Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 25 25 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 222.15429999999986 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.733,-.6838,-.0123;-2.5229,-1.5672,.823;-2.2201,-.2741,-1.3164;.4418,2.9575,-.8655;3.0889,-.4788,-.7794;2.4931,.0797,1.3488;.0963,.9522,.327;-.0296,-1.3806,-.2051;-1.2284,.7455,.9324;.8102,-.0995,-.3719;-1.58,2.1665,.4765;-.1697,2.2029,-.1437;.0336,-2.2732,-1.4453;.3237,-2.1991,1.0464;2.1962,-.1481,.1855;-1.4752,.641,1.9889;.9354,.1081,-1.4346;-2.3536,2.1576,-.2913;-1.6611,2.8471,1.324;.0181,-3.3197,-1.1409;-.8249,-2.068,-2.0848;.9527,-2.068,-1.9942;.2585,-3.2624,.8155;1.3381,-1.9578,1.3639;-.3749,-1.9578,1.8475; g16 Output=mol.log NProcShared=64 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 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 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 2 3 8 9 12 15 15 9 10 12 10 13 14 11 16 15 17 12 18 19 20 21 22 23 24 25 1.4498 1.4511 1.8505 1.7861 1.2101 1.3555 1.222 1.4711 1.4506 1.3626 1.5409 1.5293 1.5366 1.5332 1.09 1.4947 1.09 1.5411 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 8 9 9 10 1 1 1 10 10 13 1 1 1 7 7 11 7 7 7 8 8 15 9 9 9 12 12 18 4 4 7 8 8 8 20 20 21 8 8 8 23 23 24 5 5 6 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 8 9 8 9 9 10 12 12 10 13 14 13 14 14 7 11 16 11 16 16 8 15 17 15 17 17 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 10 10 120.4576 109.3966 109.6814 108.7638 110.1351 95.5307 122.6555 95.4712 126.5223 101.5315 110.0177 109.1096 112.0212 113.9369 109.8827 98.5794 121.3071 111.8401 87.3582 128.0417 108.9756 106.4038 107.4733 112.8422 115.9754 109.0567 105.2623 86.0834 111.3835 111.3836 111.4841 111.484 120.0003 132.8276 135.8259 91.0284 109.4712 109.4711 109.471 109.4713 109.4712 109.4715 109.4713 109.4713 109.4715 109.471 109.4713 109.471 124.2721 110.6813 125.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 1 1 1 7 7 7 16 16 16 7 7 8 8 17 17 9 9 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 10 13 14 10 13 14 10 13 14 7 11 16 7 11 16 7 11 16 1 11 16 1 11 16 8 15 17 8 15 17 4 11 4 11 7 15 17 7 15 17 7 15 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 19 12 18 19 12 18 19 5 6 5 6 5 6 4 7 4 7 4 7 -149.8894 91.3201 -29.297 76.7034 -42.0872 -162.7042 -36.7594 -155.55 83.833 145.0436 -122.8246 8.0008 -80.1641 11.9677 142.7931 32.1517 124.2835 -104.8911 -21.1372 -142.4093 105.4296 119.3507 -1.9214 -114.0825 -5.0416 -129.8843 114.5177 -133.0326 102.1247 -13.4733 -172.2103 1.9099 -34.013 140.1071 27.6368 147.0826 -94.3565 144.9835 -95.5707 22.9902 -89.5008 29.9449 148.5058 -103.3961 16.604 136.6041 144.4649 -95.535 24.4651 16.7541 136.7542 -103.2457 104.6438 -135.3564 -15.3565 -142.6955 -22.6957 97.3042 -16.0559 103.9439 -136.0562 -96.7423 14.815 151.7005 1.695 113.2523 -109.8622 131.2244 -117.2183 19.6672 -145.7844 34.0971 95.3537 -84.7648 -25.2707 154.6108 171.9821 -1.8284 60.5251 -113.2854 -76.5607 109.6288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 25 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00263 0.00352 0.00422 0.00569 0.00979 0.01564 0.02862 0.03147 0.03945 0.04394 0.04635 0.04705 0.05142 0.05279 0.05461 0.05806 0.05920 0.06006 0.06023 0.06427 0.06804 0.06995 0.07412 0.07457 0.08034 0.08690 0.09572 0.09866 0.11526 0.12478 0.14903 0.15668 0.15971 0.15995 0.16134 0.16528 0.17003 0.17388 0.19416 0.19854 0.22498 0.24429 0.24785 0.24946 0.25670 0.27486 0.29476 0.29989 0.31277 0.31639 0.33823 0.34743 0.34752 0.34790 0.34803 0.34823 0.34835 0.34861 0.34885 0.34976 0.35473 0.36579 0.45788 0.62027 0.89085 0.94275 0.95695 0.99580 -8.99392472e-11 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 