Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-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 300.20649999999983 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;7;8;9;10;2;3;4;5;6;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2106,-.5497,1.1083;3.007,-1.7139,.7652;2.1704,-.0808,2.4804;.2575,2.9919,-.4002;1.9908,-1.5521,-1.9213;.0127,-1.0589,-2.9598;1.4294,.9716,-.7191;-1.8668,-.214,.9706;-2.3493,.7827,.1924;-3.5817,.3879,-.0651;.4833,-.8188,.5017;2.6842,.7925,.0183;.4676,-.1024,-.8646;2.5391,2.2538,.4707;1.2023,2.2438,-.2927;-.5091,-.1538,1.4748;.1651,-2.3172,.4389;.8645,-.9929,-2.0295;-2.7854,-1.2131,1.1937;-3.9117,-.8172,.5134;-4.4805,1.1605,-.8762;3.5375,.5661,-.6266;-.4881,.3497,-1.1224;3.2761,2.9439,.0514;2.4376,2.4251,1.5446;-.2765,.9013,1.6568;-.5026,-.6479,2.4543;.0741,-2.7412,1.4459;-.7631,-2.519,-.1045;.9469,-2.8995,-.0574;-2.563,-2.0796,1.8;-4.8729,-1.297,.4159;-5.3544,1.444,-.2827;-3.9864,2.0677,-1.2364;-4.7986,.565,-1.7368; g16 Output=mol.log NProcShared=64 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 R37 1 1 1 1 4 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 21 21 21 2 3 11 12 15 18 18 12 13 15 9 16 19 10 20 21 13 16 17 14 22 18 23 15 24 25 26 27 28 29 30 20 31 32 33 34 35 1.4517 1.4506 1.8504 1.7927 1.2099 1.2621 1.2631 1.4664 1.449 1.3608 1.3534 1.4495 1.3754 1.3195 1.3769 1.4362 1.5428 1.5408 1.5331 1.5366 1.0933 1.519 1.0882 1.5395 1.0933 1.0922 1.0957 1.0971 1.0964 1.0943 1.0939 1.3741 1.0807 1.0787 1.0938 1.094 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 11 12 12 13 9 9 16 8 9 9 20 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 24 4 4 7 8 8 8 11 11 26 11 11 11 28 28 29 5 5 6 8 8 20 10 10 19 10 10 10 33 33 34 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 11 12 11 12 12 13 15 15 16 19 19 10 20 21 21 13 16 17 16 17 17 7 14 22 14 22 22 11 18 23 18 23 23 15 24 25 24 25 25 7 14 14 11 26 27 26 27 27 28 29 30 29 30 30 6 13 13 20 31 31 19 32 32 33 34 35 34 35 35 119.8684 108.5424 108.1675 109.3435 109.9028 98.9844 121.8662 95.7055 127.8502 120.22 112.9607 126.8194 102.9934 113.8123 122.2614 123.9262 103.4318 109.3559 110.4453 110.6306 114.5477 108.3015 99.8535 120.5339 114.1921 87.197 113.3615 116.3789 104.3881 109.7595 107.3847 113.8446 114.3085 106.9382 85.9758 115.0699 116.5778 113.5343 114.0731 109.9226 132.8841 135.901 90.9477 111.4491 107.2543 107.3013 112.5691 111.4491 106.5074 110.951 112.1242 112.9868 108.3219 105.6741 106.4241 129.926 115.2871 114.787 104.9418 122.4106 132.6459 105.2917 124.394 130.3142 109.4515 110.4498 109.4795 108.9395 109.614 108.