Gaussian 16 GINC-DIZZY GMALLOCI sulfameter opt 6-31G** ES64L-G16RevA.03 26-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (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 268.2076999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4467,-2.1155,-.1092;2.5035,-2.8113,.6155;1.139,-2.5307,-1.4723;-4.1069,1.1518,-.492;.0151,-2.1725,.8478;-1.6829,-1.557,-.6697;-1.3481,-.3195,1.3709;2.7801,3.6791,-.1394;1.8388,-.4142,-.1182;2.6658,.1161,.872;1.324,.4151,-1.1147;2.4635,2.3048,-.1312;2.978,1.4757,.8656;1.6364,1.7744,-1.1213;-1.0701,-1.2971,.4951;-3.0879,.3298,-.1606;-2.6956,-.7172,-.9692;-2.3711,.4822,1.0088;-4.4284,2.2059,.4219;3.7458,3.9748,-.1423;2.0411,4.3676,-.1423;3.068,-.5319,1.6507;.6775,.0009,-1.8884;3.624,1.8902,1.6395;1.2342,2.4222,-1.9002;-3.2211,-.8927,-1.9079;-2.6305,1.2904,1.6926;-4.3186,1.8459,1.4449;-3.7544,3.0468,.2583;-5.4569,2.5275,.2583; 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 sulfameter 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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 18 19 19 19 2 3 5 9 16 19 15 15 17 15 18 12 20 21 10 11 13 22 14 23 13 14 24 25 17 18 26 27 28 29 30 1.4581 1.4578 1.723 1.7459 1.3505 1.4317 1.4382 1.3416 1.3493 1.3416 1.3492 1.4103 1.01 1.01 1.3949 1.3949 1.395 1.09 1.3948 1.09 1.3949 1.3949 1.09 1.09 1.3798 1.38 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 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 2 2 2 3 3 5 16 1 15 15 12 12 20 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 5 5 6 4 4 17 6 6 16 7 7 16 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 17 18 20 21 21 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 7 7 17 18 18 16 26 26 16 27 27 28 29 30 29 30 30 118.8027 108.0809 107.7452 109.546 108.6703 102.8091 117.4474 118.0739 114.5181 114.5121 119.9998 120.0001 120.0001 119.9971 120.0082 119.9947 119.9977 119.9965 120.0058 120.0083 120.0016 119.9901 120.0367 119.968 119.9952 120.002 120.0028 119.9952 120.0021 119.9939 120.004 116.0829 116.0902 127.8269 122.1788 122.183 115.6383 123.7513 116.9239 119.3248 123.7534 116.9121 119.3346 109.4713 109.4713 109.4714 109.4708 109.4713 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 15 15 18 18 15 15 20 20 21 21 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 8 8 14 14 8 8 13 13 4 4 18 18 4 4 17 17 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 5 5 5 9 9 9 9 9 9 16 16 19 19 19 15 15 15 15 17 17 15 15 18 18 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 10 11 10 11 10 11 17 18 28 29 30 6 7 5 7 16 26 5 6 16 27 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 6 26 6 26 7 27 7 27 165.8046 -63.3725 52.037 -24.0083 156.0594 -153.9565 26.1112 90.0043 -89.928 -179.9997 0.0001 -37.8184 82.1812 -157.8187 67.5037 -112.5333 179.9925 0.0346 -0.011 179.989 -179.9878 -0.0299 0.0011 -179.9987 55.2973 -124.6422 -124.7032 55.3573 -179.935 0.0648 -0.0027 179.9971 179.9507 -0.0494 0.0184 -179.9817 -0.0186 179.9818 179.9816 -0.018 -0.0127 179.9871 179.9873 -0.0129 -179.9153 0.0844 0.0242 -179.9762 179.931 -0.0688 -0.0085 179.9917 179.9873 -0.0128 -0.0126 179.9874 -179.9819 0.0179 0.0179 -179.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00324 0.00596 0.00780 0.01366 0.01450 0.01729 0.01977 0.02052 0.02108 0.02113 0.02151 0.02180 0.02209 0.02300 0.02331 0.02366 0.02381 0.02393 0.02439 0.02574 0.02932 0.06222 0.10050 0.10494 0.11841 0.12842 0.14012 0.15752 0.15878 0.15970 0.15977 0.15995 0.16022 0.16048 0.16096 0.16224 0.16638 0.18917 0.21141 0.21508 0.22199 0.22868 0.23083 0.23364 0.23603 0.23976 0.24569 0.25092 0.25487 0.28243 0.28531 0.30792 0.34452 0.34721 0.34756 0.34808 0.34821 0.34832 0.34840 0.34849 0.34967 0.37396 0.38776 0.40905 0.41453 0.42069 0.42382 0.44073 0.45892 0.45991 0.46478 0.46634 0.46758 0.47716 0.49225 0.51678 0.52775 0.54755 0.55539 0.55749 0.63850 0.86450 0.91190 -7.94799787e-12 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 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 