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 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 D78 D79 D80 D81 D82 2.79758 2.80357 3.55478 3.48270 2.28915 2.37993 2.36092 2.76265 2.79482 2.62810 2.95517 2.88768 2.90088 2.91628 2.06294 2.97090 2.07025 2.91532 2.06262 2.06194 2.06754 2.06463 2.06421 2.06330 2.06379 2.06611 2.07093 1.96579 1.96530 1.90456 1.88754 1.61526 2.10833 1.62516 2.22162 1.79800 1.90626 1.87256 1.95780 1.97304 1.94721 1.75722 2.05271 1.90293 1.56376 2.05144 2.08952 1.86471 2.00999 1.86272 1.95773 1.89554 1.86856 1.47209 2.01164 2.00495 1.97908 2.02928 1.93069 2.28767 2.38299 1.61111 1.94293 1.94372 1.86715 1.90197 1.90846 1.89872 1.93496 1.87904 1.96410 1.90355 1.89847 1.88218 2.25794 1.97669 2.04856 -2.65132 1.54801 -0.56523 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0.45216 2.67029 -1.55116 2.49993 -1.56512 0.49661 -1.56298 0.65515 2.71688 -1.20996 0.91650 2.98918 3.09125 -1.06548 1.00721 0.85722 2.98368 -1.22683 1.01839 3.09925 -1.11224 2.98853 -1.21380 0.85790 -1.06882 1.01204 3.08374 -1.67910 0.29716 2.57289 0.09867 2.07492 -1.93253 2.22617 -2.08076 0.19497 -3.04361 0.09945 1.10183 -2.03829 -0.97583 2.16723 2.98209 -0.10382 0.97304 -2.11287 -1.29410 1.90318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000046 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.666247e-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 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 2 3 8 9 12 15 15 9 10 12 10 13 14 11 16 15 17 12 18 19 20 21 22 23 24 25 1.4804 1.4836 1.8811 1.843 1.2114 1.2594 1.2493 1.4619 1.479 1.3907 1.5638 1.5281 1.5351 1.5432 1.0917 1.5721 1.0955 1.5427 1.0915 1.0911 1.0941 1.0926 1.0923 1.0919 1.0921 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 9 9 10 1 1 1 10 10 13 1 1 1 7 7 11 7 7 7 8 8 15 9 9 9 12 12 18 4 4 7 8 8 8 20 20 21 8 8 8 23 23 24 5 5 6 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 8 9 8 9 9 10 12 12 10 13 14 13 14 14 7 11 16 11 16 16 8 15 17 15 17 17 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 10 10 118.6553 112.6314 112.6037 109.1231 108.1483 92.5477 120.7983 93.1147 127.2895 103.0179 109.2205 107.29 112.1735 113.0471 111.5669 100.6814 117.6117 109.03 89.597 117.5391 119.7208 106.8398 115.1639 106.7257 112.1695 108.6063 107.0606 84.3445 115.2582 114.8754 113.3927 116.2692 110.6205 131.074 136.5352 92.3097 111.3217 111.3667 106.9799 108.9748 109.3465 108.7888 110.8651 107.6612 112.5345 109.0656 108.7741 107.841 129.3703 113.256 117.3737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 1 1 1 7 7 7 16 16 16 7 7 8 8 17 17 9 9 18 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 10 13 14 10 13 14 10 13 14 7 11 16 7 11 16 7 11 16 1 11 16 1 11 16 8 15 17 8 15 17 4 11 4 11 7 15 17 7 15 17 7 15 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 19 12 18 19 12 18 19 5 6 5 6 5 6 4 7 4 7 4 -151.9096 88.6947 -32.3851 74.1076 -45.2881 -166.3679 -36.1001 -155.4958 83.4244 150.2969 -114.5063 26.0499 -76.6167 18.5801 159.1363 34.4635 129.6603 -89.7835 -25.8238 -143.8798 92.377 111.8045 -6.2515 -129.9947 -0.2853 -125.5806 115.7574 -122.5226 112.1821 -6.4799 -170.8305 6.2585 -37.5191 139.5699 25.9069 152.9961 -88.8751 143.2358 -89.675 28.4538 -89.5523 37.5369 155.6657 -69.3266 52.5106 171.2663 177.1146 -61.0483 57.7074 49.1142 170.9513 -70.293 58.3497 177.5739 -63.7266 171.2301 -69.5457 49.1538 -61.2392 57.985 176.6845 -96.2058 17.0244 147.4144 5.6527 118.8829 -110.727 127.5492 -119.2206 11.1694 -174.3854 5.6986 63.1313 -116.7848 -55.9102 124.1738 170.8618 -5.9478 55.7525 -121.0572 -74.145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.15429999999986 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1.095527 