Gaussian 16 GINC-DIZZY GMALLOCI sulfamethazine opt 6-31G** ES64L-G16RevA.03 26-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 264.2189999999998 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;2;3;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6325,2.2834,.1558;-1.4523,3.1825,.9595;-.1471,2.7447,-1.1392;.6989,1.768,1.1202;1.3895,-.47,1.403;2.189,.8394,-.4554;-3.7069,-2.7432,-.6435;-1.5349,.8074,-.0789;-2.5316,.4476,.8285;-1.2595,-.0122,-1.1736;1.4722,.6454,.6619;-2.9772,-1.5511,-.4533;-3.2526,-.7317,.6412;-1.9807,-1.1915,-1.3607;2.1268,-1.5028,.9446;2.9017,-.2336,-.8567;2.9095,-1.4418,-.1902;2.0709,-2.7684,1.7324;3.7169,-.072,-2.0956;-4.7142,-2.7133,-.7116;-3.2221,-3.6266,-.7116;-2.747,1.0879,1.6839;-.4809,.2688,-1.8827;-4.0313,-1.013,1.3502;-1.7656,-1.832,-2.216;3.4957,-2.2926,-.5375;2.0812,-2.5345,2.7969;1.1562,-3.3085,1.4879;2.9344,-3.387,1.4879;3.9766,-1.0543,-2.4903;3.1414,.4782,-2.84;4.6283,.4782,-1.8616; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 sulfamethazine opt 6-31G** 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4582 1.4579 1.7229 1.7458 1.4381 1.3417 1.3492 1.3416 1.3492 1.4106 1.01 1.01 1.3951 1.395 1.3949 1.09 1.3949 1.09 1.3947 1.3949 1.09 1.09 1.3799 1.4918 1.3799 1.4918 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.7939 108.0824 107.7449 109.547 108.6745 102.8132 118.077 114.5202 114.5163 119.9998 120.0001 120.0001 119.9925 120.0116 119.9959 120.0 120.0074 119.9927 119.993 120.0047 120.0023 116.0886 116.0925 127.819 120.0118 119.9812 120.007 120.0013 120.0055 119.9932 120.0028 120.001 119.9962 123.747 116.7122 119.5408 123.7569 116.7127 119.5304 115.6406 122.1805 122.1789 109.4713 109.4713 109.4711 109.471 109.4711 109.4714 109.4712 109.4712 109.4712 109.4713 109.4715 109.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 8 2 2 3 3 4 4 1 1 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 8 8 8 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 11 11 11 9 10 9 10 9 10 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 32 165.8083 -63.3782 52.0386 -24.0158 155.9827 -153.9556 26.0429 90.0002 -90.0012 -112.5017 67.475 179.9895 0.016 0.0039 179.9939 -179.9887 -0.0152 -0.0056 179.9689 56.7215 -123.2339 -123.2781 56.7665 -179.9942 0.0061 0.0072 -179.9924 179.9954 -0.0047 -0.006 179.9939 -0.0068 179.9932 179.9928 -0.0071 0.0043 -179.9957 -179.9956 0.0044 -179.9502 0.0498 0.0051 -179.9949 179.9515 -0.0485 -0.0039 179.9961 -0.0214 179.9784 179.9889 -0.0113 -40.4636 79.5364 -160.4635 139.5269 -100.4732 19.527 0.0223 -179.9775 -179.9516 0.0486 -161.8818 -41.8817 78.118 18.0939 138.094 -101.9064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 84 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00011 0.00169 0.00695 0.00822 0.01269 0.01367 0.01529 0.01924 0.01980 0.02033 0.02085 0.02136 0.02171 0.02192 0.02214 0.02238 0.02303 0.02364 0.02551 0.02770 0.03649 0.05900 0.06091 0.06463 0.06700 0.07002 0.12566 0.12857 0.14253 0.14718 0.15011 0.15175 0.15562 0.15886 0.15949 0.15977 0.16004 0.16025 0.16127 0.16220 0.16317 0.17428 0.20028 0.21008 0.21848 0.22435 0.23133 0.23228 0.23603 0.24358 0.24689 0.25112 0.25618 0.25768 0.27171 0.28400 0.30901 0.33237 0.33659 0.33927 0.34676 0.34687 0.34724 0.34807 0.34817 0.34826 0.34840 0.34926 0.35015 0.35189 0.35789 0.38423 0.41084 0.42243 0.44414 0.45636 0.45973 0.45990 0.46696 0.47029 0.47476 0.48976 0.49865 0.50668 0.53856 0.56905 0.59378 0.74049 0.88280 -8.64481851e-13 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 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 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 2.81233 2.81452 3.04987 3.39965 2.57889 2.57932 2.52310 2.56918 2.53034 2.62542 1.91143 1.91147 2.64434 2.63783 2.62631 2.05143 2.62981 2.04902 2.66472 2.66129 2.05354 2.05369 2.64619 2.85183 2.63793 2.85050 2.04855 2.06975 2.06926 2.06454 2.06452 2.06849 2.07052 1.99444 1.84122 1.84460 2.01125 1.86012 1.90459 2.12348 2.04879 2.05311 2.01601 2.01646 1.95196 2.09205 2.10545 2.08460 