Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 (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 240.19759999999985 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;4;5;6;7;2;3;1;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0705,-1.5505,1.4877;-3.5618,-2.1241,1.3291;-2.1327,-.2143,2.3745;-1.473,-1.1692,-.0763;1.2323,-5.7284,4.1502;-2.8665,.7471,-.4494;-1.3264,.0259,-2.0605;-1.0409,-2.7765,2.2554;-1.1549,-4.1292,1.865;-.123,-2.4251,3.2711;.5159,-4.7706,3.5265;-.3805,-5.1202,2.4975;.6518,-3.4181,3.9024;-1.8992,-.1316,-.838;-3.27,1.7702,-1.2478;-1.6851,1.0272,-2.9032;-2.679,1.9413,-2.5124;.8,-6.6108,4.3837;2.2009,-5.563,4.3837;-1.8454,-4.4103,1.0699;-.0119,-1.3825,3.5692;-.4754,-6.1614,2.1894;1.3584,-3.1392,4.6841;-4.0499,2.4383,-.8822;-1.187,1.0957,-3.8703;-2.9817,2.7569,-3.1692; 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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 2 3 4 8 14 11 18 19 14 15 14 16 9 10 12 20 13 21 12 13 22 23 17 24 17 25 26 1.6057 1.6049 1.7172 1.7755 1.3559 1.3489 1.01 1.01 1.3633 1.3591 1.3592 1.357 1.4125 1.4134 1.4077 1.09 1.4089 1.09 1.4088 1.4103 1.09 1.09 1.4064 1.09 1.4057 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 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 2 2 2 3 3 4 1 11 11 18 14 14 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 18 19 19 15 16 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 6 7 7 17 24 24 17 25 25 16 26 26 108.4249 108.2116 109.5522 109.383 111.0025 110.2027 124.9034 120.0005 119.9993 120.0002 121.9002 122.183 119.668 121.042 119.28 120.3734 119.983 119.6436 120.2575 120.0331 119.7093 119.9649 120.4341 119.6001 120.231 119.846 119.923 120.237 119.8325 119.9305 123.7894 117.4801 118.7294 119.6709 118.4797 121.8494 119.6111 118.4574 121.9315 117.9047 121.0697 121.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 8 2 2 3 3 4 4 1 1 18 18 19 19 15 15 14 14 16 16 14 14 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 5 5 13 13 5 5 12 12 6 6 24 24 7 7 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 16 16 16 16 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 15 15 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 14 14 14 9 10 9 10 9 10 6 7 12 13 12 13 4 7 17 24 4 6 17 25 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 16 26 16 26 15 26 15 26 71.0535 -46.8817 -169.1792 41.8456 -136.9957 161.5559 -17.2854 -77.1066 104.0521 0.026 -179.5818 -40.5601 139.0795 139.4407 -40.9197 -179.6208 -0.0175 -0.161 179.8398 179.6763 0.048 0.1014 -179.8987 -177.7006 2.2985 1.1613 -178.8397 177.7237 -2.2759 -1.1221 178.8784 -0.0057 179.9947 179.9952 -0.0044 -0.0707 179.9295 179.9288 -0.071 178.4498 -1.5506 -1.1929 178.8068 -178.4102 1.5896 1.2308 -178.7695 0.3013 -179.6991 -179.6995 0.3002 -0.2723 179.7281 179.7279 -0.2718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 26 1.00e+00 60 F Berny optimization. local minimum Step number 43 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00564 0.00724 0.01357 0.01429 0.01789 0.01871 0.01956 0.01959 0.01966 0.01990 0.02016 0.02027 0.02126 0.02140 0.02212 0.02297 0.02865 0.03497 0.04164 0.06925 0.12873 0.13659 0.14495 0.14763 0.15887 0.15980 0.15988 0.16003 0.16040 0.16087 0.16098 0.17098 0.18717 0.20628 0.21682 0.21929 0.22479 0.23064 0.23494 0.24059 0.24885 0.25289 0.26226 0.26572 0.29127 0.34778 0.34803 0.34813 0.34817 0.34834 0.34939 0.34976 0.38283 0.39683 0.40430 0.41792 0.42716 0.43306 