.005365 0.000681 0.003957 0.006310 -0.016264 -0.003085 0.001472 0.020337 0.000827 0.000221 0.001167 0.000905 0.000104 -0.000128 -0.000347 0.000925 0.001317 -0.000009 0.000005 0.000830 0.005968 0.025718 -0.006400 0.003177 0.002711 -0.002273 0.002306 -0.003607 0.000123 0.001466 -0.000055 -0.001901 -0.004370 0.100222 0.026477 0.013353 0.013079 0.080708 -0.034608 -0.004545 -0.000962 -0.001708 -0.000623 -0.001919 -0.005003 0.057359 -0.003334 0.000141 -0.000271 -0.000962 0.000303 0.001604 -0.000362 -0.000325 0.000453 0.000053 0.000462 0.000215 0.107714 0.221730 -0.016142 0.028359 0.024277 -0.012950 -0.002018 -0.012236 -0.001333 0.027597 -0.000098 -0.000227 0.001323 0.064126 0.021213 0.007057 0.007250 0.049490 -0.020384 -0.001564 -0.002065 -0.002156 0.004220 0.000269 -0.001557 0.017183 0.000323 -0.000273 -0.000045 -0.000180 0.000008 0.000003 0.000042 -0.000232 0.000378 0.000001 0.000008 0.000016 0.095349 0.127000 -0.009912 0.019789 0.014737 -0.007942 -0.001565 -0.007258 -0.000414 0.015813 -0.000514 0.000065 0.000183 0.981 -0.0174 -0.1931 -0.0075 0.9918 -0.1273 0.1938 0.1263 0.9729 -0.1803 -0.1709 0.3512 -24.2 -22.93 47.13 -8.635 -8.182 16.817 -8.072 -7.649 15.721 1 C 13 0.2619 0.9482 -0.1796 0.948 -0.2876 -0.1361 0.1808 0.1346 0.9743 -0.0565 -0.0455 0.1019 -7.579 -6.1 13.679 -2.704 -2.177 4.881 -2.528 -2.035 4.563 2 C 13 0.7198 -0.6897 -0.0788 0.653 0.7113 -0.2601 0.2355 0.1357 0.9624 -0.0239 -0.0166 0.0405 -3.211 -2.225 5.436 -1.146 -0.794 1.94 -1.071 -0.742 1.813 3 C 13 0.7886 -0.6055 -0.1071 0.57 0.7851 -0.2423 0.2308 0.13 0.9643 -0.0201 -0.0191 0.0393 -2.703 -2.565 5.268 -0.964 -0.915 1.88 -0.901 -0.856 1.757 4 C 13 0.5444 0.8064 -0.2311 0.81 -0.5769 -0.1048 0.2178 0.1301 0.9673 -0.1331 -0.1216 0.2546 -17.857 -16.314 34.171 -6.372 -5.821 12.193 -5.956 -5.442 11.398 5 C 13 0.2076 0.1301 0.9695 0.0759 0.986 -0.1486 0.9753 -0.1044 -0.1948 -0.1119 0.0512 0.0606 -15.011 6.873 8.138 -5.356 2.452 2.904 -5.007 2.293 2.715 6 C 13 0.2265 0.0912 0.9697 -0.2016 0.9784 -0.0449 0.9529 0.1853 -0.24 -0.0118 0.0031 0.0087 -1.58 0.414 1.165 -0.564 0.148 0.416 -0.527 0.138 0.389 7 C 13 0.2563 0.1022 0.9612 0.8847 -0.4254 -0.1907 0.3894 0.8992 -0.1995 -0.004 -0.0037 0.0077 -2.133 -1.955 4.088 -0.761 -0.698 1.459 -0.711 -0.652 1.364 8 H 1 0.7331 -0.6746 -0.0867 0.2256 0.121 0.9667 0.6417 0.7282 -0.2408 -0.005 -0.0034 0.0084 -2.681 -1.792 4.472 -0.957 -0.639 1.596 -0.894 -0.598 1.492 9 H 1 0.493 0.8407 -0.2241 0.2171 0.1306 0.9674 0.8425 -0.5255 -0.1181 -0.0175 -0.0026 0.0202 -9.351 -1.406 10.756 -3.336 -0.502 3.838 -3.119 -0.469 3.588 10 H 1 0.218 0.1467 0.9649 0.2845 0.9361 -0.2067 0.9336 -0.3196 -0.1623 -0.0046 -0.0028 0.0074 -2.45 -1.482 3.932 -0.874 -0.529 1.403 -0.817 -0.494 1.311 11 H 1 0.6633 0.0731 0.7448 -0.238 0.9642 0.1173 0.7095 0.2551 -0.6569 -0.0042 -0.0022 0.0064 -2.237 -1.19 3.428 -0.798 -0.425 1.223 -0.746 -0.397 1.143 12 H 1 -0.0971 0.9719 -0.2144 -0.6421 0.1034 0.7596 0.7604 0.2115 0.614 -0.0449 -0.0391 0.084 3.247 2.83 -6.077 1.159 1.01 -2.168 1.083 0.944 -2.027 13 O 17 -0.2178 0.9626 -0.1611 0.6873 0.2685 0.6749 -0.693 -0.0362 0.7201 -0.0043 -0.0011 0.0054 -0.572 -0.147 0.72 -0.204 -0.052 0.257 -0.191 -0.049 0.24 14 C 13 -0.0503 0.2776 0.9594 -0.0603 0.958 -0.2803 0.9969 0.072 0.0314 -0.0017 -6.0E-4 0.0023 -0.222 -0.081 0.304 -0.079 -0.029 0.108 -0.074 -0.027 0.101 15 C 13 -0.3623 0.7649 -0.5326 -0.139 0.5207 0.8423 0.9216 0.3792 -0.0823 -0.0012 -0.001 0.0022 -0.157 -0.138 0.295 -0.056 -0.049 0.105 -0.052 -0.046 0.098 16 C 13 -0.1406 0.9893 0.0386 0.1851 -0.012 0.9826 0.9726 0.1453 -0.1814 -0.0025 -0.0015 0.004 -1.309 -0.807 2.116 -0.467 -0.288 0.755 -0.437 -0.269 0.706 17 H 1 -0.1629 0.1129 