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 2.81115 2.81440 3.04755 3.39995 2.58752 2.69250 2.58197 2.57640 2.51198 2.57186 2.52290 2.62472 1.91138 1.91136 2.64502 2.63970 2.62622 2.05057 2.62899 2.04685 2.66438 2.66193 2.05366 2.05392 2.64079 2.64131 2.06056 2.05587 2.07287 2.07289 2.06065 2.00172 1.83981 1.83507 2.00724 1.85844 1.91379 2.04586 2.12714 2.05233 2.05806 2.01673 2.01678 1.95284 2.08390 2.11481 2.08448 2.10237 2.09090 2.08977 2.10110 2.08199 2.10005 2.10631 2.10875 2.06717 2.10474 2.09380 2.08463 2.10650 2.09269 2.08400 2.13666 1.99796 2.14849 2.05532 2.21332 2.01455 2.15140 2.05071 2.08108 2.14154 2.02667 2.11497 1.94681 1.94665 1.85236 1.90378 1.90655 1.90658 3.11203 -0.94845 1.14476 -0.70091 2.44214 -2.83188 0.31117 1.26943 -1.87070 -3.14095 0.00043 -1.06746 1.06616 3.14092 -0.05990 3.09471 -3.12484 0.00262 -0.00395 3.13817 3.12877 0.00029 -0.00201 3.14017 0.42991 -2.75940 2.75747 -0.43183 -3.13762 0.02237 0.00254 -3.12066 -3.14046 -0.00954 0.00259 3.13351 -0.00212 -3.13647 3.12109 -0.01326 -0.00817 3.13374 -3.13899 0.00292 3.09168 -0.05712 -0.00332 3.13107 -3.08648 0.05480 0.00845 -3.13346 -3.13944 0.00162 0.00234 -3.13979 -3.14060 0.00038 0.00078 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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-0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 2.81115 2.81440 3.04755 3.39995 2.58752 2.69250 2.58197 2.57640 2.51198 2.57186 2.52290 2.62472 1.91138 1.91136 2.64502 2.63970 2.62622 2.05057 2.62899 2.04685 2.66438 2.66193 2.05366 2.05392 2.64079 2.64131 2.06056 2.05587 2.07287 2.07289 2.06065 2.00172 1.83981 1.83507 2.00724 1.85844 1.91379 2.04586 2.12714 2.05233 2.05806 2.01673 2.01678 1.95283 2.08390 2.11481 2.08448 2.10236 2.09090 2.08977 2.10110 2.08199 2.10005 2.10631 2.10875 2.06717 2.10474 2.09380 2.08463 2.10650 2.09269 2.08400 2.13666 1.99796 2.14849 2.05532 2.21332 2.01455 2.15140 2.05071 2.08108 2.14154 2.02667 2.11497 1.94681 1.94665 1.85236 1.90378 1.90655 1.90658 3.11203 -0.94844 1.14477 -0.70091 2.44214 -2.83188 0.31117 1.26944 -1.87070 -3.14096 0.00042 -1.06746 1.06617 3.14092 -0.05992 3.09469 -3.12483 0.00262 -0.00395 3.13817 3.12877 0.00029 -0.00201 3.14016 0.42990 -2.75940 2.75747 -0.43184 -3.13762 0.02237 0.00254 -3.12066 -3.14046 -0.00953 0.00258 3.13352 -0.00212 -3.13647 3.12109 -0.01326 -0.00817 3.13374 -3.13899 0.00292 3.09168 -0.05712 -0.00332 3.13106 -3.08648 0.05480 0.00845 -3.13346 -3.13944 0.00161 0.00233 -3.13980 -3.14060 0.00039 0.00079 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000049 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.103375e-11 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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 18 19 19 19 2 3 5 9 16 19 15 15 17 15 18 12 20 21 10 11 13 22 14 23 13 14 24 25 17 18 26 27 28 29 30 1.4876 1.4893 1.6127 1.7992 1.3693 1.4248 1.3663 1.3634 1.3293 1.361 1.3351 1.3889 1.0115 1.0115 1.3997 1.3969 1.3897 1.0851 1.3912 1.0831 1.4099 1.4086 1.0868 1.0869 1.3974 1.3977 1.0904 1.0879 1.0969 1.0969 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 16 1 15 15 12 12 20 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 5 5 6 4 4 17 6 6 16 7 7 16 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 17 18 20 21 21 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 7 7 17 18 18 16 26 26 16 27 27 28 29 30 29 30 30 114.6901 105.4131 105.142 115.0065 106.4809 109.6519 117.2191 121.876 117.5896 117.9183 115.5498 115.5528 111.8892 119.3988 121.1696 119.4316 120.4567 119.7999 119.7351 120.384 119.289 120.3242 120.6826 120.8226 118.4401 120.5925 119.9657 119.4405 120.6933 119.9022 119.4045 122.4214 114.4747 123.0995 117.7612 126.8138 115.425 123.2661 117.4969 119.2371 122.7012 116.1198 121.179 111.5442 111.5346 106.1323 109.0786 109.2371 109.