0.43804 0.44224 0.45380 0.46006 0.46514 0.48123 0.49581 0.50280 0.51247 0.51977 0.52994 0.55619 0.59776 -1.28167689e-10 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 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 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 2.81915 2.81861 3.06861 3.38887 2.56659 2.62327 1.91126 1.91131 2.58098 2.51964 2.58729 2.51416 2.64121 2.64056 2.62742 2.05011 2.62773 2.04973 2.66383 2.66304 2.05342 2.05344 2.63177 2.06102 2.63883 2.06138 2.04692 2.00696 1.98915 1.85222 1.99315 1.84965 1.73876 2.09032 2.01836 2.01754 1.95451 2.04444 2.03970 2.09900 2.09653 2.08766 2.09983 2.08911 2.09422 2.10019 2.08712 2.09585 2.10734 2.10690 2.06761 2.10560 2.09341 2.08416 2.10544 2.09343 2.08431 2.12935 1.99694 2.15689 2.15584 2.02445 2.10289 2.16011 2.02424 2.09883 2.00937 2.13677 2.13705 1.17816 -1.17742 -3.14048 0.53473 -2.60765 2.67621 -0.46617 -1.53437 1.60643 0.01436 -3.12789 0.43447 -2.76349 2.76735 -0.43061 -3.13927 0.00304 -0.00131 3.14051 3.13982 -0.00244 0.00009 -3.14109 3.13282 -0.01648 -0.00799 3.12589 -3.13271 0.01634 0.00810 -3.12604 0.00158 3.13840 -3.13228 0.00453 -0.00180 -3.13889 3.13231 -0.00478 3.09113 -0.04571 0.00466 -3.13217 -3.09104 0.04608 -0.00456 3.13256 -0.00078 3.14117 3.14057 -0.00066 0.00143 -3.14053 -3.14060 0.00063 -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 0.00000 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 -0.00000 -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 0.00000 -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 0.00000 -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 -0.00000 0.00003 0.00004 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -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 0.00000 -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 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 2.81915 2.81861 3.06859 3.38887 2.56659 2.62328 1.91127 1.91131 2.58098 2.51964 2.58729 2.51416 2.64122 2.64056 2.62742 2.05011 2.62773 2.04973 2.66383 2.66303 2.05342 2.05344 2.63177 2.06102 2.63883 2.06138 2.04692 2.00695 1.98915 1.85221 1.99315 1.84964 1.73876 2.09033 2.01836 2.01753 1.95451 2.04444 2.03970 2.09900 2.09653 2.08766 2.09984 2.08911 2.09422 2.10019 2.08712 2.09585 2.10734 2.10690 2.06761 2.10560 2.09341 2.08417 2.10544 2.09343 2.08432 2.12935 1.99695 2.15689 2.15584 2.02445 2.10289 2.16011 2.02425 2.09883 2.00937 2.13677 2.13705 1.17815 -1.17743 -3.14048 0.53476 -2.60761 2.67623 -0.46615 -1.53436 1.60645 0.01436 -3.12788 0.43448 -2.76348 2.76736 -0.43061 -3.13929 0.00302 -0.00130 3.14051 3.13983 -0.00243 0.00010 -3.14109 3.13281 -0.01649 -0.00800 3.12588 -3.13270 0.01633 0.00811 -3.12603 0.00158 3.13840 -3.13228 0.00454 -0.00180 -3.13889 3.13231 -0.00478 3.09114 -0.04571 0.00467 -3.13217 -3.09104 0.04607 -0.00456 3.13255 -0.00077 3.14118 3.14058 -0.00065 0.00141 -3.14054 -3.14060 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000057 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.712537e-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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 2 3 4 8 14 11 18 19 14 15 14 16 9 10 12 20 13 21 12 13 22 23 17 24 17 25 26 1.4918 1.4915 1.6238 1.7933 1.3582 1.3882 1.0114 1.0114 1.3658 1.3333 1.3691 1.3304 1.3977 1.3973 1.3904 1.0849 1.3905 1.0847 1.4096 1.4092 1.0866 1.0866 1.3927 1.0906 1.3964 1.0908 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 18 14 14 