2.10153 2.09544 2.08619 2.10216 2.08011 2.10091 1.98740 2.13111 2.16460 2.10597 2.10944 2.06658 2.10571 2.09307 2.08440 2.10576 2.09239 2.08502 2.13113 2.03390 2.11815 2.12759 2.03236 2.12322 2.04114 2.12090 2.12115 1.92519 1.92614 1.95104 1.86662 1.89530 1.89722 1.95094 1.92577 1.92453 1.90098 1.89283 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2.66472 2.66129 2.05354 2.05369 2.64619 2.85183 2.63793 2.85050 2.04855 2.06975 2.06926 2.06454 2.06452 2.06849 2.07052 1.99444 1.84122 1.84460 2.01125 1.86012 1.90458 2.12348 2.04879 2.05311 2.01601 2.01646 1.95196 2.09205 2.10545 2.08460 2.10153 2.09544 2.08619 2.10216 2.08011 2.10091 1.98740 2.13111 2.16460 2.10597 2.10944 2.06658 2.10571 2.09307 2.08440 2.10576 2.09239 2.08502 2.13113 2.03390 2.11815 2.12759 2.03236 2.12322 2.04114 2.12090 2.12115 1.92519 1.92614 1.95104 1.86662 1.89530 1.89722 1.95094 1.92577 1.92453 1.90098 1.89283 1.86647 3.08490 -0.98116 1.11008 -1.06251 2.02866 3.09233 -0.09969 0.91009 -2.28193 3.08669 -0.06765 3.13086 0.00231 -0.00423 3.13625 -3.12625 0.00127 -0.00297 -3.13787 0.43564 -2.75945 2.76071 -0.43438 3.10030 -0.04829 0.00852 -3.14006 -3.09538 0.04879 -0.00400 3.14017 -0.00696 3.13570 3.14159 0.00107 -0.00211 -3.13984 3.13688 -0.00085 3.09022 -0.05244 0.00083 3.14136 -3.08559 0.05215 0.00369 3.14143 0.00263 -3.13948 -3.13781 0.00327 -1.05031 1.00849 3.12223 2.09018 -2.13420 -0.02046 0.00115 -3.13993 3.13570 -0.00538 -3.04978 -0.93158 1.12641 0.09849 2.21668 -2.00851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.106574e-13 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4882 1.4894 1.6139 1.799 1.3647 1.3649 1.3352 1.3596 1.339 1.3893 1.0115 1.0115 1.3993 1.3959 1.3898 1.0856 1.3916 1.0843 1.4101 1.4083 1.0867 1.0868 1.4003 1.5091 1.3959 1.5084 1.084 1.0953 1.095 1.0925 1.0925 1.0946 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.2729 105.4943 105.6877 115.2363 106.5768 109.1247 121.6666 117.3872 117.6345 115.5091 115.5347 111.8393 119.8656 120.6332 119.4388 120.4087 120.0601 119.53 120.4448 119.1817 120.3733 113.8696 122.1035 124.0225 120.663 120.8619 118.4062 120.6483 119.9243 119.4274 120.6513 119.8852 119.4631 122.1047 116.534 121.3612 121.9018 116.4457 121.6514 116.9488 121.5184 121.5328 110.3052 110.3596 111.7864 106.9493 108.5924 108.7027 111.7806 110.3385 110.2677 108.9179 108.4512 106.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 8 8 8 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 11 11 11 9 10 9 10 9 10 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 176.7514 -56.2166 63.6031 -60.8771 116.2338 177.1777 -5.7114 52.1446 -130.7445 176.8544 -3.8764 179.3852 0.1321 -0.2425 179.694 -179.121 0.0726 -0.1704 -179.7869 24.9605 -158.1046 158.177 -24.888 177.6339 -2.7668 0.4883 -179.9124 -177.3524 2.7952 -0.2292 179.9184 -0.3989 179.6626 179.9997 0.0611 -0.1208 -179.8995 179.7299 -0.0488 177.0567 -3.0044 0.0478 179.9867 -176.7914 2.9881 0.2112 179.9908 0.1504 -179.879 -179.7831 0.1875 -60.1778 57.7829 178.8914 119.7593 -122.28 -1.1716 0.0659 -179.9047 179.6625 -0.3081 -174.7395 -53.3761 64.5384 5.643 127.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 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0.91835 0.92702 0.93613 0.94321 0.94513 0.96175 0.98858 0.99084 0.99914 1.00241 1.02576 1.03552 1.04430 1.05481 1.06997 1.08824 1.10379 1.10789 1.14611 1.15366 1.16701 1.17955 1.18338 1.20859 1.22889 1.24215 1.25384 1.27008 1.27602 1.29013 1.29905 1.30403 1.32827 1.33685 1.35513 1.37521 1.40364 1.41018 1.41628 1.42823 1.44350 1.45012 1.46697 1.50104 1.50801 1.51368 1.53624 1.57209 1.60702 1.61548 1.69509 1.72135 1.72727 1.75235 1.75808 1.76285 1.76787 1.77244 1.77629 1.79280 1.81393 1.82003 1.82822 1.83238 1.84308 1.86040 1.86204 1.86799 1.87806 1.88321 1.91657 1.92331 1.93153 1.94492 1.96448 1.96660 1.97803 1.98033 2.00191 2.00927 2.04103 2.04306 2.04792 2.06371 2.07096 2.07693 2.07983 2.08810 2.10177 2.10534 2.11691 2.12471 2.15359 2.16078 2.16711 2.17312 2.18092 2.21483 2.22582 2.22799 