Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 12-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (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 252.20829999999984 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2817,1.7964,.4923;-.9297,2.6393,1.5198;.1954,2.4773,-.733;.8431,.9211,1.2748;2.589,-.5488,1.426;1.4043,-.3481,-.6669;-4.698,-1.9327,-1.2483;-1.5971,.6672,-.0467;-2.6236,.3402,.8406;-1.6002,.1276,-1.3338;-3.6448,-1.0866,-.8357;-3.6389,-.5313,.4529;-2.6174,-.7397,-1.726;1.606,.0115,.6416;3.3796,-1.4604,.8771;3.2519,-1.8697,-.4613;2.2211,-1.2636,-1.1733;4.4296,-2.0716,1.7798;-5.115,-2.4417,-.4781;-4.416,-2.5813,-1.9736;-2.62,.7864,1.8294;-.7941,.39,-2.0073;-4.4393,-.781,1.1474;-2.6195,-1.1566,-2.7318;3.9064,-2.6111,-.9084;2.0433,-1.5337,-2.218;4.6255,-1.4023,2.6201;4.0808,-3.0297,2.1869;5.363,-2.2666,1.2397; 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 NEW-compound 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 14 15 14 17 11 19 20 9 10 12 21 13 22 12 13 23 24 16 18 17 25 26 27 28 29 1.4786 1.4807 1.626 1.8155 1.3454 1.3768 1.3256 1.3719 1.3274 1.4125 1.0131 1.0131 1.3957 1.3956 1.3931 1.0848 1.3931 1.0827 1.4031 1.4031 1.0887 1.0888 1.4055 1.5136 1.3917 1.0854 1.0935 1.092 1.0979 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 14 14 11 11 19 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 27 27 28 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 3 4 8 4 8 8 14 15 17 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 5 6 6 16 18 18 17 25 25 16 26 26 27 28 29 28 29 29 117.0071 105.9986 104.0842 115.0195 105.892 108.0145 121.9816 118.0199 117.0178 112.6944 112.6529 109.7015 119.3329 121.0581 119.6084 120.3786 118.7274 120.89 120.1329 118.5737 121.2901 120.5605 120.5724 118.8084 120.4083 120.1155 119.4746 120.6568 119.9916 119.3515 114.3165 122.8722 122.7981 122.7088 116.3908 120.8907 115.321 122.4421 122.2359 124.1224 115.7698 120.1078 109.6262 110.6827 111.639 107.8537 109.6036 107.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 8 2 2 3 3 4 4 1 1 15 15 14 14 17 17 14 14 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 25 25 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 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 4 4 8 8 8 8 8 8 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 14 14 14 9 10 9 10 9 10 5 6 4 6 16 18 4 5 16 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 25 17 25 27 28 29 27 28 29 6 26 6 26 178.2185 -50.8516 67.1525 -27.5379 152.1695 -151.47 28.2374 84.8201 -95.4725 174.2749 -7.0161 179.6482 0.9381 0.0306 -178.8412 -179.597 -0.9966 0.0947 -179.8991 -29.1514 153.6665 -153.9357 28.8822 -179.5592 1.1656 0.7291 -178.5461 179.8384 0.4867 -0.455 -179.8067 -0.2523 -179.798 179.007 -0.5387 -0.2969 179.7833 179.0368 -0.883 -177.7228 1.8259 -0.4916 179.0571 177.997 -2.0826 0.7662 -179.3135 -0.8363 179.5359 177.986 -1.6419 -21.9899 96.8618 -143.6365 159.1163 -82.032 37.4697 0.7757 -179.2308 -179.5956 0.