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 18 19 19 15 16 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 6 7 7 17 24 24 17 25 25 16 26 26 114.9903 113.9697 106.1243 114.1989 105.9771 99.6234 119.7664 115.6435 115.5964 111.9854 117.1378 116.8664 120.2639 120.1221 119.6141 120.3117 119.6971 119.9897 120.332 119.583 120.0836 120.7418 120.7162 118.4654 120.6421 119.9436 119.4138 120.6326 119.9445 119.4224 122.0027 114.4164 123.5809 123.5208 115.9926 120.4866 123.7653 115.9807 120.254 115.1286 122.4277 122.4437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 18 18 19 19 15 15 14 14 16 16 14 14 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 5 5 13 13 5 5 12 12 6 6 24 24 7 7 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 16 16 16 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 15 15 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 14 14 14 9 10 9 10 9 10 6 7 12 13 12 13 4 7 17 24 4 6 17 25 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 16 26 16 26 15 26 15 67.5035 -67.4615 -179.9361 30.6379 -149.4072 153.3356 -26.7096 -87.9132 92.0417 0.8229 -179.2147 24.8935 -158.3362 158.5576 -24.6721 -179.867 0.174 -0.0752 179.938 179.8982 -0.14 0.0053 -179.971 179.4971 -0.9445 -0.458 179.1004 -179.491 0.936 0.4642 -179.1089 0.0906 179.8168 -179.4665 0.2597 -0.1029 -179.845 179.468 -0.2742 177.1089 -2.6188 0.2673 -179.4604 -177.1036 2.6399 -0.2611 179.4824 -0.0448 179.976 179.9414 -0.0378 0.0818 -179.9391 -179.9428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19759999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;4;5;6;7;2;3;1;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0705,-1.5505,1.4877;-3.5618,-2.1241,1.3291;-2.1327,-.2143,2.3745;-1.473,-1.1692,-.0763;1.2323,-5.7284,4.1502;-2.8665,.7471,-.4494;-1.3264,.0259,-2.0605;-1.0409,-2.7765,2.2554;-1.1549,-4.1292,1.865;-.123,-2.4251,3.2711;.5159,-4.7706,3.5265;-.3805,-5.1202,2.4975;.6518,-3.4181,3.9024;-1.8992,-.1316,-.838;-3.27,1.7702,-1.2478;-1.6851,1.0272,-2.9032;-2.679,1.9413,-2.5124;.8,-6.6108,4.3837;2.2009,-5.563,4.3837;-1.8454,-4.4103,1.0699;-.0119,-1.3825,3.5692;-.4754,-6.1614,2.1894;1.3584,-3.1392,4.6841;-4.0499,2.4383,-.8822;-1.187,1.0957,-3.8703;-2.9817,2.7569,-3.1692; 0.000000 1.605659 0.000000 1.604897 2.604374 0.000000 1.717182 2.692630 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-0.40675 -0.39867 -0.39252 -0.37970 -0.34303 -0.33001 -0.31957 -0.31478 -0.30047 -0.29860 -0.27889 -0.27279 -0.26532 -0.25430 -0.25413 -0.22788 -0.20630 -0.19519 -0.01802 -0.00452 0.00028 0.01245 0.08811 0.10231 0.11388 0.12752 0.12988 0.13463 0.14229 0.15540 0.16770 0.17489 0.17893 0.18529 0.18969 0.20653 0.21556 0.24008 0.24957 0.27326 0.31045 0.31612 0.33503 0.34297 0.34613 0.35123 0.36488 0.38384 0.40150 0.42343 0.42976 0.44950 0.49167 0.52213 0.52352 0.53174 0.54268 0.55413 0.56024 0.57032 0.57730 0.58726 0.59149 0.59485 0.60119 0.60127 0.60720 0.62347 0.63424 0.63843 0.64498 0.64532 0.65825 0.66666 0.67608 0.69184 0.69603 0.72611 0.76929 0.77465 0.77987 0.78279 0.79873 0.81230 0.81782 0.82256 0.82872 0.83088 0.84493 0.84846 0.85473 0.87612 0.88108 0.88841 0.89018 0.89732 0.90566 0.91538 0.93272 0.95726 0.95976 0.96756 0.97537 0.98753 1.00184 1.00344 1.04093 1.05679 1.06837 1.07377 1.09847 1.11761 1.11849 1.12693 1.15363 1.16373 1.18429 1.18805 1.20751 1.23699 1.24925 1.26828 1.28857 1.29510 1.32963 1.33206 1.33949 1.38591 1.40161 1.40503 1.41975 1.42480 1.43032 1.43606 1.44458 