2.24738 2.27537 2.30153 2.32669 2.33556 2.33788 2.34081 2.35209 2.35481 2.39575 2.40958 2.41145 2.43858 2.46054 2.47009 2.47670 2.48186 2.48765 2.49583 2.49978 2.51599 2.52876 2.54886 2.56392 2.59305 2.60287 2.60569 2.60887 2.62904 2.63666 2.66079 2.70024 2.71935 2.72542 2.73775 2.75320 2.75637 2.77216 2.77781 2.79098 2.83417 2.85094 2.86102 2.87024 2.87192 2.87715 2.91501 2.92662 2.99266 2.99755 3.06544 3.07153 3.08619 3.19273 3.19395 3.22213 3.25412 3.26015 3.27341 3.28539 3.30460 3.36239 3.42980 3.43391 3.45230 3.48508 3.50734 3.54978 3.65662 3.79001 3.83695 4.02062 4.05340 4.06716 4.12894 4.13470 4.15619 4.17888 4.21493 4.25066 4.26783 4.35457 4.39619 4.43823 4.44206 4.46781 4.55062 4.71139 4.80348 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 S O O N N N N 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 1.104924 -0.626072 -0.631682 -0.697919 -0.561762 -0.548304 -0.671678 -0.166210 -0.111231 -0.112276 0.540919 0.268399 -0.128325 -0.129263 0.291310 0.287064 -0.182149 -0.371111 -0.371612 0.282290 0.282219 0.109893 0.109949 0.099892 0.098390 0.086225 0.129626 0.128691 0.115094 0.115432 0.128122 0.131155 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7998 -12.6415 -8.0795 15.2618 -97.3534 -143.9589 -125.7748 9.0666 7.9606 -9.9479 25.0090 -21.5966 -3.4124 9.0666 7.9606 -9.9479 -85.2378 -64.8599 -102.3868 16.4838 -80.1324 -65.7965 -31.5715 -26.0246 -27.5004 0.5939 -3758.7336 -1874.2062 -1716.5680 503.9316 -369.1127 315.9144 -189.5838 -559.8995 -163.0176 -915.8362 -868.7204 -606.2548 -3.8611 -175.6010 119.1733 0 -1232.8713384 1.245E-9 3.191E-6 18.5935497,-16.0565075,-2.5370422,6.7407787,5.9184914,-7.396013 C01 [X(C12H13N4O2S1)] -1.1562528 -5.0040987 -3.0027964 0.000003908 0.000000517 0.000001218 0.000005224 0.000001428 0.000002285 0.000004702 0.000000094 0.000001870 0.000003060 -0.000001558 0.000000939 0.000001125 -0.000004374 -0.000000358 0.000000749 -0.000001866 -0.000000104 -0.000002588 0.000007460 0.000000411 0.000001942 0.000002717 0.000001072 0.000000661 0.000003084 0.000000906 0.000001708 0.000003692 0.000001372 0.000001270 -0.000002499 -0.000000085 -0.000001038 0.000005960 0.000000694 -0.000000716 0.000004888 0.000000683 0.000000102 0.000005165 0.000000989 -0.000000503 -0.000005308 -0.000001089 -0.000000748 -0.000003044 -0.000000737 -0.000001309 -0.000004903 -0.000001470 -0.000000916 -0.000007294 -0.000001782 -0.000001583 -0.000002347 -0.000001067 -0.000002984 0.000008213 0.000000416 -0.000002375 0.000008496 0.000000687 0.000000946 0.000002466 0.000000790 0.000002526 0.000003092 0.000001517 -0.000001663 0.000005341 0.000000359 -0.000000044 0.000006049 0.000001093 -0.000002527 -0.000005759 -0.000001969 0.000000258 -0.000008397 -0.000001372 -0.000001505 -0.000006814 -0.000001770 -0.000002225 -0.000008118 -0.000002283 -0.000002856 -0.000003238 -0.000001631 -0.000002137 -0.000000682 -0.000000965 -0.000000462 -0.000002459 -0.000000620 264.2189999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;2;3;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5239,1.8702,.6527;-1.4029,2.6548,1.5619;.1281,2.6773,-.4158;.4863,1.064,1.6193;2.2189,-.359,2.0731;1.4649,-.1263,-.1996;-4.2174,-1.9929,-2.0825;-1.6063,.6977,-.1781;-2.3174,-.2461,.5714;-1.792,.7571,-1.5603;1.4018,.1819,1.123;-3.388,-1.0755,-1.4495;-3.194,-1.125,-.0537;-2.6722,-.1164,-2.1918;3.1339,-1.2419,1.6658;2.3868,-1.0171,-.5864;3.2621,-1.6146,.3221;4.0316,-1.8224,2.7309;2.4365,-1.3355,-2.06;-4.9379,-2.4017,-1.5021;-4.5775,-1.7061,-2.9832;-2.1818,-.3002,1.6471;-1.2399,1.491,-2.1368;-3.738,-1.8585,.5353;-2.8085,-.0632,-3.2687;4.0072,-2.334,.0021;4.5999,-1.0266,3.2242;3.4346,-2.3154,3.5053;4.7357,-2.5478,2.3167;3.149,-2.1345,-2.2782;1.4466,-1.6352,-2.4181;2.7269,-.4465,-2.6308; Gaussian 16 GINC-DIZZY GMALLOCI sulfamethazine opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 