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00148 0.00686 0.01309 0.01412 0.01532 0.01703 0.01964 0.02023 0.02035 0.02064 0.02108 0.02128 0.02154 0.02165 0.02184 0.02223 0.02378 0.02394 0.03489 0.03818 0.06041 0.06857 0.07006 0.11791 0.13378 0.13605 0.14458 0.15075 0.15745 0.15910 0.15996 0.16004 0.16011 0.16021 0.16240 0.16303 0.18520 0.19686 0.21013 0.21734 0.22082 0.22908 0.23551 0.24345 0.24730 0.24947 0.25299 0.25934 0.26900 0.29559 0.30438 0.32493 0.33518 0.34100 0.34384 0.34530 0.34961 0.35149 0.35400 0.35489 0.36131 0.36934 0.37985 0.40501 0.42047 0.42789 0.43754 0.45015 0.45462 0.45535 0.45952 0.46334 0.47372 0.48729 0.51325 0.53998 0.58930 0.60717 0.77583 0.83167 -1.57960418e-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 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 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 2.81007 2.81282 3.06026 3.39822 2.57280 2.58047 2.52364 2.57715 2.51976 2.62400 1.91125 1.91121 2.64476 2.64082 2.62655 2.05026 2.62818 2.04623 2.66408 2.66264 2.05363 2.05388 2.64918 2.85160 2.62800 2.04779 2.06131 2.06946 2.06932 2.06445 2.00329 1.83603 1.83374 2.00461 1.86151 1.91718 2.12364 2.05848 2.03557 2.01776 2.01722 1.95405 2.08396 2.11362 2.08559 2.10169 2.08982 2.09159 2.10011 2.08103 2.10205 2.10649 2.10790 2.06750 2.10470 2.09359 2.08487 2.10676 2.09286 2.08357 1.99090 2.13205 2.16016 2.12817 2.03523 2.11978 2.02508 2.13089 2.12721 2.15889 2.02516 2.09914 1.92607 1.92593 1.95008 1.86716 1.89584 1.89647 3.11561 -0.94764 1.15027 -0.61314 2.53395 -2.74679 0.40030 1.35369 -1.78241 3.10017 -0.05327 3.13110 0.00158 -0.00242 3.13978 -3.12687 0.00171 -0.00432 3.13779 -0.43508 2.76194 -2.76620 0.43082 -3.13638 0.01920 -0.00019 -3.12780 3.14154 0.00072 0.00545 -3.13537 -0.00341 -3.13597 3.12418 -0.00839 -0.00714 3.13333 3.13367 -0.00905 -3.08566 0.04695 0.00176 3.13437 3.09088 -0.04960 0.00350 -3.13697 0.00006 -3.14073 3.14101 0.00023 -1.03855 1.02134 3.13334 2.10364 -2.11965 -0.00765 0.00351 -3.13862 -3.13889 0.00217 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 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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 -0.00000 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 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 2.81007 2.81282 3.06026 3.39822 2.57280 2.58047 2.52364 2.57715 2.51976 2.62400 1.91125 1.91121 2.64476 2.64082 2.62655 2.05026 2.62818 2.04623 2.66408 2.66264 2.05363 2.05388 2.64918 2.85160 2.62800 2.04779 2.06131 2.06946 2.06932 2.06445 2.00329 1.83603 1.83374 2.00461 1.86151 1.91718 2.12364 2.05848 2.03557 2.01776 2.01722 1.95405 2.08396 2.11362 2.08559 2.10169 2.08982 2.09159 2.10011 2.08103 2.10205 2.10649 2.10790 2.06750 2.10470 2.09359 2.08487 2.10676 2.09286 2.08357 1.99090 2.13206 2.16016 2.12817 2.03523 2.11978 2.02508 2.13089 2.12721 2.15889 2.02516 2.09914 1.92607 1.92593 1.95008 1.86716 1.89584 1.89647 3.11561 -0.94765 1.15027 -0.61314 2.53394 -2.74679 0.40030 1.35368 -1.78242 3.10017 -0.05327 3.13110 0.00158 -0.00242 3.13978 -3.12687 0.00171 -0.00432 3.13779 -0.43508 2.76194 -2.76620 0.43082 -3.13638 0.01920 -0.00019 -3.12780 3.14154 0.00072 0.00545 -3.13537 -0.00341 -3.13597 3.12418 -0.00839 -0.00714 3.13333 3.13367 -0.00905 -3.08566 0.04695 0.00176 3.13437 3.09088 -0.04960 0.00350 -3.13697 0.00006 -3.14072 3.14101 0.00023 -1.03859 1.02131 3.13330 2.10361 -2.11968 -0.00768 0.00351 -3.13862 -3.13889 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000057 