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 8 9 9 21 21 9 9 9 20 20 20 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 22 22 22 7 7 11 11 23 23 12 12 24 24 25 25 8 8 31 31 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 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 10 20 20 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 13 16 17 13 16 17 13 16 17 7 14 22 7 14 22 7 14 22 1 14 22 1 14 22 11 18 23 11 18 23 4 14 4 14 10 10 11 26 27 11 26 27 20 31 20 31 20 21 19 32 19 32 33 34 35 33 34 35 7 18 23 7 18 23 7 18 23 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 15 24 25 15 24 25 15 24 25 5 6 5 6 5 6 4 7 4 7 4 7 10 32 10 32 -95.9006 146.2047 27.1158 131.6879 13.7933 -105.2957 16.8043 -101.0904 139.8207 114.9702 -152.4607 -6.3117 -112.4792 -19.91 126.239 1.9702 94.5393 -119.3117 -24.8048 -145.3201 97.0723 117.2123 -3.303 -120.9106 38.7088 -83.6766 160.4201 -90.4375 147.1771 31.2738 -171.3187 3.2933 -32.7658 141.8462 -179.9989 -0.0121 -90.019 33.61 147.7128 89.9961 -146.3749 -32.2721 -0.0017 -179.5887 179.9841 0.3971 0.022 179.9733 -0.0238 179.8892 -179.9741 -0.0612 -118.8764 1.0614 120.9557 61.0699 -178.9923 -59.098 -29.7426 89.9255 -146.7654 87.2592 -153.0727 -29.7636 -150.0008 -30.3327 92.9764 173.9225 53.3648 -66.2321 60.636 -59.9218 -179.5186 -65.6695 173.7727 54.1759 70.4878 -168.2453 -47.98 -173.2293 -51.9623 68.303 -49.239 72.0279 -167.7068 -96.878 148.9794 18.0848 2.9121 -111.2304 117.875 117.6751 3.5326 -127.362 60.6604 -119.3335 -55.9195 124.0866 176.8459 -3.148 171.191 -3.1349 -73.1719 112.5022 53.8159 -120.5101 0.0142 -179.8916 179.5402 -0.3656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00176 0.00316 0.00347 0.00390 0.00518 0.00734 0.01152 0.01509 0.01643 0.01738 0.02176 0.02274 0.02604 0.03237 0.03770 0.04182 0.04393 0.04525 0.04671 0.04858 0.05091 0.05121 0.05254 0.05473 0.05740 0.05974 0.06108 0.06390 0.06847 0.07300 0.07512 0.07793 0.07920 0.08092 0.08676 0.09197 0.09735 0.09942 0.10047 0.10636 0.12580 0.13289 0.15186 0.15864 0.15956 0.15993 0.16017 0.16044 0.16101 0.16189 0.16567 0.16847 0.19630 0.20139 0.20888 0.22661 0.23039 0.23791 0.24643 0.24858 0.25299 0.25648 0.26071 0.27812 0.28480 0.29214 0.30603 0.31272 0.31558 0.33612 0.34080 0.34229 0.34249 0.34336 0.34356 0.34386 0.34400 0.34441 0.34502 0.34561 0.34821 0.35215 0.35970 0.36164 0.37215 0.39549 0.40348 0.44055 0.46528 0.47085 0.51653 0.56652 0.62667 0.77846 0.78824 0.90279 0.94838 1.00215 -9.23223413e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.78753 2.80477 3.63253 3.52678 2.28710 2.37704 2.36393 2.73668 2.76916 2.63626 2.49744 2.78573 2.57141 2.48725 2.56781 2.77391 2.96608 2.92966 2.88598 2.91887 2.05544 2.96398 2.06105 2.92362 2.06237 2.06214 2.05862 2.05815 2.06580 2.06466 2.05902 2.59226 2.03643 2.03658 2.05944 2.05483 2.05914 2.06757 1.93943 1.94609 1.88528 1.91810 1.66428 2.08017 1.63835 2.32349 2.08666 1.95783 2.23869 1.82868 1.96247 2.08686 2.23379 1.81732 1.82438 1.88549 1.94670 2.00465 1.96822 1.77716 2.02826 1.87574 1.56306 2.04137 2.13364 1.84697 1.93873 1.89061 1.95536 1.92001 1.91044 1.47372 1.99977 2.01658 2.01954 1.98941 1.92945 2.29722 2.38954 1.59598 1.96197 1.85604 1.85786 1.95176 1.94390 1.88693 1.94813 1.91533 1.91669 1.90722 1.89408 1.88104 2.26416 2.00746 2.01072 1.83769 2.15104 2.29440 1.83810 2.14605 2.29902 1.90112 1.87712 