0.9802 -0.0369 0.992 -0.1204 0.9859 0.0558 0.1575 -7.0E-4 -6.0E-4 0.0013 -0.091 -0.08 0.171 -0.032 -0.029 0.061 -0.03 -0.027 0.057 18 C 13 -0.3734 -0.0637 0.9255 0.0045 0.9975 0.0704 0.9277 -0.0304 0.3721 -0.0018 -0.001 0.0028 -0.968 -0.543 1.511 -0.345 -0.194 0.539 -0.323 -0.181 0.504 19 H 1 0.1033 -0.0227 0.9944 0.1098 0.9939 0.0113 0.9886 -0.108 -0.1051 -0.0012 -0.001 0.0022 -0.661 -0.539 1.2 -0.236 -0.192 0.428 -0.22 -0.18 0.4 20 H 1 -0.0705 0.4531 0.8887 -0.4912 0.7596 -0.4262 0.8682 0.4666 -0.169 -8.0E-4 -7.0E-4 0.0016 -0.451 -0.381 0.832 -0.161 -0.136 0.297 -0.15 -0.127 0.277 21 H 1 -0.0503 -0.2448 0.9683 -0.5775 0.7981 0.1718 0.8148 0.5505 0.1816 -0.0012 -9.0E-4 0.0021 -0.65 -0.461 1.111 -0.232 -0.165 0.396 -0.217 -0.154 0.37 22 H 1 -0.0405 -0.0149 0.9991 0.0065 0.9999 0.0152 0.9992 -0.0072 0.0403 -5.0E-4 -4.0E-4 9.0E-4 -0.247 -0.213 0.46 -0.088 -0.076 0.164 -0.082 -0.071 0.153 23 H 1 -0.328 -0.0878 0.9406 -0.0335 0.9961 0.0813 0.9441 0.0049 0.3296 -5.0E-4 -5.0E-4 0.001 -0.276 -0.241 0.517 -0.098 -0.086 0.184 -0.092 -0.08 0.172 24 H 1 -0.1482 0.1523 0.9772 -0.3725 0.9067 -0.1978 0.9161 0.3933 0.0777 -0.001 -6.0E-4 0.0016 0.073 0.046 -0.119 0.026 0.016 -0.042 0.024 0.015 -0.04 25 O 17 0.8532 0.4715 -0.2228 -0.4931 0.8685 -0.0504 0.1698 0.1529 0.9735 -0.2244 -0.1991 0.4235 16.239 14.405 -30.644 5.794 5.14 -10.935 5.417 4.805 -10.222 26 O 17 0.9786 0.0324 -0.2033 -0.0548 0.9929 -0.1053 0.1985 0.1142 0.9734 -0.3843 -0.379 0.7633 -14.821 -14.617 29.438 -5.288 -5.216 10.504 -4.944 -4.876 9.82 27 N 14 0.2164 0.1268 0.968 0.8952 0.3699 -0.2486 -0.3896 0.9204 -0.0334 -0.0558 0.022 0.0339 -7.492 2.948 4.544 -2.673 1.052 1.621 -2.499 0.983 1.516 28 C 13 0.6388 0.7129 -0.2892 0.7294 -0.6808 -0.067 0.2446 0.1682 0.9549 -0.042 -0.0382 0.0802 -5.632 -5.132 10.764 -2.01 -1.831 3.841 -1.879 -1.712 3.59 29 C 13 0.9606 0.1461 -0.2365 -0.1733 0.9799 -0.0987 0.2173 0.1358 0.9666 -0.0398 -0.0357 0.0755 -5.337 -4.792 10.129 -1.904 -1.71 3.614 -1.78 -1.598 3.379 30 C 13 0.2148 0.1256 0.9686 0.9635 0.135 -0.2312 -0.1598 0.9829 -0.092 -0.0429 0.0196 0.0233 -5.76 2.629 3.131 -2.055 0.938 1.117 -1.921 0.877 1.044 31 C 13 0.1603 0.4002 0.9023 -0.5611 0.789 -0.2503 0.8121 0.4661 -0.351 -0.0031 -0.0016 0.0047 -1.647 -0.867 2.514 -0.588 -0.31 0.897 -0.549 -0.289 0.839 32 H 1 0.2145 0.1289 0.9682 0.7888 0.5617 -0.2496 -0.576 0.8173 0.0188 -0.0405 0.0182 0.0224 -5.438 2.436 3.002 -1.941 0.869 1.071 -1.814 0.813 1.001 33 C 13 0.2142 0.1247 0.9688 -0.0908 0.9901 -0.1074 0.9726 0.0649 -0.2234 -0.0031 -1.0E-4 0.0032 -1.656 -0.034 1.69 -0.591 -0.012 0.603 -0.552 -0.011 0.564 34 H 1 0.9021 0.3588 -0.2398 -0.3773 0.9254 -0.0347 0.2095 0.1217 0.9702 -0.047 -0.0414 0.0884 -6.313 -5.549 11.862 -2.253 -1.98 4.233 -2.106 -1.851 3.957 35 C 13 0.2143 0.1242 0.9688 0.9767 -0.0157 -0.2141 -0.0114 0.9921 -0.1247 -0.0016 -0.0011 0.0026 -0.831 -0.565 1.395 -0.296 -0.201 0.498 -0.277 -0.188 0.465 36 H 1 0.2201 0.1351 0.9661 0.7154 0.6509 -0.254 -0.6631 0.7471 0.0466 -0.0016 -0.0011 0.0027 -0.86 -0.585 1.446 -0.307 -0.209 0.516 -0.287 -0.195 0.482 37 H 1 3.29854136e+00 1.09211886e+00 9.88336346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 6 6 1 1 1 1 1 8 6 6 6 1 6 1 1 1 1 1 1 8 8 7 6 6 6 6 1 6 1 6 1 1 1 -0.038659275 -0.007687190 -0.000147759 0.025339337 -0.001080734 -0.000167244 -0.014915955 -0.022641171 0.000045087 0.018744201 0.016004705 -0.000011431 -0.026810973 0.020484306 -0.000066892 0.023699392 -0.055283822 0.000022390 0.005296786 0.009591141 -0.037138751 0.020832779 0.015379175 -0.000000857 0.000444556 -0.007442915 0.000045270 -0.000209493 -0.007443429 -0.000005282 -0.005933235 0.000701982 0.000025978 0.005193522 