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.471050e-12 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 14 15 14 17 11 19 20 9 10 12 21 13 22 12 13 23 24 16 18 17 25 26 27 28 29 1.487 1.4885 1.6194 1.7983 1.3615 1.3655 1.3355 1.3638 1.3334 1.3886 1.0114 1.0114 1.3995 1.3975 1.3899 1.0849 1.3908 1.0828 1.4098 1.409 1.0867 1.0869 1.4019 1.509 1.3907 1.0836 1.0908 1.0951 1.095 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 14 14 11 11 19 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 27 27 28 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 3 4 8 4 8 8 14 15 17 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 5 6 6 16 18 18 17 25 25 16 26 26 27 28 29 28 29 29 114.7801 105.1965 105.0656 114.8557 106.6566 109.8462 121.6756 117.9421 116.6298 115.6091 115.5784 111.9586 119.4024 121.1014 119.4955 120.4181 119.7378 119.8392 120.3272 119.2343 120.4385 120.6929 120.7739 118.4592 120.5904 119.9536 119.454 120.7083 119.912 119.3797 114.0702 122.1578 123.7683 121.9352 116.6102 121.4546 116.0286 122.0913 121.8801 123.6955 116.0329 120.2716 110.3559 110.3478 111.7313 106.9806 108.6236 108.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 15 15 14 14 17 17 14 14 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 25 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 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 4 4 4 8 8 8 8 8 8 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 14 14 14 9 10 9 10 9 10 5 6 4 6 16 18 4 5 16 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 25 17 25 27 28 29 27 28 29 6 26 6 178.5116 -54.296 65.9056 -35.1303 145.1846 -157.3794 22.9355 77.5604 -102.1247 177.6268 -3.0522 179.399 0.0905 -0.1385 179.8964 -179.1564 0.0978 -0.2476 179.7819 -24.9285 158.2474 -158.4919 24.6841 -179.7014 1.1003 -0.0111 -179.2095 179.9971 0.0413 0.3123 -179.6436 -0.1953 -179.6781 179.0023 -0.4805 -0.4092 179.5263 179.5461 -0.5184 -176.7953 2.69 0.1009 179.5863 177.0942 -2.8417 0.2005 -179.7353 0.0032 -179.9503 179.9667 0.0131 -59.5048 58.5185 179.5269 120.5299 -121.4468 -0.4384 0.2011 -179.8295 -179.8452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20829999999984 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3.43088 3.47351 3.51032 3.55190 3.72289 3.78880 3.83404 4.00481 4.05277 4.06675 4.11241 4.13250 4.15153 4.16580 4.19298 4.24806 4.26031 4.36605 4.42615 4.43931 4.44324 4.49814 4.69065 4.80666 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 S 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 1.106298 -0.631046 -0.632876 -0.677675 -0.555955 -0.498354 -0.671261 -0.186952 -0.109389 -0.086203 0.269940 -0.129870 -0.134122 0.539890 0.288408 -0.164886 0.095014 -0.370026 0.282394 0.282377 0.111174 0.109961 0.098682 0.097323 0.091927 0.098442 0.130579 0.130170 0.116037 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3638 -13.7433 -5.3437 15.1244 -102.1840 -128.3865 -118.7551 10.5060 -2.2399 -1.9100 14.2579 -11.9447 -2.3132 10.5060 -2.2399 -1.9100 10.1705 -71.0822 -68.1988 -5.4855 -84.3737 -11.4348 -12.3171 -27.6403 -34.9526 -8.7776 -4501.0587 -1692.4690 -975.5381 440.6737 -458.7302 341.2581 -103.7844 -407.8297 -92.0832 -819.9647 -917.6464 -438.6626 6.6938 -68.3582 109.0931 0 -1193.5470658 