Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 322.23189999999977 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3961,4.7609,-3.6734;-.1941,5.7727,-3.3483;-.9696,3.7938,-4.8805;-7.2233,6.979,-6.7039;.8108,-.9627,1.0036;2.4965,-.2512,.0746;-1.7169,3.8163,-2.2757;-6.4213,7.8096,-4.7165;1.3456,-.113,.221;-2.874,5.6581,-4.0663;-.9011,2.8883,-1.7063;-3.9498,5.019,-4.7161;-3.0023,7.0061,-3.6791;-5.2855,7.0697,-4.5601;-5.1476,5.718,-4.9582;-4.2008,7.7006,-3.9152;.4816,2.7551,-1.9634;-1.5014,2.0078,-.786;.6393,.8558,-.394;1.2369,1.761,-1.3112;-.7482,1.0073,-.1485;-7.3506,7.7327,-5.7103;-8.543,8.5939,-5.6551;-6.5968,8.504,-4.0045;-3.8551,3.9803,-5.0325;-2.1693,7.5147,-3.1938;-5.973,5.2097,-5.4567;-4.29,8.7387,-3.595;.9699,3.4251,-2.6711;-2.5644,2.1021,-.5639;2.3043,1.6907,-1.5201;-1.2493,.3364,.5492;-8.8061,8.7839,-4.6145;-8.3319,9.5393,-6.1549;-9.374,8.0963,-6.1549; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 14 22 24 19 12 13 17 18 15 25 16 26 15 16 27 28 20 29 21 30 20 21 31 32 23 33 34 35 1.6044 1.6045 1.7172 1.773 1.2536 1.2729 1.1684 1.3605 1.3645 1.3627 1.01 1.3475 1.41 1.4084 1.4127 1.4081 1.4078 1.09 1.4052 1.09 1.4159 1.4108 1.09 1.09 1.4086 1.09 1.4053 1.09 1.4204 1.4171 1.09 1.09 1.4719 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 2 2 2 3 3 7 1 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 33 33 34 1 1 1 1 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 22 24 24 6 19 19 12 13 13 17 18 18 15 25 25 16 26 26 15 16 16 14 27 27 14 28 28 20 29 29 21 30 30 20 21 21 19 31 31 19 32 32 8 23 23 33 34 35 34 35 35 109.4788 108.7773 110.5035 109.2942 111.0939 107.6387 127.1465 128.3644 115.894 115.7416 114.33 122.6999 122.9678 120.5831 119.9588 119.4051 125.1033 116.3856 118.5099 120.2271 119.9629 119.81 120.3065 119.9601 119.7335 124.5046 116.7358 118.7245 120.5632 119.4315 120.0053 120.7638 119.4154 119.8208 120.4666 119.9106 119.6229 120.8747 119.663 119.4623 122.163 120.7334 117.1033 121.5459 118.7991 119.655 121.4903 118.8268 119.6829 122.8653 117.6276 119.4796 109.4715 109.4715 109.4714 109.4705 109.471 109.4714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 10 2 2 3 3 7 7 1 1 22 22 24 24 14 14 24 24 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 25 25 10 10 26 26 8 8 16 16 8 8 15 15 11 11 29 29 11 11 30 30 9 9 21 21 9 9 20 20 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 10 10 10 10 10 10 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 11 11 11 12 13 12 13 12 13 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 25 15 25 16 26 16 26 20 29 20 29 21 30 21 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 33 34 35 33 34 35 -66.7192 52.7651 173.5248 163.3732 -19.2888 41.649 -141.013 -77.9728 99.3651 16.1559 -164.2558 -32.6483 149.5405 147.3518 -30.4594 -4.6249 177.3314 175.3751 -2.6687 -177.1357 2.6451 2.28 -177.9391 176.4774 -3.5242 -0.8752 179.1232 -176.1681 3.8322 1.2013 -178.7984 179.629 -0.3703 0.0486 -179.9507 179.5982 -0.402 -0.7851 179.2148 0.324 -179.6749 -179.6744 0.3267 -0.9812 179.0193 179.0184 -0.9811 -177.8594 2.1395 -0.0885 179.9104 178.359 -1.6416 0.4158 -179.5847 0.7832 -179.2172 -179.2175 0.7821 0.7153 -179.2854 -179.2845 0.7147 178.9417 -1.0579 -0.8466 179.1537 -179.6876 0.3132 0.104 -179.8952 151.1149 -88.8857 31.1149 -30.7397 89.2598 -150.7397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 39 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00034 0.00242 0.00348 0.00763 0.00938 0.01439 0.01757 0.01864 0.01880 0.01920 0.01933 0.01944 0.01945 0.01973 0.01979 0.01988 0.01995 0.02005 0.02009 0.02024 0.02040 0.02126 0.02139 0.02323 0.03423 0.04215 0.07292 0.07824 0.12059 0.12638 0.12756 0.15463 0.15877 0.15931 0.15957 0.15984 0.16006 0.16009 0.16027 0.16041 0.16090 0.16169 0.16572 0.19684 0.21058 0.21841 0.22026 0.22407 0.22869 0.23243 0.23396 0.23771 0.24700 0.24752 0.24973 0.25241 0.25436 0.26749 0.27822 0.31131 0.31899 0.33851 0.34512 0.34798 0.34801 0.34814 0.34821 0.34826 0.34830 0.34846 0.34989 0.35073 0.35369 0.35540 0.38335 0.38627 0.40326 0.40524 0.41203 0.42739 0.43148 0.43532 0.43916 0.44050 0.44253 0.44668 0.45577 0.45966 0.46694 0.49387 0.50970 0.52287 0.54361 0.57706 0.59069 0.74120 0.81891 1.14896 -7.94284583e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A53 A54 A55 A56 A57 A58 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 2.81552 2.81549 3.07486 3.38810 2.32131 2.35611 2.35607 2.57062 2.65690 2.60063 1.91025 2.69477 2.63491 2.63980 2.70668 2.70536 2.63386 2.04928 2.62445 2.04893 2.65574 2.65908 2.04038 2.05297 2.60642 2.04694 2.59968 2.05071 2.65579 2.66129 2.04706 2.04658 2.86851 2.06437 2.06962 2.06191 2.00489 1.97335 1.86395 1.98186 1.86489 1.74800 2.10146 2.25598 2.00515 2.02200 2.12997 2.07573 2.07749 2.09530 2.09128 2.09657 2.22044 2.02756 2.03519 2.10396 2.08781 2.09137 2.08910 2.09639 2.09764 2.15612 2.04371 2.08336 2.08811 2.10937 2.08570 2.10522 2.08836 2.08959 2.11736 2.08870 2.07711 2.13074 2.05210 2.10035 2.09391 2.09463 2.09464 2.09989 2.10536 2.07794 2.08855 2.11209 2.08254 2.16014 2.12665 1.99612 1.98077 1.90162 1.89573 1.89082 1.90966 1.88292 -1.19313 1.13129 3.11284 2.57608 -0.55584 0.42237 -2.70955 -1.64725 1.50401 -0.01962 3.12265 -0.00274 3.13439 -3.13252 0.00461 0.01571 -3.10086 -3.13779 0.02883 -3.14091 -0.00027 0.00063 3.14126 3.14101 -0.01072 -0.01029 3.12117 -3.14048 0.01226 0.01080 -3.11965 3.13926 -0.00634 -0.00300 3.13458 -3.13945 0.00032 0.00274 -3.14067 0.00159 3.14016 -3.12985 0.00873 -0.00270 -3.13996 3.12773 -0.00952 -3.13971 0.00486 0.00644 -3.13218 3.13996 -0.00597 -0.00590 3.13136 0.00132 -3.14107 -3.13628 0.00451 -0.00078 3.13992 -3.14050 0.00020 3.14141 0.00061 0.00078 -3.14003 3.14150 0.00079 -0.00105 3.14142 2.75679 -1.41816 0.62873 -0.40929 1.69895 -2.53735 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 2.81552 2.81549 3.07486 3.38810 2.32131 2.35611 2.35606 2.57062 2.65690 2.60063 1.91025 2.69477 2.63491 2.63980 2.70668 2.70536 2.63386 2.04928 2.62445 2.04893 2.65574 2.65908 2.04038 2.05297 2.60642 2.04694 2.59968 2.05071 2.65579 2.66129 2.04706 2.04658 2.86851 2.06437 2.06962 2.06191 2.00489 1.97335 1.86395 1.98186 1.86489 1.74800 2.10146 2.25598 2.00515 2.02200 2.12997 2.07573 2.07749 2.09530 2.09128 2.09657 2.22044 2.02756 2.03519 2.10396 2.08781 2.09137 2.08910 2.09639 2.09764 2.15612 2.04371 2.08336 2.08811 2.10937 2.08570 2.10522 2.08837 2.08959 2.11736 2.08870 2.07711 2.13074 2.05210 2.10035 2.09391 2.09463 2.09464 2.09989 2.10536 2.07794 2.08855 2.11209 2.08254 2.16014 2.12665 1.99612 1.98077 1.90162 1.89573 1.89082 1.90966 1.88292 -1.19312 1.13129 3.11284 2.57608 -0.55584 0.42237 -2.70955 -1.64725 1.50402 -0.01962 3.12264 -0.00274 3.13440 -3.13252 0.00461 0.01571 -3.10086 -3.13779 0.02883 -3.14092 -0.00028 0.00061 3.14125 3.14101 -0.01072 -0.01028 3.12117 -3.14048 0.01226 0.01080 -3.11965 3.13926 -0.00634 -0.00300 3.13458 -3.13945 0.00032 0.00274 -3.14067 0.00159 3.14016 -3.12985 0.00873 -0.00271 -3.13996 3.12773 -0.00952 -3.13971 0.00486 0.00644 -3.13218 3.13996 -0.00597 -0.00590 3.13136 0.00132 -3.14107 -3.13628 0.00451 -0.00078 3.13992 -3.14050 0.00019 3.14141 0.00061 0.00078 -3.14003 3.14150 0.00079 -0.00105 3.14142 2.75679 -1.41816 0.62873 -0.40929 1.69895 -2.53735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000019 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.559478e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 14 22 24 19 12 13 17 18 15 25 16 26 15 16 27 28 20 29 21 30 20 21 31 32 23 33 34 35 1.4899 1.4899 1.6271 1.7929 1.2284 1.2468 1.2468 1.3603 1.406 1.3762 1.0109 1.426 1.3943 1.3969 1.4323 1.4316 1.3938 1.0844 1.3888 1.0842 1.4054 1.4071 1.0797 1.0864 1.3793 1.0832 1.3757 1.0852 1.4054 1.4083 1.0833 1.083 1.5179 1.0924 1.0952 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 2 2 2 3 3 7 1 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 33 33 34 1 1 1 1 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 22 24 24 6 19 19 12 13 13 17 18 18 15 25 25 16 26 26 15 16 16 14 27 27 14 28 28 20 29 29 21 30 30 20 21 21 19 31 31 19 32 32 8 23 23 33 34 35 34 35 35 114.8717 113.0648 106.7963 113.5523 106.8502 100.1528 120.405 129.258 114.8867 115.8522 122.0382 118.9306 119.0312 120.0516 119.8214 120.1246 127.2216 116.1707 116.6076 120.5479 119.6229 119.8266 119.6964 120.1144 120.186 123.5363 117.0957 119.3675 119.6398 120.8579 119.5021 120.6201 119.6545 119.725 121.3159 119.6739 119.0097 122.0822 117.5765 120.3412 119.9725 120.0136 120.0139 120.3149 120.6281 119.0571 119.6653 121.0137 119.321 123.7668 121.8479 114.3694 113.4896 108.9546 108.6176 108.3359 109.4153 107.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 7 7 1 1 22 22 24 24 14 14 24 24 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 25 25 10 10 26 26 8 8 16 16 8 8 15 15 11 11 29 29 11 11 30 30 9 9 21 21 9 9 20 20 4 4 4 8 8 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 7 7 7 10 10 10 10 10 10 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 11 11 11 12 13 12 13 12 13 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 25 15 25 16 26 16 26 20 29 20 29 21 30 21 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 33 34 35 33 34 -68.361 64.8181 178.3527 147.5985 -31.8473 24.1999 -155.2459 -94.3805 86.1737 -1.1239 178.9144 -0.1571 179.5875 -179.4805 0.2642 0.9001 -177.6663 -179.782 1.6516 -179.9606 -0.0154 0.0358 179.9811 179.9666 -0.6141 -0.5893 178.83 -179.9361 0.7025 0.6185 -178.7429 179.8665 -0.3635 -0.172 179.598 -179.877 0.0186 0.1572 -179.9473 0.0911 179.9181 -179.327 0.5 -0.155 -179.9066 179.2059 -0.5457 -179.8922 0.2785 0.3687 -179.4607 179.9063 -0.3422 -0.338 179.4135 0.0759 -179.97 -179.6957 0.2585 -0.0448 179.9039 -179.9376 0.0112 179.9897 0.0349 0.0445 -179.9104 179.9948 0.0451 -0.06 179.9903 157.9525 -81.2546 36.0235 -23.4504 97.