264.2189999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;2;3;1;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5239,1.8702,.6527;-1.4029,2.6548,1.5619;.1281,2.6773,-.4158;.4863,1.064,1.6193;2.2189,-.359,2.0731;1.4649,-.1263,-.1996;-4.2174,-1.9929,-2.0825;-1.6063,.6977,-.1781;-2.3174,-.2461,.5714;-1.792,.7571,-1.5603;1.4018,.1819,1.123;-3.388,-1.0755,-1.4495;-3.194,-1.125,-.0537;-2.6722,-.1164,-2.1918;3.1339,-1.2419,1.6658;2.3868,-1.0171,-.5864;3.2621,-1.6146,.3221;4.0316,-1.8224,2.7309;2.4365,-1.3355,-2.06;-4.9379,-2.4017,-1.5021;-4.5775,-1.7061,-2.9832;-2.1818,-.3002,1.6471;-1.2399,1.491,-2.1368;-3.738,-1.8585,.5353;-2.8085,-.0632,-3.2687;4.0072,-2.334,.0021;4.5999,-1.0266,3.2242;3.4346,-2.3154,3.5053;4.7357,-2.5478,2.3167;3.149,-2.1345,-2.2782;1.4466,-1.6352,-2.4181;2.7269,-.4465,-2.6308; sulfamethazine opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4882 1.4894 1.6139 1.799 1.3647 1.3649 1.3352 1.3596 1.339 1.3893 1.0115 1.0115 1.3993 1.3959 1.3898 1.0856 1.3916 1.0843 1.4101 1.4083 1.0867 1.0868 1.4003 1.5091 1.3959 1.5084 1.084 1.0953 1.095 1.0925 1.0925 1.0946 1.0957 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 2 2 2 3 3 4 1 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.2729 105.4943 105.6877 115.2363 106.5768 109.1247 121.6666 117.3872 117.6345 115.5091 115.5347 111.8393 119.8656 120.6332 119.4388 120.4087 120.0601 119.53 120.4448 119.1817 120.3733 113.8696 122.1035 124.0225 120.663 120.8619 118.4062 120.6483 119.9243 119.4274 120.6513 119.8852 119.4631 122.1047 116.534 121.3612 121.9018 116.4457 121.6514 116.9488 121.5184 121.5328 110.3052 110.3596 111.7864 106.9493 108.5924 108.7027 111.7806 110.3385 110.2677 108.9179 108.4512 106.9411 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 2 3 8 2 2 3 3 4 4 1 1 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 8 8 8 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 11 11 11 9 10 9 10 9 10 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 32 176.7514 -56.2166 63.6031 -60.8771 116.2338 177.1777 -5.7114 52.1446 -130.7445 176.8544 -3.8764 179.3852 0.1321 -0.2425 179.694 -179.121 0.0726 -0.1704 -179.7869 24.9605 -158.1046 158.177 -24.888 177.6339 -2.7668 0.4883 -179.9124 -177.3524 2.7952 -0.2292 179.9184 -0.3989 179.6626 179.9997 0.0611 -0.1208 -179.8995 179.7299 -0.0488 177.0567 -3.0044 0.0478 179.9867 -176.7914 2.9881 0.2112 179.9908 0.1504 -179.879 -179.7831 0.1875 -60.1778 57.7829 178.8914 119.7593 -122.28 -1.1716 0.0659 -179.9047 179.6625 -0.3081 -174.7395 -53.3761 64.5384 5.643 127.0064 -115.0792 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. 0.00004 0.00014 0.00171 0.00621 0.00774 0.01121 0.01236 0.01459 0.01608 0.01706 0.01738 0.01924 0.02051 0.02159 0.02284 0.02449 0.02588 0.02749 0.02762 0.02797 0.02822 0.03772 0.05592 0.05605 0.05726 0.05737 0.07096 0.11063 0.11232 0.11342 0.11775 0.12194 0.12204 0.12565 0.12934 0.13221 0.13884 0.13991 0.14083 0.14105 0.14341 0.15024 0.16378 0.16886 0.17669 0.17805 0.18550 0.19619 0.19810 0.20162 0.20772 0.21330 0.21923 0.21930 0.24042 0.24409 0.26219 0.30069 0.30494 0.31110 0.31348 0.33004 0.33603 0.33624 0.34152 0.34211 0.34717 0.34775 0.35669 0.35826 0.36167 0.36233 0.36572 0.36720 0.37779 0.41672 0.43146 0.44713 0.46069 0.46178 0.46706 0.47065 0.47698 0.48114 0.49098 0.51182 0.51699 0.53484 0.56007 0.59467 Angle between quadratic step and forces= 87.36 degrees. 1 2 0.00000825 0.00000000 0.00000000 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 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 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 2.81233 2.81452 3.04987 3.39965 2.57889 2.57932 2.52310 2.56918 2.53034 2.62542 1.91143 1.91147 2.64434 2.63783 2.62631 2.05143 2.62981 2.04902 2.66472 2.66129 2.05354 2.05369 2.64619 2.85183 2.63793 2.85050 2.04855 2.06975 2.06926 2.06454 2.06452 2.06849 2.07052 1.99444 1.84122 1.84460 2.01125 1.86012 1.90459 2.12348 2.04879 2.05311 2.01601 2.01646 1.95196 2.09205 2.10545 2.08460 2.10153 2.09544 2.08619 2.10216 2.08011 2.10091 1.98740 2.13111 2.16460 2.10597 2.10944 2.06658 2.10571 2.09307 2.08440 2.10576 2.09239 2.08502 2.13113 2.03390 2.11815 2.12759 2.03236 