3.761792 2.640234 2.587937 3.473864 2.163879 4.026348 0.000000 2.959068 3.866307 2.660963 2.985133 6.414890 5.671258 2.915548 4.332970 2.238393 4.054371 1.091494 2.215502 5.273004 5.313037 5.444144 3.048023 4.149901 0.000000 3.811816 4.578570 4.092114 3.105543 6.497514 5.150397 2.847655 4.850428 2.233551 4.303568 1.091130 2.249575 6.115493 5.466772 5.330392 2.550752 4.688758 1.794654 0.000000 3.064888 3.367155 3.433431 6.174359 4.100703 5.389216 4.542402 2.178971 4.592716 3.523487 5.752799 5.504051 1.094093 2.715344 4.307007 5.005150 3.656713 5.820638 6.724213 0.000000 2.910260 3.865294 2.636174 4.881168 3.793111 5.061864 3.841318 2.178368 4.210291 2.835121 4.995545 4.467859 1.092557 3.484890 3.904630 4.959373 2.458449 4.969244 6.057688 1.779906 0.000000 3.741364 4.525739 4.059631 5.544948 2.536416 4.286021 4.128899 2.122073 4.735460 2.740890 5.814766 5.109632 1.092334 2.817508 3.074115 5.231951 2.701525 6.081903 6.773553 1.783835 1.776412 0.000000 2.917072 2.652414 4.178797 6.365063 4.214951 4.588788 4.116155 2.177740 3.815664 3.527850 5.322448 5.385317 2.800679 1.091850 3.983330 3.641763 4.318593 5.714851 6.006664 2.539626 3.758418 3.247053 0.000000 3.731861 4.069477 4.841972 5.989648 2.651728 3.304772 3.851808 2.136919 4.174331 2.872385 5.618060 5.210909 2.725847 1.092110 2.650193 4.109850 3.674976 6.204841 6.299290 2.958721 3.762482 2.570455 1.778722 0.000000 2.992667 3.190498 4.379359 5.398104 3.650774 3.181230 3.038007 2.199611 2.920743 2.788471 4.434391 4.392365 3.497722 1.093336 2.982553 2.529043 3.837178 5.123379 4.934241 3.758208 4.346092 3.784765 1.776489 1.766278 0.000000 0.7174103 0.5975715 0.4113672 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010616482 -0.008960667 0.010833009 -0.026685911 -0.020439281 0.015778357 -0.013056446 0.011379315 -0.030046934 0.006476253 0.000750287 -0.001669572 -0.047785537 0.014420401 0.046099556 -0.007812296 0.008236081 0.033528678 0.003823558 -0.001259880 0.013827611 0.010407088 -0.008087450 0.000463814 0.001037001 0.019536698 -0.009596452 -0.001730128 0.001833886 0.008914343 0.002232891 0.006100656 -0.005487576 -0.020639449 0.006272769 -0.004000212 -0.003935064 0.001631051 -0.003576051 -0.001651461 0.005119081 0.005004561 0.092693329 -0.036116211 -0.086561994 0.019078133 -0.013233562 0.005119393 -0.006755010 0.007966111 0.000099990 -0.004773136 0.011354598 0.003882177 -0.013814919 0.003645215 -0.003911812 -0.001105325 -0.000727603 -0.004892697 0.001618270 -0.001427645 -0.006765971 0.001348077 -0.001582265 -0.000870135 -0.002131063 -0.000061631 0.004811621 -0.001457086 -0.002068560 0.002946759 0.004001750 -0.004281393 0.006069538 0.092693329 0.019674921 4 -1140.02654857 PT22447.100S 2021-10-16T22:42:24.000 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 S O O O O O N C C C C C C C C H H H H H H H H H H 1.154153 -0.561619 -0.570685 -0.519116 -0.731790 -0.602494 -0.431804 -0.218814 -0.127762 0.033502 -0.305779 0.564171 -0.330318 -0.322386 0.522789 0.182221 0.130633 0.171730 0.166868 0.126647 0.137032 0.136789 0.124143 0.141690 0.130198 -1.00000 -19.06236 -14.37183 -10.30217 -10.26354 -10.25070 -10.24245 -10.22576 -10.21423 -10.18482 -10.18275 -8.11678 -6.08130 -6.08002 -6.07905 -1.09926 -1.05450 -0.99983 -0.99720 -0.97810 -0.91072 -0.83783 -0.77726 -0.72843 -0.69694 -0.67872 -0.62830 -0.56503 -0.54816 -0.52571 -0.50179 -0.48602 -0.48477 -0.47400 -0.45254 -0.44767 -0.43236 -0.41679 -0.40692 -0.40012 -0.39751 -0.39605 -0.38830 -0.37244 -0.37079 -0.36298 -0.35559 -0.33732 -0.33436 -0.32002 -0.30584 -0.29580 -0.27340 -0.26067 -0.22428 -0.20960 -0.20549 0.00471 0.03849 0.05327 0.06262 0.07270 0.08517 0.09414 0.12025 0.13241 0.13866 0.15545 