1.46441 1.50144 1.50961 1.55287 1.56950 1.57202 1.62449 1.64222 1.73957 1.75327 1.76240 1.76372 1.78595 1.78733 1.79871 1.80950 1.81854 1.83518 1.84281 1.85184 1.86195 1.86674 1.88266 1.89576 1.92971 1.93333 1.94918 1.95528 1.95849 1.96628 1.96890 1.97588 2.02834 2.03854 2.05227 2.07420 2.07927 2.09279 2.10216 2.11482 2.11734 2.14841 2.17673 2.19521 2.22166 2.25038 2.27169 2.27809 2.31731 2.33024 2.33699 2.35017 2.35135 2.36037 2.36086 2.39494 2.40823 2.41061 2.42685 2.44780 2.46945 2.47613 2.48502 2.49619 2.50043 2.51030 2.51780 2.51875 2.55095 2.57173 2.57435 2.58399 2.60079 2.62768 2.65686 2.69504 2.70519 2.70740 2.73328 2.73904 2.75164 2.76648 2.76751 2.85399 2.86208 2.86333 2.88298 2.99111 2.99166 2.99705 3.06751 3.12885 3.19342 3.22641 3.25303 3.27130 3.27155 3.27830 3.28575 3.36142 3.38919 3.50663 3.55115 3.76756 3.79674 3.87830 3.95983 4.03347 4.04910 4.08872 4.10577 4.13623 4.15858 4.19755 4.23411 4.29909 4.35718 4.38474 4.43417 4.44034 4.66115 4.80668 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 S O O N N N N C C C C C C C C C C H H H H H H H H H 1.102856 -0.626384 -0.625407 -0.677482 -0.671134 -0.501356 -0.508294 -0.176215 -0.106526 -0.107347 0.270515 -0.126685 -0.126991 0.537716 0.099571 0.099379 -0.150425 0.283139 0.283014 0.112648 0.112962 0.100592 0.100367 0.102302 0.101708 0.097474 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.9893 2.0200 -4.3618 14.7921 -136.5684 -84.7391 -113.4787 -26.4689 30.4320 -8.6568 -24.9730 26.8563 -1.8833 -26.4689 30.4320 -8.6568 578.8801 345.2741 -382.8486 225.3350 204.8847 -156.1751 227.1142 180.3748 -69.1785 -56.6885 -2910.1103 -3662.3605 -3707.9369 -354.1195 209.1427 -480.5583 1399.8735 239.3593 1830.9337 -1151.1971 -1033.7581 -1363.6988 529.1335 303.3671 -275.0705 0 -1154.2232835 4.618E-9 5.778E-6 -18.5668103,19.9670006,-1.4001902,-19.6789416,22.625439,-6.4361145 C01 [X(C10H9N4O2S1)] 2.7971263 -2.3343428 0.3704982 0.000001920 0.000001157 -0.000005962 -0.000000128 0.000003485 -0.000003680 -0.000000649 -0.000000235 -0.000000416 0.000000201 0.000001784 0.000003136 -0.000012650 -0.000006520 0.000000814 0.000007977 0.000002328 -0.000001380 0.000008516 0.000002671 0.000001142 -0.000003884 0.000000842 -0.000000937 -0.000003602 -0.000002043 -0.000001742 -0.000005566 -0.000005076 0.000001729 -0.000008303 -0.000001892 0.000000733 -0.000008755 -0.000002244 -0.000002497 -0.000006985 -0.000006071 0.000001778 0.000006283 0.000003009 0.000002022 0.000009537 0.000006982 -0.000001966 0.000011673 0.000003195 0.000001977 0.000012291 0.000005848 0.000000930 -0.000011401 -0.000006857 0.000000036 -0.000010456 -0.000007561 0.000003372 -0.000004267 0.000001455 -0.000004451 -0.000003777 -0.000003467 0.000002699 -0.000008393 -0.000001567 -0.000003433 -0.000008455 -0.000006866 0.000003957 0.000010242 0.000006609 -0.000002368 0.000013535 0.000004176 0.000003455 0.000015095 0.000006858 0.000001052 240.19759999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;4;5;6;7;2;3;1;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2233,-1.4039,1.5809;-3.5494,-2.0364,1.3224;-2.2384,-.2926,2.5755;-1.3726,-1.0818,.2358;1.216,-5.6905,3.9755;-2.9522,.5852,-.3983;-1.0217,.0386,-1.7335;-1.1895,-2.6865,2.2895;-1.3848,-4.0244,1.9354;-.1825,-2.3529,3.199;.4474,-4.6946,3.3888;-.577,-5.0186,2.4762;.6286,-3.3427,3.743;-1.8127,-.1316,-.6291;-3.2959,1.4923,-1.3131;-1.4091,.9569,-2.6149;-2.5582,1.7368,-2.4688;1.2823,-6.5557,3.4559;2.1141,-5.3949,4.3347;-2.1757,-4.2866,1.2407;-.0408,-1.3161,3.4845;-.7361,-6.0571,2.1991;1.4081,-3.0765,4.4517;-4.2092,2.053,-1.1106;-.7688,1.0801,-3.4893;-2.8542,2.4782,-3.2008; 