Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 27 27 69 69 309 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] C1[X(C7H10N3O6S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 254.1563999999999 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;8;9;10;2;3;4;5;6;7;1;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3839,.0601,.1013;2.0026,-.5488,-.546;.4732,1.9318,-.8102;-4.1551,-.8294,-.1319;4.5588,-.6286,-.7953;3.5117,-.4465,1.4551;3.4133,1.4872,-.1602;-1.1815,.6976,.4416;.8752,-.1818,.1738;-3.9499,1.3342,.6235;-.0037,-1.2222,.687;-.9711,-.3375,1.4527;-.8191,-1.9148,-.436;-2.1314,.348,-.607;-1.6546,-.9418,-1.3218;.1495,.9874,-.106;-3.502,.2052,-.0206;-3.3014,2.0715,.8601;-4.9275,1.4264,.8601;.5564,-1.986,1.2264;-.4578,.1106,2.3035;-1.9103,-.8702,1.6017;-.0805,-2.3617,-1.1015;-1.5447,-2.547,.0759;-2.1744,1.178,-1.3122;-.9792,-.6056,-2.1085;-2.564,-1.4847,-1.5794; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=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=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 5 6 7 9 16 17 12 14 16 11 16 17 18 19 12 13 20 21 22 15 23 24 15 17 25 26 27 1.6425 1.6305 1.4511 1.4512 1.387 1.2217 1.2285 1.4622 1.4574 1.4681 1.4554 1.4043 1.3748 1.01 1.01 1.5182 1.551 1.09 1.09 1.09 1.5587 1.09 1.09 1.5498 1.4976 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 1 12 12 14 2 2 11 17 17 18 9 9 9 12 12 13 8 8 8 11 11 21 11 11 11 15 15 23 8 8 8 15 15 17 13 13 13 14 14 26 3 3 8 4 4 10 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 9 14 16 16 11 16 16 18 19 19 12 13 20 13 20 20 11 21 22 21 22 22 15 23 24 23 24 24 15 17 25 17 25 25 14 26 27 26 27 27 8 9 9 10 14 14 103.4556 108.1986 108.0951 107.5832 107.5591 120.6407 112.3931 114.9291 105.498 111.7079 118.9921 122.4765 110.6933 119.9999 119.9998 120.0003 98.3995 112.4186 111.4122 106.8817 119.0899 108.3964 98.9433 108.4508 108.4505 109.4618 109.4618 120.0001 114.4892 105.5999 105.5999 105.7913 105.7912 119.9998 109.327 109.7334 107.9723 112.5075 110.3312 106.8491 114.9815 105.7001 105.7 105.4754 105.4759 120.0 127.43 128.4289 103.2878 124.1121 122.0967 113.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 6 7 1 1 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 2 2 2 16 16 16 2 2 11 11 18 18 19 19 9 9 9 13 13 13 20 20 20 9 9 9 12 12 12 20 20 20 11 11 11 23 23 23 24 24 24 8 8 8 17 17 17 25 25 25 8 8 15 15 25 25 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 11 16 11 21 22 11 21 22 15 17 25 15 17 25 3 9 3 9 12 13 20 12 13 20 3 8 3 8 4 14 4 14 8 21 22 8 21 22 8 21 22 15 23 24 15 23 24 15 23 24 14 26 27 14 26 27 14 26 27 13 26 27 13 26 27 13 26 27 4 10 4 10 4 10 173.9308 60.0002 -72.2079 -123.745 89.9933 80.1741 -165.7428 -33.9089 -43.3405 70.7426 -157.4235 -57.9591 65.8745 -178.0157 62.1859 -173.9805 -57.8707 -166.8885 23.0503 67.5782 -102.483 175.8781 -71.8835 50.0192 -34.1784 78.0599 -160.0374 -13.0911 156.8327 -161.8055 8.1183 166.3881 -14.5144 -13.612 165.4855 45.4406 -67.8509 158.7319 -71.1541 175.5544 42.1371 165.7358 52.4443 -80.973 -55.1253 60.8287 -171.0792 51.7524 167.7064 -64.2014 -178.7258 -62.7718 65.3203 -29.3674 86.5284 -145.2637 -145.2106 -29.3148 98.8931 86.4757 -157.6285 -29.4206 28.976 -87.0485 145.0008 -93.2079 150.7676 22.8168 147.5742 31.5497 -96.4011 -122.9971 57.885 -1.0432 179.8388 120.1855 -58.9324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 309 A 309 A 570 309 1508.7479485218 27 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00285 0.00623 0.00702 0.01064 0.01495 0.01745 0.02062 0.02104 0.02252 0.02464 0.03341 0.03484 0.03750 0.04072 0.04563 0.04712 0.04832 0.05116 0.05630 0.05921 0.06483 0.07060 0.07649 0.08035 0.08107 0.08174 0.08594 0.09236 0.09680 0.11263 0.14113 0.15015 0.15436 0.16087 0.17978 0.18209 0.18308 0.19237 0.20255 0.23267 0.23401 0.25140 0.25205 0.25745 