0.15964 0.16478 0.17738 0.18459 0.19553 0.20279 0.21058 0.22147 0.23379 0.24427 0.26470 0.27276 0.29546 0.32606 0.34201 0.36004 0.39342 0.39999 0.42325 0.45595 0.46579 0.47905 0.49959 0.51661 0.53098 0.54253 0.55153 0.57834 0.59159 0.60734 0.62387 0.63204 0.64921 0.66374 0.68094 0.68688 0.68954 0.72131 0.72915 0.73366 0.74372 0.76855 0.78392 0.78813 0.79936 0.81590 0.82392 0.84448 0.84816 0.85006 0.85426 0.86718 0.86976 0.88291 0.89006 0.89565 0.89902 0.92121 0.93494 0.94282 0.95476 0.96289 0.97493 0.99354 1.01523 1.02196 1.04093 1.05857 1.06209 1.07143 1.08530 1.10630 1.11683 1.13095 1.14727 1.16742 1.19207 1.20085 1.21194 1.23379 1.26783 1.29685 1.31155 1.32621 1.37961 1.42555 1.44353 1.47067 1.50804 1.55202 1.56919 1.60880 1.61524 1.63345 1.65242 1.66142 1.66918 1.67883 1.71920 1.72361 1.73809 1.75781 1.77538 1.78357 1.79253 1.80367 1.81411 1.82429 1.83420 1.83977 1.85131 1.85622 1.86353 1.88268 1.88394 1.90179 1.90864 1.93206 1.93943 1.94891 1.95654 1.97901 1.99559 2.01120 2.01902 2.02994 2.04057 2.05672 2.06191 2.08092 2.09468 2.11045 2.11897 2.12772 2.14067 2.14454 2.15815 2.18254 2.19836 2.21238 2.23945 2.27646 2.30887 2.32197 2.33220 2.35502 2.37501 2.38570 2.43985 2.45688 2.49912 2.50734 2.53794 2.55313 2.57123 2.58719 2.59632 2.62910 2.64486 2.67199 2.68613 2.69406 2.71389 2.72529 2.74145 2.75623 2.77220 2.78663 2.81879 2.83282 2.86899 2.88984 2.90580 2.91666 2.91830 2.95929 2.97376 2.99042 3.04981 3.07526 3.13610 3.19355 3.20844 3.25235 3.27604 3.32186 3.41109 3.42336 3.43422 3.47738 3.48521 3.49380 3.88286 3.94167 3.99289 4.07925 4.14838 4.23010 4.32296 4.41457 4.42648 4.47285 4.55391 4.63866 4.66715 4.78009 4.80751 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 S O O O O O N C C C C C C C C H H H H H H H H H H 1.148115 -0.564304 -0.595521 -0.517279 -0.646329 -0.636969 -0.425224 -0.217946 -0.136448 0.011952 -0.297655 0.561368 -0.319765 -0.319823 0.531573 0.177645 0.126628 0.170397 0.167403 0.119566 0.127675 0.142628 0.129596 0.139359 0.123355 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9641 -0.3251 1.9300 9.1753 -144.1823 -106.3243 -100.5115 -8.6748 -8.5336 5.9342 -27.1762 10.6817 16.4945 -8.6748 -8.5336 5.9342 -38.0197 4.4720 9.2161 0.8072 58.8730 -4.3297 7.2587 8.3721 19.8747 -17.4229 -2121.0138 -1558.8918 -504.4227 14.5940 -46.0149 -8.9323 60.5369 -41.8093 -8.5895 -565.5134 -420.3031 -341.5181 -16.3286 6.7807 -4.6753 0 -1140.0265486 6.319E-9 3.695E-6 -20.2048748,7.9416188,12.263256,-6.4494976,-6.3444887,4.4119378 C01 [X(C8H10N1O5S1)] -3.8348848 -0.3589136 0.7213844 -0.000001980 0.000002827 -0.000000501 -0.000002237 0.000006458 -0.000000707 0.000000185 0.000005849 0.000001556 0.000008138 -0.000001190 0.000001599 -0.000002097 -0.000008389 -0.000001257 0.000003519 -0.000006894 0.000001226 0.000002959 -0.000000988 0.000001220 -0.000002476 0.000000169 -0.000001704 0.000004237 0.000004505 0.000002035 0.000001396 -0.000003620 0.000000442 0.000005253 0.000002808 -0.000000748 0.000006780 0.000002107 0.000000329 -0.000005716 0.000001427 0.000000202 -0.000004392 -0.000001979 -0.000000344 -0.000001055 -0.000006879 -0.000002433 0.000002463 0.000002155 0.000000442 0.000001511 -0.000001911 -0.000000227 0.000006264 0.000006745 0.000002060 0.000009388 0.000004134 0.000001936 -0.000007451 0.000000712 -0.000000669 -0.000003781 0.000000920 -0.000000501 -0.000005986 -0.000003635 -0.000001505 -0.000006658 0.000000519 -0.000000760 -0.000005740 -0.000003856 -0.000001276 -0.000002524 -0.000001992 -0.000000417 