2.12322 2.04114 2.12090 2.12115 1.92519 1.92614 1.95104 1.86662 1.89530 1.89722 1.95094 1.92577 1.92453 1.90098 1.89283 1.86647 3.08489 -0.98117 1.11008 -1.06251 2.02866 3.09233 -0.09968 0.91009 -2.28192 3.08669 -0.06766 3.13086 0.00231 -0.00423 3.13625 -3.12625 0.00127 -0.00297 -3.13787 0.43564 -2.75945 2.76071 -0.43438 3.10030 -0.04829 0.00852 -3.14006 -3.09538 0.04879 -0.00400 3.14017 -0.00696 3.13570 3.14159 0.00107 -0.00211 -3.13984 3.13688 -0.00085 3.09022 -0.05244 0.00083 3.14136 -3.08559 0.05215 0.00369 3.14143 0.00263 -3.13948 -3.13781 0.00327 -1.05030 1.00850 3.12224 2.09019 -2.13419 -0.02045 0.00115 -3.13993 3.13570 -0.00538 -3.04978 -0.93159 1.12641 0.09849 2.21668 -2.00851 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.81233 2.81452 3.04987 3.39965 2.57889 2.57933 2.52310 2.56918 2.53034 2.62542 1.91143 1.91147 2.64434 2.63783 2.62631 2.05143 2.62981 2.04902 2.66472 2.66129 2.05354 2.05369 2.64619 2.85183 2.63793 2.85050 2.04855 2.06975 2.06926 2.06454 2.06452 2.06849 2.07052 1.99444 1.84122 1.84460 2.01125 1.86012 1.90459 2.12348 2.04879 2.05311 2.01601 2.01646 1.95196 2.09205 2.10545 2.08460 2.10153 2.09544 2.08619 2.10216 2.08011 2.10091 1.98740 2.13111 2.16460 2.10597 2.10944 2.06658 2.10571 2.09307 2.08440 2.10576 2.09239 2.08502 2.13113 2.03390 2.11815 2.12759 2.03236 2.12322 2.04114 2.12090 2.12115 1.92519 1.92614 1.95104 1.86662 1.89529 1.89722 1.95094 1.92577 1.92453 1.90098 1.89283 1.86647 3.08489 -0.98116 1.11008 -1.06251 2.02866 3.09233 -0.09968 0.91009 -2.28192 3.08669 -0.06765 3.13086 0.00231 -0.00423 3.13625 -3.12625 0.00127 -0.00297 -3.13787 0.43564 -2.75945 2.76071 -0.43438 3.10030 -0.04829 0.00852 -3.14006 -3.09538 0.04879 -0.00400 3.14017 -0.00696 3.13570 3.14159 0.00107 -0.00211 -3.13984 3.13688 -0.00085 3.09022 -0.05244 0.00083 3.14136 -3.08559 0.05215 0.00369 3.14143 0.00263 -3.13948 -3.13780 0.00328 -1.05033 1.00847 3.12222 2.09016 -2.13422 -0.02048 0.00115 -3.13993 3.13570 -0.00538 -3.04979 -0.93160 1.12640 0.09848 2.21667 -2.00852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000046 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.744790e-13 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4882 1.4894 1.6139 1.799 1.3647 1.3649 1.3352 1.3596 1.339 1.3893 1.0115 1.0115 1.3993 1.3959 1.3898 1.0856 1.3916 1.0843 1.4101 1.4083 1.0867 1.0868 1.4003 1.5091 1.3959 1.5084 1.084 1.0953 1.095 1.0925 1.0925 1.0946 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.2729 105.4943 105.6877 115.2363 106.5768 109.1247 121.6666 117.3872 117.6345 115.5091 115.5347 111.8393 119.8656 120.6332 119.4388 120.4087 120.0601 119.53 120.4448 119.1817 120.3733 113.8696 122.1035 124.0225 120.663 120.8619 118.4062 120.6483 119.9243 119.4274 120.6513 119.8852 119.4631 122.1047 116.534 121.3612 121.9018 116.4457 121.6514 116.9488 121.5184 121.5328 110.3052 110.3596 111.7864 106.9493 108.5924 108.7027 111.7806 110.3385 110.2677 108.9179 108.4512 106.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 8 8 8 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 11 11 11 9 10 9 10 9 10 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 176.7514 -56.2166 63.6031 -60.8771 116.2338 177.1777 -5.7114 52.1446 -130.7445 176.8544 -3.8764 179.3852 0.1321 -0.2425 179.694 -179.121 0.0726 -0.1704 -179.7869 24.9605 -158.1046 158.177 -24.888 177.6339 -2.7668 0.4883 -179.9124 -177.3524 2.7952 -0.2292 179.9184 -0.3989 179.6626 179.9997 0.0611 -0.1208 -179.8995 179.7299 -0.0488 177.0567 -3.0044 0.0478 179.9867 -176.7914 2.9881 0.2112 179.9908 0.1504 -179.879 -179.7831 0.1875 -60.1778 57.7829 178.8914 119.7593 -122.28 -1.1716 0.0659 -179.9047 179.6625 -0.3081 -174.7395 -53.3761 64.5384 5.643 127.