0.26216 0.26835 0.26854 0.27670 0.28491 0.28948 0.29351 0.30820 0.34388 0.34668 0.34767 0.34808 0.34816 0.34855 0.34887 0.35011 0.35213 0.35446 0.36977 0.41092 0.46053 0.46193 0.46726 0.48423 0.51163 0.63115 0.89619 0.92325 0.94738 0.95433 -6.42451270e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 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0.01003 3.09145 0.76904 -1.25945 2.85357 -1.27461 2.98009 0.80993 2.77686 0.74838 -1.42179 -0.90120 1.23071 -3.02577 0.94474 3.07665 -1.17983 -3.09154 -0.95963 1.06707 -0.60027 1.49617 -2.74929 -2.74450 -0.64806 1.38967 1.48747 -2.69927 -0.66154 0.61766 -1.48897 2.78487 -1.60147 2.57507 0.56573 2.65252 0.54588 -1.46347 -2.65767 0.54263 -0.42183 2.77848 1.64024 -1.44263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000015 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.020881e-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 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 5 6 7 9 16 17 12 14 16 11 16 17 18 19 12 13 20 21 22 15 23 24 15 17 25 26 27 1.7478 1.4739 1.4776 1.4753 1.3909 1.2151 1.2303 1.4929 1.5009 1.4479 1.4812 1.385 1.3505 1.0095 1.009 1.5269 1.5384 1.0898 1.0928 1.0899 1.55 1.0943 1.096 1.5512 1.5401 1.0964 1.0947 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 1 12 12 14 2 2 11 17 17 18 9 9 9 12 12 13 8 8 8 11 11 21 11 11 11 15 15 23 8 8 8 15 15 17 13 13 13 14 14 26 3 3 8 4 4 10 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 9 14 16 16 11 16 16 18 19 19 12 13 20 13 20 20 11 21 22 21 22 22 15 23 24 23 24 24 15 17 25 17 25 25 14 26 27 26 27 27 8 9 9 10 14 14 98.0901 104.1231 104.9298 115.7847 115.9002 114.9063 111.2956 109.4504 103.8775 105.5895 119.2972 116.719 110.0399 120.2986 119.6017 120.0755 96.2379 113.1334 109.7008 108.9572 114.645 113.0914 101.7551 108.9119 110.9903 112.1107 113.7682 109.0628 111.9824 110.5486 107.1801 109.3089 110.8146 106.8693 112.5836 110.7253 105.8274 113.9276 108.188 104.9323 114.8561 108.4497 110.4741 107.3892 108.5149 106.8187 125.4374 127.616 106.8765 123.7549 121.5681 114.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 6 7 1 1 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 2 2 2 16 16 16 2 2 11 11 18 18 19 19 9 9 9 13 13 13 20 20 20 9 9 9 12 12 12 20 20 20 11 11 11 23 23 23 24 24 24 8 8 8 17 17 17 25 25 25 8 8 15 15 25 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 9 9 9 11 16 11 21 22 11 21 22 15 17 25 15 17 25 3 9 3 9 12 13 20 12 13 20 3 8 3 8 4 14 4 14 8 21 22 8 21 22 8 21 22 15 23 24 15 23 24 15 23 24 14 26 27 14 26 27 14 26 27 13 26 27 13 26 27 13 26 27 4 10 4 10 4 179.049 59.7858 -61.3135 -101.2579 122.4934 74.5697 -166.8955 -46.8142 -37.8152 80.7197 -159.199 -56.8419 71.9896 -174.8301 54.4186 -176.7499 -63.5696 -168.154 14.7013 76.6931 -100.4515 -176.3236 -62.616 64.6837 -37.433 76.2746 -156.4256 -21.5709 155.4921 -161.6339 15.4291 178.7867 -4.6609 0.5746 177.1271 44.0625 -72.1613 163.4974 -73.0297 170.7465 46.4052 159.1025 42.8787 -81.4626 -51.6348 70.5147 -173.364 54.1296 176.2791 -67.5995 -177.1322 -54.9827 61.1387 -34.3932 85.7238 -157.5227 -157.2482 -37.1311 79.6223 85.2258 -154.6571 -37.9037 35.3897 -85.3117 159.5612 -91.7576 147.541 32.4139 151.9781 31.2767 -83.8505 -152.2734 31.0907 -24.1688 159.1953 93.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.1563999999999 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1.69907 1.73031 1.73459 1.74915 1.76011 1.76764 1.77873 1.78517 1.79568 1.80611 1.80997 1.81481 1.81996 1.83275 1.83631 1.84146 1.84798 1.85171 1.86036 1.87176 1.88046 1.88731 1.91468 1.91590 1.93998 1.94977 1.96880 1.97587 1.99071 2.00478 2.02783 2.03932 2.04825 2.06296 2.09825 2.10506 2.10962 2.11669 2.12869 2.13456 2.14376 2.15720 2.18626 2.20105 2.23592 2.24060 2.25306 2.27842 2.29566 2.31002 2.32332 2.32794 2.33835 2.35113 2.37844 2.38320 2.39968 2.42513 2.43211 2.46482 2.48074 2.50240 2.53236 2.54449 2.57268 2.57950 2.59565 2.60534 2.63316 2.64423 2.67940 2.69747 2.70547 2.72188 2.74440 2.76010 2.77626 2.78863 2.80219 2.80734 2.82494 2.82882 2.84169 2.86991 2.87382 2.90421 2.90501 2.94615 2.96575 2.98640 3.00933 3.03798 3.09007 3.17945 3.18530 3.27113 3.30327 3.33842 3.38117 3.41598 3.42815 3.47846 3.50979 3.51939 3.58836 3.69589 3.79836 3.92302 3.99638 4.01689 4.11085 4.15925 4.18308 4.19552 4.33460 4.42494 4.48583 4.61465 4.66789 4.75516 4.78032 4.83217 1-A. 