1.593E-9 4.037E-6 10.600401,-8.8805635,-1.7198375,7.8109525,-1.6653209,-1.4200138 C01 [X(C11H11N4O2S1)] -1.5177089 -5.5134989 -1.9384892 -0.000002722 0.000000647 -0.000004769 -0.000004773 0.000001814 -0.000006691 -0.000002163 -0.000001166 -0.000004994 -0.000002963 0.000003123 -0.000001688 -0.000001800 0.000005011 0.000002832 0.000000522 0.000000134 0.000001083 0.000002696 -0.000006413 -0.000003020 -0.000001189 -0.000001512 -0.000004000 -0.000001741 -0.000000764 -0.000004297 0.000000704 -0.000003976 -0.000003394 0.000001164 -0.000004623 -0.000003376 -0.000000565 -0.000002456 -0.000003881 0.000002085 -0.000005433 -0.000002981 -0.000001347 0.000002551 0.000000597 -0.000000186 0.000004624 0.000004821 0.000001415 0.000002435 0.000005832 0.000001979 0.000000178 0.000003535 -0.000000740 0.000007317 0.000007501 0.000002226 -0.000005559 -0.000002535 0.000003998 -0.000007747 -0.000001873 -0.000003271 0.000001045 -0.000004852 0.000001179 -0.000004435 -0.000003086 -0.000001080 -0.000001800 -0.000004177 0.000003425 -0.000007340 -0.000002436 0.000002725 0.000002210 0.000007856 0.000003232 -0.000001837 0.000003945 -0.000001930 0.000008543 0.000006889 -0.000001296 0.000008396 0.000007747 0.000000414 0.000007032 0.000009411 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2941,1.7775,.4643;-.9284,2.6509,1.4871;.1778,2.4872,-.7561;.8522,.9556,1.2598;2.5777,-.5358,1.4413;1.4464,-.3118,-.6717;-4.6913,-1.9307,-1.2481;-1.5956,.6544,-.0634;-2.5407,.2114,.869;-1.6747,.2119,-1.3866;-3.6443,-1.1113,-.8474;-3.5519,-.6617,.4855;-2.6881,-.6568,-1.7772;1.6277,.0258,.6372;3.3744,-1.4677,.9118;3.2544,-1.8736,-.4247;2.2571,-1.2483,-1.1652;4.4148,-2.0665,1.8262;-5.1199,-2.4817,-.5163;-4.5242,-2.4758,-2.0834;-2.4907,.5625,1.8943;-.9378,.5527,-2.1031;-4.2849,-.9967,1.2145;-2.7478,-.9906,-2.8098;3.8989,-2.6301,-.8567;2.1012,-1.5134,-2.2117;5.0839,-1.2864,2.2044;3.9366,-2.5274,2.6968;5.0148,-2.8232,1.3155; Gaussian 16 GINC-ART ANDREA NEW-compound 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 0 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2941,1.7775,.4643;-.9284,2.6509,1.4871;.1778,2.4872,-.7561;.8522,.9556,1.2598;2.5777,-.5358,1.4413;1.4464,-.3118,-.6717;-4.6913,-1.9307,-1.2481;-1.5956,.6544,-.0634;-2.5407,.2114,.869;-1.6747,.2119,-1.3866;-3.6443,-1.1113,-.8474;-3.5519,-.6617,.4855;-2.6881,-.6568,-1.7772;1.6277,.0258,.6371;3.3744,-1.4677,.9118;3.2544,-1.8736,-.4247;2.2571,-1.2483,-1.1652;4.4148,-2.0665,1.8262;-5.1199,-2.4817,-.5163;-4.5242,-2.4758,-2.0834;-2.4907,.5625,1.8943;-.9378,.5527,-2.1031;-4.2849,-.9967,1.2145;-2.7478,-.9906,-2.8098;3.8989,-2.6301,-.8567;2.1012,-1.5134,-2.2117;5.0839,-1.2864,2.2044;3.9366,-2.5274,2.6968;5.0148,-2.8232,1.3155; NEW-compound 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 14 15 14 17 11 19 20 9 10 12 21 13 22 12 13 23 24 16 18 17 25 26 27 28 29 1.487 1.4885 1.6194 1.7983 1.3615 1.3655 1.3355 1.3638 1.3334 1.3886 1.0114 1.0114 1.3995 1.3975 1.3899 1.0849 1.3908 1.0828 1.4098 1.409 1.0867 1.0869 1.4019 1.509 1.3907 1.0836 1.0908 1.0951 1.095 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 14 14 11 11 19 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 27 27 28 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 3 4 8 4 8 8 