0.018425647 -0.005896712 0.003338414 0.036729661 0.057163708 0.004325044 -0.006056500 0.002792321 -0.013927614 -0.011202574 -0.009206425 -0.001431554 -0.035264882 -0.023056574 0.001987368 -0.007042443 -0.014221787 0.032633569 -0.008796404 -0.003900370 0.009580460 -0.007384453 0.008259462 0.009457632 -0.002893885 -0.014366269 -0.007591527 -0.002130154 -0.011185360 -0.009396730 -0.009108001 0.002782830 0.010406304 0.007386462 -0.005478175 0.011593382 -0.000783966 0.008559144 -0.033170330 0.040258317 0.030760736 -0.036329977 0.007612126 -0.000172874 -0.000676727 0.004202736 -0.000876054 0.028524562 0.011059721 0.000042043 0.007516013 -0.003585944 0.007336752 -0.005976946 0.011815237 -0.000572655 0.002767678 -0.001356315 0.000286679 -0.019248319 0.016465498 0.008762905 0.000546826 0.002501716 0.000151334 -0.015268089 -0.022802833 -0.000111705 -0.005973909 -0.002666209 -0.000490467 0.002338628 0.005162263 -0.000018791 0.005637199 -0.002919647 0.000032852 0.005317001 0.001792777 0.000022942 0.057163708 0.015816725 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7738 0.7760 0.7764 0.7771 0.7765 0.7752 0.7742 0.7724 0.7727 0.7726 0.7729 0.7731 0.7735 0.7737 0.7741 0.7739 0.7737 0.7734 0.7731 0.7727 0.7731 0.7726 0.7733 0.7732 0.7733 0.7732 0.7732 0.7731 0.7731 0.7732 0.7732 0.7731 0.7733 0.7732 0.7731 0.7731 0.7731 0.7731 0.7731 0.7731 0.7736 0.7739 0.7741 0.7739 0.7736 0.7736 0.7733 0.7729 0.7732 0.7722 0.7728 0.7732 0.7733 0.7733 0.7733 0.7733 open 1 1 1 -937.282616648180 -937.282619378338 -0.000002730158 -937.282619569660 -0.000000191322 -937.282619576479 -0.000000006818 -937.282619580314 -0.000000003835 -937.282619580615 -0.000000000301 -937.282619580813 -0.000000000198 -937.282619580897 -0.000000000084 -937.282619580976 -0.000000000079 -937.282619580981 -0.000000000005 -937.282619581 10 0.7732 9.278508257750e+02 -5.501822191958e+03 1.964289728163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145393226 LenY= 3145232785 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7732 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 17 13 13 13 1 13 1 1 1 1 1 1 17 17 14 13 13 13 13 1 13 1 13 1 1 1 0.03678 -0.01176 0.00615 -0.00839 0.04362 -0.03342 -0.01423 -0.00130 -0.00040 -0.00389 0.00134 0.01149 0.03656 -0.00062 0.00020 -0.00016 -0.00002 0.00011 0.00002 0.00018 0.00010 0.00010 -0.00000 -0.00000 -0.00003 0.04360 0.11909 -0.02343 0.01746 0.01738 -0.00851 -0.00096 -0.00887 -0.00101 0.01181 0.00059 0.00072 -0.00096 41.34926 -13.21621 6.91795 -9.42885 49.03822 -37.56834 -15.99569 -5.79120 -1.78687 -17.40121 5.97769 51.36961 -22.16319 -0.69910 0.22636 -0.18116 -0.09446 0.12411 0.10787 0.81646 0.46749 0.43420 -0.00965 -0.00700 0.01532 -26.42907 38.47821 -26.34540 19.62961 19.54073 -9.57136 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3.17699 3.18142 3.18572 3.22386 3.28379 3.31642 3.35988 3.37966 3.45503 3.48232 3.56199 3.57030 3.61796 3.72494 3.76898 2-A. 2.42817242e+00 3.36556468e-01 1.03437673e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1718 0.8554 2.6291 6.7628 -86.7257 -85.8387 -109.4117 -18.8381 -13.9392 -2.3909 7.2663 8.1534 -15.4197 -18.8381 -13.9392 -2.3909 50.1118 8.9022 8.3720 73.4150 -25.1546 -11.7647 -15.7054 14.6177 2.4145 8.7195 -3663.4752 -2723.3813 -530.6335 -334.2787 -153.1953 -134.5102 -7.8220 -8.7786 -4.3942 -1170.6743 -757.1230 -641.2980 -33.6605 -92.2732 20.4990 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -937.2826196 0.773239 0. 