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 S O O O O O O N N N C C C C C C C H H H H H H H H H H 1.199655 -0.478232 -0.546795 -0.562599 -0.592542 -0.603926 -0.596150 -0.512875 -0.202094 -0.590557 0.039344 -0.074469 -0.174604 -0.028716 -0.215819 0.720659 0.560430 0.303599 0.294769 0.132568 0.139756 0.136187 0.121183 0.121827 0.161122 0.120401 0.127877 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.5298 -1.3893 4.0924 16.1199 -168.7368 -116.2069 -107.8795 -12.6568 -8.7227 4.4233 -37.7957 14.7342 23.0615 -12.6568 -8.7227 4.4233 -155.1099 -14.6400 5.3239 -18.3296 71.7615 54.2988 -31.4177 2.6142 10.4689 -4.3491 -5455.3955 -752.7853 -519.2065 -291.3302 -190.2605 -34.7440 22.5408 -20.2619 9.7125 -961.2987 -875.2513 -213.7201 12.1772 -31.5513 -3.8938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1286.6496394 7.176E-9 2.462E-6 -28.6306669,11.3075112,17.3231557,-7.3804412,-7.4239901,3.1301895 C01 [X(C7H10N3O6S1)] -6.1499822 -0.3737831 1.5032864 0.000000239 0.000005866 0.000001687 0.000000071 0.000004268 0.000001376 -0.000002692 0.000002133 0.000002700 0.000000940 -0.000004639 -0.000002106 0.000001351 0.000007862 0.000001250 0.000000785 0.000004630 0.000000723 -0.000002329 0.000005358 0.000003167 -0.000001987 -0.000001525 0.000000590 0.000000051 0.000002528 0.000000458 -0.000002048 -0.000005398 -0.000000214 0.000000474 -0.000000173 0.000000077 -0.000000982 -0.000001871 -0.000000121 0.000002710 -0.000000102 -0.000001695 -0.000000115 -0.000001128 0.000000352 0.000001437 -0.000000024 -0.000001445 -0.000001735 0.000001843 0.000001068 -0.000000338 -0.000003965 -0.000000625 -0.000003218 -0.000004713 0.000000723 -0.000002176 -0.000007004 -0.000000533 0.000001511 0.000000456 -0.000000924 -0.000001596 -0.000001945 0.000000598 -0.000000149 -0.000003243 -0.000000882 0.000003554 0.000001800 -0.000001869 0.000003223 -0.000001154 -0.000002493 -0.000001245 -0.000000747 0.000000488 0.000001551 0.000001613 -0.000000466 0.000002714 -0.000000725 -0.000001884 254.1563999999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;8;9;10;2;3;4;5;6;7;1;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4404,-.2061,.0906;1.9001,-.2939,-.7306;.3242,1.9903,-1.0754;-4.315,-.7114,-.5538;4.2967,-.6405,-1.0276;3.308,-1.1634,1.2083;3.5756,1.2062,.495;-1.2315,.9309,.3638;.8547,.0552,.1177;-3.9259,1.0918,.7807;.0265,-1.0123,.7248;-.9571,-.0796,1.4278;-.7362,-1.8508,-.3154;-2.1309,.3297,-.6766;-1.5412,-.9633,-1.2986;.0505,1.1083,-.2856;-3.5613,.164,-.1305;-3.2587,1.7761,1.1057;-4.8624,1.0809,1.1559;.6385,-1.6158,1.3948;-.5051,.4235,2.2861;-1.8765,-.5704,1.7465;-.0446,-2.4823,-.8813;-1.4023,-2.5237,.2366;-2.2165,1.0825,-1.4691;-.8776,-.6605,-2.1148;-2.3558,-1.5341,-1.7489; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 75 C1[X(C7H10N3O6S)] 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 0 254.1563999999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;8;9;10;2;3;4;5;6;7;1;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4404,-.2061,.0906;1.9001,-.2939,-.7306;.3242,1.9903,-1.0754;-4.315,-.7114,-.5538;4.2967,-.6405,-1.0276;3.308,-1.1634,1.2083;3.5756,1.2062,.495;-1.2315,.9309,.3638;.8547,.0552,.1177;-3.9259,1.0918,.7807;.0265,-1.0123,.7248;-.9571,-.0796,1.4278;-.7362,-1.8508,-.3154;-2.1309,.3297,-.6766;-1.5412,-.9633,-1.2986;.0505,1.1083,-.2856;-3.5613,.164,-.1305;-3.2587,1.7761,1.1057;-4.8624,1.0809,1.1559;.6385,-1.6158,1.3948;-.5051,.4235,2.286;-1.8765,-.5704,1.7465;-.0446,-2.4823,-.8813;-1.4023,-2.5237,.2366;-2.2165,1.0825,-1.4691;-.8776,-.6605,-2.1148;-2.3558,-1.5341,-1.7489; remark