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 15 15 18 18 15 15 20 20 21 21 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 8 8 14 14 8 8 13 13 4 4 18 18 4 4 17 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 5 5 5 9 9 9 9 9 9 16 16 19 19 19 15 15 15 15 17 17 15 15 18 18 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 15 15 15 10 11 10 11 10 11 17 18 28 29 30 6 7 5 7 16 26 5 6 16 27 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 6 26 6 26 7 27 7 178.3063 -54.342 65.59 -40.1592 139.9243 -162.2549 17.8286 72.7332 -107.1833 -179.963 0.0249 -61.1609 61.0868 179.9614 -3.4322 177.3136 -179.0399 0.1499 -0.2264 179.8038 179.2654 0.0168 -0.1151 179.9182 24.6318 -158.1019 157.9916 -24.7421 -179.7724 1.2815 0.1455 -178.8006 -179.9353 -0.5464 0.1482 179.5371 -0.1216 -179.7064 178.8252 -0.7596 -0.468 179.55 -179.8506 0.1674 177.1402 -3.2729 -0.1901 179.3968 -176.8423 3.1397 0.4841 -179.5339 -179.8768 0.0926 0.1339 -179.8968 -179.9433 0.0217 0.0449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4467,-2.1155,-.1092;2.5035,-2.8113,.6155;1.139,-2.5307,-1.4723;-4.1069,1.1518,-.492;.0151,-2.1725,.8478;-1.6829,-1.557,-.6697;-1.3481,-.3195,1.3709;2.7801,3.6791,-.1394;1.8388,-.4142,-.1182;2.6658,.1161,.872;1.324,.4151,-1.1147;2.4635,2.3048,-.1312;2.978,1.4757,.8656;1.6364,1.7744,-1.1213;-1.0701,-1.2971,.4951;-3.0879,.3298,-.1606;-2.6956,-.7172,-.9692;-2.3711,.4822,1.0088;-4.4284,2.2059,.4219;3.7458,3.9748,-.1423;2.0411,4.3676,-.1423;3.068,-.5319,1.6507;.6775,.0009,-1.8884;3.624,1.8902,1.6395;1.2342,2.4222,-1.9002;-3.2211,-.8927,-1.9079;-2.6305,1.2904,1.6926;-4.3186,1.8459,1.4449;-3.7544,3.0468,.2583;-5.4569,2.5275,.2583; 0.000000 1.458134 0.000000 1.457776 2.509882 0.000000 6.454786 7.786534 6.483923 0.000000 1.722956 2.579566 2.602753 5.462318 0.000000 3.228077 4.555321 3.091177 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0.282141 0.282190 0.110276 0.108186 0.098657 0.097212 0.104893 0.109558 0.122907 0.122860 0.132634 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0740 14.4768 -2.5472 14.8448 -93.3061 -139.5475 -122.9075 22.7705 -7.3874 2.5825 25.2809 -20.9605 -4.3205 22.7705 -7.3874 2.5825 -63.8356 65.0533 -48.1867 7.0915 122.7815 13.4415 9.2773 34.6085 -31.3169 -22.3922 -4581.9011 -2084.1592 -770.5419 182.9084 47.5779 159.3874 131.1592 277.9933 149.7452 -1043.1428 -1012.0728 -457.5394 70.9319 14.2751 16.0167 0 -1268.742908 2.668E-9 1.995E-6 18.7957397,-15.5835902,-3.2121495,16.9293288,-5.4923188,1.9199949 C01 [X(C11H11N4O3S1)] -0.7678208 5.8443161 -0.8936474 0.000001804 0.000000642 -0.000001200 0.000002786 0.000001853 -0.000001420 0.000001803 0.000000914 -0.000000776 -0.000000595 -0.000003136 0.000002156 0.000002312 -0.000000073 0.000000231 0.000000267 -0.000000854 0.000000170 0.000002176 -0.000001986 0.000000510 -0.000002751 0.000002666 -0.000001683 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1734,-1.7945,.1277;2.1467,-2.5989,.914;.8508,-2.3484,-1.2166;-4.5029,1.3387,-.2495;-.0953,-1.5854,1.1011;-1.2434,-.1986,-.4742;-2.1914,-.823,1.635;3.8553,3.5091,-.7229;1.9874,-.2148,-.1531;2.7348,.3659,.8781;1.8853,.443,-1.3811;3.2721,2.2607,-.5483;3.3688,1.5877,.6868;2.5227,1.6634,-1.5808;-1.1845,-.8539,.7199;-3.4257,.5881,.1392;-2.3423,.5008,-.7391;-3.2837,-.1148,1.3389;-5.6007,1.4204,.6552;4.6331,3.7166,-.1105;4.0495,3.7698,-1.6806;2.8343,-.1492,1.828;1.3126,-.012,-2.18;3.951,2.029,1.4914;2.4441,2.1649,-2.5419;-2.3864,1.027,-1.6932;-4.0705,-.1113,2.0903;-6.0368,.4328,.8495;-5.3041,1.8752,1.6082;-6.3455,2.0531,.1714; Gaussian 16 GINC-DIZZY GMALLOCI sulfameter 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 0 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1734,-1.7945,.1277;2.1467,-2.5989,.914;.8508,-2.3484,-1.2167;-4.5029,1.3387,-.2495;-.0953,-1.5854,1.1011;-1.2434,-.1986,-.4742;-2.1914,-.823,1.635;3.8553,3.5091,-.7229;1.9874,-.2148,-.1531;2.7348,.3659,.8781;1.8853,.443,-1.3811;3.2721,2.2607,-.5483;3.3688,1.5877,.6868;2.5227,1.6634,-1.5808;-1.1845,-.8539,.7199;-3.4257,.5881,.1392;-2.3423,.5008,-.7391;-3.2837,-.1148,1.3389;-5.6007,1.4204,.6552;4.6331,3.7166,-.1105;4.0495,3.7698,-1.6806;2.8343,-.1492,1.828;1.3126,-.012,-2.18;3.951,2.029,1.4914;2.4441,2.1649,-2.5419;-2.3864,1.027,-1.6932;-4.0705,-.1113,2.0903;-6.0368,.4328,.8495;-5.3041,1.8752,1.6082;-6.3455,2.0531,.1714; sulfameter 