0.750405 9.474E-9 7.149E-6 0.3686083,16.440746,-16.8093543,9.1682811,3.7374127,-5.5568934 C01 [X(C17H17N1O3)] -0.6990834 1.9357279 1.6862582 -0.000009211 0.000000038 0.000002050 0.000006915 0.000000245 -0.000006173 0.000003515 -0.000004786 -0.000001863 0.000009168 0.000001664 -0.000005857 -0.000002447 0.000002701 -0.000006267 0.000008009 -0.000013315 -0.000005202 -0.000001519 -0.000028177 -0.000014998 -0.000003482 -0.000003536 -0.000002483 0.000004585 -0.000001189 -0.000004657 0.000004791 -0.000003629 -0.000007187 0.000001597 -0.000003210 -0.000007108 0.000005880 0.000000421 -0.000000354 0.000000618 0.000027016 -0.000001922 -0.000003992 -0.000004631 -0.000001313 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AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0784,2.8933,1.5948;-1.4829,3.1165,1.7319;-2.0201,4.4218,1.6851;-1.1274,5.4478,1.4769;.2678,5.2088,1.322;.8147,3.9328,1.385;-1.0104,.8678,1.9335;-3.0854,4.6024,1.8216;-1.4912,6.4751,1.4383;.9286,6.0615,1.1584;1.8826,3.7469,1.2798;-.9201,.4003,2.9304;-1.2769,-.0108,.9547;-.8055,-1.361,1.1165;-1.5578,-2.2163,.1137;.632,-1.5179,.6337;-.9482,-1.6674,2.1641;-.7783,-1.9454,-1.1719;-2.6214,-1.9524,.0561;-1.4719,-3.2704,.4137;1.0832,-2.4019,1.1193;1.2528,-.6414,.872;-.7954,-2.7986,-1.8661;-1.1803,-1.0631,-1.7004;.5596,-1.693,-.766;.1993,1.6005,1.7098;-2.0484,1.9145,1.9245;-3.422,1.5817,1.9779;-3.8611,.6363,2.9115;-4.3141,2.1726,1.0768;-5.209,.2965,2.9483;-3.1634,.1832,3.617;-5.661,1.8276,1.1314;-3.9533,2.8691,.3188;-6.1102,.8929,2.0645;-5.5579,-.4353,3.6784;-6.3599,2.2827,.4279;-7.1669,.6223,2.0994; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 108 C1[X(C17H17NO3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0784,2.8933,1.5948;-1.4829,3.1165,1.7319;-2.0201,4.4218,1.6851;-1.1274,5.4478,1.4769;.2678,5.2088,1.322;.8147,3.9328,1.385;-1.0104,.8678,1.9335;-3.0854,4.6024,1.8216;-1.4912,6.4751,1.4383;.9286,6.0615,1.1584;1.8826,3.7469,1.2798;-.9201,.4003,2.9304;-1.2769,-.0108,.9547;-.8055,-1.361,1.1164;-1.5578,-2.2163,.1137;.632,-1.5179,.6337;-.9482,-1.6674,2.1641;-.7783,-1.9454,-1.1719;-2.6214,-1.9524,.0561;-1.4719,-3.2704,.4137;1.0832,-2.4019,1.1193;1.2528,-.6414,.872;-.7954,-2.7986,-1.8661;-1.1803,-1.0631,-1.7004;.5596,-1.693,-.766;.1993,1.6005,1.7098;-2.0484,1.9145,1.9245;-3.422,1.5817,1.9779;-3.8611,.6363,2.9115;-4.3141,2.1726,1.0768;-5.209,.2965,2.9483;-3.1634,.1832,3.617;-5.661,1.8276,1.1314;-3.9533,2.8691,.3188;-6.1102,.8929,2.0645;-5.5579,-.4353,3.6784;-6.3599,2.2827,.4279;-7.1669,.6223,2.0994; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "S_4.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 13 14 14 14 15 15 15 16 16 16 18 18 18 27 28 28 29 29 30 30 31 31 33 33 35 2 6 26 3 27 4 8 5 9 6 10 11 12 13 26 27 14 15 16 17 18 19 20 21 22 25 23 24 25 28 29 30 31 32 33 34 35 36 35 37 38 1.4287 1.3864 1.3272 1.4123 1.3422 1.3759 1.0891 1.4239 1.0905 1.3898 1.0911 1.0891 1.1048 1.3419 1.4319 1.4742 1.4392 1.5176 1.5245 1.1008 1.5277 1.0973 1.0993 1.1049 1.1002 1.4125 1.1001 1.1042 1.4208 1.4144 1.3993 1.3989 1.3905 1.0907 1.3914 1.0908 1.396 1.0911 1.3951 1.0911 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 13 13 26 7 13 13 13 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 15 15 15 23 23 24 16 1 2 2 7 27 27 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 6 26 26 3 27 27 4 8 8 5 9 9 6 10 10 5 11 11 13 26 27 26 27 27 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 18 7 7 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 122.0475 110.4595 127.4902 121.0065 106.7412 132.2326 116.5792 121.4093 122.006 121.8065 119.4304 118.7603 122.3262 118.5904 119.0803 116.2192 121.218 122.5626 113.4142 106.7628 111.3146 112.8808 108.7018 103.3302 117.8529 106.9822 111.7043 109.0009 101.552 114.0591 113.265 101.7198 112.3148 108.7452 114.0619 111.087 108.7032 109.1627 112.4299 106.1548 108.1674 110.9253 110.0181 112.6794 