line goes here 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 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 5 6 7 9 16 17 12 14 16 11 16 17 18 19 12 13 20 21 22 15 23 24 15 17 25 26 27 1.7478 1.4739 1.4776 1.4753 1.3909 1.2151 1.2303 1.4929 1.5009 1.4479 1.4812 1.385 1.3505 1.0095 1.009 1.5269 1.5384 1.0898 1.0928 1.0899 1.55 1.0943 1.096 1.5512 1.5401 1.0964 1.0947 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 1 12 12 14 2 2 11 17 17 18 9 9 9 12 12 13 8 8 8 11 11 21 11 11 11 15 15 23 8 8 8 15 15 17 13 13 13 14 14 26 3 3 8 4 4 10 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 9 14 16 16 11 16 16 18 19 19 12 13 20 13 20 20 11 21 22 21 22 22 15 23 24 23 24 24 15 17 25 17 25 25 14 26 27 26 27 27 8 9 9 10 14 14 98.0901 104.1231 104.9298 115.7847 115.9002 114.9063 111.2956 109.4504 103.8775 105.5895 119.2972 116.719 110.0399 120.2986 119.6017 120.0755 96.2379 113.1334 109.7008 108.9572 114.645 113.0914 101.7551 108.9119 110.9903 112.1107 113.7682 109.0628 111.9824 110.5486 107.1801 109.3089 110.8146 106.8693 112.5836 110.7253 105.8274 113.9276 108.188 104.9323 114.8561 108.4497 110.4741 107.3892 108.5149 106.8187 125.4374 127.616 106.8765 123.7549 121.5681 114.585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 6 7 1 1 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 2 2 2 16 16 16 2 2 11 11 18 18 19 19 9 9 9 13 13 13 20 20 20 9 9 9 12 12 12 20 20 20 11 11 11 23 23 23 24 24 24 8 8 8 17 17 17 25 25 25 8 8 15 15 25 25 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 11 16 11 21 22 11 21 22 15 17 25 15 17 25 3 9 3 9 12 13 20 12 13 20 3 8 3 8 4 14 4 14 8 21 22 8 21 22 8 21 22 15 23 24 15 23 24 15 23 24 14 26 27 14 26 27 14 26 27 13 26 27 13 26 27 13 26 27 4 10 4 10 4 10 179.049 59.7858 -61.3135 -101.2579 122.4934 74.5697 -166.8955 -46.8142 -37.8152 80.7197 -159.199 -56.8419 71.9896 -174.8301 54.4186 -176.7499 -63.5696 -168.154 14.7013 76.6931 -100.4515 -176.3236 -62.616 64.6837 -37.433 76.2746 -156.4256 -21.5709 155.4921 -161.6339 15.4291 178.7867 -4.6609 0.5746 177.1271 44.0625 -72.1613 163.4974 -73.0297 170.7465 46.4052 159.1025 42.8787 -81.4626 -51.6348 70.5147 -173.364 54.1296 176.2791 -67.5995 -177.1322 -54.9827 61.1387 -34.3932 85.7238 -157.5227 -157.2482 -37.1311 79.6223 85.2258 -154.6571 -37.9037 35.3897 -85.3117 159.5612 -91.7576 147.541 32.4139 151.9781 31.2767 -83.8505 -152.2734 31.0907 -24.1688 159.1953 93.9791 -82.6568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00271 0.00480 0.00641 0.00724 0.01015 0.01296 0.01455 0.02098 0.02305 0.02331 0.03139 0.03230 0.03860 0.03956 0.04024 0.04432 0.04495 0.04694 0.04792 0.05355 0.05749 0.06085 0.06771 0.07171 0.07394 0.07675 0.08248 0.08973 0.09592 0.10121 0.10348 0.11008 0.13215 0.13991 0.14886 0.15461 0.19208 0.19874 0.20689 0.20749 0.21547 0.21671 0.22132 0.23229 0.23729 0.24050 0.24426 0.25324 0.26035 0.27038 0.27184 0.27977 0.28695 0.31465 0.33169 0.33285 0.33536 0.34035 0.34166 0.34593 0.35012 0.35085 0.35536 0.35856 0.40197 0.46155 0.48161 0.48210 0.48366 0.54244 0.55878 0.58699 0.80714 0.84441 Angle between quadratic step and forces= 69.92 degrees. 