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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 18 19 19 19 2 3 5 9 16 19 15 15 17 15 18 12 20 21 10 11 13 22 14 23 13 14 24 25 17 18 26 27 28 29 30 1.4876 1.4893 1.6127 1.7992 1.3693 1.4248 1.3663 1.3634 1.3293 1.361 1.3351 1.3889 1.0115 1.0115 1.3997 1.3969 1.3897 1.0851 1.3912 1.0831 1.4099 1.4086 1.0868 1.0869 1.3974 1.3977 1.0904 1.0879 1.0969 1.0969 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 16 1 15 15 12 12 20 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 5 5 6 4 4 17 6 6 16 7 7 16 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 17 18 20 21 21 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 7 7 17 18 18 16 26 26 16 27 27 28 29 30 29 30 30 114.6901 105.4131 105.142 115.0065 106.4809 109.6519 117.2191 121.876 117.5896 117.9183 115.5498 115.5528 111.8892 119.3988 121.1696 119.4316 120.4567 119.7999 119.7351 120.384 119.289 120.3242 120.6826 120.8226 118.4401 120.5925 119.9657 119.4405 120.6933 119.9022 119.4045 122.4214 114.4747 123.0995 117.7612 126.8138 115.425 123.2661 117.4969 119.2371 122.7012 116.1198 121.179 111.5442 111.5346 106.1323 109.0786 109.2371 109.239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 15 15 18 18 15 15 20 20 21 21 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 8 8 14 14 8 8 13 13 4 4 18 18 4 4 17 17 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 5 5 5 9 9 9 9 9 9 16 16 19 19 19 15 15 15 15 17 17 15 15 18 18 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 10 11 10 11 10 11 17 18 28 29 30 6 7 5 7 16 26 5 6 16 27 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 6 26 6 26 7 27 7 27 178.3063 -54.342 65.59 -40.1592 139.9243 -162.2549 17.8286 72.7332 -107.1833 -179.963 0.0249 -61.1609 61.0868 179.9614 -3.4322 177.3136 -179.0399 0.1499 -0.2264 179.8038 179.2654 0.0168 -0.1151 179.9182 24.6318 -158.1019 157.9916 -24.7421 -179.7724 1.2815 0.1455 -178.8006 -179.9353 -0.5464 0.1482 179.5371 -0.1216 -179.7064 178.8252 -0.7596 -0.468 179.55 -179.8506 0.1674 177.1402 -3.2729 -0.1901 179.3968 -176.8423 3.1397 0.4841 -179.5339 -179.8768 0.0926 0.1339 -179.8968 -179.9433 0.0217 0.0449 -179.9901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00298 0.00343 0.00604 0.00638 0.00941 0.01175 0.01458 0.01566 0.01638 0.01735 0.01940 0.02165 0.02245 0.02286 0.02383 0.02531 0.02740 0.02767 0.02819 0.03158 0.03530 0.03872 0.06608 0.08788 0.08803 0.11122 0.11340 0.11780 0.11897 0.12567 0.13060 0.13154 0.13205 0.13508 0.14047 0.14986 0.16369 0.17033 0.17606 0.17700 0.18150 0.18541 0.18960 0.19421 0.19861 0.20841 0.21298 0.21396 0.21504 0.22201 0.24033 0.25335 0.27903 0.30331 0.31350 0.32015 0.32929 0.33356 0.34056 0.34718 0.35043 0.35657 0.35738 0.35823 0.36385 0.37045 0.37498 0.37787 0.40157 0.41639 0.44369 0.44674 0.46020 0.46166 0.46723 0.47080 0.47772 0.48104 0.50214 0.51182 0.51863 0.53386 0.54532 0.59133 Angle between quadratic step and forces= 61.59 degrees. 1 2 0.00001247 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 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 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 2.81115 2.81440 3.04755 3.39995 2.58752 2.69250 2.58197 2.57640 2.51198 2.57186 2.52290 2.62472 1.91138 1.91136 2.64502 2.63970 2.62622 2.05057 2.62899 2.04685 2.66438 2.66193 2.05366 2.05392 2.64079 2.64131 2.06056 2.05587 2.07287 2.07289 2.06065 2.00172 1.83981 1.83507 2.00724 1.85844 1.91379 2.04586 2.12714 2.05233 2.05806 2.01673 2.01678 1.95284 2.08390 2.11481 2.08448 2.10237 2.09090 2.08977 2.10110 2.08199 2.10005 2.10631 2.10875 2.06717 2.10474 2.09380 2.08463 2.10650 2.09269 2.08400 2.13666 1.99796 2.14849 2.05532 2.21332 2.01455 2.15140 2.05071 2.08108 2.14154 2.02667 2.11497 1.94681 