1.89832 1.92919 1.92742 1.92949 -1.87871 2.35987 0.25988 2.10898 0.06438 -2.03562 0.13756 -1.90704 2.27616 2.23157 -2.38643 0.07659 -1.72295 -0.05777 2.40525 0.22078 1.88596 -1.93420 -0.61403 -2.65120 1.42425 1.92271 -0.11445 -2.32219 0.75202 -1.37402 2.81040 -1.49915 2.65800 0.55923 -2.99858 0.11430 -0.60502 2.50785 3.13833 -0.00504 -1.47331 0.66801 2.67708 1.67037 -2.47150 -0.46242 0.00377 -3.12816 -3.13978 0.01148 0.00442 3.13468 -0.00221 3.13357 -3.13130 0.00448 -2.03724 0.05412 2.14427 1.09106 -3.10076 -1.01061 -0.45573 1.65958 -2.49437 1.50208 -2.66579 -0.53656 -2.51395 -0.39864 1.73059 -2.99259 1.20417 -0.90931 1.33724 -0.74918 -2.86266 -0.94878 -3.03521 1.13450 1.15385 -3.01229 -0.94757 -3.11001 -0.99296 1.07176 -0.85345 1.26360 -2.95486 -1.69390 2.56870 0.29510 0.10341 -1.91717 2.09241 2.23425 0.21367 -2.05993 0.69166 -2.48974 -1.36986 1.73192 2.77863 -0.40277 3.00277 -0.10740 -1.27955 1.89347 0.98657 -2.12359 -0.00091 -3.13597 3.12990 -0.00516 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 2.78753 2.80477 3.63253 3.52678 2.28710 2.37704 2.36393 2.73668 2.76915 2.63625 2.49744 2.78573 2.57141 2.48725 2.56781 2.77391 2.96608 2.92966 2.88598 2.91887 2.05544 2.96399 2.06105 2.92362 2.06237 2.06214 2.05862 2.05815 2.06579 2.06466 2.05902 2.59226 2.03643 2.03658 2.05944 2.05483 2.05914 2.06757 1.93943 1.94610 1.88528 1.91810 1.66428 2.08017 1.63835 2.32350 2.08666 1.95783 2.23869 1.82867 1.96247 2.08686 2.23378 1.81731 1.82437 1.88550 1.94670 2.00465 1.96822 1.77715 2.02827 1.87574 1.56306 2.04137 2.13364 1.84697 1.93873 1.89061 1.95536 1.92001 1.91043 1.47372 1.99977 2.01658 2.01954 1.98941 1.92945 2.29722 2.38953 1.59598 1.96197 1.85604 1.85786 1.95176 1.94390 1.88693 1.94814 1.91533 1.91669 1.90722 1.89408 1.88103 2.26415 2.00746 2.01072 1.83769 2.15104 2.29440 1.83810 2.14605 2.29902 1.90112 1.87712 1.89832 1.92919 1.92742 1.92949 -1.87871 2.35988 0.25988 2.10898 0.06438 -2.03562 0.13757 -1.90703 2.27616 2.23157 -2.38644 0.07659 -1.72295 -0.05777 2.40525 0.22078 1.88596 -1.93420 -0.61403 -2.65120 1.42425 1.92272 -0.11444 -2.32218 0.75203 -1.37402 2.81041 -1.49916 2.65799 0.55922 -2.99859 0.11429 -0.60503 2.50785 3.13833 -0.00503 -1.47331 0.66801 2.67708 1.67036 -2.47150 -0.46243 0.00377 -3.12816 -3.13978 0.01148 0.00442 3.13468 -0.00221 3.13357 -3.13130 0.00448 -2.03726 0.05411 2.14426 1.09105 -3.10077 -1.01062 -0.45574 1.65958 -2.49438 1.50206 -2.66580 -0.53658 -2.51396 -0.39864 1.73058 -2.99259 1.20417 -0.90931 1.33724 -0.74918 -2.86266 -0.94878 -3.03521 1.13450 1.15386 -3.01228 -0.94756 -3.11000 -0.99295 1.07177 -0.85343 1.26362 -2.95485 -1.69390 2.56869 0.29509 0.10340 -1.91719 2.09240 2.23424 0.21365 -2.05995 0.69166 -2.48974 -1.36986 1.73192 2.77863 -0.40277 3.00278 -0.10739 -1.27953 1.89349 0.98658 -2.12358 -0.00091 -3.13597 3.12989 -0.