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 0 240.19759999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;4;5;6;7;2;3;1;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2233,-1.4039,1.5809;-3.5494,-2.0364,1.3224;-2.2384,-.2926,2.5755;-1.3726,-1.0818,.2357;1.216,-5.6905,3.9755;-2.9522,.5852,-.3983;-1.0217,.0386,-1.7335;-1.1895,-2.6865,2.2895;-1.3848,-4.0244,1.9354;-.1825,-2.3529,3.199;.4474,-4.6946,3.3888;-.577,-5.0186,2.4762;.6286,-3.3427,3.743;-1.8127,-.1316,-.6291;-3.2959,1.4923,-1.3131;-1.4091,.9569,-2.6149;-2.5582,1.7368,-2.4688;1.2823,-6.5557,3.4559;2.1141,-5.3949,4.3347;-2.1757,-4.2866,1.2407;-.0408,-1.3161,3.4845;-.7361,-6.0571,2.1991;1.4081,-3.0765,4.4517;-4.2092,2.053,-1.1106;-.7688,1.0801,-3.4893;-2.8542,2.4782,-3.2008; 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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 2 3 4 8 14 11 18 19 14 15 14 16 9 10 12 20 13 21 12 13 22 23 17 24 17 25 26 1.4918 1.4915 1.6238 1.7933 1.3582 1.3882 1.0114 1.0114 1.3658 1.3333 1.3691 1.3304 1.3977 1.3973 1.3904 1.0849 1.3905 1.0847 1.4096 1.4092 1.0866 1.0866 1.3927 1.0906 1.3964 1.0908 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 11 11 18 14 14 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 18 19 19 15 16 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 6 7 7 17 24 24 17 25 25 16 26 26 114.9903 113.9697 106.1243 114.1989 105.9771 99.6234 119.7664 115.6435 115.5964 111.9854 117.1378 116.8664 120.2639 120.1221 119.6141 120.3117 119.6971 119.9897 120.332 119.583 120.0836 120.7418 120.7162 118.4654 120.6421 119.9436 119.4138 120.6326 119.9445 119.4224 122.0027 114.4164 123.5809 123.5208 115.9926 120.4866 123.7653 115.9807 120.254 115.1286 122.4277 122.4437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 8 2 2 3 3 4 4 1 1 18 18 19 19 15 15 14 14 16 16 14 14 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 5 5 13 13 5 5 12 12 6 6 24 24 7 7 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 16 16 16 16 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 15 15 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 14 14 14 9 10 9 10 9 10 6 7 12 13 12 13 4 7 17 24 4 6 17 25 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 16 26 16 26 15 26 15 26 67.5035 -67.4615 -179.9361 30.6379 -149.4072 153.3356 -26.7096 -87.9132 92.0417 0.8229 -179.2147 24.8935 -158.3362 158.5576 -24.6721 -179.867 0.174 -0.0752 179.938 179.8982 -0.14 0.0053 -179.971 179.4971 -0.9445 -0.458 179.1004 -179.491 0.936 0.4642 -179.1089 0.0906 179.8168 -179.4665 0.2597 -0.1029 -179.845 179.468 -0.2742 177.1089 -2.6188 0.2673 -179.4604 -177.1036 2.6399 -0.2611 179.4824 -0.0448 179.976 179.9414 -0.0378 0.0818 -179.9391 -179.9428 0.0363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00507 0.00662 0.01042 0.01263 0.01426 0.01660 0.01669 0.01750 0.01937 0.02180 0.02233 0.02261 0.02584 0.02654 0.02777 0.02839 0.02851 0.03776 0.04229 0.06896 0.10452 0.11102 0.11304 0.11778 0.12547 0.12864 0.13103 0.13195 0.13786 0.14162 0.15126 0.16979 0.17298 0.17453 0.18625 0.19211 0.19860 0.20315 0.20769 0.21382 0.21444 0.22026 0.24813 0.25179 0.29534 0.31520 0.31836 0.34361 0.34830 0.35367 0.35708 0.35905 0.36427 0.36641 0.36758 0.37877 0.39677 0.41785 0.44771 0.44945 0.46142 0.46753 0.46889 0.47119 0.47848 0.48913 0.50748 0.51036 0.52231 0.55016 0.58772 Angle between quadratic step and forces= 60.56 degrees. 