1 2 0.00000515 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.30277 2.78530 2.79219 2.78789 2.62835 2.29627 2.32493 2.82109 2.83637 2.73623 2.79904 2.61735 2.55215 1.90759 1.90666 2.88542 2.90720 2.05949 2.06501 2.05954 2.92901 2.06784 2.07116 2.93141 2.91034 2.07195 2.06868 2.06338 1.71199 1.81729 1.83137 2.02082 2.02284 2.00549 1.94248 1.91027 1.81300 1.84289 2.08213 2.03713 1.92056 2.09961 2.08744 2.09571 1.67967 1.97455 1.91464 1.90166 2.00093 1.97382 1.77596 1.90087 1.93715 1.95670 1.98563 1.90351 1.95446 1.92944 1.87064 1.90780 1.93408 1.86522 1.96496 1.93252 1.84704 1.98841 1.88824 1.83141 2.00462 1.89280 1.92814 1.87430 1.89394 1.86434 2.18930 2.22732 1.86535 2.15993 2.12176 1.99989 3.12500 1.04346 -1.07012 -1.76728 2.13791 1.30149 -2.91288 -0.81706 -0.66000 1.40882 -2.77855 -0.99208 1.25646 -3.05136 0.94978 -3.08487 -1.10950 -2.93484 0.25659 1.33855 -1.75321 -3.07743 -1.09286 1.12894 -0.65333 1.33124 -2.73014 -0.37648 2.71385 -2.82104 0.26929 3.12042 -0.08135 0.01003 3.09145 0.76904 -1.25945 2.85357 -1.27461 2.98009 0.80992 2.77686 0.74837 -1.42179 -0.90120 1.23071 -3.02577 0.94474 3.07665 -1.17983 -3.09154 -0.95963 1.06707 -0.60028 1.49616 -2.74929 -2.74450 -0.64806 1.38967 1.48747 -2.69928 -0.66154 0.61767 -1.48897 2.78487 -1.60147 2.57508 0.56573 2.65252 0.54588 -1.46347 -2.65767 0.54264 -0.42183 2.77848 1.64024 -1.44263 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.30277 2.78530 2.79219 2.78789 2.62835 2.29627 2.32493 2.82109 2.83637 2.73623 2.79904 2.61735 2.55215 1.90759 1.90666 2.88542 2.90720 2.05949 2.06501 2.05954 2.92902 2.06784 2.07116 2.93141 2.91034 2.07195 2.06868 2.06338 1.71200 1.81729 1.83137 2.02082 2.02284 2.00549 1.94248 1.91027 1.81301 1.84289 2.08213 2.03713 1.92056 2.09961 2.08744 2.09571 1.67967 1.97455 1.91464 1.90166 2.00093 1.97382 1.77596 1.90087 1.93715 1.95670 1.98563 1.90351 1.95446 1.92944 1.87064 1.90780 1.93408 1.86522 1.96496 1.93252 1.84704 1.98841 1.88824 1.83141 2.00462 1.89280 1.92814 1.87430 1.89394 1.86434 2.18930 2.22732 1.86535 2.15993 2.12176 1.99988 3.12500 1.04347 -1.07011 -1.76729 2.13790 1.30149 -2.91288 -0.81706 -0.66000 1.40882 -2.77855 -0.99208 1.25646 -3.05136 0.94979 -3.08487 -1.10950 -2.93484 0.25659 1.33855 -1.75321 -3.07743 -1.09286 1.12894 -0.65333 1.33124 -2.73014 -0.37648 2.71385 -2.82104 0.26929 3.12042 -0.08134 0.01003 3.09145 0.76904 -1.25945 2.85357 -1.27461 2.98009 0.80992 2.77686 0.74837 -1.42179 -0.90120 1.23071 -3.02577 0.94474 3.07665 -1.17983 -3.09154 -0.95963 1.06707 -0.60027 1.49617 -2.74929 -2.74450 -0.64806 1.38967 1.48747 -2.69927 -0.66154 0.61766 -1.48897 2.78487 -1.60147 2.57507 0.56573 2.65252 0.54588 -1.46347 -2.65768 0.54263 -0.42183 2.77848 1.64024 -1.44264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000029 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.758371e-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 1 1 1 1 2 3 4 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 5 6 7 9 16 17 12 14 16 11 16 17 18 19 12 13 20 21 22 15 23 24 15 17 25 26 27 1.7478 1.4739 1.4776 1.4753 1.3909 1.2151 1.2303 1.4929 1.5009 1.4479 1.4812 1.385 1.3505 1.0095 1.009 1.5269 1.5384 1.0898 1.0928 1.0899 1.55 1.0943 1.096 1.5512 1.5401 1.0964 1.0947 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 1 12 12 14 2 2 11 17 17 18 9 9 9 12 12 13 8 8 8 11 11 21 11 11 11 15 15 23 8 8 8 15 15 17 13 13 13 14 14 26 3 3 8 4 4 10 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 9 14 16 16 11 16 16 18 19 19 12 13 20 13 20 20 11 21 22 21 22 22 15 23 24 23 24 24 15 17 25 17 25 25 14 26 27 26 27 27 8 9 9 10 14 14 98.0901 104.1231 104.9298 115.7847 115.9002 114.9063 111.2956 109.4504 103.8775 105.5895 119.2972 116.719 110.0399 120.2986 119.6017 120.0755 96.2379 113.1334 109.7008 108.9572 114.645 113.0914 101.7551 108.9119 110.9903 112.1107 113.7682 109.0628 111.9824 110.5486 107.1801 109.3089 110.8146 106.8693 112.5836 110.7253 105.8274 113.9276 108.188 104.9323 114.8561 108.4497 110.4741 107.3892 108.5149 106.8187 125.4374 127.616 106.8765 123.7549 121.5681 114.