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3961,4.7609,-3.6734;-.1941,5.7727,-3.3483;-.9696,3.7938,-4.8805;-7.2233,6.979,-6.7039;.8108,-.9627,1.0036;2.4965,-.2512,.0746;-1.7169,3.8163,-2.2757;-6.4213,7.8096,-4.7165;1.3456,-.113,.221;-2.874,5.6581,-4.0663;-.9011,2.8883,-1.7063;-3.9498,5.019,-4.7161;-3.0023,7.0061,-3.6791;-5.2855,7.0697,-4.5601;-5.1476,5.718,-4.9582;-4.2008,7.7006,-3.9152;.4816,2.7551,-1.9634;-1.5014,2.0078,-.786;.6393,.8558,-.394;1.2369,1.761,-1.3112;-.7482,1.0073,-.1485;-7.3506,7.7327,-5.7103;-8.543,8.5939,-5.6551;-6.5968,8.504,-4.0045;-3.8551,3.9803,-5.0325;-2.1693,7.5147,-3.1938;-5.973,5.2097,-5.4567;-4.29,8.7387,-3.595;.9699,3.4251,-2.6711;-2.5644,2.1021,-.5639;2.3043,1.6907,-1.5201;-1.2493,.3364,.5492;-8.8061,8.7839,-4.6145;-8.3319,9.5393,-6.1549;-9.374,8.0963,-6.1549; 0.000000 1.604439 0.000000 1.604470 2.620185 0.000000 6.932526 7.881924 7.251162 0.000000 7.713902 8.081694 7.772781 13.675616 0.000000 7.370320 7.432585 7.275224 13.881599 2.051998 0.000000 1.717207 2.701248 2.709957 7.741581 6.323095 6.310415 0.000000 5.969460 6.693133 6.773046 2.298438 12.726905 12.940530 6.635865 0.000000 6.814657 7.053584 6.830034 13.102617 1.272877 1.168362 5.572481 12.143786 0.000000 1.772953 2.776743 2.786620 5.255320 9.116781 8.994941 2.817308 4.199389 8.336206 0.000000 2.760669 3.393471 3.301523 9.037718 5.010386 4.956986 1.360501 7.984521 4.215497 4.139277 0.000000 2.770404 4.067449 3.226453 4.302186 9.547687 9.606286 3.519619 3.727625 8.874384 1.409974 4.784696 0.000000 2.760554 3.084896 3.986766 5.192970 9.998379 9.848612 3.714335 3.662099 9.208535 1.408354 5.026226 2.433395 0.000000 4.609124 5.391910 5.427840 2.891244 11.516868 11.646273 5.342090 1.364485 10.882224 2.837592 6.697114 2.452288 2.448071 0.000000 4.079279 5.208842 4.600499 2.991005 10.755313 10.926711 4.752053 2.460743 10.148283 2.443062 6.051036 1.407812 2.810264 1.415864 0.000000 4.070224 4.482389 5.161023 4.175291 11.151812 11.135713 4.893431 2.363120 10.436696 2.440349 6.239056 2.809873 1.405183 1.410829 2.432106 0.000000 3.236228 3.388268 3.419676 9.983936 4.767947 4.153477 2.461099 8.987573 3.707394 4.910119 1.412665 5.686802 5.757757 7.656226 7.031036 7.084664 0.000000 3.990978 4.738001 4.498609 9.616355 4.168061 4.671958 2.352932 8.562357 3.690230 5.095957 1.408064 5.523343 5.966983 7.361092 6.668386 7.034659 2.424277 0.000000 5.490693 5.796441 5.599044 11.795299 2.299845 2.212315 4.225767 10.811585 1.347519 6.992213 2.868103 7.554641 7.866317 9.543172 8.829565 9.092694 2.468910 2.462390 0.000000 4.638178 4.721426 4.662752 11.308593 3.599649 2.748783 3.725512 10.335806 2.423073 6.299008 2.449035 7.007854 7.147647 9.015516 8.349892 8.463386 1.408628 2.799069 1.420439 0.000000 5.189838 5.766673 5.495916 10.980056 2.763781 3.487330 3.654293 9.966003 2.403261 6.441885 2.447091 6.870716 7.316490 8.763674 8.042304 8.420746 2.803750 1.405276 1.417086 2.420724 0.000000 6.959595 7.786864 7.544579 1.253636 13.685530 13.934591 7.672865 1.362739 13.128608 5.200636 9.005338 4.462936 4.853959 2.455002 3.078598 3.625494 10.007915 9.551734 11.806474 11.347168 10.943314 0.000000 8.348443 9.109540 8.999854 2.334412 14.938510 15.262223 8.991165 2.449034 14.426509 6.578815 10.322083 5.895653 6.092993 3.759438 4.503886 4.762295 11.364983 10.801299 13.109972 12.696618 12.191711 1.471910 0.000000 6.416246 6.991816 7.390533 3.163080 13.021984 13.265824 6.984081 1.010009 12.457595 4.686472 8.322247 4.433785 3.907726 2.021293 3.282055 2.528708 9.344537 8.861302 11.130708 10.681287 10.260425 2.018102 2.553426 0.000000 2.916042 4.410495 2.895543 4.809424 9.090552 9.183207 3.492684 4.620428 8.450027 2.170545 4.580658 1.089997 3.422636 3.437116 2.166960 3.899856 5.452297 5.240558 7.174823 6.685981 6.507311 5.172852 6.606752 5.388718 0.000000 2.900215 2.638136 4.257893 6.176601 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12.622383 12.058019 2.195319 1.092415 2.210937 7.102945 6.756643 4.903853 4.397795 11.237251 10.043331 13.467325 12.519202 0.000000 8.799023 9.310712 9.198098 2.862312 15.518508 15.739960 9.416115 2.989539 14.991238 7.026963 10.771481 6.359912 6.549202 4.296084 5.005422 5.244950 11.743807 11.412322 13.575391 13.083749 12.785170 2.140938 1.095195 3.001584 7.053088 7.348477 4.720648 5.163582 11.513899 10.868652 13.848261 13.344460 1.773577 0.000000 9.069303 9.786448 9.481386 2.595238 15.235308 15.671287 9.413149 3.270944 14.827810 7.298058 10.728915 6.512839 6.928192 4.567365 5.125398 5.645900 11.830750 11.178962 13.443810 13.112395 12.525648 2.133595 1.091117 3.436910 7.130010 7.788679 4.692823 5.655734 11.745053 10.514984 13.957018 12.969083 1.782231 1.767454 0.000000 0.8095743 0.0747072 0.0722904 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.124973841 -0.048946898 0.004452624 -0.066328768 -0.032936354 -0.018131566 -0.035154798 0.049514774 0.048927704 0.006674346 0.009823092 0.025104377 -0.035708436 0.012825667 -0.001195790 0.135842849 0.011476369 -0.038821458 -0.032902872 0.027830851 -0.027460572 -0.029788925 0.016346638 0.003752158 -0.064545755 -0.060983948 0.061042125 -0.017594639 0.005779609 0.002344792 -0.002180330 0.025129156 -0.027599857 -0.003116863 0.005786119 0.000958978 -0.003404776 0.001501319 0.002179121 0.036152342 -0.018740492 0.006029058 0.005808385 -0.003377016 -0.001861039 0.011762685 -0.010192237 0.001059749 0.028460453 -0.024087056 0.011523393 0.009390870 -0.028421482 0.024958907 -0.043993052 0.050652710 -0.030368528 -0.003222034 0.013574415 -0.010967689 -0.017316552 0.012022645 -0.004220647 0.006697192 -0.038741571 -0.050593721 -0.010183832 0.011889846 0.017363757 0.001074647 0.002936011 0.000614477 -0.001050524 0.003601460 0.001460679 -0.002622397 -0.003134421 -0.001346138 0.004308585 0.003670196 0.001923977 0.000753553 -0.002810104 -0.001748644 -0.002142847 -0.002670491 0.004071864 0.003965105 0.000173871 -0.002253610 -0.003672515 -0.001408233 0.001566617 0.004077881 0.001647276 -0.002717135 -0.005313760 0.006176866 0.001323356 -0.001390500 0.003690871 -0.000636854 0.001691442 0.000400541 -0.000734463 0.135842849 0.028550369 5 -1479.31656292 PT45710.900S Fri Oct 1 03:29:39 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 1.125451 -0.669457 -0.659810 -0.557998 -0.532030 -0.457972 -0.723207 -0.596683 0.331675 -0.160926 0.292143 -0.103335 -0.092672 0.313825 -0.082726 -0.125669 -0.127830 -0.123322 0.293450 -0.133285 -0.119635 0.562175 -0.391165 0.305371 0.138335 0.137756 0.130666 0.130499 0.113251 0.096992 0.118309 0.117672 0.131245 0.164779 0.154126 -1.00000 -19.11828 -14.55086 -14.38274 -14.30600 -10.30381 -10.24873 -10.23698 -10.22293 -10.21237 -10.20527 -10.20349 -10.20136 -10.20068 -10.19942 -10.19441 -10.19208 -10.18540 -10.18464 -8.11203 -6.07664 -6.07650 -6.07531 -1.19631 -1.07871 -1.04511 -1.02037 -0.96553 -0.94867 -0.90182 -0.86244 -0.85473 -0.78430 -0.76988 -0.75815 -0.75160 -0.73277 -0.69121 -0.64681 -0.63107 -0.61531 -0.59791 -0.57576 -0.56296 -0.54342 -0.53917 -0.51514 -0.51062 -0.49477 -0.48946 -0.48407 -0.45824 -0.45609 -0.45370 -0.44847 -0.44061 -0.43249 -0.42867 -0.42482 -0.41876 -0.40915 -0.40574 -0.40063 -0.39141 -0.38116 -0.36523 -0.35601 -0.34907 -0.33567 -0.32148 -0.31755 -0.29721 -0.29369 -0.29284 -0.29049 -0.27269 -0.27238 -0.26291 -0.26196 -0.25881 -0.25854 -0.22780 -0.19444 -0.07169 -0.02974 -0.01202 -0.00162 0.03050 0.03230 0.07793 0.09300 0.09811 0.11571 0.12978 0.13233 0.13443 0.14546 0.15167 0.15446 0.16792 0.17440 0.17789 0.18382 0.18938 0.19499 0.20570 0.21083 0.21912 0.22391 0.23755 0.25904 0.27357 0.28105 0.28229 0.29312 0.31071 0.31469 0.32817 0.33124 0.34837 0.37151 0.38350 0.39758 0.40555 0.42011 0.42571 0.47434 0.48550 0.50133 0.50714 0.51501 0.51692 0.52165 0.52824 0.53539 0.53831 0.54885 0.55553 0.56669 0.56775 0.57919 0.57959 0.58489 0.58513 0.58928 0.59681 0.60162 0.60667 0.61345 0.61807 0.62528 0.62914 0.64170 0.65633 0.66381 0.67356 0.68597 0.70375 0.71464 0.72324 0.72848 0.75266 0.76450 0.77411 0.77806 0.78513 0.78698 0.79333 0.79713 0.80151 0.81333 0.81653 0.82385 0.83101 0.83295 0.83313 0.84904 0.86062 0.86750 0.87217 0.87963 0.88455 0.88900 0.89552 0.90905 0.93137 0.93475 0.94137 0.94525 0.94979 0.96120 0.96324 0.97262 0.98086 0.99233 0.99309 0.99712 1.00640 1.01370 1.01848 1.04857 1.05656 1.06630 1.08257 1.08878 1.10045 1.13887 1.14718 1.15109 1.16284 1.17759 1.18525 1.20044 1.21691 1.22714 1.22873 1.24808 1.26642 1.27833 1.27978 1.28269 1.29984 1.30189 1.30473 1.32491 1.35224 1.36076 1.37074 1.37486 1.38088 1.38725 1.39262 1.39502 1.40202 1.40267 1.43698 1.43767 1.45361 1.46108 1.47869 1.48633 1.52653 1.54146 1.55653 1.56928 1.60140 1.63225 1.68225 1.71090 1.72695 1.72897 1.73353 1.76265 1.77200 1.77708 1.77956 1.78893 1.79947 1.80039 1.80887 1.81284 1.81372 1.82278 1.82794 1.83457 1.83864 1.85960 1.86563 1.87181 1.87591 1.88500 1.88682 1.92287 1.92705 1.93043 1.93355 1.93679 1.94784 1.95008 1.95419 1.96360 1.97210 1.99694 2.01054 2.01998 2.03244 2.04633 2.05476 2.05780 2.06464 2.07000 2.07564 2.08802 2.10127 2.10737 2.10985 2.13089 2.13450 2.15535 2.18755 2.19678 2.21241 2.22862 2.25616 2.26358 2.27671 2.28069 2.29887 2.30027 2.30841 2.33512 2.35227 2.36115 2.37831 2.39148 2.40472 2.40845 2.40983 2.42662 2.44368 2.45084 2.46099 2.47651 2.48492 2.51471 2.52270 2.53360 2.54580 2.55581 2.56401 2.57114 2.57583 2.58335 2.59965 2.60147 2.60603 2.61454 2.64127 2.65654 2.67047 2.67364 2.69528 2.70827 2.73274 2.73407 2.74327 2.75537 2.77332 2.77861 2.80027 2.81285 2.84372 2.85000 2.85378 2.86689 2.89546 2.89804 2.90672 2.94132 2.95927 3.03613 3.04650 3.06604 3.07733 3.10318 3.13432 3.19153 3.20578 3.20733 3.25355 3.26133 3.28798 3.35222 3.35523 3.40416 3.41618 3.45023 3.51561 3.53079 3.58396 3.72715 3.79913 3.80773 3.86796 3.95326 3.96529 3.98650 4.07824 4.09416 4.11735 4.13189 4.15016 4.16134 4.17652 4.19457 4.23838 4.28582 4.32040 4.42660 4.43668 4.44765 4.46221 4.58878 4.81914 4.82795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 1.128278 -0.619603 -0.620961 -0.535035 -0.475559 -0.476558 -0.687589 -0.611307 0.345611 -0.167734 0.257303 -0.113392 -0.098268 0.309272 -0.100921 -0.137525 -0.132481 -0.129348 0.241678 -0.121860 -0.104700 0.570576 -0.402056 0.296671 0.123595 0.124997 0.128403 0.119322 0.112314 0.093094 0.121304 0.119076 0.133842 0.161127 0.148434 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9631 -7.4448 11.8418 14.2979 -134.6538 -132.7173 -209.6633 -32.5616 -17.9375 43.8327 24.3576 26.2942 -50.6518 -32.5616 -17.9375 43.8327 855.9870 -1301.3960 1645.6901 -195.7999 -281.4025 465.2876 496.6665 -849.8640 425.0633 68.7818 -11473.8329 -15126.5381 -13815.6132 4874.6454 -5410.7970 1410.0188 5686.4053 -6594.8003 9181.0566 -1712.4248 -4923.1114 -5963.1783 1715.1604 76.8493 2718.0315 0 -1479.3165629 2.316E-9 2.316E-6 18.1093108,19.5490641,-37.6583748,-24.2087249,-13.336123,32.5885441 C01 [X(C14H12N3O5S1)] -5.6412776 5.1591416 -1.0024632 0.000001458 0.000002615 0.000000935 -0.000000704 0.000002041 0.000005062 0.000002642 0.000004577 0.000001017 0.000002654 0.000002782 -0.000001894 -0.000001343 -0.000005124 -0.000005051 -0.000000577 -0.000001666 -0.000002211 -0.000000731 -0.000001411 0.000000859 -0.000000261 0.000000667 0.000001431 -0.000000430 -0.000002844 -0.000003153 -0.000000026 0.000001980 0.000001767 -0.000000337 -0.000000357 -0.000001847 0.000002100 0.000002597 -0.000000120 -0.000001145 0.000000082 0.000003500 0.000000327 0.000000752 0.000001581 0.000001675 0.000002391 -0.000000440 -0.000001616 -0.000000084 0.000003377 0.000000392 0.000000632 0.000000359 -0.000000944 -0.000003745 -0.000002361 -0.000000217 -0.000002501 -0.000002526 0.000000080 0.000000126 -0.000000507 -0.000001642 -0.000004008 -0.000003799 0.000000984 0.000000836 -0.000000634 -0.000000058 0.000000915 0.000000393 -0.000001534 -0.000000654 0.000002814 0.000003233 0.000003885 -0.000001536 -0.000002504 -0.000000685 0.000005121 0.000002886 0.000003288 -0.000001840 -0.000002801 -0.000001348 0.000004784 0.000001103 0.000002522 0.000001778 -0.000001631 -0.000004560 -0.000003775 0.000000762 0.000001285 0.000000335 -0.000001877 -0.000005847 -0.000005125 -0.000001349 -0.000001294 0.000001412 0.000000692 0.000002047 0.000001909 0.000000739 0.000000105 -0.000001612 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3424,4.6958,-3.6496;-.3158,5.7057,-3.2676;-1.0192,3.9046,-4.87;-7.4641,6.5796,-6.3999;.8485,-.598,1.231;2.5282,-.1922,-.1002;-1.8374,3.7842,-2.396;-6.3694,7.7653,-4.7635;1.3554,.0131,.2697;-2.8516,5.598,-3.9997;-.9896,2.8924,-1.8161;-3.7373,5.1281,-4.9687;-3.1317,6.7786,-3.3075;-5.2072,7.0037,-4.5489;-4.9139,5.8209,-5.2487;-4.3022,7.4748,-3.5798;.3628,2.6105,-2.1944;-1.5115,2.1555,-.7052;.5685,.9764,-.4275;1.1177,1.6774,-1.5148;-.7588,1.2245,-.0275;-7.4049,7.5451,-5.6428;-8.4745,8.6221,-5.6331;-6.4443,8.5969,-4.1936;-3.5026,4.2209,-5.5146;-2.433,7.1548,-2.5686;-5.6026,5.4622,-5.9989;-4.5185,8.3936,-3.0422;.8056,3.1349,-3.0324;-2.5351,2.356,-.4057;2.1397,1.4733,-1.8102;-1.1707,.6778,.8118;-8.5136,9.1887,-4.6999;-8.2822,9.3219,-6.4533;-9.443,8.1528,-5.8133; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3424,4.6958,-3.6496;-.3158,5.7057,-3.2676;-1.0192,3.9046,-4.87;-7.4641,6.5796,-6.3999;.8485,-.598,1.231;2.5282,-.1922,-.1002;-1.8374,3.7842,-2.396;-6.3694,7.7653,-4.7635;1.3554,.0131,.2697;-2.8516,5.598,-3.9997;-.9896,2.8924,-1.8161;-3.7373,5.1281,-4.9687;-3.1317,6.7786,-3.3075;-5.2072,7.0037,-4.5489;-4.9139,5.8209,-5.2487;-4.3022,7.4748,-3.5798;.3628,2.6105,-2.1944;-1.5115,2.1555,-.7052;.5685,.9764,-.4275;1.1177,1.6774,-1.5148;-.7588,1.2245,-.0275;-7.4049,7.5451,-5.6428;-8.4745,8.6221,-5.6331;-6.4443,8.5969,-4.1936;-3.5026,4.2209,-5.5146;-2.433,7.1548,-2.5686;-5.6026,5.4622,-5.9989;-4.5185,8.3936,-3.0422;.8056,3.1349,-3.0324;-2.5351,2.356,-.4057;2.1397,1.4733,-1.8102;-1.1707,.6778,.8118;-8.5136,9.1887,-4.6999;-8.2822,9.3219,-6.4533;-9.443,8.1528,-5.8133; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 14 22 24 19 12 13 17 18 15 25 16 26 15 16 27 28 20 29 21 30 20 21 31 32 23 33 34 35 1.4899 1.4899 1.6271 1.7929 1.2284 1.2468 1.2468 1.3603 1.406 1.3762 1.0109 1.426 1.3943 1.3969 1.4323 1.4316 1.3938 1.0844 1.3888 1.0842 1.4054 1.4071 1.0797 1.0864 1.3793 1.0832 1.3757 1.0852 1.4054 1.4083 1.0833 1.083 1.5179 1.0924 1.0952 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 2 2 2 3 3 7 1 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 33 33 34 1 1 1 1 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 22 24 24 6 19 19 12 13 13 17 18 18 15 25 25 16 26 26 15 16 16 14 27 27 14 28 28 20 29 29 21 30 30 20 21 21 19 31 31 19 32 32 8 23 23 33 34 35 34 35 35 114.8717 113.0648 106.7963 113.5523 106.8502 100.1528 120.405 129.258 114.8867 115.8522 122.0382 118.9306 119.0312 120.0516 119.8214 120.1246 127.2216 116.1707 116.6076 120.5479 119.6229 119.8266 119.6964 120.1144 120.186 123.5363 117.0957 119.3675 119.6398 120.8579 119.5021 120.6201 119.6545 119.725 121.3159 119.6739 119.0097 122.0822 117.5765 120.3412 119.9725 120.0136 120.0139 120.3149 120.6281 119.0571 119.6653 121.0137 119.321 123.7668 121.8479 114.3694 113.4896 108.9546 108.6176 108.3359 109.4153 107.8832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 10 2 2 3 3 7 7 1 1 22 22 24 24 14 14 24 24 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 25 25 10 10 26 26 8 8 16 16 8 8 15 15 11 11 29 29 11 11 30 30 9 9 21 21 9 9 20 20 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 10 10 10 10 10 10 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 11 11 11 12 13 12 13 12 13 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 25 15 25 16 26 16 26 20 29 20 29 21 30 21 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 33 34 35 33 34 35 -68.361 64.8181 178.3527 147.5985 -31.8473 24.1999 -155.2459 -94.3805 86.1737 -1.1239 178.9144 -0.1571 179.5875 -179.4805 0.2642 0.9001 -177.6663 -179.782 1.6516 -179.9606 -0.0154 0.0358 179.9811 179.9666 -0.6141 -0.5893 178.83 -179.9361 0.7025 0.6185 -178.7429 179.8665 -0.3635 -0.172 179.598 -179.877 0.0186 0.1572 -179.9473 0.0911 179.9181 -179.327 0.5 -0.155 -179.9066 179.2059 -0.5457 -179.8922 0.2785 0.3687 -179.4607 179.9063 -0.3422 -0.338 179.4135 0.0759 -179.97 -179.6957 0.2585 -0.0448 179.9039 -179.9376 0.0112 179.9897 0.0349 0.0445 -179.9104 179.9948 0.0451 -0.06 179.9903 157.9525 -81.2546 36.0235 -23.4504 97.3425 -145.3794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00048 0.00245 0.00336 0.00649 0.00740 0.00980 0.01254 0.01328 0.01356 0.01509 0.01751 0.01842 0.01846 0.01955 0.02005 0.02052 0.02100 0.02287 0.02412 0.02677 0.02694 0.02789 0.02792 0.02897 0.03597 0.03891 0.05411 0.05763 0.10699 0.10970 0.11000 0.11323 0.11438 0.11483 0.11818 0.12281 0.12397 0.12577 0.12782 0.13265 0.13794 0.13860 0.14598 0.15949 0.16869 0.17094 0.17825 0.18258 0.18550 0.18641 0.19311 0.19635 0.20533 0.21058 0.22409 0.22425 0.22929 0.23469 0.25418 0.25922 0.28059 0.28634 0.30628 0.31564 0.33066 0.34009 0.34598 0.35106 0.35235 0.35736 0.36000 0.36227 0.36405 0.36579 0.36726 0.36838 0.36887 0.37537 0.38600 0.39700 0.41692 0.41874 0.42277 0.43044 0.45130 0.46398 0.46868 0.47036 0.47239 0.50706 0.51458 0.52421 0.52870 0.54828 0.55746 0.56222 0.70158 0.80259 Angle between quadratic step and forces= 71.03 degrees. 1 2 0.00001219 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A53 A54 A55 A56 A57 A58 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 2.81552 2.81549 3.07486 3.38810 2.32131 2.35611 2.35607 2.57062 2.65690 2.60063 1.91025 2.69477 2.63491 2.63980 2.70668 2.70536 2.63386 2.04928 2.62445 2.04893 2.65574 2.65908 2.04038 2.05297 2.60642 2.04694 2.59968 2.05071 2.65579 2.66129 2.04706 2.04658 2.86851 2.06437 2.06962 2.06191 2.00489 1.97335 1.86395 1.98186 1.86489 1.74800 2.10146 2.25598 2.00515 2.02200 2.12997 2.07573 2.07749 2.09530 2.09128 2.09657 2.22044 2.02756 2.03519 2.10396 2.08781 2.09137 2.08910 2.09639 2.09764 2.15612 2.04371 2.08336 2.08811 2.10937 2.08570 2.10522 2.08836 2.08959 2.11736 2.08870 2.07711 2.13074 2.05210 2.10035 2.09391 2.09463 2.09464 2.09989 2.10536 2.07794 2.08855 2.11209 2.08254 2.16014 2.12665 1.99612 1.98077 1.90162 1.89573 1.89082 1.90966 1.88292 -1.19313 1.13129 3.11284 2.57608 -0.55584 0.42237 -2.70955 -1.64725 1.50401 -0.01962 3.12265 -0.00274 3.13439 -3.13252 0.00461 0.01571 -3.10086 -3.13779 0.02883 -3.14091 -0.00027 0.00063 3.14126 3.14101 -0.01072 -0.01029 3.12117 -3.14048 0.01226 0.01080 -3.11965 3.13926 -0.00634 -0.00300 3.13458 -3.13945 0.00032 0.00274 -3.14067 0.00159 3.14016 -3.12985 0.00873 -0.00270 -3.13996 3.12773 -0.00952 -3.13971 0.00486 0.00644 -3.13218 3.13996 -0.00597 -0.00590 3.13136 0.00132 -3.14107 -3.13628 0.00451 -0.00078 3.13992 -3.14050 0.00020 3.14141 0.00061 0.00078 -3.14003 3.14150 0.00079 -0.00105 3.14142 2.75679 -1.41816 0.62873 -0.40929 1.69895 -2.53735 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 2.81552 2.81549 3.07487 3.38810 2.32130 2.35611 2.35606 2.57062 2.65690 2.60063 1.91025 2.69477 2.63491 2.63980 2.70668 2.70537 2.63386 2.04928 2.62445 2.04893 2.65574 2.65908 2.04038 2.05297 2.60642 2.04694 2.59968 2.05071 2.65579 2.66129 2.04706 2.04658 2.86851 2.06437 2.06962 2.06191 2.00489 1.97335 1.86395 1.98186 1.86489 1.74799 2.10146 2.25598 2.00515 2.02200 2.12997 2.07573 2.07749 2.09530 2.09128 2.09657 2.22044 2.02756 2.03519 2.10396 2.08781 2.09137 2.08910 2.09639 2.09764 2.15611 2.04371 2.08336 2.08811 2.10937 2.08570 2.10522 2.08837 2.08959 2.11736 2.08871 2.07711 2.13074 2.05210 2.10035 2.09391 2.09463 2.09464 2.09989 2.10536 2.07794 2.08855 2.11209 2.08254 2.16014 2.12665 1.99612 1.98077 1.90162 1.89573 1.89082 1.90966 1.88292 -1.19313 1.13129 3.11284 2.57607 -0.55585 0.42236 -2.70956 -1.64726 1.50401 -0.01962 3.12264 -0.00273 3.13440 -3.13252 0.00461 0.01571 -3.10087 -3.13779 0.02883 -3.14093 -0.00029 0.00060 3.14124 3.14101 -0.01072 -0.01028 3.12117 -3.14048 0.01226 0.01079 -3.11965 3.13926 -0.00634 -0.00300 3.13458 -3.13945 0.00032 0.00274 -3.14067 0.00159 3.14016 -3.12985 0.00873 -0.00271 -3.13996 3.12774 -0.00952 -3.13971 0.00486 0.00644 -3.13218 3.13996 -0.00597 -0.00590 3.13136 0.00132 -3.14107 -3.13628 0.00451 -0.00078 3.13991 -3.14050 0.00019 3.14141 0.00061 0.00078 -3.14003 3.14150 0.00079 -0.00105 3.14143 2.75678 -1.41817 0.62872 -0.40929 1.69894 -2.53736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.606378e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 14 22 24 19 12 13 17 18 15 25 16 26 15 16 27 28 20 29 21 30 20 21 31 32 23 33 34 35 1.4899 1.4899 1.6271 1.7929 1.2284 1.2468 1.2468 1.3603 1.406 1.3762 1.0109 1.426 1.3943 1.3969 1.4323 1.4316 1.3938 1.0844 1.3888 1.0842 1.4054 1.4071 1.0797 1.0864 1.3793 1.0832 1.3757 1.0852 1.4054 1.4083 1.0833 1.083 1.5179 1.0924 1.0952 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 2 2 2 3 3 7 1 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 33 33 34 1 1 1 1 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 22 24 24 6 19 19 12 13 13 17 18 18 15 25 25 16 26 26 15 16 16 14 27 27 14 28 28 20 29 29 21 30 30 20 21 21 19 31 31 19 32 32 8 23 23 33 34 35 34 35 35 114.8717 113.0648 106.7963 113.5523 106.8502 100.1528 120.405 129.258 114.8867 115.8522 122.0382 118.9306 119.0312 120.0516 119.8214 120.1246 127.2216 116.1707 116.6076 120.5479 119.6229 119.8266 119.6964 120.1144 120.186 123.5363 117.0957 119.3675 119.6398 120.8579 119.5021 120.6201 119.6545 119.725 121.3159 119.6739 119.0097 122.0822 117.5765 120.3412 119.9725 120.0136 120.0139 120.3149 120.6281 119.0571 119.6653 121.0137 119.321 123.7668 121.8479 114.3694 113.4896 108.9546 108.6176 108.3359 109.4153 107.