1 2 0.00002204 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 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 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 2.81915 2.81861 3.06861 3.38887 2.56659 2.62327 1.91126 1.91131 2.58098 2.51964 2.58729 2.51416 2.64121 2.64056 2.62742 2.05011 2.62773 2.04973 2.66383 2.66304 2.05342 2.05344 2.63177 2.06102 2.63883 2.06138 2.04692 2.00696 1.98915 1.85222 1.99315 1.84965 1.73876 2.09032 2.01836 2.01754 1.95451 2.04444 2.03970 2.09900 2.09653 2.08766 2.09983 2.08911 2.09422 2.10019 2.08712 2.09585 2.10734 2.10690 2.06761 2.10560 2.09341 2.08416 2.10544 2.09343 2.08431 2.12935 1.99694 2.15689 2.15584 2.02445 2.10289 2.16011 2.02424 2.09883 2.00937 2.13677 2.13705 1.17816 -1.17742 -3.14048 0.53473 -2.60765 2.67621 -0.46617 -1.53437 1.60643 0.01436 -3.12789 0.43447 -2.76349 2.76735 -0.43061 -3.13927 0.00304 -0.00131 3.14051 3.13982 -0.00244 0.00009 -3.14109 3.13282 -0.01648 -0.00799 3.12589 -3.13271 0.01634 0.00810 -3.12604 0.00158 3.13840 -3.13228 0.00453 -0.00180 -3.13889 3.13231 -0.00478 3.09113 -0.04571 0.00466 -3.13217 -3.09104 0.04608 -0.00456 3.13256 -0.00078 3.14117 3.14057 -0.00066 0.00143 -3.14053 -3.14060 0.00063 -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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2.62328 1.91127 1.91131 2.58098 2.51964 2.58729 2.51416 2.64122 2.64056 2.62742 2.05011 2.62773 2.04973 2.66384 2.66303 2.05342 2.05344 2.63177 2.06102 2.63883 2.06138 2.04692 2.00695 1.98915 1.85221 1.99315 1.84965 1.73876 2.09033 2.01836 2.01753 1.95451 2.04444 2.03970 2.09900 2.09653 2.08766 2.09984 2.08911 2.09422 2.10019 2.08712 2.09585 2.10734 2.10690 2.06761 2.10560 2.09341 2.08416 2.10543 2.09342 2.08432 2.12935 1.99695 2.15689 2.15584 2.02445 2.10289 2.16011 2.02425 2.09883 2.00937 2.13677 2.13705 1.17817 -1.17742 -3.14047 0.53473 -2.60765 2.67620 -0.46618 -1.53439 1.60642 0.01435 -3.12789 0.43447 -2.76349 2.76735 -0.43062 -3.13929 0.00301 -0.00130 3.14051 3.13983 -0.00242 0.00009 -3.14109 3.13281 -0.01649 -0.00800 3.12588 -3.13270 0.01634 0.00811 -3.12604 0.00158 3.13840 -3.13228 0.00454 -0.00180 -3.13889 3.13231 -0.00478 3.09114 -0.04571 0.00467 -3.13217 -3.09104 0.04607 -0.00456 3.13255 -0.00077 3.14118 3.14059 -0.00065 0.00141 -3.14054 -3.14061 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000085 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.143195e-10 6-31G(d,p) (6D, 7F) 26 26 26 1.00e+00 60 F 0.000000 1.491830 0.000000 1.491545 2.516017 0.000000 1.623837 2.613559 2.616707 0.000000 5.994852 6.565205 6.559801 6.475120 0.000000 2.899148 3.192185 3.181764 2.382477 8.711452 0.000000 3.809205 4.475890 4.489766 2.292710 8.391898 2.410090 0.000000 1.793311 2.632017 2.629289 2.612744 4.201575 4.586454 4.862005 0.000000 2.774143 3.002330 3.881405 3.398237 3.701644 5.399239 5.486468 1.397670 0.000000 2.771924 3.867589 2.976613 3.436949 3.701194 5.407763 5.545543 1.397325 2.415816 0.000000 4.607529 5.225954 5.220390 5.128929 1.388176 7.333155 7.127366 2.814245 2.432707 2.432365 0.000000 4.071507 4.365756 5.010469 4.598946 2.432008 6.730978 6.595024 2.418301 1.390373 2.789946 1.409639 0.000000 4.070230 5.002183 4.345779 4.627873 2.431333 6.738018 6.644497 2.418386 2.790280 1.390533 1.409219 2.422110 0.000000 2.582899 3.233056 3.236752 1.358180 7.828034 1.365796 1.369136 3.928649 4.681271 