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 6 7 1 1 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 2 2 2 16 16 16 2 2 11 11 18 18 19 19 9 9 9 13 13 13 20 20 20 9 9 9 12 12 12 20 20 20 11 11 11 23 23 23 24 24 24 8 8 8 17 17 17 25 25 25 8 8 15 15 25 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 9 9 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 9 9 9 11 16 11 21 22 11 21 22 15 17 25 15 17 25 3 9 3 9 12 13 20 12 13 20 3 8 3 8 4 14 4 14 8 21 22 8 21 22 8 21 22 15 23 24 15 23 24 15 23 24 14 26 27 14 26 27 14 26 27 13 26 27 13 26 27 13 26 27 4 10 4 10 4 179.049 59.7858 -61.3135 -101.2579 122.4934 74.5697 -166.8955 -46.8142 -37.8152 80.7197 -159.199 -56.8419 71.9896 -174.8301 54.4186 -176.7499 -63.5696 -168.154 14.7013 76.6931 -100.4515 -176.3236 -62.616 64.6837 -37.433 76.2746 -156.4256 -21.5709 155.4921 -161.6339 15.4291 178.7867 -4.6609 0.5746 177.1271 44.0625 -72.1613 163.4974 -73.0297 170.7465 46.4052 159.1025 42.8787 -81.4626 -51.6348 70.5147 -173.364 54.1296 176.2791 -67.5995 -177.1322 -54.9827 61.1387 -34.3932 85.7238 -157.5227 -157.2482 -37.1311 79.6223 85.2258 -154.6571 -37.9037 35.3897 -85.3117 159.5612 -91.7576 147.541 32.4139 151.9781 31.2767 -83.8505 -152.2734 31.0907 -24.1688 159.1953 93.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 309 A 309 A 309 570 309 69 69 1506.0175992485 27 27 27 1.00e+00 60 F 0.000000 1.747752 0.000000 3.986793 2.796374 0.000000 7.798496 6.231618 5.393800 0.000000 1.473915 2.439695 4.764896 8.625033 0.000000 1.477564 2.549134 4.905603 7.837136 2.500053 0.000000 1.475286 2.561190 3.694953 8.187731 2.499702 2.489110 0.000000 4.815953 3.536161 2.369262 3.612152 5.913191 5.070188 4.816710 0.000000 2.599005 1.390862 2.334395 5.269199 3.693696 2.948493 2.978326 2.275812 0.000000 7.511474 6.176247 4.723888 2.276855 8.595437 7.589382 7.507771 2.731222 4.936359 0.000000 3.564604 2.478836 3.513476 4.535884 4.630729 3.320418 4.191704 2.342822 1.481189 4.477902 0.000000 4.597978 3.587197 3.491706 3.949897 5.826285 4.406144 4.802973 1.492858 2.239826 3.256496 1.526897 0.000000 4.506986 3.089662 4.056514 3.763407 5.225091 4.376041 5.347227 2.905925 2.520147 4.475995 1.538422 2.494868 0.000000 5.649295 4.079273 2.990630 2.422677 6.509866 5.946795 5.891074 1.500945 3.101589 2.434442 2.901558 2.444120 2.613435 0.000000 5.226806 3.551526 3.500423 2.883050 5.853129 5.462621 5.839987 2.539187 2.963737 3.772718 2.560134 2.924916 1.549968 1.551237 0.000000 3.655203 2.363287 1.215132 4.737186 4.651785 4.243156 3.611821 1.447949 1.385044 4.116884 2.349100 2.315616 3.061973 2.348938 2.801990 0.000000 7.014958 5.513341 4.396040 1.230301 7.949892 7.123412 7.239685 2.502154 4.424316 1.350540 3.871399 3.044616 3.474933 1.540084 2.591543 3.736443 0.000000 7.059541 5.854057 4.199977 3.171373 8.214316 7.195412 6.885151 2.318293 4.566985 1.009454 4.325835 2.974080 4.640803 2.557458 4.029208 3.651355 2.053911 0.000000 8.469188 7.154035 5.718945 2.536741 9.571836 8.473255 8.464773 3.719377 5.900401 1.008963 5.335589 4.083171 5.271158 3.373945 4.607955 5.120089 2.046502 1.748665 0.000000 3.396813 2.802936 4.382310 5.399319 4.494599 2.713998 4.171320 3.323529 2.114243 5.342496 1.089836 2.215169 2.206724 3.968027 3.525812 3.254292 4.809689 5.174702 6.131031 0.000000 4.558807 3.924255 3.800220 4.885562 5.930376 4.268471 4.524628 2.116651 2.585747 3.796653 2.186683 1.092755 3.463141 3.380724 3.980765 2.718636 3.904830 3.287154 4.549255 2.502246 0.000000 5.580656 4.524969 4.400366 3.355262 6.768242 5.246045 5.869245 2.140572 3.240936 2.809925 2.204680 1.089863 2.681644 2.597357 3.088588 3.265102 2.626993 2.797755 3.462814 2.746282 1.777599 0.000000 4.274469 2.931556 4.491981 4.634614 4.718157 4.164941 5.348428 3.822217 2.871626 5.531826 2.178510 3.455088 1.094255 3.507402 2.172887 3.640968 4.464775 5.693252 6.329120 2.529477 4.323022 3.730541 0.000000 5.370594 4.100366 5.007750 3.520405 6.133739 4.998147 6.225569 3.461161 3.429087 4.442575 2.136367 2.755066 1.096011 3.083254 2.193388 3.946441 3.466991 4.763404 5.080390 2.516008 3.700157 