222.15429999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7428,-.7203,-.0429;-2.6107,-1.6481,.7171;-2.2124,-.2249,-1.3601;.1644,2.9769,-.9911;2.9908,-1.0624,-.4975;2.6854,.4437,1.1704;.0861,1.0222,.3462;.0194,-1.3554,-.2158;-1.2088,.7313,.9592;.8577,-.0405,-.3341;-1.7141,2.1238,.5267;-.3563,2.2226,-.1991;.1217,-2.2195,-1.4719;.3405,-2.1608,1.0509;2.3319,-.2287,.1785;-1.2168,.4568,2.0157;.9184,.2414,-1.391;-2.5689,2.119,-.152;-1.8768,2.8275,1.3446;-.4279,-3.1582,-1.3549;-.2587,-1.6922,-2.35;1.1813,-2.4372,-1.624;-.3658,-2.9837,1.178;1.3471,-2.569,.9377;.3286,-1.5442,1.9537; Gaussian 16 GINC-ART GMALLOCI remark line goes here 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 0 222.15429999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7428,-.7203,-.0429;-2.6107,-1.6481,.7171;-2.2124,-.2249,-1.3601;.1644,2.9769,-.9911;2.9908,-1.0623,-.4975;2.6854,.4437,1.1704;.0861,1.0222,.3462;.0194,-1.3554,-.2158;-1.2088,.7313,.9592;.8577,-.0405,-.3341;-1.7141,2.1238,.5267;-.3563,2.2226,-.1991;.1217,-2.2195,-1.4719;.3405,-2.1608,1.0509;2.3319,-.2287,.1785;-1.2168,.4568,2.0157;.9184,.2414,-1.391;-2.5689,2.119,-.152;-1.8768,2.8275,1.3446;-.4279,-3.1582,-1.3549;-.2587,-1.6922,-2.35;1.1813,-2.4372,-1.624;-.3658,-2.9837,1.178;1.3471,-2.569,.9377;.3286,-1.5442,1.9537; 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 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 2 3 8 9 12 15 15 9 10 12 10 13 14 11 16 15 17 12 18 19 20 21 22 23 24 25 1.4804 1.4836 1.8811 1.843 1.2114 1.2594 1.2493 1.4619 1.479 1.3907 1.5638 1.5281 1.5351 1.5432 1.0917 1.5721 1.0955 1.5427 1.0915 1.0911 1.0941 1.0926 1.0923 1.0919 1.0921 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 9 9 10 1 1 1 10 10 13 1 1 1 7 7 11 7 7 7 8 8 15 9 9 9 12 12 18 4 4 7 8 8 8 20 20 21 8 8 8 23 23 24 5 5 6 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 8 9 8 9 9 10 12 12 10 13 14 13 14 14 7 11 16 11 16 16 8 15 17 15 17 17 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 23 24 25 24 25 25 6 10 10 118.6553 112.6314 112.6037 109.1231 108.1483 92.5477 120.7983 93.1147 127.2895 103.0179 109.2205 107.29 112.1735 113.0471 111.5669 100.6814 117.6117 109.03 89.597 117.5391 119.7208 106.8398 115.1639 106.7257 112.1695 108.6063 107.0606 84.3445 115.2582 114.8754 113.3927 116.2692 110.6205 131.074 136.5352 92.3097 111.3217 111.3667 106.9799 108.9748 109.3465 108.7888 110.8651 107.6612 112.5345 109.0656 108.7741 107.841 129.3703 113.256 117.3737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 1 1 1 7 7 7 16 16 16 7 7 8 8 17 17 9 9 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 10 13 14 10 13 14 10 13 14 7 11 16 7 11 16 7 11 16 1 11 16 1 11 16 8 15 17 8 15 17 4 11 4 11 7 15 17 7 15 17 7 15 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 19 12 18 19 12 18 19 5 6 5 6 5 6 4 7 4 7 4 7 -151.9096 88.6947 -32.3851 74.1076 -45.2881 -166.3679 -36.1001 -155.4958 83.4244 150.2969 -114.5063 26.0499 -76.6167 18.5801 159.1363 34.4635 129.6603 -89.7835 -25.8238 -143.8798 92.377 111.8045 -6.2515 -129.9947 -0.2853 -125.5806 115.7574 -122.5226 112.1821 -6.4799 -170.8305 6.2585 -37.5191 139.5699 25.9069 152.9961 -88.8751 143.2358 -89.675 28.4538 -89.5523 37.5369 155.6657 -69.3266 52.5106 171.2663 177.1146 -61.0483 57.7074 49.1142 170.9513 -70.293 58.3497 177.5739 -63.7266 171.2301 -69.5457 49.1538 -61.2392 57.985 176.6845 -96.2058 17.0244 147.4144 5.6527 118.8829 -110.727 127.5492 -119.2206 11.1694 -174.3854 5.6986 63.1313 -116.7848 -55.9102 124.1738 170.8618 -5.9478 55.7525 -121.0572 -74.145 109.0453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00238 0.00352 0.00375 0.00450 0.00814 0.01407 0.01987 0.02719 0.03045 0.03413 0.03663 0.04118 0.04191 0.04436 0.04495 0.04650 0.04759 0.04864 0.05228 0.05409 0.05454 0.05669 0.06340 0.06598 0.07664 0.08199 0.09271 0.09741 0.10259 0.11509 0.12183 0.12373 0.12882 0.13600 0.14377 0.14855 0.14994 0.15320 0.15951 0.16793 0.17058 0.18054 0.18911 0.20039 0.22015 0.22957 0.26269 0.26603 0.27925 0.29138 0.30428 0.33175 0.33312 0.33980 0.34184 0.34239 0.34505 0.34557 0.34719 0.34750 0.34988 0.35110 0.35197 0.53993 0.54906 0.59009 0.76702 0.85776 Angle between quadratic step and forces= 71.20 degrees. 