111.0207 105.7594 108.1771 109.4324 109.7366 110.6951 109.5834 109.881 128.7075 121.0965 119.2699 119.7104 120.9973 119.1371 120.7591 120.0925 119.1658 120.4203 120.3811 120.3068 119.4481 120.2438 120.2651 119.4332 120.2947 120.1189 119.9303 119.9495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 26 26 2 2 26 26 2 6 1 1 27 27 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 12 26 27 12 13 27 12 12 13 13 26 26 7 7 7 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 14 14 14 19 19 19 20 20 20 14 21 22 15 23 24 2 2 7 7 27 27 30 30 27 27 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 6 6 6 6 26 26 3 3 3 3 27 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 26 26 26 27 27 27 27 27 27 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 27 3 27 5 11 5 11 7 7 4 8 4 8 7 28 7 28 5 9 5 9 6 10 6 10 1 11 1 11 14 14 14 1 1 1 2 28 2 28 2 28 15 16 17 18 19 20 18 19 20 18 19 20 21 22 25 21 22 25 21 22 25 23 24 25 23 24 25 23 24 25 18 18 18 16 16 16 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 -1.285 -179.8565 178.1503 -0.4212 0.32 -179.8389 -179.0132 0.8279 -0.0171 179.3797 1.2049 -177.9598 179.3573 0.1926 0.6744 -172.8378 -177.6719 8.8159 -0.2593 -179.6497 178.9 -0.4904 -0.6955 179.9497 178.6989 -0.6559 0.6465 -179.1923 179.9982 0.1595 -28.8332 92.7596 -153.2198 -117.0809 117.6393 0.4031 113.5683 -72.3419 -120.8114 53.2784 -0.6747 173.4151 164.0065 -85.6944 40.2276 80.5894 -41.7719 -162.1248 -36.6102 -158.9716 80.6755 -158.8026 78.836 -41.5169 157.7593 37.7233 -82.6167 -88.5238 151.4402 31.1002 34.2154 -85.8206 153.8395 150.136 -88.3446 30.6251 -88.7118 32.8076 151.7774 34.5572 156.0766 -84.9536 -12.4006 106.0654 -134.2925 -11.6502 -133.2777 108.1664 -140.7524 40.9488 46.3757 -131.923 -179.056 2.1642 -0.7799 -179.5596 179.4118 1.4847 1.1432 -176.7839 -0.0314 -179.6124 178.7566 -0.8244 -0.6968 -179.7412 177.2311 -1.8133 0.467 -179.9451 -179.9554 -0.3674 -0.0972 -179.685 178.939 -0.6489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00060 0.00369 0.00481 0.00491 0.00720 0.00794 0.01186 0.01458 0.01604 0.01746 0.01814 0.01857 0.01917 0.02014 0.02101 0.02299 0.02396 0.02503 0.02575 0.02591 0.02610 0.02693 0.02748 0.02829 0.02883 0.02992 0.03034 0.03979 0.04672 0.04814 0.05201 0.05501 0.05645 0.06038 0.06379 0.08012 0.08339 0.08469 0.09570 0.10142 0.10173 0.10491 0.10636 0.10660 0.10863 0.11011 0.11578 0.11840 0.11893 0.12272 0.12349 0.12654 0.13459 0.15485 0.17281 0.18149 0.18966 0.19046 0.19269 0.19557 0.20271 0.21158 0.21619 0.22359 0.23389 0.23777 0.24098 0.26145 0.27114 0.27438 0.29151 0.30357 0.31030 0.31516 0.31927 0.32600 0.33160 0.33635 0.33955 0.34142 0.34589 0.35158 0.35269 0.35826 0.35977 0.36281 0.36728 0.36746 0.36894 0.36957 0.37004 0.37093 0.37197 0.37352 0.37372 0.37558 0.38952 0.41513 0.43563 0.45232 0.46372 0.46602 0.49009 0.49376 0.51638 0.52866 0.53208 0.55204 Angle between quadratic step and forces= 76.08 degrees. 1 2 0.00075678 0.00000034 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.69991 2.61994 2.50814 2.66893 2.53646 2.59999 2.05802 2.69083 2.06078 2.62628 2.06192 2.05807 2.08772 2.53590 2.70596 2.78578 2.71970 2.86784 2.88080 2.08018 2.88689 2.07369 2.07743 2.08801 2.07903 2.66923 2.07885 2.08671 2.68483 2.67275 2.64437 2.64353 2.62766 2.06120 2.62938 2.06138 2.63809 2.06184 2.63636 2.06192 2.06236 2.13013 1.92788 2.22512 2.11196 1.86299 2.30789 2.03469 2.11899 2.12941 2.12592 2.08445 2.07276 2.13500 2.06979 2.07834 2.02841 2.11565 2.13912 1.97945 1.86336 1.94281 1.97014 1.89721 1.80345 2.05692 1.86719 1.94961 1.90242 1.77242 1.99071 1.97685 1.77535 1.96026 1.89796 1.99076 1.93883 1.89723 1.90525 1.96227 1.85275 1.88788 1.93601 