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 7 7 1 1 22 22 24 24 14 14 24 24 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 25 25 10 10 26 26 8 8 16 16 8 8 15 15 11 11 29 29 11 11 30 30 9 9 21 21 9 9 20 20 4 4 4 8 8 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 7 7 7 10 10 10 10 10 10 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 11 11 11 12 13 12 13 12 13 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 25 15 25 16 26 16 26 20 29 20 29 21 30 21 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 33 34 35 33 34 -68.361 64.8181 178.3527 147.5985 -31.8473 24.1999 -155.2459 -94.3805 86.1737 -1.1239 178.9144 -0.1571 179.5875 -179.4805 0.2642 0.9001 -177.6663 -179.782 1.6516 -179.9606 -0.0154 0.0358 179.9811 179.9666 -0.6141 -0.5893 178.83 -179.9361 0.7025 0.6185 -178.7429 179.8665 -0.3635 -0.172 179.598 -179.877 0.0186 0.1572 -179.9473 0.0911 179.9181 -179.327 0.5 -0.155 -179.9066 179.2059 -0.5457 -179.8922 0.2785 0.3687 -179.4607 179.9063 -0.3422 -0.338 179.4135 0.0759 -179.97 -179.6957 0.2585 -0.0448 179.9039 -179.9376 0.0112 179.9897 0.0349 0.0445 -179.9104 179.9948 0.0451 -0.06 179.9903 157.9525 -81.2546 36.0235 -23.4504 97.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 35 35 35 1.00e+00 60 F 0.000000 1.489908 0.000000 1.489892 2.511344 0.000000 6.970463 7.853190 7.143647 0.000000 7.526284 7.831324 7.809251 13.373367 0.000000 7.174443 7.273665 7.219381 13.615755 2.181335 0.000000 1.627145 2.601340 2.608599 7.450114 6.290739 6.335743 0.000000 5.994480 6.567042 6.598569 2.298267 12.568914 12.815481 6.480205 0.000000 6.675847 6.907318 6.870189 12.860219 1.246802 1.246776 5.614412 12.045870 0.000000 1.792906 2.641622 2.642520 5.291352 8.913084 8.813431 2.624997 4.201800 8.192635 0.000000 2.595867 3.236587 3.217431 8.747855 4.984618 4.983391 1.360314 7.834214 4.259112 3.944122 0.000000 2.768121 3.864492 2.982379 4.247791 9.604912 9.553263 3.469068 3.731645 8.918517 1.394335 4.742063 0.000000 2.767115 3.013625 3.894105 5.326512 9.531802 9.534901 3.387102 3.684600 8.871485 1.396923 4.681433 2.418817 0.000000 4.590457 5.220406 5.219883 2.949481 11.307771 11.463409 5.133787 1.405970 10.731086 2.797552 6.493047 2.419719 2.428886 0.000000 4.071641 5.008025 4.357018 2.899024 10.788591 10.865034 4.663736 2.476893 10.172858 2.421216 5.979851 1.393781 2.803865 1.405357 0.000000 4.060523 4.372423 5.018796 4.330301 10.716499 10.841798 4.593082 2.399784 10.124409 2.408810 5.923002 2.784762 1.388798 1.407124 2.427881 0.000000 3.061634 3.345504 3.277717 9.731327 4.718487 4.114630 2.501828 8.859720 3.715349 4.745219 1.432314 5.553878 5.551903 7.474553 6.890428 6.880555 0.000000 3.892483 4.538677 4.543936 9.350648 4.111002 4.711389 2.370193 8.458078 3.709388 4.949873 1.431617 5.654019 5.547137 7.206787 6.756807 6.659285 2.436764 0.000000 5.278880 5.586900 5.552499 11.471056 2.303953 2.305117 4.188876 10.631239 1.426013 6.768816 2.833101 7.509847 7.459946 9.309792 8.761726 8.711373 2.415422 2.406978 0.000000 4.440692 4.621056 4.558928 11.024540 3.576259 2.736128 3.734649 10.181974 2.451745 6.107496 2.451012 6.885271 6.877010 8.807914 8.215178 8.200488 1.379256 2.792236 1.405386 0.000000 5.050751 5.547559 5.540802 10.688495 2.736595 3.580091 3.650379 9.833126 2.454765 6.267888 2.456450 6.965964 6.872950 8.580829 8.102578 8.014988 2.806156 1.375690 1.408292 2.436887 0.000000 6.988947 7.699369 7.391017 1.228382 13.478836 13.756958 7.462104 1.376195 12.978158 5.217546 8.800438 4.443829 4.929637 2.513864 3.055090 3.726618 9.827438 9.389372 11.572426 11.140198 10.754174 0.000000 8.379626 8.981455 8.855453 2.404348 14.800232 15.144867 8.828127 2.433516 14.338314 6.590149 10.169764 5.923779 6.111723 3.803969 4.546784 4.789709 11.227762 10.704480 12.935634 12.537933 12.069808 1.517950 0.000000 6.445511 6.839268 7.204658 3.158617 12.928988 13.210286 6.900505 1.010860 12.427361 4.683823 8.243074 4.467824 3.881364 2.048116 3.340937 2.494972 9.282815 8.831411 11.019715 10.594298 10.199700 2.031986 2.488890 0.000000 2.893107 4.172466 2.585079 4.694685 9.362546 9.228338 3.562194 4.620123 8.646630 2.148245 4.664650 1.084432 3.398618 3.403295 2.149919 3.869099 5.343976 5.600043 7.278601 6.619221 6.827495 5.127816 6.641136 5.435792 0.000000 2.899114 2.659147 4.226023 6.349857 9.236404 9.202465 3.427099 4.548112 8.568072 2.155653 4.562637 3.401350 1.084249 3.411801 3.888027 2.149097 5.348554 5.414280 7.194775 6.612075 6.665448 