1 2 0.00001820 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 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 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 D78 D79 D80 D81 D82 2.79758 2.80357 3.55478 3.48270 2.28915 2.37993 2.36092 2.76265 2.79482 2.62810 2.95517 2.88768 2.90088 2.91628 2.06294 2.97090 2.07025 2.91532 2.06262 2.06194 2.06754 2.06463 2.06421 2.06330 2.06379 2.06611 2.07093 1.96579 1.96530 1.90456 1.88754 1.61526 2.10833 1.62516 2.22162 1.79800 1.90626 1.87256 1.95780 1.97304 1.94721 1.75722 2.05271 1.90293 1.56376 2.05144 2.08952 1.86471 2.00999 1.86272 1.95773 1.89554 1.86856 1.47209 2.01164 2.00495 1.97908 2.02928 1.93069 2.28767 2.38299 1.61111 1.94293 1.94372 1.86715 1.90197 1.90846 1.89872 1.93496 1.87904 1.96410 1.90355 1.89847 1.88218 2.25794 1.97669 2.04856 -2.65132 1.54801 -0.56523 1.29342 -0.79043 -2.90367 -0.63006 -2.71391 1.45603 2.62318 -1.99851 0.45466 -1.33721 0.32428 2.77745 0.60150 2.26300 -1.56702 -0.45071 -2.51118 1.61228 1.95136 -0.10911 -2.26884 -0.00498 -2.19179 2.02035 -2.13842 1.95795 -0.11310 -2.98156 0.10923 -0.65483 2.43596 0.45216 2.67029 -1.55116 2.49994 -1.56512 0.49661 -1.56298 0.65514 2.71688 -1.20998 0.91648 2.98916 3.09123 -1.06549 1.00718 0.85720 2.98366 -1.22684 1.01839 3.09925 -1.11224 2.98853 -1.21380 0.85790 -1.06883 1.01203 3.08373 -1.67911 0.29713 2.57287 0.09866 2.07490 -1.93255 2.22615 -2.08079 0.19494 -3.04360 0.09946 1.10185 -2.03828 -0.97582 2.16724 2.98210 -0.10381 0.97306 -2.11285 -1.29408 1.90320 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00005 0.00005 0.00002 0.00004 0.00004 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00005 0.00005 0.00002 0.00004 0.00004 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 2.79758 2.80357 3.55478 3.48271 2.28914 2.37993 2.36093 2.76265 2.79482 2.62811 2.95517 2.88768 2.90089 2.91628 2.06294 2.97089 2.07025 2.91532 2.06262 2.06194 2.06754 2.06463 2.06421 2.06330 2.06379 2.06611 2.07092 1.96578 1.96531 1.90456 1.88754 1.61526 2.10833 1.62515 2.22161 1.79800 1.90625 1.87256 1.95781 1.97304 1.94721 1.75722 2.05270 1.90294 1.56376 2.05145 2.08953 1.86471 2.01000 1.86271 1.95773 1.89554 1.86855 1.47209 2.01165 2.00494 1.97910 2.02926 1.93069 2.28767 2.38299 1.61111 1.94293 1.94372 1.86716 1.90197 1.90845 1.89872 1.93496 1.87904 1.96410 1.90356 1.89846 1.88218 2.25793 1.97669 2.04856 -2.65133 1.54799 -0.56524 1.29341 -0.79045 -2.90368 -0.63007 -2.71393 1.45603 2.62318 -1.99851 0.45465 -1.33721 0.32428 2.77745 0.60151 2.26300 -1.56702 -0.45072 -2.51117 1.61228 1.95132 -0.10913 -2.26886 -0.00497 -2.19179 2.02036 -2.13839 1.95798 -0.11306 -2.98154 0.10925 -0.65483 2.43596 0.45216 2.67029 -1.55116 2.49994 -1.56512 0.49662 -1.56298 0.65515 2.71689 -1.20996 0.91651 2.98919 3.09125 -1.06548 1.00721 0.85722 2.98368 -1.22682 1.01839 3.09924 -1.11225 2.98852 -1.21381 0.85789 -1.06883 1.01203 3.08373 -1.67908 0.29718 2.57292 0.09868 2.07494 -1.93251 2.22618 -2.08074 0.19500 -3.04362 0.09943 1.10182 -2.03831 -0.97585 2.16721 2.98209 -0.10383 0.97303 -2.11288 -1.29411 1.90316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000079 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.628225e-10 6-31G(d,p) (6D, 7F) 25 25 25 1.00e+00 60 F 0.000000 1.480415 0.000000 1.483584 2.549332 0.000000 4.266812 5.657698 4.004579 0.000000 4.767673 5.761504 5.340261 4.954543 0.000000 4.736662 5.712233 5.553251 