1.92018 1.96663 1.93768 1.84585 1.88805 1.90996 1.91527 1.93199 1.91259 1.91779 2.24637 2.11353 2.08165 2.08934 2.11180 2.07933 2.10764 2.09601 2.07984 2.10173 2.10105 2.09975 2.08476 2.09865 2.09902 2.08450 2.09954 2.09647 2.09318 2.09351 -0.02243 -3.13909 3.10931 -0.00735 0.00559 -3.13878 -3.12437 0.01445 -0.00030 3.13077 0.02103 -3.10598 3.13038 0.00336 0.01177 -3.01659 -3.10096 0.15387 -0.00452 -3.13548 3.12239 -0.00856 -0.01214 3.14071 3.11888 -0.01145 0.01128 -3.12749 3.14156 0.00278 -0.50324 1.61896 -2.67419 -2.04345 2.05319 0.00704 1.98214 -1.26260 -2.10856 0.92988 -0.01178 3.02666 2.86245 -1.49565 0.70210 1.40655 -0.72906 -2.82961 -0.63897 -2.77458 1.40805 -2.77163 1.37595 -0.72461 2.75342 0.65840 -1.44193 -1.54503 2.64313 0.54280 0.59717 -1.49785 2.68501 2.62037 -1.54190 0.53451 -1.54831 0.57260 2.64901 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-2.82975 -0.63902 -2.77465 1.40801 -2.77172 1.37583 -0.72469 2.75339 0.65837 -1.44194 -1.54507 2.64309 0.54279 0.59724 -1.49779 2.68509 2.62045 -1.54181 0.53459 -1.54822 0.57270 2.64910 0.60323 2.72415 -1.48263 -0.21634 1.85132 -2.34365 -0.20345 -2.32628 1.88772 -2.45686 0.71444 0.80930 -2.30259 -3.12508 0.03786 -0.01358 -3.13383 3.13129 0.02592 0.01993 -3.08544 -0.00056 -3.13482 3.11984 -0.01443 -0.01215 -3.13706 3.09323 -0.03167 0.00815 -3.14064 -3.14083 -0.00643 -0.00169 -3.13609 3.12307 -0.01133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003891 0.000757 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.471673e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 400 A 379 A 379 644 400 75 74 1672.4266785090 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0276600700 C-PCM UFF Total 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6.345896 3.966975 8.181089 9.248281 8.464925 6.202579 3.891780 3.363679 2.156536 2.832109 1.104926 2.399543 2.987169 3.880324 2.789429 0.000000 3.845570 4.727077 6.083535 6.565800 5.949612 4.623628 2.920055 6.871609 7.648216 6.716868 4.451934 3.169236 2.608436 2.194133 3.309863 1.100177 2.750766 3.162810 4.170665 3.813925 1.785859 0.000000 6.699932 6.957437 8.139105 8.904431 8.684046 7.646759 5.284391 8.580030 9.869379 9.519518 7.740252 5.766698 3.995038 3.310950 2.199986 3.150716 4.188694 1.100078 2.782976 2.424380 3.549536 4.043015 0.000000 5.265529 5.416762 6.500127 7.245035 7.111194 6.201500 4.118516 6.937692 8.171493 7.961209 6.434229 4.863516 2.857693 2.857277 2.182512 2.989923 3.918318 1.104238 2.439846 3.070266 3.855734 3.565867 1.785331 0.000000 5.197568 5.791620 7.074926 7.672586 7.216692 6.028388 4.038544 7.721015 8.705395 7.998304 5.960557 4.498346 3.027123 2.348901 2.351875 1.412493 3.295360 1.420751 3.295784 2.829632 2.081059 2.066263 2.066075 2.073033 0.000000 1.327249 2.264626 3.589747 4.076298 3.629768 2.433850 1.431934 4.451186 5.166581 4.553771 2.761402 2.045354 2.312038 3.183056 4.494732 3.327026 3.493132 4.672551 4.828480 5.310202 4.141130 2.614919 5.755691 4.541749 4.136001 0.000000 2.224331 1.342237 2.518856 3.678694 4.071889 3.544247 1.474173 2.882789 4.620162 5.162098 4.384767 2.139553 2.289678 3.595369 4.536844 4.542233 3.754688 5.108750 4.332696 5.431214 5.393224 4.305663 6.176694 4.770712 5.201444 2.279696 0.000000 3.612045 2.485219 3.180805 4.523649 5.215466 4.881469 2.515417 3.043429 5.288192 6.298297 5.771874 2.926142 2.860850 4.030819 4.623264 5.277199 4.087853 5.417570 4.101683 5.458202 6.074786 5.293322 6.392291 5.054680 5.840033 3.631286 1.414356 0.000000 4.597448 3.632990 4.384456 5.716817 6.362578 5.921140 3.022651 4.185628 6.471361 7.446335 6.732646 2.950498 3.305435 4.067939 4.611901 5.478738 3.788196 5.730828 4.048627 5.216254 6.073625 