5.858532 6.931406 4.561909 4.293056 0.000000 4.925011 5.955638 4.970665 2.207809 11.428666 11.527234 5.474772 2.723742 10.835223 3.403349 6.736424 2.156892 3.883548 2.152980 1.079722 3.404908 7.628352 7.462871 9.446891 8.921487 8.779382 2.777357 4.285681 3.714021 2.487007 4.967687 0.000000 4.912338 4.993863 5.978104 4.820893 11.309958 11.490387 5.371453 2.604495 10.756646 3.392755 6.649842 3.871135 2.145223 2.162450 3.412352 1.086388 7.615155 7.308790 9.366357 8.899850 8.638302 3.976715 4.734488 2.252977 4.955442 2.471505 4.302415 0.000000 2.726016 2.814608 2.701699 9.570406 5.666857 4.757629 2.795037 8.713111 4.577333 4.514227 2.181969 5.325406 5.371669 7.309013 6.696156 6.724832 1.083194 3.426985 3.391227 2.127138 3.889279 9.678649 11.090286 9.151154 5.089312 5.183004 7.435120 7.483382 0.000000 4.173777 4.933171 4.962492 8.835372 4.780550 5.676608 2.547147 7.934306 4.591450 4.850614 2.159992 5.472754 5.323199 6.775542 6.412400 6.276911 3.414979 1.085190 3.396432 3.877277 2.139724 8.835716 10.092964 8.281283 5.524031 5.264673 7.095229 6.880287 4.320499 0.000000 5.088461 5.105528 5.025141 11.805519 3.899574 2.418510 4.636888 10.987067 2.659597 6.835248 3.436011 7.607374 7.627295 9.594933 8.970875 8.980321 2.144332 3.875260 2.151127 1.083257 3.411936 11.943792 13.355962 11.406640 7.287438 7.332392 9.664293 9.681966 2.456490 4.960381 0.000000 6.006443 6.530792 6.535857 11.244730 2.425066 3.907815 4.514841 10.408736 2.667809 7.084099 3.441321 7.733412 7.617980 9.222076 8.785838 8.676987 3.888965 2.144928 2.156375 3.413054 1.083004 11.299824 12.569566 10.750640 7.616660 7.414229 9.429552 9.251715 4.972000 2.481896 4.297269 0.000000 8.527315 9.021426 9.171450 3.286114 14.785265 15.201317 8.893098 2.574358 14.362649 6.740942 10.225943 6.274812 6.059029 3.965935 4.959950 4.682746 11.328705 10.698255 12.968326 12.622383 12.058019 2.195319 1.092415 2.210937 7.102945 6.756643 4.903853 4.397795 11.237251 10.043331 13.467325 12.519202 0.000000 8.799023 9.310712 9.198098 2.862312 15.518508 15.739960 9.416115 2.989539 14.991238 7.026963 10.771481 6.359912 6.549202 4.296084 5.005422 5.244950 11.743807 11.412322 13.575391 13.083749 12.785170 2.140938 1.095195 3.001584 7.053088 7.348477 4.720648 5.163582 11.513899 10.868652 13.848261 13.344460 1.773577 0.000000 9.069303 9.786448 9.481386 2.595238 15.235308 15.671287 9.413149 3.270944 14.827810 7.298058 10.728915 6.512839 6.928192 4.567365 5.125398 5.645900 11.830750 11.178962 13.443810 13.112395 12.525648 2.133595 1.091117 3.436910 7.130010 7.788679 4.692823 5.655734 11.745053 10.514984 13.957018 12.969083 1.782231 1.767454 0.000000 0.8095743 0.0747072 0.0722904 1 -1479.31656292 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 3.94D+02 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.06D+02 3.25D+00. 105 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 7.22D-01 8.67D-02. 105 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 5.76D-03 8.83D-03. 105 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 1.61D-05 3.67D-04. 96 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 2.01D-08 1.22D-05. 36 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 2.04D-11 4.66D-07. 4 vectors produced by pass 7 Test12= 2.80D-14 1.00D-09 XBig12= 1.88D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 661 with 108 vectors. Isotropic polarizability for W= 0.000000 316.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11206.400S Fri Oct 1 03:33:38 2021 -19.11828 -14.55085 -14.38274 -14.30600 -10.30381 -10.24873 -10.23698 -10.22293 -10.21237 -10.20527 -10.20349 -10.20136 -10.20068 -10.19942 -10.19441 -10.19208 -10.18540 -10.18464 -8.11203 -6.07664 -6.07650 -6.07531 -1.19631 -1.07871 -1.04511 -1.02037 -0.96553 -0.94867 -0.90182 -0.86244 -0.85473 -0.78430 -0.76988 -0.75815 -0.75160 -0.73277 -0.69121 -0.64681 -0.63107 -0.61531 -0.59791 -0.57576 -0.56296 -0.54342 -0.53917 -0.51514 -0.51062 -0.49477 -0.48946 -0.48407 -0.45824 -0.45609 -0.45370 -0.44847 -0.44061 -0.43249 -0.42867 -0.42482 -0.41876 -0.40915 -0.40574 -0.40063 -0.39141 -0.38116 -0.36523 -0.35601 -0.34907 -0.33567 -0.32148 -0.31755 -0.29720 -0.29369 -0.29284 -0.29049 -0.27269 -0.27238 -0.26291 -0.26196 -0.25881 -0.25854 -0.22780 -0.19444 -0.07169 -0.02974 -0.01202 -0.00162 0.03050 0.03230 0.07793 0.09300 0.09811 0.11571 0.12978 0.13233 0.13443 0.14546 0.15167 0.15446 0.16792 0.17440 0.17789 0.18382 0.18938 0.19499 0.20570 0.21083 0.21912 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17 18 19 20 21 22 23 S O O O O O N N N C C C C C C C C C C C C C C 1.128278 -0.619603 -0.620961 -0.535035 -0.475560 -0.476558 -0.687590 -0.314636 0.345612 -0.167734 0.257302 0.010203 0.026730 0.309273 0.027482 -0.018203 -0.020167 -0.036254 0.241678 -0.000556 0.014375 0.570576 0.041347 -1.00000 352.731 -138.749 324.565 88.582 -96.954 271.720 414.920 -134.863 385.792 80.637 -89.949 337.108 -5.2990 -0.0015 -0.0013 -0.0011 4.5678 10.1438 12.8872 15.0655 24.8342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6294 12.4277 24.7954 48.8471 50.2158 56.9104 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