1.94665 1.85236 1.90378 1.90655 1.90658 3.11203 -0.94845 1.14476 -0.70091 2.44214 -2.83188 0.31117 1.26943 -1.87070 -3.14095 0.00043 -1.06746 1.06616 3.14092 -0.05990 3.09471 -3.12484 0.00262 -0.00395 3.13817 3.12877 0.00029 -0.00201 3.14017 0.42991 -2.75940 2.75747 -0.43183 -3.13762 0.02237 0.00254 -3.12066 -3.14046 -0.00954 0.00259 3.13351 -0.00212 -3.13647 3.12109 -0.01326 -0.00817 3.13374 -3.13899 0.00292 3.09168 -0.05712 -0.00332 3.13107 -3.08648 0.05480 0.00845 -3.13346 -3.13944 0.00162 0.00234 -3.13979 -3.14060 0.00038 0.00078 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 2.81115 2.81440 3.04755 3.39995 2.58752 2.69250 2.58197 2.57640 2.51198 2.57186 2.52290 2.62472 1.91138 1.91136 2.64502 2.63970 2.62622 2.05057 2.62899 2.04685 2.66438 2.66193 2.05366 2.05392 2.64079 2.64131 2.06056 2.05587 2.07287 2.07289 2.06065 2.00172 1.83981 1.83507 2.00724 1.85844 1.91379 2.04586 2.12714 2.05233 2.05806 2.01673 2.01678 1.95284 2.08390 2.11481 2.08448 2.10236 2.09090 2.08977 2.10110 2.08199 2.10005 2.10631 2.10875 2.06717 2.10474 2.09380 2.08463 2.10650 2.09269 2.08400 2.13666 1.99796 2.14849 2.05532 2.21332 2.01455 2.15140 2.05071 2.08108 2.14154 2.02667 2.11497 1.94681 1.94665 1.85236 1.90378 1.90655 1.90658 3.11203 -0.94845 1.14476 -0.70091 2.44214 -2.83188 0.31117 1.26943 -1.87070 -3.14096 0.00042 -1.06746 1.06616 3.14092 -0.05991 3.09469 -3.12482 0.00263 -0.00395 3.13817 3.12876 0.00028 -0.00201 3.14016 0.42990 -2.75940 2.75747 -0.43183 -3.13762 0.02237 0.00254 -3.12066 -3.14046 -0.00953 0.00259 3.13351 -0.00212 -3.13647 3.12109 -0.01326 -0.00817 3.13374 -3.13899 0.00292 3.09168 -0.05712 -0.00332 3.13106 -3.08648 0.05480 0.00845 -3.13346 -3.13945 0.00160 0.00233 -3.13981 -3.14060 0.00039 0.00079 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.634086e-11 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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 18 19 19 19 2 3 5 9 16 19 15 15 17 15 18 12 20 21 10 11 13 22 14 23 13 14 24 25 17 18 26 27 28 29 30 1.4876 1.4893 1.6127 1.7992 1.3693 1.4248 1.3663 1.3634 1.3293 1.361 1.3351 1.3889 1.0115 1.0115 1.3997 1.3969 1.3897 1.0851 1.3912 1.0831 1.4099 1.4086 1.0868 1.0869 1.3974 1.3977 1.0904 1.0879 1.0969 1.0969 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 16 1 15 15 12 12 20 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 5 5 6 4 4 17 6 6 16 7 7 16 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 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 19 19 19 19 19 19 3 5 9 5 9 9 19 15 17 18 20 21 21 10 11 11 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 6 7 7 17 18 18 16 26 26 16 27 27 28 29 30 29 30 30 114.6901 105.4131 105.142 115.0065 106.4809 109.6519 117.2191 121.876 117.5896 117.9183 115.5498 115.5528 111.8892 119.3988 121.1696 119.4316 120.4567 119.7999 119.7351 120.384 119.289 120.3242 120.6826 120.8226 118.4401 120.5925 119.9657 119.4405 120.6933 119.9022 119.4045 122.4214 114.4747 123.0995 117.7612 126.8138 115.425 123.2661 117.4969 119.2371 122.7012 116.1198 121.179 111.5442 111.5346 106.1323 109.0786 109.2371 109.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 19 19 16 16 16 1 1 17 17 15 15 18 18 15 15 20 20 21 21 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 8 8 14 14 8 8 13 13 4 4 18 18 4 4 17 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 5 5 5 9 9 9 9 9 9 16 16 19 19 19 15 15 15 15 17 17 15 15 18 18 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 15 15 15 10 11 10 11 10 11 17 18 28 29 30 6 7 5 7 16 26 5 6 16 27 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 6 26 6 26 7 27 7 178.3063 -54.342 65.59 -40.1592 139.9243 -162.2549 17.8286 72.7332 -107.1833 -179.963 0.0249 -61.1609 61.0868 179.9614 -3.4322 177.3136 -179.0399 0.1499 -0.2264 179.8038 179.2654 0.0168 -0.1151 179.9182 24.6318 -158.1019 157.9916 -24.7421 -179.7724 1.2815 0.1455 -178.8006 -179.9353 -0.5464 0.1482 179.5371 -0.1216 -179.7064 178.8252 -0.7596 -0.468 179.55 -179.8506 