5.651951 6.634885 5.598578 6.204230 4.342908 2.427734 1.399343 0.000000 4.327721 3.055472 3.269818 4.587230 5.502067 5.431194 3.653853 2.822850 5.158628 6.528146 6.396810 4.253911 3.742585 4.979774 5.271296 6.187061 5.220775 5.875029 4.574103 6.176052 7.075219 6.241103 6.764171 5.291814 6.487862 4.593359 2.432797 1.398895 2.435430 0.000000 5.907428 4.828588 5.364928 6.734986 7.534610 7.207659 4.357031 4.931477 7.367273 8.608640 8.060968 4.290127 4.419272 5.049116 5.261129 6.539566 4.756659 6.452309 4.485274 5.754335 7.086475 6.851683 7.227498 6.299897 7.143575 5.699443 3.695281 2.405506 1.390500 2.796897 0.000000 4.577210 3.870598 4.796315 6.036632 6.503598 5.904744 2.817486 4.770549 6.865158 7.572560 6.604886 2.356059 3.268705 3.767937 4.539670 5.118499 3.231569 5.757875 4.187462 5.005000 5.563784 5.264857 6.675539 5.810413 6.049149 4.117546 2.665543 2.170042 1.090740 3.425465 2.155022 0.000000 5.702264 4.413411 4.504726 5.811955 6.827817 6.813972 4.815836 3.848302 6.251434 7.832573 7.785339 5.267774 4.757261 5.808916 5.850176 7.144347 5.957491 6.586420 4.968271 6.637253 7.960735 7.346044 7.352548 6.037520 7.395349 5.893151 3.699623 2.406255 2.797787 1.391407 2.418629 3.888434 0.000000 4.079642 2.856696 2.831058 3.997083 4.929284 5.000148 3.908023 2.452713 4.507592 5.893133 5.979259 4.702666 3.982637 5.332769 5.625049 6.353686 5.745845 5.956650 5.008956 6.622645 7.334186 6.303420 6.846038 5.218126 6.508172 4.559386 2.667917 2.166134 3.422827 1.090834 3.887018 4.326126 2.158976 0.000000 6.372188 5.144589 5.415358 6.776506 7.736742 7.593183 5.101495 4.792578 7.272437 8.779544 8.523261 5.284798 5.040765 5.841136 5.847777 7.301790 5.762888 6.852664 4.929605 6.447617 7.968329 7.615148 7.571210 6.504177 7.693207 6.358960 4.190621 2.776366 2.416919 2.416406 1.396018 3.405430 1.395104 3.406639 0.000000 6.741375 5.745429 6.330960 7.686835 8.446774 8.059152 5.042074 5.910971 8.325272 9.520215 8.865986 4.771484 5.091768 5.477810 5.646205 6.982645 5.006074 6.974980 4.903662 5.949084 7.383869 7.369207 7.681652 6.963426 7.665449 6.416066 4.573252 3.394431 2.148419 3.887975 1.091078 2.473853 3.408654 4.978035 2.161873 0.000000 6.418142 5.116766 4.999091 6.204708 7.299889 7.423887 5.734630 4.248092 6.504008 8.242331 8.414832 6.276746 5.601363 6.678515 6.587820 7.960764 6.921278 7.182619 5.661315 7.397938 8.821784 8.167120 7.876854 6.523200 8.069206 6.718068 4.578714 3.394906 3.888846 2.149108 3.409124 4.979527 1.091121 2.479480 2.161627 4.312404 0.000000 7.460481 6.218016 6.410722 7.755561 8.770112 8.670352 6.163579 5.707617 8.179592 9.798342 9.608760 6.305711 6.033527 6.735531 6.592568 8.218964 6.627133 7.622867 5.609409 7.101229 8.841428 8.602063 8.247594 7.288215 8.559815 7.441078 5.281967 3.867720 3.404098 3.404007 2.158764 4.303889 2.158148 4.306485 1.091355 2.490110 2.490389 0.000000 C17H17NO3(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-2.0526,.3319;1.8077,-.7786,.0951;3.145,-.6767,-.3476;3.8153,-1.8595,-.559;3.1964,-3.1227,-.338;1.8882,-3.2401,.1162;-.3483,-.5094,.8696;3.6206,.2913,-.4987;4.8522,-1.835,-.8957;3.7767,-4.028,-.5232;1.4154,-4.204,.2988;-.5388,-.2952,1.9366;-1.3588,-.1472,.0643;-2.6902,-.1556,.6108;-3.5618,.6524,-.3329;-3.3313,-1.5352,.5126;-2.6581,.2368,1.6388;-3.8527,-.3652,-1.4345;-3.0611,1.5629,-.6857;-4.4829,.9385,.1946;-4.1377,-1.6147,1.2638;-2.6112,-2.3467,.6952;-4.827,-.2001,-1.9179;-3.0719,-.3382,-2.2149;-3.8503,-1.635,-.7973;-.0354,-1.9037,.7777;.8864,.1475,.4034;.9412,1.5477,.2116;.4244,2.3942,1.1988;1.4763,2.0648,-.973;.4618,3.7697,.9985;.0146,1.9872,2.124;1.5134,3.4438,-1.155;1.8287,1.395,-1.7584;1.009,4.2965,-.1728;.0661,4.4347,1.7677;1.9259,3.8517,-2.0791;1.036,5.3771,-.3232; 