4.176644 2.267846 0.000000 2.555878 3.813219 3.122446 2.369669 3.673434 2.787513 0.000000 1.881110 2.805960 2.751020 4.403432 2.999063 3.502232 2.443936 0.000000 1.842964 2.772264 2.702002 3.275975 4.793312 3.910526 1.461931 2.691338 0.000000 2.703578 3.964700 3.242167 3.164912 2.370912 2.416330 1.478953 1.563809 2.557076 0.000000 2.900766 3.881723 3.053700 2.561276 5.773806 4.753192 2.118269 3.957416 1.543231 3.469762 0.000000 3.256918 4.572090 3.283809 1.211364 4.699297 3.780482 1.390733 3.597683 2.071791 2.571705 1.542723 0.000000 2.786800 3.547451 3.072274 5.218764 3.243492 4.543889 3.716886 1.528094 4.048218 2.565996 5.121479 4.645574 0.000000 2.758898 3.013899 4.009715 5.531414 3.260118 3.506619 3.269956 1.535082 3.282217 2.584872 4.780614 4.611114 2.532999 0.000000 4.110225 5.170496 4.797670 4.042447 1.259406 1.249347 2.576084 2.602407 3.750689 1.572131 4.693145 3.657580 3.401802 2.908624 0.000000 2.429044 2.839007 3.585042 4.159302 5.131073 3.992743 2.191973 3.129204 1.091663 3.173730 2.289922 2.960403 4.595448 3.194948 4.054455 0.000000 3.134367 4.524242 3.165425 2.865503 2.606378 3.118339 2.078475 2.176905 3.207566 1.095527 3.761792 2.640234 2.587937 3.473864 2.163879 4.026348 0.000000 2.959068 3.866307 2.660963 2.985133 6.414890 5.671258 2.915548 4.332970 2.238393 4.054371 1.091494 2.215502 5.273004 5.313037 5.444144 3.048023 4.149901 0.000000 3.811816 4.578570 4.092114 3.105543 6.497514 5.150397 2.847655 4.850428 2.233551 4.303568 1.091130 2.249575 6.115493 5.466772 5.330392 2.550752 4.688758 1.794654 0.000000 3.064888 3.367155 3.433431 6.174359 4.100703 5.389216 4.542402 2.178971 4.592716 3.523487 5.752799 5.504051 1.094093 2.715344 4.307007 5.005150 3.656713 5.820638 6.724213 0.000000 2.910260 3.865294 2.636174 4.881168 3.793111 5.061864 3.841318 2.178368 4.210291 2.835121 4.995545 4.467859 1.092557 3.484890 3.904630 4.959373 2.458449 4.969244 6.057688 1.779906 0.000000 3.741364 4.525739 4.059631 5.544948 2.536416 4.286021 4.128899 2.122073 4.735460 2.740890 5.814766 5.109632 1.092334 2.817508 3.074115 5.231951 2.701525 6.081903 6.773553 1.783835 1.776412 0.000000 2.917072 2.652414 4.178797 6.365063 4.214951 4.588788 4.116155 2.177740 3.815664 3.527850 5.322448 5.385317 2.800679 1.091850 3.983330 3.641763 4.318593 5.714851 6.006664 2.539626 3.758418 3.247053 0.000000 3.731861 4.069477 4.841972 5.989648 2.651728 3.304772 3.851808 2.136919 4.174331 2.872385 5.618060 5.210909 2.725847 1.092110 2.650193 4.109850 3.674976 6.204841 6.299290 2.958721 3.762482 2.570455 1.778722 0.000000 2.992667 3.190498 4.379359 5.398104 3.650774 3.181230 3.038007 2.199611 2.920743 2.788471 4.434391 4.392365 3.497722 1.093336 2.982553 2.529043 3.837178 5.123379 4.934241 3.758208 4.346092 3.784765 1.776489 1.766278 0.000000 0.7174103 0.5975715 0.4113672 1 -1140.02654857 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.70D-14 1.28D-09 XBig12= 1.03D+02 3.07D+00. AX will form 6 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.70D-14 1.28D-09 XBig12= 2.93D+01 1.11D+00. 75 vectors produced by pass 2 Test12= 1.70D-14 1.28D-09 XBig12= 2.61D-01 6.68D-02. 75 vectors produced by pass 3 Test12= 1.70D-14 1.28D-09 XBig12= 1.01D-03 3.53D-03. 75 vectors produced by pass 4 Test12= 1.70D-14 1.28D-09 XBig12= 2.62D-06 1.69D-04. 61 vectors produced by pass 5 Test12= 1.70D-14 1.28D-09 XBig12= 3.45D-09 4.82D-06. 16 vectors produced by pass 6 Test12= 1.70D-14 1.28D-09 XBig12= 3.49D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 1.70D-14 1.28D-09 XBig12= 3.39D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 455 with 78 vectors. Isotropic polarizability for W= 0.000000 150.