4.716554 6.486330 5.920502 5.948671 0.000000 4.232444 4.411513 4.407422 3.567076 9.995992 1.333335 2.731649 5.905759 6.681272 6.696058 8.625366 8.008857 8.021396 2.303144 0.000000 4.882674 5.389087 5.402686 3.504793 9.721773 2.726258 1.330436 6.113524 6.746780 6.801458 8.451586 7.894103 7.941122 2.300207 2.353968 0.000000 5.135731 5.439837 5.446597 4.082217 10.532741 2.401713 2.405236 6.639264 7.346097 7.381900 9.203617 8.603014 8.633825 2.725950 1.392673 1.396409 0.000000 6.507303 6.951349 7.238544 6.883354 1.011397 9.153005 8.701888 4.737109 3.978950 4.458143 2.040876 2.603751 3.291332 8.217983 10.415001 10.026761 10.891060 0.000000 6.505676 7.240803 6.933400 6.896402 1.011419 9.155842 8.728041 4.736184 4.458327 3.977157 2.040383 3.292080 2.601565 8.231711 10.421028 10.052537 10.907661 1.676847 0.000000 2.903066 2.637678 4.211670 3.453313 4.577588 5.198415 5.374459 2.152396 1.084869 3.398093 3.414844 2.148949 3.875103 4.570774 6.416539 6.553356 7.084271 4.691827 5.404023 0.000000 2.897325 4.183778 2.589010 3.518903 4.577835 5.212182 5.479493 2.150704 3.397194 1.084672 3.414943 3.874565 2.149924 4.632925 6.441965 6.651359 7.148297 5.404137 4.690722 4.291409 0.000000 4.924040 4.984975 5.968989 5.386405 2.664766 7.468462 7.259805 3.402144 2.149914 3.876555 2.161565 1.086625 3.407926 6.653564 8.710996 8.533633 9.265708 2.429359 3.622570 2.475029 4.961152 0.000000 4.921968 5.954129 4.956487 5.429992 2.664005 7.479449 7.339229 3.402132 3.876899 2.150073 2.161286 3.408060 1.086633 6.697775 8.731172 8.610491 9.316179 3.621104 2.426322 4.961701 2.476648 4.307672 0.000000 4.810253 4.803948 4.793094 4.436923 10.736139 2.059590 3.821768 6.568317 7.361462 7.361994 9.351919 8.721514 8.722144 3.278293 1.090647 3.362224 2.161076 11.185644 11.185086 7.060758 7.059829 9.422890 9.423631 0.000000 5.830355 6.371572 6.389566 4.349099 10.271574 3.816659 2.057064 6.910794 7.474194 7.540725 9.062805 8.533331 8.591907 3.277050 3.360392 1.090837 2.162133 10.523680 10.557030 7.290640 7.409834 9.126812 9.223633 4.294316 0.000000 6.191430 6.428390 6.436048 5.165184 11.610150 3.383390 3.385674 7.719417 8.415744 8.451920 10.284574 9.675516 9.707214 3.809133 2.175010 2.178564 1.083184 11.959661 11.977186 8.120952 8.185659 10.319755 10.372195 2.526970 2.527263 0.000000 1.2366157 0.2047122 0.1946689 1 -1154.22328354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.92D-14 1.23D-09 XBig12= 1.88D+02 5.46D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.92D-14 1.23D-09 XBig12= 3.38D+01 7.88D-01. 78 vectors produced by pass 2 Test12= 1.92D-14 1.23D-09 XBig12= 2.71D-01 7.56D-02. 78 vectors produced by pass 3 Test12= 1.92D-14 1.23D-09 XBig12= 2.05D-03 4.50D-03. 78 vectors produced by pass 4 Test12= 1.92D-14 1.23D-09 XBig12= 4.35D-06 1.87D-04. 73 vectors produced by pass 5 Test12= 1.92D-14 1.23D-09 XBig12= 5.67D-09 7.35D-06. 19 vectors produced by pass 6 Test12= 1.92D-14 1.23D-09 XBig12= 5.40D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 1.92D-14 1.23D-09 XBig12= 4.96D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.10D-15 Solved reduced A of dimension 485 with 81 vectors. Isotropic polarizability for W= 0.000000 208.