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 32 32 32 1.00e+00 60 F 0.000000 1.488220 0.000000 1.489381 2.501081 0.000000 1.613922 2.470390 2.621581 0.000000 3.809199 4.739366 4.448092 2.287550 0.000000 2.944109 4.365944 3.113562 2.383871 2.405820 0.000000 6.003839 6.542479 6.593337 6.721012 7.833578 6.270402 0.000000 1.799015 2.626619 2.642649 2.782751 4.562584 3.179931 4.205197 0.000000 2.775200 3.198883 3.937171 3.267236 4.779728 3.861897 3.701926 1.399324 0.000000 2.782817 3.674310 2.946802 3.923549 5.525821 3.638563 3.703793 1.395882 2.413847 0.000000 2.603775 3.764778 3.196436 1.364690 1.364920 1.359554 6.824987 3.317782 3.784118 4.210833 0.000000 4.615084 5.188863 5.245493 5.385587 6.660290 5.100362 1.389312 2.816921 2.432681 2.432745 5.580399 0.000000 4.074194 4.483856 5.062104 4.597219 5.865933 4.766933 2.432449 2.420403 1.389785 2.788923 4.920720 1.410108 0.000000 4.080748 4.835357 4.335977 5.088558 6.493953 4.591796 2.433270 2.419455 2.788863 1.391636 5.260646 1.408296 2.420975 0.000000 4.908284 5.981428 5.359889 3.511311 1.335166 2.740424 8.285895 5.443548 5.648540 6.218391 2.307008 7.229676 6.558394 7.061102 0.000000 4.282955 5.697290 4.333523 3.578787 2.744871 1.339000 6.841487 4.364883 4.905488 4.643084 2.308692 5.839211 5.607159 5.383493 2.383529 0.000000 5.156249 6.444117 5.365386 4.069723 2.393912 2.391049 7.865613 5.412813 5.750217 5.891697 2.707375 6.903079 6.485467 6.616663 1.400301 1.395933 0.000000 6.221556 7.137663 6.737034 4.704985 2.420824 4.248901 9.552239 6.826462 6.889012 7.680074 3.676842 8.548971 7.774953 8.490331 1.509125 3.789330 2.537299 0.000000 5.138030 6.616759 4.912768 4.806048 4.252476 2.422245 6.686397 4.901062 5.541705 4.744382 3.674923 5.862221 5.981001 5.253870 3.791654 1.508421 2.536503 5.072921 0.000000 6.509585 6.888559 7.255377 7.153673 8.256776 6.918771 1.011486 4.739029 3.976517 4.458525 7.331957 2.040505 2.601745 3.291138 8.748427 7.510428 8.437206 9.935120 7.471978 0.000000 6.514662 7.053632 6.924498 7.382259 8.577411 6.837719 1.011505 4.740751 4.458102 3.981385 7.495154 2.040798 3.291511 2.604545 9.016349 7.397316 8.508339 10.333534 7.084217 1.675548 0.000000 2.906562 3.057172 4.296163 2.996759 4.421704 4.091347 4.573662 2.158333 1.085573 3.399622 3.653670 3.412418 2.144108 3.874429 5.398559 5.135619 5.754929 6.488386 6.011958 4.682855 5.399561 0.000000 2.904760 3.880888 2.498129 4.155731 5.754061 3.699223 4.583233 2.144790 3.393054 1.084292 4.395281 3.416698 3.873169 2.153667 6.407708 4.674054 5.996564 7.903343 4.638004 5.406584 4.698676 4.291112 0.000000 4.924113 5.184252 6.035305 5.249774 6.332302 5.532694 2.664757 3.403992 2.149233 3.875609 5.561115 2.162185 1.086689 3.407056 6.991545 6.283259 7.007560 8.073999 6.718212 2.426071 3.620508 2.466944 4.959844 0.000000 4.932979 5.718176 4.926784 6.001513 7.341482 5.261685 2.667493 3.402324 3.875626 2.150546 6.088823 2.161005 3.407662 1.086767 7.813527 5.924167 7.221697 9.267055 5.530879 3.622626 2.431007 4.961195 2.481396 4.307818 0.000000 6.215287 7.522644 6.351067 5.153508 3.374569 3.373147 8.491598 6.382487 6.684608 6.754799 3.791422 7.640722 7.302211 7.372007 2.173277 2.169474 1.084048 2.776444 2.777861 9.070991 9.110649 6.719134 6.836523 7.778135 7.893650 0.000000 6.423273 7.235337 6.853221 4.885582 2.727662 4.728825 10.336387 7.284728 7.449574 8.181090 4.012985 9.254902 8.455730 9.112970 2.150404 4.406715 3.249297 1.095264 5.718277 10.733087 11.100406 7.000544 8.317618 8.800206 9.898057 3.527366 0.000000 6.428492 7.202773 7.157820 4.865110 2.712227 4.732605 9.480501 6.932281 6.780429 7.900439 4.005470 8.522561 7.617109 8.636245 2.150893 4.418730 3.263920 1.095005 5.738312 9.755973 10.327834 6.249600 8.256618 7.776568 9.483387 3.549668 1.760086 0.000000 7.067644 8.082043 7.483254 5.620450 3.344353 4.784737 9.990959 7.548459 7.621680 8.280371 4.471212 9.074489 8.397788 9.006427 2.166766 4.035916 2.649670 1.092507 5.090294 10.401103 10.748610 7.304288 8.476641 8.686332 9.710056 2.435856 1.776569 1.777587 0.000000 6.173953 7.642176 5.978964 5.701816 4.790786 3.345075 7.370371 5.919878 6.447257 5.769735 4.470700 6.673861 6.797122 6.161709 4.043803 2.166063 2.654212 5.095914 1.092495 8.128445 7.770370 6.869515 5.694393 7.444670 6.384614 2.444701 5.797385 5.793371 4.878699 0.000000 5.059659 6.508727 4.934129 