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15249.100S 2021-10-16T22:46:46.000 -19.06236 -14.37183 -10.30217 -10.26354 -10.25070 -10.24245 -10.22576 -10.21423 -10.18481 -10.18275 -8.11678 -6.08130 -6.08002 -6.07905 -1.09926 -1.05450 -0.99983 -0.99720 -0.97810 -0.91072 -0.83783 -0.77726 -0.72843 -0.69694 -0.67872 -0.62830 -0.56503 -0.54816 -0.52571 -0.50179 -0.48602 -0.48477 -0.47400 -0.45254 -0.44767 -0.43236 -0.41679 -0.40692 -0.40012 -0.39751 -0.39605 -0.38830 -0.37244 -0.37079 -0.36298 -0.35559 -0.33732 -0.33436 -0.32002 -0.30584 -0.29580 -0.27340 -0.26067 -0.22428 -0.20960 -0.20549 0.00471 0.03849 0.05327 0.06262 0.07270 0.08517 0.09414 0.12025 0.13241 0.13866 0.15545 0.15964 0.16478 0.17738 0.18459 0.19553 0.20279 0.21058 0.22147 0.23379 0.24427 0.26470 0.27276 0.29546 0.32606 0.34201 0.36004 0.39342 0.39999 0.42325 0.45595 0.46579 0.47905 0.49959 0.51661 0.53098 0.54253 0.55153 0.57834 0.59159 0.60734 0.62387 0.63204 0.64921 0.66374 0.68094 0.68688 0.68954 0.72131 0.72915 0.73366 0.74372 0.76855 0.78392 0.78813 0.79936 0.81590 0.82392 0.84448 0.84816 0.85006 0.85426 0.86718 0.86976 0.88291 0.89006 0.89565 0.89902 0.92121 0.93494 0.94282 0.95476 0.96289 0.97493 0.99354 1.01523 1.02196 1.04093 1.05857 1.06209 1.07143 1.08530 1.10630 1.11683 1.13095 1.14727 1.16742 1.19207 1.20085 1.21194 1.23379 1.26783 1.29685 1.31155 1.32621 1.37961 1.42555 1.44353 1.47067 1.50804 1.55202 1.56919 1.60880 1.61524 1.63345 1.65242 1.66142 1.66918 1.67883 1.71920 1.72361 1.73809 1.75781 1.77538 1.78357 1.79253 1.80367 1.81411 1.82429 1.83420 1.83977 1.85131 1.85622 1.86353 1.88268 1.88394 1.90179 1.90864 1.93205 1.93943 1.94891 1.95654 1.97901 1.99559 2.01120 2.01902 2.02994 2.04057 2.05672 2.06191 2.08092 2.09468 2.11045 2.11897 2.12772 2.14067 2.14454 2.15815 2.18254 2.19836 2.21238 2.23945 2.27646 2.30887 2.32197 2.33220 2.35502 2.37501 2.38570 2.43985 2.45688 2.49912 2.50734 2.53794 2.55313 2.57123 2.58719 2.59632 2.62910 2.64486 2.67199 2.68613 2.69406 2.71389 2.72529 2.74145 2.75623 2.77220 2.78663 2.81879 2.83282 2.86899 2.88984 2.90580 2.91666 2.91830 2.95929 2.97376 2.99042 3.04981 3.07526 3.13610 3.19355 3.20844 3.25235 3.27604 3.32186 3.41109 3.42336 3.43422 3.47738 3.48521 3.49380 3.88286 3.94167 3.99289 4.07925 4.14838 4.23010 4.32296 4.41457 4.42648 4.47285 4.55391 4.63866 4.66715 4.78009 4.80751 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 S O O O O O N C C C C C C C C H H H H H H H H H H 1.148115 -0.564303 -0.595521 -0.517279 -0.646329 -0.636970 -0.425225 -0.217945 -0.136449 0.011951 -0.297655 0.561368 -0.319764 -0.319822 0.531574 0.177645 0.126629 0.170397 0.167403 0.119566 0.127675 0.142627 0.129596 0.139359 0.123355 -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 S O O O O O N C C C C C C C C 1.148115 -0.564303 -0.595521 -0.517279 -0.646329 -0.636970 -0.425225 -0.217945 0.041197 0.138580 0.040146 0.561368 0.070104 0.072488 0.531574 -1.00000 152.037 -4.368 163.895 -5.404 0.529 135.202 176.809 1.546 189.516 -7.264 -5.258 176.311 -7.4732 -0.0017 0.0009 0.0020 3.2654 8.5660 38.4115 52.4504 83.0872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1332 52.3038 83.0816 127.6701 147.2974 196.4682 205.3321 225.3640 239.7168 248.1543 268.2805 289.7784 293.7518 319.1394 382.8368 402.7108 418.8548 463.9000 503.4230 526.3198 548.1826 568.5680 601.0960 659.3460 689.0111 769.4302 789.9702 836.9489 873.4986 928.1328 959.0634 966.0191 975.9671 1004.2462 1029.2505 1041.3546 1077.7077 1113.6492 1118.3810 1161.1945 1196.9312 1217.0741 1234.4927 1236.8980 1238.3845 1277.0945 1290.1215 1331.1195 1349.3438 1380.2134 1397.9499 1419.7261 1447.7797 1483.7644 1499.2982 1505.3695 1516.5631 1732.1856 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