0.1674 177.1402 -3.2729 -0.1901 179.3968 -176.8423 3.1397 0.4841 -179.5339 -179.8768 0.0926 0.1339 -179.8968 -179.9433 0.0217 0.0449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 30 30 30 1.00e+00 60 F 0.000000 1.487594 0.000000 1.489317 2.506366 0.000000 6.494538 7.815141 6.572107 0.000000 1.612694 2.467577 2.617143 5.459086 0.000000 2.957968 4.379669 3.091648 3.610897 2.392293 0.000000 3.812767 4.742672 4.440028 3.683399 2.293433 2.395325 0.000000 6.003657 6.550269 6.601551 8.648440 6.699848 6.309163 7.803141 0.000000 1.799175 2.616908 2.641107 6.674382 2.790950 3.246771 4.585802 4.204827 0.000000 2.769207 3.022774 3.912139 7.389375 3.444811 4.239527 5.123822 3.701132 1.399683 0.000000 2.791022 3.819608 2.981487 6.549252 3.768151 3.320071 5.226793 3.703334 1.396868 2.414920 0.000000 4.615809 5.198104 5.249029 7.835192 5.371411 5.142255 6.642679 1.388943 2.816777 2.431805 2.433168 0.000000 4.070837 4.367230 5.045409 7.931161 4.715950 5.080485 6.134017 2.432210 2.421250 1.389734 2.790584 1.409930 0.000000 4.086152 4.953070 4.361453 7.158050 4.959992 4.344537 6.224655 2.432769 2.419198 2.788376 1.391201 1.408633 2.421537 0.000000 2.606690 3.765626 3.182164 4.093773 1.366320 1.363371 1.360970 6.820334 3.351374 4.107796 3.939550 5.583005 5.166743 5.037205 0.000000 5.179564 6.466015 5.361873 1.369256 4.091575 2.399526 2.398395 7.892322 5.480141 6.208653 5.526232 6.937604 6.889463 6.284759 2.727540 0.000000 4.287117 5.700224 4.306029 2.368595 3.576017 1.329281 2.722494 6.889130 4.427407 5.330165 4.276453 5.886792 5.985926 5.072283 2.303141 1.397443 0.000000 4.914632 5.986731 5.349219 2.474287 3.519245 2.730847 1.335059 8.267338 5.479115 6.055216 5.867576 7.223743 6.897787 6.738030 2.309996 1.397722 2.362972 0.000000 7.516738 8.731821 7.702564 1.424812 6.288341 4.783629 4.197202 9.781537 7.804283 8.404920 7.819353 8.993377 8.971155 8.429030 4.967839 2.385298 3.661562 2.862326 0.000000 6.511450 6.864244 7.232825 9.441471 7.206758 7.070685 8.380243 1.011456 4.738914 3.975985 4.458842 2.040594 2.601264 3.291112 7.444725 8.648385 7.706660 8.913816 10.516181 0.000000 6.519493 7.135389 6.919493 9.005715 7.320937 6.724468 8.428292 1.011450 4.739478 4.456762 3.980067 2.040621 3.290908 2.603474 7.384862 8.325488 7.240684 8.830830 10.203054 1.675971 0.000000 2.890835 2.703596 4.247443 7.769447 3.342676 4.682964 5.074281 4.575190 2.155505 1.085114 3.398512 3.412641 2.145870 3.873344 4.227913 6.525569 5.814599 6.137569 8.659567 4.683817 5.398731 0.000000 2.919218 4.118320 2.569031 6.274715 3.901730 3.078550 5.243085 4.581082 2.145888 3.393741 1.083149 3.415639 3.873686 2.151807 3.918365 5.309449 3.961983 5.789590 7.608148 5.404730 4.694894 4.289331 0.000000 4.918735 5.000622 6.008829 8.658904 5.439548 5.983955 6.773724 2.665108 3.405038 2.149679 3.877322 2.162218 1.086752 3.407667 5.939689 7.636805 6.849539 7.547180 9.607572 2.424757 3.619694 2.470785 4.960407 0.000000 4.941442 5.892834 4.966321 7.361972 5.812452 4.843396 6.918181 2.665934 3.402608 3.875248 2.150434 2.160774 3.407769 1.086886 5.737479 6.642923 5.378474 7.284550 8.688708 3.620979 2.427948 4.960177 2.479922 4.307748 0.000000 4.893648 6.363469 4.701025 2.580950 4.458905 2.072288 3.812797 6.786851 4.800436 5.768489 4.322716 5.903457 6.253103 4.951451 3.287106 2.151816 1.090399 3.361920 4.000166 7.681960 6.995994 6.406060 3.872874 7.162985 5.034715 0.000000 5.846585 6.798943 6.337153 2.786348 4.353558 3.817971 2.060295 9.156382 6.460769 6.928849 6.915878 8.154847 7.758829 7.752195 3.279984 2.170637 3.371493 1.087917 2.597539 9.759548 9.757915 6.909832 6.871876 8.323699 8.311261 4.294922 0.000000 7.580820 8.727353 7.710011 2.093123 6.280017 5.012834 4.120899 10.478113 8.112558 8.771959 8.230225 9.589104 9.477697 8.982582 5.021723 2.710497 4.022232 2.849440 1.096915 11.205034 10.921147 8.943874 7.961817 10.134949 9.296633 4.488234 2.387907 0.000000 7.590509 8.718638 7.981336 2.093015 6.274120 5.012677 4.119480 9.591581 