4.950567 4.732471 2.683054 5.685172 4.447501 5.003355 4.116692 3.980408 4.962296 5.233101 4.395724 4.436234 2.149702 3.287138 5.764581 1.094598 6.495218 6.050890 5.610088 4.131486 5.970958 4.615250 3.592081 6.492311 6.284983 5.836908 1.779636 0.000000 5.168768 6.652185 4.628011 5.036391 4.732101 2.757891 7.135510 5.109007 5.978190 4.797377 4.030175 6.259647 6.492980 5.426989 4.388540 2.149621 3.220378 5.687191 1.095672 7.990366 7.420558 6.512872 4.442204 7.335754 5.585237 3.483464 6.174665 6.453293 5.738352 1.775315 1.759993 0.000000 0.5046934 0.2346856 0.1976179 1 -1232.87133840 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.07D-14 1.01D-09 XBig12= 2.19D+02 6.14D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.07D-14 1.01D-09 XBig12= 5.08D+01 1.04D+00. 96 vectors produced by pass 2 Test12= 2.07D-14 1.01D-09 XBig12= 3.42D-01 5.62D-02. 96 vectors produced by pass 3 Test12= 2.07D-14 1.01D-09 XBig12= 1.41D-03 4.31D-03. 96 vectors produced by pass 4 Test12= 2.07D-14 1.01D-09 XBig12= 3.18D-06 1.80D-04. 82 vectors produced by pass 5 Test12= 2.07D-14 1.01D-09 XBig12= 4.49D-09 6.42D-06. 20 vectors produced by pass 6 Test12= 2.07D-14 1.01D-09 XBig12= 5.39D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.07D-14 1.01D-09 XBig12= 6.03D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 585 with 99 vectors. Isotropic polarizability for W= 0.000000 237.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4808.900S 2018-04-26T17:14:29.000 -14.30263 -14.28580 -10.26298 -10.23331 -10.22548 -10.22495 -10.19611 -10.19495 -10.19249 -10.18629 -10.18527 -10.17722 -10.17700 -10.16972 -8.09825 -6.06313 -6.06211 -6.06206 -1.06490 -0.96483 -0.95042 -0.91866 -0.86708 -0.86363 -0.84017 -0.77018 -0.74632 -0.73548 -0.72575 -0.69004 -0.65158 -0.61478 -0.60637 -0.58121 -0.55628 -0.52370 -0.50861 -0.50536 -0.49736 -0.46070 -0.45338 -0.44041 -0.43351 -0.43151 -0.41982 -0.41708 -0.41168 -0.40184 -0.39609 -0.39090 -0.38331 -0.38084 -0.37801 -0.36184 -0.34197 -0.32678 -0.31577 -0.29871 -0.28575 -0.28306 -0.27733 -0.27037 -0.26579 -0.25333 -0.24076 -0.22511 -0.20739 -0.19507 -0.01437 -0.00294 0.00126 0.01724 0.08857 0.10253 0.11785 0.12640 0.12907 0.13115 0.13283 0.14155 0.14984 0.15396 0.16927 0.17032 0.17535 0.19029 0.19171 0.19583 0.20177 0.20801 0.21397 0.24211 0.24267 0.25274 0.28451 0.29868 0.31635 0.32223 0.32915 0.34213 0.35017 0.35752 0.38414 0.39395 0.40478 0.41749 0.43521 0.47836 0.49637 0.50904 0.51441 0.52493 0.53942 0.54508 0.55241 0.55574 0.56225 0.56586 0.57618 0.58636 0.58802 0.59297 0.59667 0.60062 0.61088 0.61531 0.62721 0.63844 0.65133 0.66039 0.66541 0.68509 0.68774 0.68921 0.69833 0.71013 0.71401 0.72669 0.74348 0.75427 0.77138 0.77675 0.78549 0.79248 0.81563 0.82738 0.82842 0.83045 0.83940 0.84856 0.85740 0.86056 0.86350 0.87437 0.88018 0.88550 0.89073 0.89895 0.90493 0.91505 0.91835 0.92702 0.93613 0.94321 0.94513 0.96175 0.98858 0.99084 0.99914 1.00241 1.02576 1.03552 1.04430 1.05481 1.06997 1.08824 1.10379 1.10789 1.14611 1.15366 1.16701 1.17955 1.18338 1.20859 1.22889 1.24215 1.25384 1.27008 1.27602 1.29013 1.29905 1.30403 1.32827 1.33685 1.35513 1.37521 1.40364 1.41018 1.41628 1.42823 1.44350 1.45012 1.46697 1.50104 1.50801 1.51368 1.53624 1.57209 1.60702 1.61548 1.69509 1.72135 1.72727 1.75235 1.75808 1.76285 1.76787 1.77244 1.77629 1.79280 1.81393 1.82003 1.82822 1.83238 1.84308 1.86040 1.86204 1.86799 1.87806 1.88321 1.91657 1.92331 1.93153 1.94492 1.96448 1.96660 1.97803 1.98033 2.00191 2.00927 2.04103 2.04306 2.04792 2.06371 2.07096 2.07693 2.07983 2.08810 2.10177 2.10534 2.11691 2.12471 2.15359 2.16078 2.16711 2.17312 2.18092 2.21483 2.22582 2.22799 2.24738 2.27537 2.30153 2.32669 2.33556 2.33788 2.34081 2.35209 2.35481 2.39575 2.40958 2.41145 2.43858 2.46054 2.47009 2.47670 2.48186 2.48765 2.49583 2.49978 2.51599 2.52876 2.54886 2.56392 2.59305 2.60287 2.60569 2.60887 2.62904 2.63666 2.66079 2.70024 2.71935 2.72542 2.73775 2.75320 2.75637 2.77216 2.77781 2.79098 2.83417 2.85094 2.86102 2.87024 2.87192 