2.513955 1.759173 0.000000 6.007746 4.402920 2.726498 2.908572 6.751662 6.537061 6.117255 2.086306 3.606278 2.825560 3.772554 3.365792 3.482291 1.096427 2.161079 2.557418 2.108135 2.863002 3.727161 4.861463 4.179029 3.631510 4.215499 4.071474 0.000000 4.869841 3.125053 3.090485 3.775600 5.287336 5.368061 5.488769 2.966706 2.915037 4.554850 3.000780 3.590797 2.162107 2.149352 1.094697 2.708504 3.438009 4.688105 5.441388 3.940648 4.547708 3.989478 2.352553 3.045660 2.290746 0.000000 6.224417 4.548397 4.478538 2.437938 6.750930 6.400178 6.908419 3.435731 4.039535 3.969846 3.473784 3.763444 2.185997 2.162012 1.091894 3.861872 2.637484 4.463373 4.643183 4.342311 4.851676 3.657403 2.644508 2.414715 2.635239 1.755647 0.000000 C7H10N3O6S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.1563999999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;8;9;10;2;3;4;5;6;7;1;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2433,-.0295,.0887;1.6984,-.2283,-.7042;.0221,1.9643,-1.1537;-4.4905,-.8963,-.415;4.104,-.49,-1.0157;3.1655,-.9267,1.26;3.3227,1.4079,.4113;-1.4693,.9236,.3648;.6493,.124,.1382;-4.163,.9943,.8107;-.1251,-.9414,.816;-1.1392,-.0127,1.4797;-.8635,-1.8687,-.1645;-2.3546,.2271,-.6273;-1.7176,-1.073,-1.1842;-.204,1.1177,-.3119;-3.77,.0326,-.0522;-3.5219,1.7234,1.0872;-5.0936,.9652,1.1993;.5202,-1.4798,1.5099;-.6989,.5568,2.3018;-2.0329,-.5229,1.8386;-.1524,-2.5017,-.7041;-1.4936,-2.5368,.4338;-2.4818,.9296,-1.4594;-1.0774,-.7892,-2.0256;-2.5123,-1.7022,-1.5901; 1.1886096 0.2390028 0.2294173 1 -1286.64963943 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.97D-14 1.19D-09 XBig12= 9.37D+01 2.23D+00. AX will form 8 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.97D-14 1.19D-09 XBig12= 2.43D+01 5.65D-01. 81 vectors produced by pass 2 Test12= 1.97D-14 1.19D-09 XBig12= 2.26D-01 6.93D-02. 81 vectors produced by pass 3 Test12= 1.97D-14 1.19D-09 XBig12= 1.54D-03 5.40D-03. 81 vectors produced by pass 4 Test12= 1.97D-14 1.19D-09 XBig12= 4.76D-06 3.95D-04. 65 vectors produced by pass 5 Test12= 1.97D-14 1.19D-09 XBig12= 7.35D-09 1.52D-05. 15 vectors produced by pass 6 Test12= 1.97D-14 1.19D-09 XBig12= 7.29D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 1.97D-14 1.19D-09 XBig12= 7.03D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 84 vectors. Isotropic polarizability for W= 0.000000 154.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18049.100S 2021-10-16T20:08:22.000 -89.11322 -19.20213 -19.13462 -19.12206 -19.12183 -19.12177 -19.12056 -14.41151 -14.35717 -14.35673 -10.31766 -10.29528 -10.23679 -10.23230 -10.22272 -10.19089 -10.18951 -8.13222 -6.09846 -6.09606 -6.09601 -1.13320 -1.08204 -1.03801 -1.03522 -0.97401 -0.97164 -0.96734 -0.90712 -0.85461 -0.79347 -0.75816 -0.68865 -0.64855 -0.62203 -0.60975 -0.56644 -0.54697 -0.53741 -0.52227 -0.50602 -0.48935 -0.48449 -0.46065 -0.45531 -0.44687 -0.44299 -0.42891 -0.42680 -0.41159 -0.41128 -0.39847 -0.39180 -0.38235 -0.36975 -0.34654 -0.33923 -0.33215 -0.33005 -0.32870 -0.32841 -0.29178 -0.28348 -0.27285 -0.27209 -0.26426 -0.25775 -0.25145 -0.23858 0.00206 0.02561 0.05681 0.08631 0.09826 0.10820 0.11704 0.12539 0.13149 0.14220 0.14984 0.15356 0.16033 0.16964 0.17206 0.18882 0.19977 0.20237 0.20835 0.21580 0.23691 0.24362 0.26930 0.26965 0.27989 0.28989 0.32161 0.34550 0.35174 0.37244 0.37782 0.38894 0.41836 0.42579 0.49288 0.51514 0.53271 0.54834 0.55592 0.56159 0.58857 0.60718 0.60934 0.61887 0.63509 0.64041 0.64168 0.66136 0.66431 0.66483 0.67145 0.68222 0.69819 0.71974 0.72524 0.75740 0.76526 0.78531 0.79112 0.79611 0.80992 0.81465 0.81952 0.82916 0.83018 0.84239 0.84712 0.85664 0.86851 0.89076 0.89543 0.91123 0.92082 0.93219 0.93638 0.95393 0.97837 0.98784 1.00191 1.01391 1.03599 1.04006 1.04096 1.04668 1.05681 1.06335 1.07224 1.07730 1.09861 1.10519 1.12264 1.15371 1.17955 