14 15 17 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 5 6 6 16 18 18 17 25 25 16 26 26 27 28 29 28 29 29 114.7801 105.1965 105.0656 114.8557 106.6566 109.8462 121.6756 117.9421 116.6298 115.6091 115.5784 111.9586 119.4024 121.1014 119.4955 120.4181 119.7378 119.8392 120.3272 119.2343 120.4385 120.6929 120.7739 118.4592 120.5904 119.9536 119.454 120.7083 119.912 119.3797 114.0702 122.1578 123.7683 121.9352 116.6102 121.4546 116.0286 122.0913 121.8801 123.6955 116.0329 120.2716 110.3559 110.3478 111.7313 106.9806 108.6236 108.6596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 8 2 2 3 3 4 4 1 1 15 15 14 14 17 17 14 14 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 25 25 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 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 4 4 8 8 8 8 8 8 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 14 14 14 9 10 9 10 9 10 5 6 4 6 16 18 4 5 16 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 25 17 25 27 28 29 27 28 29 6 26 6 26 178.5116 -54.296 65.9056 -35.1303 145.1846 -157.3794 22.9355 77.5604 -102.1247 177.6268 -3.0522 179.399 0.0905 -0.1385 179.8964 -179.1564 0.0978 -0.2476 179.7819 -24.9285 158.2474 -158.4919 24.6841 -179.7014 1.1003 -0.0111 -179.2095 179.9971 0.0413 0.3123 -179.6436 -0.1953 -179.6781 179.0023 -0.4805 -0.4092 179.5263 179.5461 -0.5184 -176.7953 2.69 0.1009 179.5863 177.0942 -2.8417 0.2005 -179.7353 0.0032 -179.9503 179.9667 0.0131 -59.5048 58.5185 179.5269 120.5299 -121.4468 -0.4384 0.2011 -179.8295 -179.8452 0.1241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00151 0.00638 0.00724 0.01094 0.01200 0.01428 0.01641 0.01690 0.01726 0.01901 0.02129 0.02198 0.02224 0.02550 0.02679 0.02727 0.02789 0.02820 0.03323 0.04014 0.05605 0.05744 0.07043 0.10864 0.11036 0.11295 0.11746 0.12225 0.12543 0.13081 0.13146 0.13187 0.14071 0.14144 0.14277 0.14865 0.16390 0.17410 0.17928 0.18183 0.18930 0.19790 0.19977 0.21042 0.21315 0.21857 0.22085 0.23383 0.24464 0.26020 0.30518 0.30868 0.31322 0.33312 0.33646 0.34201 0.34565 0.34791 0.35670 0.35800 0.36256 0.36492 0.36696 0.37034 0.37791 0.41708 0.43707 0.44592 0.46023 0.46191 0.46746 0.47114 0.47746 0.48339 0.49791 0.51215 0.52238 0.54004 0.56786 0.60572 Angle between quadratic step and forces= 87.28 degrees. 1 2 0.00001610 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 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 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 2.81007 2.81282 3.06026 3.39822 2.57280 2.58047 2.52364 2.57715 2.51976 2.62400 1.91125 1.91121 2.64476 2.64082 2.62655 2.05026 2.62818 2.04623 2.66408 2.66264 2.05363 2.05388 2.64918 2.85160 2.62800 2.04779 2.06131 2.06946 2.06932 2.06445 2.00329 1.83603 1.83374 2.00461 1.86151 1.91718 2.12364 2.05848 2.03557 2.01776 2.01722 1.95405 2.08396 2.11362 2.08559 2.10169 2.08982 2.09159 2.10011 2.08103 2.10205 2.10649 2.10790 2.06750 2.10470 2.09359 2.08487 2.10676 2.09286 2.08357 1.99090 2.13205 2.16016 2.12817 2.03523 2.11978 2.02508 2.13089 2.12721 2.15889 2.02516 2.09914 1.92607 1.92593 1.95008 1.86716 1.89584 1.89647 3.11561 -0.94764 1.15027 -0.61314 2.53395 -2.74679 0.40030 1.35369 -1.78241 3.10017 -0.05327 3.13110 0.00158 -0.00242 3.13978 -3.12687 0.00171 -0.00432 3.13779 -0.43508 2.76194 -2.76620 0.43082 -3.13638 0.01920 -0.00019 -3.12780 3.14154 0.00072 0.00545 -3.13537 -0.00341 -3.13597 3.12418 -0.00839 -0.00714 3.13333 3.13367 -0.00905 -3.08566 0.04695 0.00176 3.13437 3.09088 -0.04960 0.00350 -3.13697 0.00006 -3.14073 3.14101 0.00023 -1.03855 1.02134 3.13334 2.10364 -2.11965 -0.00765 0.00351 -3.13862 -3.13889 0.00217 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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2.10676 2.09286 2.08357 1.99090 2.13206 2.16016 2.12817 2.03523 2.11978 2.02508 2.13089 2.12721 2.15889 2.02516 2.09914 1.92607 1.92593 1.95008 1.86716 1.89584 1.89647 3.11561 -0.94765 1.15027 -0.61314 2.53394 -2.74679 0.40029 1.35368 -1.78242 3.10017 -0.05327 3.13110 0.00158 -0.00242 3.13978 -3.12687 0.00171 -0.00432 3.13778 -0.43508 2.76194 -2.76620 0.43082 -3.13638 0.01920 -0.00019 -3.12780 3.14154 0.00072 0.00545 -3.13537 -0.00341 -3.13597 3.12418 -0.00839 -0.00714 3.13333 3.13367 -0.00905 -3.08566 0.04695 0.00176 3.13437 3.09088 -0.04960 0.00350 -3.13697 0.00006 -3.14072 3.14101 0.00023 -1.03861 1.02129 3.13328 2.10359 -2.11970 -0.00771 0.00351 -3.13862 -3.13889 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000090 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.100680e-12 6-31G(d,p) (6D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.487024 0.000000 1.488481 2.506442 0.000000 1.619420 2.469058 2.620021 0.000000 3.814926 4.738189 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6.500319 3.676406 7.265532 4.913559 2.512967 0.000000 6.429454 7.222455 6.861049 4.881115 2.725118 4.738461 10.386960 7.316030 7.884223 7.798586 9.247957 8.827294 8.755135 4.015358 2.150818 3.256357 4.398412 1.095112 10.627654 10.588410 7.803088 7.628710 9.425375 9.303972 3.546826 5.333868 0.000000 6.435492 7.207395 7.155253 4.869272 2.718314 4.738892 9.505773 6.953249 7.266234 7.460882 8.487457 8.027995 8.209894 4.011523 2.150661 3.261381 4.401367 1.095039 9.609680 9.717936 7.176475 7.502416 8.493167 8.795760 3.555201 5.337681 1.760347 0.000000 7.076438 8.081903 7.475894 5.622260 3.344731 4.794799 10.078574 7.595548 8.154423 7.827048 9.087830 8.874102 8.578609 4.477696 2.165939 2.651227 4.029783 1.092458 10.304547 10.132403 8.254136 7.649664 9.477937 8.979644 2.449682 4.758806 1.776754 1.777095 0.000000 0.6039441 0.2462240 0.2063566 1 -1193.54706578 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.99D-14 1.11D-09 XBig12= 2.16D+02 7.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.99D-14 1.11D-09 XBig12= 4.34D+01 8.41D-01. 87 vectors produced by pass 2 Test12= 1.99D-14 1.11D-09 XBig12= 3.16D-01 6.16D-02. 87 vectors produced by pass 3 Test12= 1.99D-14 1.11D-09 XBig12= 1.32D-03 3.85D-03. 87 vectors produced by pass 4 Test12= 1.99D-14 1.11D-09 XBig12= 3.44D-06 1.69D-04. 80 vectors produced by pass 5 Test12= 1.99D-14 1.11D-09 XBig12= 4.86D-09 6.88D-06. 20 vectors produced by pass 6 Test12= 1.99D-14 1.11D-09 XBig12= 5.38D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 1.99D-14 1.11D-09 XBig12= 5.45D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 538 with 90 vectors. Isotropic polarizability for W= 0.000000 224.