2.87715 2.91501 2.92662 2.99266 2.99755 3.06544 3.07153 3.08619 3.19273 3.19395 3.22213 3.25412 3.26015 3.27341 3.28539 3.30460 3.36239 3.42980 3.43391 3.45230 3.48508 3.50734 3.54978 3.65662 3.79001 3.83695 4.02062 4.05340 4.06716 4.12894 4.13470 4.15619 4.17888 4.21493 4.25066 4.26783 4.35457 4.39619 4.43823 4.44206 4.46781 4.55062 4.71139 4.80348 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 S O O N N N N 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 1.104924 -0.626072 -0.631682 -0.697918 -0.561762 -0.548304 -0.671678 -0.166210 -0.111231 -0.112276 0.540919 0.268399 -0.128326 -0.129262 0.291310 0.287064 -0.182149 -0.371112 -0.371612 0.282290 0.282219 0.109893 0.109948 0.099892 0.098390 0.086225 0.129626 0.128691 0.115094 0.115432 0.128122 0.131155 -1.00000 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 S O O N N N N C C C C C C C C C C C C 1.104924 -0.626072 -0.631682 -0.697918 -0.561762 -0.548304 -0.107170 -0.166210 -0.001338 -0.002328 0.540919 0.268399 -0.028434 -0.030872 0.291310 0.287064 -0.095924 0.002300 0.003097 -1.00000 245.529 -3.551 212.522 35.121 12.266 255.673 264.168 0.759 258.065 24.680 14.974 318.260 -15.5214 -4.0022 -0.0020 -0.0005 0.0006 12.3843 24.2414 25.9786 31.2290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2222 25.9118 30.5965 37.4965 44.6260 92.6638 103.8986 155.4907 165.2409 181.9799 220.9176 227.4960 251.4221 267.1902 294.9912 332.0129 341.5315 370.5536 380.6862 420.6847 433.9475 459.2795 508.1657 534.6599 539.9963 557.9923 565.3557 573.0569 579.8959 648.3066 655.5922 664.2631 706.5783 719.8822 807.5301 823.7320 824.3630 830.0266 839.4879 850.0997 944.7206 967.2041 971.0318 980.0363 1008.1414 1021.6347 1036.6890 1051.1664 1059.7368 1060.8413 1088.7094 1118.8367 1135.7538 1151.3199 1191.4888 1200.9189 1206.2299 1255.3534 1320.5132 1328.3469 1362.6199 1369.2499 1408.6474 1413.0399 1432.0049 1446.3916 1468.2887 1479.9817 1481.0547 1487.0211 1492.4129 1540.1052 1597.5607 1607.5042 1622.4623 1648.8896 1664.5392 3047.6544 3048.4883 3108.8393 3109.2759 3138.4426 3139.0606 3181.9341 3182.4059 3203.9710 3210.9283 3219.3357 3568.4938 3673.3125 1.0706 4.2624 3.1495 4.1177 1.0846 6.8701 6.2089 6.4609 3.2784 5.4452 6.6716 5.3745 6.4545 3.1890 7.2898 4.4942 1.0873 6.2815 4.6578 3.2528 4.0681 4.4591 2.3936 7.5338 5.2342 4.7056 3.4731 1.8310 5.5566 6.9649 5.7051 3.9974 6.5829 4.8791 8.6989 1.4908 1.2038 2.4567 2.2054 5.8248 1.2687 2.5821 1.3945 4.7642 2.7807 3.4390 1.4685 1.6473 6.5846 1.6138 1.4695 3.4182 5.1542 1.2001 1.6472 1.5481 3.3731 6.5804 2.8262 1.5909 3.5721 4.0637 1.2555 1.4825 3.5276 7.5260 2.9019 1.0489 1.0454 1.1940 1.1611 2.5303 5.7754 6.4172 6.3854 2.7072 1.4706 1.0371 1.0369 1.1003 1.1007 1.1029 1.1031 1.0897 1.0883 1.0934 1.0924 1.0920 1.0483 1.0991 0.0004 0.0017 0.0017 0.0034 0.0013 0.0348 0.0395 0.0920 0.0527 0.1062 0.1918 0.1639 0.2404 0.1341 0.3738 0.2919 0.0747 0.5082 0.3977 0.3392 0.4513 0.5542 0.3642 1.2689 0.8993 0.8632 0.6540 0.3543 1.1009 1.7247 1.4447 1.0392 1.9364 1.4897 3.3422 0.5960 0.4820 0.9972 0.9157 2.4801 0.6671 1.4232 0.7747 2.6960 1.6651 2.1148 0.9299 1.0724 4.3569 1.0700 1.0262 2.5210 3.9172 0.9373 1.3778 1.3155 2.8916 6.1099 2.9036 1.6539 3.9077 4.4889 1.4678 1.7441 4.2621 9.2765 3.6860 1.3537 1.3510 1.5556 1.5237 3.5360 8.6845 9.7702 9.9035 4.3367 2.4007 5.6755 5.6773 6.2654 6.2697 6.4002 6.4041 6.5001 6.4942 6.6131 6.6361 6.6684 7.8648 8.7381 0.7112 5.0300 0.1120 2.9877 0.7267 0.8469 2.5819 5.0627 0.3440 2.5896 4.3578 0.2813 2.9040 2.3688 1.7695 1.0875 34.9332 11.8269 4.7054 0.8414 1.6292 21.9566 208.2233 314.2485 39.3646 37.9088 6.5014 211.9813 270.4537 1.0758 63.8558 58.0365 65.1515 29.5352 52.2094 37.6270 9.9198 76.3734 32.7166 228.5643 0.2465 8.1434 1.8785 34.2587 77.5092 29.4788 1.6183 17.3117 484.1950 4.7909 19.2821 216.3379 310.4620 30.2909 37.3131 64.5489 235.9550 7.0565 128.3851 34.3134 219.0077 11.7999 9.6807 222.5699 86.9168 1207.5599 14.7696 13.5882 10.3090 86.5826 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