7.786937 8.211881 7.916747 8.851542 8.726453 8.454198 5.020782 2.709839 4.021372 2.848629 1.096925 10.251460 10.094330 8.389237 7.854487 9.257122 8.794370 4.486848 2.387558 1.786913 0.000000 8.446231 9.711379 8.549091 2.020535 7.291654 5.614165 5.260322 10.342927 8.642114 9.262724 8.529297 9.646682 9.739098 9.048035 5.948731 3.266893 4.389129 3.929074 1.090447 11.107476 10.697314 9.584489 8.272876 10.380799 9.199480 4.494906 3.680006 1.783394 1.783423 0.000000 0.5158314 0.2088893 0.1680078 1 -1268.74290795 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.13D-14 1.08D-09 XBig12= 2.16D+02 7.44D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.13D-14 1.08D-09 XBig12= 4.04D+01 1.04D+00. 90 vectors produced by pass 2 Test12= 2.13D-14 1.08D-09 XBig12= 3.48D-01 6.75D-02. 90 vectors produced by pass 3 Test12= 2.13D-14 1.08D-09 XBig12= 2.44D-03 3.58D-03. 90 vectors produced by pass 4 Test12= 2.13D-14 1.08D-09 XBig12= 4.82D-06 2.00D-04. 80 vectors produced by pass 5 Test12= 2.13D-14 1.08D-09 XBig12= 5.59D-09 6.76D-06. 23 vectors produced by pass 6 Test12= 2.13D-14 1.08D-09 XBig12= 5.96D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.08D-09 XBig12= 6.09D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 556 with 93 vectors. Isotropic polarizability for W= 0.000000 230.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5251S 2018-04-26T13:34:20.000 -14.31706 -14.31483 -14.28534 -10.26409 -10.23778 -10.23501 -10.23296 -10.22187 -10.22173 -10.19481 -10.19402 -10.19177 -10.18524 -10.18423 -8.09780 -6.06271 -6.06175 -6.06155 -1.06459 -1.06016 -0.96971 -0.95057 -0.91848 -0.86723 -0.86247 -0.83926 -0.76487 -0.74546 -0.73534 -0.69994 -0.64432 -0.64199 -0.61342 -0.60738 -0.56625 -0.53283 -0.52292 -0.51525 -0.50757 -0.50383 -0.46437 -0.46175 -0.43910 -0.43628 -0.43539 -0.42375 -0.41877 -0.41622 -0.41203 -0.40412 -0.39286 -0.37988 -0.34865 -0.34491 -0.34084 -0.32937 -0.31404 -0.29997 -0.29761 -0.29308 -0.27260 -0.27228 -0.26500 -0.25232 -0.23940 -0.22780 -0.20758 -0.18410 -0.02359 -0.00137 0.00045 0.02119 0.08897 0.10229 0.10946 0.11504 0.12753 0.13282 0.13867 0.14703 0.15211 0.15650 0.16338 0.17569 0.17642 0.18494 0.18712 0.19163 0.20787 0.21348 0.24784 0.25182 0.25623 0.29018 0.31481 0.32382 0.33494 0.33917 0.35555 0.36316 0.36609 0.38080 0.39569 0.39905 0.41160 0.46304 0.50088 0.51041 0.51789 0.52681 0.53174 0.54307 0.55065 0.55632 0.56793 0.58287 0.58736 0.58831 0.59728 0.59963 0.60246 0.60852 0.61161 0.62166 0.62903 0.63819 0.64555 0.65765 0.66056 0.66935 0.68040 0.69941 0.70553 0.73139 0.73832 0.74699 0.76435 0.77946 0.79464 0.79757 0.80928 0.82214 0.82534 0.83216 0.83651 0.84018 0.84106 0.85801 0.86391 0.87083 0.88205 0.88370 0.88872 0.89992 0.90735 0.92256 0.93235 0.93558 0.94823 0.96700 0.97713 0.99231 1.00252 1.01009 1.01532 1.02172 1.03511 1.03993 1.05380 1.05750 1.07383 1.08143 1.09823 1.12227 1.14145 1.16410 1.18193 1.18321 1.19225 1.21010 1.23139 1.23692 1.25878 1.26776 1.28395 1.28597 1.29919 1.31312 1.31447 1.34171 1.35547 1.39102 1.40372 1.40465 1.42119 1.42627 1.43927 1.44347 1.45916 1.46360 1.48224 1.50766 1.52098 1.58365 1.58619 1.62771 1.64038 1.68086 1.72586 1.75304 1.75914 1.76746 1.77555 1.79293 1.80577 1.81711 1.83190 1.84374 1.84591 1.85228 1.85711 1.86337 1.87149 1.87558 1.88928 1.90687 1.91393 1.92244 1.93306 1.93968 1.96259 1.96789 1.97460 1.97847 1.98487 2.00264 2.02609 2.03808 2.04143 2.04390 2.05540 2.07036 2.08314 2.09691 2.10640 2.11811 2.13049 2.14229 2.17420 2.18041 2.19804 2.20811 2.24815 2.27504 2.28706 2.29598 2.32783 2.33372 2.33970 2.34440 2.35541 2.37722 2.38064 2.41044 2.41798 2.43442 2.47170 2.47343 2.47822 2.48671 2.49060 2.49767 2.50937 2.51622 2.52208 2.54252 2.56660 2.57089 2.59068 2.60368 2.61287 2.62537 2.66257 2.66997 2.68558 2.69097 2.70154 2.72465 2.74030 2.74260 2.75639 2.76837 2.77231 2.78810 2.84544 2.84982 2.86359 2.89185 2.90571 2.97754 2.99705 2.99856 3.06879 3.07182 3.14246 3.19028 3.19637 3.24171 3.25618 3.27489 3.28605 