0.3474384 0.2892971 0.1759880 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 397 397 397 397 397 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -937.282619580997 -937.282619581 1 0.7732 9.278508281894e+02 -5.501822192285e+03 1.964289726076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145393226 LenY= 3145232785 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7732 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 11465 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.85D+02 9.06D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 2.46D+01 1.47D+00. 114 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 8.62D-01 1.93D-01. 114 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.15D-02 2.05D-02. 114 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 2.82D-04 1.92D-03. 114 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 2.27D-06 9.52D-05. 113 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.11D-08 9.89D-06. 67 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.85D-10 7.93D-07. 15 vectors produced by pass 8 Test12= 4.54D-14 1.00D-09 XBig12= 1.46D-12 7.83D-08. 3 vectors produced by pass 9 Test12= 4.54D-14 1.00D-09 XBig12= 1.40D-14 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 882 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.812 -62.862 404.609 -47.616 3.156 192.274 203.766 -25.338 269.747 -37.718 0.190 175.189 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 17 13 13 13 1 13 1 1 1 1 1 1 17 17 14 13 13 13 13 1 13 1 13 1 1 1 0.03678 -0.01176 0.00615 -0.00839 0.04362 -0.03342 -0.01423 -0.00130 -0.00040 -0.00389 0.00134 0.01149 0.03656 -0.00062 0.00020 -0.00016 -0.00002 0.00011 0.00002 0.00018 0.00010 0.00010 -0.00000 -0.00000 -0.00003 0.04360 0.11909 -0.02343 0.01746 0.01738 -0.00851 -0.00096 -0.00887 -0.00101 0.01181 0.00059 0.00072 -0.00096 41.34927 -13.21618 6.91782 -9.42873 49.03812 -37.56832 -15.99562 -5.79115 -1.78690 -17.40118 5.97769 51.36955 -22.16319 -0.69910 0.22637 -0.18116 -0.09446 0.12411 0.10787 0.81647 0.46749 0.43420 -0.00965 -0.00700 0.01532 -26.42907 38.47813 -26.34515 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0.0528 0.0608 -15.253 7.088 8.165 -5.443 2.529 2.914 -5.088 2.364 2.724 6 C 13 0.449 -0.003 0.8935 0.2455 0.9619 -0.1202 0.8591 -0.2734 -0.4327 -0.0085 0.0015 0.007 -1.142 0.197 0.945 -0.408 0.07 0.337 -0.381 0.066 0.315 7 C 13 -0.7002 0.7137 -0.0166 0.116 0.1367 0.9838 0.7044 0.687 -0.1785 -0.0057 -0.0045 0.0102 -3.064 -2.401 5.465 -1.093 -0.857 1.95 -1.022 -0.801 1.823 8 H 1 -0.2913 0.9053 0.309 0.3612 -0.195 0.9119 0.8858 0.3773 -0.2702 -0.0046 -0.0038 0.0083 -2.429 -2.005 4.434 -0.867 -0.715 1.582 -0.81 -0.669 1.479 9 H 1 0.8188 0.4912 -0.2972 0.3335 0.0145 0.9427 -0.4673 0.871 0.1519 -0.0197 -0.0027 0.0224 -10.516 -1.431 11.947 -3.752 -0.511 4.263 -3.508 -0.477 3.985 10 H 1 0.3354 0.0299 0.9416 0.6158 0.7495 -0.2431 0.713 -0.6614 -0.233 -0.0047 -0.0022 0.0068 -2.483 -1.155 3.638 -0.886 -0.412 1.298 -0.828 -0.385 1.214 11 H 1 0.6593 -0.5052 0.5569 0.4144 0.8622 0.2914 -0.6274 0.0387 0.7778 -0.0046 -0.003 0.0076 -2.452 -1.617 4.069 -0.875 -0.577 1.452 -0.818 -0.539 1.357 12 H 1 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -937.2826196 0.773239 0. 0.750405 2.497E-9 7.147E-6 0.3151172 0.3318813 -936.9507382 -936.9497941 -937.0151528 0.3686073,16.4407495,-16.8093568,9.1682812,3.7374105,-5.5568945 C01 [X(C17H17N1O3)] -0.6990857 1.9357277 1.6862587 0.879875 0.6272283 -0.1079607 -0.9573041 1.7283403 -0.0022963 0.1083976 -0.2420693 0.2198513 -0.9427924 -0.3218743 0.1280262 0.0523914 0.4290822 -0.0332466 0.2373782 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