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2853S 2019-06-12T11:41:56.000 -14.30551 -14.28726 -10.26466 -10.23320 -10.22748 -10.21963 -10.19523 -10.19409 -10.19176 -10.18512 -10.18425 -10.17783 -10.17323 -8.09884 -6.06373 -6.06278 -6.06258 -1.06570 -0.96653 -0.95189 -0.91869 -0.86778 -0.86109 -0.83953 -0.76547 -0.74550 -0.73454 -0.70850 -0.65205 -0.61713 -0.61334 -0.60468 -0.55622 -0.52450 -0.50772 -0.50312 -0.49962 -0.46841 -0.45605 -0.43885 -0.43441 -0.42836 -0.41871 -0.41640 -0.41231 -0.39519 -0.39083 -0.38512 -0.37933 -0.37303 -0.34097 -0.32894 -0.31674 -0.30123 -0.29354 -0.28625 -0.28170 -0.27225 -0.26668 -0.25232 -0.24115 -0.22571 -0.21080 -0.19375 -0.01663 -0.00168 0.00002 0.01673 0.08755 0.10339 0.11935 0.12691 0.13110 0.13250 0.13747 0.14519 0.15398 0.16686 0.17558 0.17713 0.18847 0.19494 0.20097 0.20924 0.21607 0.23301 0.25244 0.27121 0.28928 0.31609 0.31975 0.32821 0.33983 0.34839 0.35596 0.37162 0.38905 0.39785 0.40489 0.43404 0.47513 0.50008 0.51645 0.52426 0.52701 0.54316 0.55121 0.55220 0.55669 0.57064 0.58016 0.58786 0.59195 0.59549 0.59711 0.60338 0.61107 0.62512 0.62920 0.64033 0.64560 0.65344 0.66317 0.67901 0.68040 0.69174 0.69841 0.70606 0.73291 0.73990 0.76535 0.77210 0.78078 0.80158 0.80348 0.80936 0.82292 0.82539 0.82956 0.83865 0.85421 0.86220 0.86424 0.87135 0.88265 0.89007 0.89092 0.90249 0.90756 0.91792 0.93643 0.94396 0.94861 0.96252 0.97824 0.98842 0.99821 1.00190 1.01343 1.03307 1.04199 1.05405 1.07509 1.08010 1.10736 1.12644 1.13220 1.14159 1.15789 1.18128 1.18575 1.19406 1.21579 1.23779 1.25177 1.27134 1.27211 1.29770 1.30465 1.31561 1.32347 1.34610 1.38282 1.39735 1.40535 1.41657 1.42342 1.43330 1.45105 1.45424 1.46942 1.50249 1.50782 1.52931 1.58863 1.61961 1.62188 1.66844 1.72217 1.74605 1.75708 1.75877 1.76871 1.77085 1.79744 1.80087 1.81173 1.82282 1.83884 1.84430 1.85222 1.86075 1.86866 1.87565 1.88675 1.90714 1.92389 1.93694 1.94533 1.96292 1.97115 1.97255 1.97658 1.98693 2.01661 2.04105 2.04199 2.07135 2.07538 2.07810 2.08210 2.08962 2.10494 2.11931 2.13438 2.14567 2.14919 2.17734 2.18317 2.19771 2.22331 2.24707 2.27309 2.28690 2.32880 2.33200 2.34142 2.34592 2.35351 2.35613 2.37416 2.41026 2.41187 2.41434 2.44560 2.45982 2.47408 2.47885 2.48930 2.49828 2.50381 2.51851 2.52314 2.53930 2.56715 2.57896 2.60242 2.60551 2.61601 2.63449 2.66062 2.66508 2.70109 2.70755 2.72432 2.73625 2.74961 2.76793 2.77031 2.77403 2.83371 2.86182 2.86478 2.87265 2.89772 2.90492 2.99401 2.99891 3.01384 3.06956 3.13797 3.19539 3.19818 3.24560 3.25698 3.27479 3.28602 3.28703 3.31773 3.36428 3.43088 3.47351 3.51032 3.55190 3.72289 3.78880 3.83404 4.00481 4.05277 4.06675 4.11241 4.13250 4.15153 4.16580 4.19298 4.24806 4.26031 4.36605 4.42615 4.43931 4.44324 4.49814 4.69065 4.80666 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 S 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 1.106299 -0.631047 -0.632876 -0.677674 -0.555955 -0.498354 -0.671261 -0.186952 -0.109389 -0.086203 0.269940 -0.129870 -0.134123 0.539890 0.288409 -0.164886 0.095013 -0.370026 0.282394 0.282377 0.111174 0.109961 0.098681 0.097324 0.091927 0.098442 0.130579 0.130170 0.116037 -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 S O O N N N N C C C C C C C C C C C 1.106299 -0.631047 -0.632876 -0.677674 -0.555955 -0.498354 -0.106491 -0.186952 0.001785 0.023758 0.269940 -0.031189 -0.036799 0.539890 0.288409 -0.072959 0.193456 0.006760 -1.00000 260.919 -3.855 193.150 12.814 32.810 218.245 280.007 0.951 233.043 6.211 41.877 286.397 -4.9415 -0.0031 -0.0022 -0.0019 7.0972 19.4920 24.1240 28.8944 32.6732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0082 28.6316 31.6930 52.8487 90.8075 127.8411 164.2966 169.6480 192.6366 226.7169 268.0448 283.3936 314.9397 344.8889 368.2528 381.1264 410.9409 417.7255 446.0398 454.0492 501.4529 534.4800 546.2469 553.5624 584.0687 635.8942 646.6001 655.3338 677.3077 717.0767 770.6793 806.6791 811.0443 823.7156 829.5197 833.9292 847.9530 946.8095 959.1819 970.7858 992.9747 1008.3551 1021.7138 1057.6747 1057.8089 1086.1486 1089.3578 1117.8119 1125.5097 1150.7558 1201.3609 1211.1301 1247.6174 1272.7512 1321.9934 1327.6749 1356.6250 1370.1655 1411.4109 1441.0010 1466.1047 1467.6399 1481.8170 1490.1515 1538.4280 1586.1867 1621.0678 1624.4772 1646.4694 1663.2983 3049.1003 3110.2684 3136.0318 3139.1695 3181.4216 3182.2140 3212.4096 3219.3777 3235.2873 3570.0675 3675.4241 4.3507 1.8649 1.5757 4.1691 6.6346 6.8081 6.6909 6.6222 4.4275 5.6623 5.8354 6.3201 7.3541 1.0824 5.9924 4.7366 3.9990 3.1306 4.6173 3.8610 2.4086 4.9617 5.6749 2.9067 2.8777 3.5983 6.9191 7.3485 9.0188 4.1781 8.9844 1.2326 7.4761 1.2828 1.7773 5.7297 4.6621 1.2678 1.3183 3.6051 1.4124 2.7551 3.4447 4.6527 1.6959 1.4541 3.9573 3.4525 1.4938 1.1981 1.1808 15.2146 6.7447 2.3814 2.9725 1.5007 2.5979 4.3742 1.2718 9.6298 2.3461 2.8991 1.0461 1.2020 2.5247 5.3535 6.3850 5.6187 2.6185 1.5044 1.0368 1.1008 1.0898 1.1028 1.0900 1.0892 1.0924 1.0940 1.0919 1.0482 1.0992 0.0015 0.0009 0.0009 0.0069 0.0322 0.0656 0.1064 0.1123 0.0968 0.1715 0.2470 0.2991 0.4298 0.0759 0.4788 0.4054 0.3979 0.3219 0.5412 0.4690 0.3568 0.8351 0.9977 0.5248 0.5784 0.8573 1.7044 1.8594 2.4377 1.2658 3.1440 0.4726 2.8974 0.5128 0.7205 2.3477 1.9750 0.6696 0.7146 2.0017 0.8205 1.6505 2.1187 3.0666 1.1180 1.0107 2.7669 2.5417 1.1149 0.9348 1.0041 13.1490 6.1855 2.2728 3.0608 1.5586 2.8170 4.8383 1.4927 11.7814 2.9712 3.6793 1.3534 1.5726 3.5206 7.9359 9.8858 8.7360 4.1822 2.4522 5.6794 6.2742 6.3147 6.4030 6.5001 6.4988 6.6420 6.6805 6.7340 7.8712 8.7489 2.2320 1.2801 0.6838 1.7987 4.2198 1.9898 0.7774 2.6088 1.4105 4.2488 10.2348 0.7064 1.6179 35.8427 22.9601 1.9744 3.9254 0.4879 1.2001 1.8679 127.6509 530.8411 25.0225 461.8394 51.7776 1.1850 7.0254 82.4146 57.3571 32.7503 183.8192 31.4554 27.1948 3.6258 85.2643 83.5440 70.9684 2.0107 0.6831 21.6989 0.1748 82.5312 20.8629 292.0038 46.0009 11.6943 358.9632 260.7844 46.0910 29.4648 18.5961 288.9035 38.9170 30.4798 141.8823 8.0062 24.9199 13.3781 31.8775 1511.0311 282.6015 20.3681 7.9863 20.4043 85.6833 278.1670 24.5071 452.5916 73.5329 290.4936 26.7603 21.4092 71.4069 26.1749 23.3700 28.0286 10.0241 15.8746 2.5978 48.4206 28.4959 0.01 0.06 -0.02 -0.00 0.06 -0.02 -0.01 0.06 -0.03 0.02 0.08 -0.02 -0.05 -0.00 0.00 -0.03 0.04 -0.01 0.12 -0.10 0.04 0.03 0.03 -0.01 0.16 -0.13 0.04 -0.06 0.15 -0.04 0.10 -0.06 0.02 0.19 -0.17 0.05 -0.03 0.11 -0.03 -0.02 0.04 -0.01 -0.10 -0.05 0.02 -0.12 -0.06 0.02 -0.08 -0.01 0.01 -0.14 -0.10 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