3.29349 3.36366 3.39593 3.40660 3.45172 3.50977 3.55081 3.64959 3.78757 3.83283 4.00792 4.04459 4.05264 4.07914 4.11786 4.13610 4.16311 4.18328 4.20709 4.25445 4.33692 4.41391 4.43579 4.44228 4.45479 4.54787 4.70272 4.80514 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 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.104138 -0.633395 -0.634588 -0.545444 -0.679073 -0.489967 -0.520903 -0.671505 -0.182652 -0.109875 -0.091215 0.269410 -0.129552 -0.133029 0.538345 0.301845 0.067578 0.059681 -0.091313 0.282141 0.282190 0.110276 0.108186 0.098657 0.097212 0.104893 0.109558 0.122907 0.122860 0.132634 -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 O N N N N C C C C C C C C C C C 1.104138 -0.633395 -0.634588 -0.545444 -0.679073 -0.489967 -0.520903 -0.107174 -0.182652 0.000401 0.016971 0.269410 -0.030895 -0.035816 0.538345 0.301845 0.172471 0.169239 0.287088 -1.00000 268.133 6.924 220.035 -0.560 -34.932 204.330 282.966 2.105 268.243 9.646 -48.578 276.190 -20.5657 -0.0025 -0.0016 -0.0008 5.4441 8.3289 23.0709 43.4076 49.7812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8482 43.2745 49.7511 59.7031 89.1443 99.8701 136.4821 163.1530 190.2063 229.1178 250.6625 271.6935 303.0905 344.4945 353.1542 359.1401 371.5964 398.1225 420.3496 428.5953 429.5141 471.1237 496.7517 526.1946 535.9460 557.1257 574.3671 615.4908 645.6715 648.5977 667.8525 716.0753 755.7339 800.6149 815.8566 825.6651 832.7433 844.9783 933.1966 950.3013 964.6049 967.3305 981.2674 1022.6486 1027.1037 1066.4121 1074.5370 1088.9910 1119.2421 1151.7786 1177.0955 1193.2404 1203.0762 1208.5680 1232.1979 1283.5984 1308.6540 1322.0831 1329.3463 1369.9210 1400.0383 1431.9125 1455.0225 1467.8482 1495.1828 1496.0017 1513.1245 1539.5248 1567.5599 1621.5831 1647.5170 1657.3897 1663.8886 3020.5527 3083.3242 3145.3424 3154.1115 3170.7951 3181.2270 3181.8187 3209.7985 3235.2130 3569.0647 3674.0518 5.4883 3.8434 4.6615 4.6016 5.8637 6.4796 6.4558 6.8824 4.5785 3.5480 1.2603 8.2372 8.7322 1.1113 5.1563 6.3571 4.8163 8.3753 3.2284 4.2065 4.4257 5.3529 2.5823 5.1525 2.9826 5.2777 1.8163 6.6835 7.5870 7.1610 8.1064 4.2981 9.9663 11.7522 9.3444 1.3604 1.7134 3.8915 1.5608 1.2504 1.3032 1.3479 9.8316 3.9398 4.1381 7.8546 4.7710 1.4559 3.5974 1.2022 1.2717 2.6288 1.1876 8.3645 2.4964 2.0474 2.3966 3.0198 1.5153 4.1755 4.1736 3.1509 2.6524 2.8786 1.2926 1.0455 1.0705 2.5142 6.7743 6.3655 2.7474 5.3971 1.4675 1.0342 1.1065 1.0905 1.1005 1.0901 1.0895 1.0895 1.0927 1.0914 1.0482 1.0992 0.0017 0.0042 0.0068 0.0097 0.0275 0.0381 0.0709 0.1079 0.0976 0.1097 0.0467 0.3583 0.4726 0.0777 0.3789 0.4831 0.3918 0.7821 0.3361 0.4553 0.4810 0.7000 0.3754 0.8405 0.5048 0.9652 0.3530 1.4918 1.8636 1.7749 2.1303 1.2985 3.3537 4.4383 3.6646 0.5464 0.7001 1.6370 0.8008 0.6653 0.7144 0.7431 5.5776 2.4276 2.5721 5.2629 3.2457 1.0172 2.6551 0.9396 1.0382 2.2052 1.0128 7.1984 2.2332 1.9875 2.4182 3.1099 1.5777 4.6169 4.8200 3.8064 3.3085 3.6542 1.7026 1.3786 1.4441 3.5109 9.8077 9.8620 4.3937 8.7349 2.3937 5.5592 6.1976 6.3564 6.4507 6.4576 6.4964 6.4990 6.6327 6.7301 7.8668 8.7418 4.7623 1.5121 2.7141 1.0328 1.7207 1.1569 0.9577 1.2065 11.9628 3.1706 0.2014 6.0944 1.8171 32.0866 4.5102 7.9844 2.4520 7.5972 0.1870 0.4674 0.2270 5.1075 166.0779 204.7554 231.4710 292.9439 197.5687 39.3088 25.0158 5.2831 109.1252 27.6594 164.9392 34.3780 201.7569 6.2944 20.6457 57.2000 26.2483 0.8758 0.1896 0.4442 134.7611 135.2047 78.2737 230.8474 555.0191 11.5518 257.2370 32.0300 1.6318 41.8165 18.3251 265.5619 0.0938 208.5242 362.5263 130.6262 9.2508 14.6156 202.1665 375.3403 1397.7984 17.0104 171.2669 8.4631 0.7351 87.5405 126.1629 16.1018 80.8509 38.7193 275.1628 87.8501 58.9105 50.1344 37.3308 52.2172 20.1906 30.6858 10.5797 3.1755 50.3359 28.1313 -0.03 0.07 0.00 -0.04 0.02 -0.03 -0.08 0.10 0.00 -0.13 -0.12 -0.01 -0.00 0.09 0.03 -0.03 0.09 0.05 -0.04 0.01 0.02 0.25 -0.08 -0.04 0.03 0.04 0.00 0.12 -0.03 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