1.18380 1.19814 1.21645 1.22902 1.23395 1.24647 1.27168 1.31424 1.33583 1.34990 1.36879 1.39577 1.42282 1.43819 1.44901 1.45634 1.47593 1.49490 1.52774 1.55484 1.57768 1.60314 1.64198 1.67336 1.68441 1.69907 1.73031 1.73459 1.74915 1.76011 1.76764 1.77873 1.78517 1.79568 1.80611 1.80997 1.81481 1.81996 1.83275 1.83631 1.84146 1.84798 1.85171 1.86036 1.87176 1.88046 1.88731 1.91468 1.91590 1.93998 1.94977 1.96880 1.97587 1.99071 2.00478 2.02783 2.03932 2.04825 2.06296 2.09825 2.10506 2.10962 2.11669 2.12869 2.13456 2.14376 2.15720 2.18626 2.20105 2.23592 2.24060 2.25306 2.27842 2.29566 2.31002 2.32332 2.32794 2.33835 2.35113 2.37844 2.38320 2.39968 2.42513 2.43211 2.46482 2.48074 2.50240 2.53236 2.54449 2.57268 2.57950 2.59565 2.60534 2.63316 2.64423 2.67940 2.69747 2.70547 2.72188 2.74440 2.76010 2.77626 2.78863 2.80219 2.80734 2.82494 2.82882 2.84169 2.86991 2.87382 2.90421 2.90501 2.94615 2.96575 2.98640 3.00933 3.03798 3.09007 3.17945 3.18530 3.27113 3.30327 3.33842 3.38117 3.41598 3.42815 3.47846 3.50979 3.51939 3.58836 3.69589 3.79836 3.92302 3.99638 4.01689 4.11085 4.15925 4.18308 4.19552 4.33460 4.42494 4.48583 4.61465 4.66789 4.75516 4.78032 4.83217 1-A. 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 S O O O O O O N N N C C C C C C C H H H H H H H H H H 1.199655 -0.478231 -0.546796 -0.562599 -0.592543 -0.603925 -0.596150 -0.512875 -0.202092 -0.590557 0.039344 -0.074469 -0.174604 -0.028717 -0.215820 0.720659 0.560430 0.303599 0.294769 0.132568 0.139756 0.136187 0.121183 0.121827 0.161122 0.120401 0.127877 -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 O O O O N N N C C C C C C C 1.199655 -0.478231 -0.546796 -0.562599 -0.592543 -0.603925 -0.596150 -0.512875 -0.202092 0.007811 0.171912 0.201474 0.068406 0.132405 0.032459 0.720659 0.560430 -1.00000 180.218 -0.169 147.493 -6.855 0.371 136.353 186.925 3.149 187.044 -8.880 -1.311 171.079 -16.7400 -0.0019 -0.0009 0.0012 3.1976 6.6253 35.5983 43.2028 53.4822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5269 43.1303 53.4347 69.1419 98.1933 121.9931 169.7505 184.6595 225.8889 254.2617 289.5964 313.6609 323.6019 370.6502 388.6591 430.0564 467.0326 486.0941 516.2343 528.4826 539.7583 545.4854 586.0387 598.2787 648.5919 660.8931 696.0080 699.8464 732.3560 790.9675 812.2190 830.6539 859.3481 886.0704 921.2521 944.5622 1004.9456 1029.1529 1031.4857 1054.7234 1058.9812 1077.6883 1093.0730 1117.5541 1166.6767 1197.8940 1228.9386 1234.7493 1244.8322 1251.5334 1275.3977 1309.0244 1331.4589 1335.1749 1357.2165 1369.0858 1383.4070 1394.1429 1404.8279 1488.9773 1500.0288 1514.2220 1596.2670 1760.2985 1816.6202 3057.1839 3059.4322 3071.2094 3091.6965 3103.7293 3131.1069 3144.9348 3158.6133 3588.1753 3727.4331 11.2619 7.7381 11.0326 7.8624 5.2684 8.2467 7.4564 4.4561 4.5720 5.7599 7.2197 1.7887 1.6271 4.5604 2.8199 6.2816 3.0713 6.5606 5.8742 5.8996 7.6823 10.2579 2.7497 7.9858 8.0418 1.7473 3.6689 3.3497 3.1119 4.6281 5.0077 2.7788 3.2447 3.2368 2.5552 2.4078 9.5949 3.9427 2.4113 2.3156 2.0691 2.1524 2.3747 2.7991 2.0216 1.9253 1.6042 15.0937 2.1586 14.7885 1.3348 1.4377 1.4742 1.6553 1.5128 1.7474 1.5973 1.8838 1.6276 1.0726 1.0946 1.0952 1.3215 10.0491 12.6683 1.0656 1.0758 1.0738 1.0638 1.1011 1.0983 1.0884 1.1059 1.0451 1.1064 0.0084 0.0085 0.0186 0.0221 0.0299 0.0723 0.1266 0.0895 0.1374 0.2194 0.3567 0.1037 0.1004 0.3691 0.2510 0.6845 0.3947 0.9133 0.9223 0.9708 1.3187 1.7984 0.5564 1.6841 1.9932 0.4497 1.0472 0.9666 0.9834 1.7060 1.9464 1.1297 1.4118 1.4973 1.2777 1.2657 5.7092 2.4604 1.5116 1.5177 1.3671 1.4728 1.6717 2.0597 1.6212 1.6278 1.4275 13.5582 1.9708 13.6477 1.2793 1.4515 1.5397 1.7386 1.6419 1.9298 1.8011 2.1573 1.8925 1.4011 1.4512 1.4795 1.9840 18.3464 24.6317 5.8678 5.9327 5.9677 5.9913 6.2494 6.3439 6.3426 6.5009 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