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2909.900S 2019-06-11T18:06:26.000 -14.31159 -14.28913 -10.26700 -10.23464 -10.22213 -10.22171 -10.19745 -10.19543 -10.19511 -10.18679 -10.18662 -10.17626 -8.10118 -6.06583 -6.06574 -6.06450 -1.06567 -0.96798 -0.95301 -0.91973 -0.86647 -0.86411 -0.84168 -0.76061 -0.74767 -0.73457 -0.66087 -0.63578 -0.61575 -0.60583 -0.56777 -0.52621 -0.50867 -0.50725 -0.49465 -0.47193 -0.46244 -0.43983 -0.43975 -0.42272 -0.41895 -0.41262 -0.40675 -0.39867 -0.39252 -0.37970 -0.34303 -0.33001 -0.31957 -0.31478 -0.30047 -0.29860 -0.27889 -0.27279 -0.26532 -0.25430 -0.25413 -0.22788 -0.20630 -0.19519 -0.01802 -0.00452 0.00028 0.01245 0.08811 0.10231 0.11388 0.12752 0.12988 0.13463 0.14229 0.15540 0.16770 0.17489 0.17893 0.18529 0.18969 0.20653 0.21556 0.24008 0.24957 0.27326 0.31045 0.31612 0.33503 0.34297 0.34613 0.35123 0.36488 0.38384 0.40150 0.42343 0.42976 0.44950 0.49167 0.52213 0.52352 0.53174 0.54268 0.55413 0.56024 0.57032 0.57730 0.58726 0.59149 0.59485 0.60119 0.60127 0.60720 0.62347 0.63424 0.63843 0.64498 0.64532 0.65825 0.66666 0.67608 0.69184 0.69603 0.72611 0.76929 0.77465 0.77987 0.78279 0.79873 0.81230 0.81782 0.82256 0.82872 0.83088 0.84493 0.84846 0.85473 0.87612 0.88108 0.88841 0.89018 0.89732 0.90566 0.91538 0.93272 0.95726 0.95976 0.96756 0.97537 0.98753 1.00184 1.00344 1.04093 1.05679 1.06837 1.07377 1.09847 1.11761 1.11849 1.12693 1.15363 1.16373 1.18429 1.18805 1.20751 1.23699 1.24925 1.26828 1.28857 1.29510 1.32963 1.33206 1.33949 1.38591 1.40161 1.40503 1.41975 1.42480 1.43032 1.43606 1.44458 1.46441 1.50144 1.50961 1.55287 1.56950 1.57202 1.62449 1.64222 1.73957 1.75327 1.76240 1.76372 1.78595 1.78733 1.79871 1.80950 1.81854 1.83518 1.84281 1.85184 1.86195 1.86674 1.88266 1.89576 1.92971 1.93333 1.94918 1.95528 1.95849 1.96628 1.96890 1.97588 2.02834 2.03854 2.05227 2.07420 2.07927 2.09279 2.10216 2.11482 2.11734 2.14841 2.17673 2.19521 2.22166 2.25038 2.27169 2.27809 2.31731 2.33024 2.33699 2.35017 2.35135 2.36037 2.36086 2.39494 2.40823 2.41061 2.42685 2.44780 2.46945 2.47613 2.48502 2.49619 2.50043 2.51030 2.51780 2.51875 2.55095 2.57173 2.57435 2.58399 2.60079 2.62768 2.65686 2.69504 2.70519 2.70740 2.73328 2.73904 2.75164 2.76648 2.76751 2.85399 2.86208 2.86333 2.88298 2.99111 2.99166 2.99705 3.06751 3.12885 3.19342 3.22641 3.25303 3.27130 3.27155 3.27830 3.28575 3.36142 3.38919 3.50663 3.55115 3.76756 3.79674 3.87830 3.95983 4.03347 4.04910 4.08872 4.10577 4.13623 4.15858 4.19755 4.23411 4.29909 4.35718 4.38474 4.43417 4.44034 4.66115 4.80668 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 S O O N N N N C C C C C C C C C C H H H H H H H H H 1.102855 -0.626384 -0.625407 -0.677481 -0.671134 -0.501356 -0.508294 -0.176215 -0.106525 -0.107346 0.270514 -0.126685 -0.126992 0.537716 0.099571 0.099379 -0.150425 0.283139 0.283014 0.112648 0.112962 0.100592 0.100367 0.102302 0.101708 0.097474 -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 S O O N N N N C C C C C C C C C C 1.102855 -0.626384 -0.625407 -0.677481 -0.104980 -0.501356 -0.508294 -0.176215 0.006123 0.005615 0.270514 -0.026093 -0.026625 0.537716 0.201873 0.201088 -0.052951 -1.00000 178.902 -51.267 239.010 40.754 -66.726 208.806 228.421 -50.904 276.289 38.353 -50.704 239.162 -11.4816 -5.9846 0.0010 0.0019 0.0022 8.1569 17.2225 36.8164 45.0729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4875 36.7412 44.8438 74.4492 124.0931 152.9385 175.0146 185.0598 274.3062 326.8417 336.2326 352.3062 355.9638 406.1759 417.3563 418.6457 483.4261 497.9703 512.8120 544.7619 546.9323 584.3492 631.6646 645.0575 648.4521 702.8328 723.6095 772.0142 790.3905 813.3495 829.8444 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