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000054 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.265930e-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 R37 1 1 1 1 4 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 21 21 21 2 3 11 12 15 18 18 12 13 15 9 16 19 10 20 21 13 16 17 14 22 18 23 15 24 25 26 27 28 29 30 20 31 32 33 34 35 1.4751 1.4842 1.9223 1.8663 1.2103 1.2579 1.2509 1.4482 1.4654 1.395 1.3216 1.4741 1.3607 1.3162 1.3588 1.4679 1.5696 1.5503 1.5272 1.5446 1.0877 1.5685 1.0907 1.5471 1.0914 1.0912 1.0894 1.0891 1.0932 1.0926 1.0896 1.3718 1.0776 1.0777 1.0898 1.0874 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 11 12 12 13 9 9 16 8 9 9 20 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 24 4 4 7 8 8 8 11 11 26 11 11 11 28 28 29 5 5 6 8 8 20 10 10 19 10 10 10 33 33 34 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 11 12 11 12 12 13 15 15 16 19 19 10 20 21 21 13 16 17 16 17 17 7 14 22 14 22 22 11 18 23 18 23 23 15 24 25 24 25 25 7 14 14 11 26 27 26 27 27 28 29 30 29 30 30 6 13 13 20 31 31 19 32 32 33 34 35 34 35 35 118.4628 111.1212 111.5029 108.0187 109.8991 95.3563 119.1851 93.8704 133.1263 119.5567 112.1755 128.2678 104.7754 112.4414 119.5684 127.9865 104.1245 104.5291 108.0308 111.5375 114.858 112.7706 101.8236 116.2109 107.472 89.5566 116.9617 122.2485 105.8235 111.0808 108.3238 112.0338 110.0086 109.4601 84.4381 114.5784 115.5415 115.7111 113.9849 110.5493 131.6208 136.9104 91.4429 112.4128 106.3433 106.4474 111.8276 111.3774 108.1133 111.6198 109.7404 109.8181 109.2758 108.523 107.7754 129.7266 115.019 115.206 105.2918 123.2456 131.4597 105.3152 122.9596 131.7242 108.9262 107.5511 108.7656 110.5345 110.4332 110.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 8 9 9 21 21 9 9 9 20 20 20 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 22 22 22 7 7 11 11 23 23 12 12 24 24 25 25 8 8 31 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 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 10 20 20 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 13 16 17 13 16 17 13 16 17 7 14 22 7 14 22 7 14 22 1 14 22 1 14 22 11 18 23 11 18 23 4 14 4 14 10 10 11 26 27 11 26 27 20 31 20 31 20 21 19 32 19 32 33 34 35 33 34 35 7 18 23 7 18 23 7 18 23 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 15 24 25 15 24 25 15 24 25 5 6 5 6 5 6 4 7 4 7 4 7 10 32 10 -107.6422 135.2109 14.8902 120.8354 3.6884 -116.6323 7.8817 -109.2652 130.4141 127.8597 -136.7324 4.3883 -98.7177 -3.3098 137.8109 12.6499 108.0578 -110.8215 -35.1816 -151.9024 81.6033 110.1633 -6.5575 -133.0518 43.0876 -78.7253 161.0242 -85.8951 152.2919 32.0414 -171.8058 6.5487 -34.6654 143.6891 179.8128 -0.2885 -84.4145 38.2742 153.3856 95.705 -141.6063 -26.4948 0.2162 -179.2302 -179.8961 0.6575 0.2534 179.6042 -0.1267 179.5404 -179.4102 0.2569 -116.7254 3.1009 122.8578 62.5132 -177.6605 -57.9036 -26.1116 95.0871 -142.917 86.0626 -152.7387 -30.7428 -144.039 -22.8403 99.1556 -171.4625 68.994 -52.0995 76.6184 -42.9251 -164.0185 -54.3611 -173.9046 65.0019 66.1105 -172.5916 -54.2917 -178.1903 -56.8924 61.4075 -48.8989 72.399 -169.301 -97.0532 147.1758 16.9082 5.925 -109.846 119.8864 128.0132 12.2422 -118.0254 39.6293 -142.6518 -78.4873 99.2317 159.2038 -23.0772 172.046 -6.1533 -73.3126 108.4881 56.5263 -121.6729 -0.0522 -179.678 179.33 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.20649999999983 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0.64466 0.65485 0.67612 0.68393 0.69625 0.70791 0.71302 0.72757 0.72944 0.74783 0.74913 0.76080 0.76554 0.77180 0.77965 0.78766 0.79697 0.80876 0.80951 0.81924 0.82203 0.82500 0.84052 0.84724 0.85063 0.85913 0.86946 0.87644 0.88215 0.89110 0.89841 0.89969 0.90122 0.90833 0.91973 0.93641 0.94516 0.95582 0.96823 0.97293 0.98549 1.00262 1.01237 1.02309 1.03468 1.03635 1.05094 1.06317 1.07238 1.08837 1.10628 1.10972 1.13092 1.14362 1.15159 1.15475 1.18114 1.18303 1.19293 1.20216 1.22248 1.23645 1.25023 1.25429 1.26374 1.27743 1.29572 1.31496 1.33268 1.33786 1.38434 1.39419 1.41423 1.43989 1.45600 1.48646 1.49035 1.51960 1.52686 1.55560 1.56724 1.59396 1.62043 1.63430 1.64170 1.65701 1.66903 1.68463 1.69556 1.71028 1.71908 1.73096 1.73953 1.74938 1.75503 1.77580 1.77975 1.78517 1.79574 1.80061 1.80663 1.80953 1.82360 1.83970 1.84390 1.85303 1.86008 1.87008 1.87752 1.88069 1.89227 1.89723 1.91463 1.91580 1.91978 1.93077 1.93947 1.95756 1.97275 1.97859 1.98776 1.99698 2.00328 2.00539 2.02141 2.02302 2.03902 2.04516 2.05425 2.05860 2.07840 2.09671 2.11297 2.11597 2.12131 2.12949 2.13851 2.14388 2.15154 2.17490 2.17971 2.18836 2.20362 2.21231 2.22091 2.23535 2.25541 2.27704 2.28372 2.29533 2.31130 2.32298 2.35569 2.35806 2.36557 2.37972 2.38999 2.41062 2.42357 2.43356 2.44167 2.46959 2.48806 2.51127 2.51784 2.52634 2.53992 2.55195 2.55927 2.56581 2.57920 2.59310 2.61254 2.63789 2.64048 2.65732 2.67910 2.68698 2.69847 2.71792 2.72442 2.74309 2.75118 2.75820 2.76514 2.77614 2.80492 2.81493 2.82499 2.83859 2.85048 2.88012 2.88662 2.90885 2.91310 2.93440 2.95910 2.96931 2.97667 2.97961 3.03109 3.04026 3.07074 3.14696 3.15227 3.18167 3.20014 3.22095 3.25897 3.27940 3.32581 3.33440 3.38271 3.40167 3.42339 3.44351 3.45443 3.48176 3.49436 3.57995 3.68910 3.84335 3.92796 3.96156 4.01901 4.03703 4.05750 4.15598 4.17308 4.22077 4.37968 4.39112 4.45173 4.47794 4.52297 4.53613 4.59900 4.65859 4.74009 4.84172 4.87537 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 N C C C C C C C C C C C H H H H H H H H H H H H H H 1.150618 -0.548451 -0.578918 -0.513610 -0.636427 -0.639416 -0.407752 -0.242233 0.001916 -0.216662 -0.238884 -0.110826 -0.024318 -0.293965 0.560463 -0.049295 -0.329908 0.554079 0.117981 0.128958 -0.188707 0.183294 0.143581 0.172265 0.175044 0.184555 0.192208 0.133677 0.144461 0.156450 0.223304 0.220290 0.194216 0.188461 0.193554 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -20.3140 1.9106 10.2070 22.8143 -65.2751 -139.8727 -155.9478 22.9089 -1.8946 -16.3229 55.0901 -19.5075 -35.5826 22.9089 -1.8946 -16.3229 -366.8839 -33.1880 35.6898 -50.0031 52.1798 -12.8940 -81.6147 36.8492 13.8248 19.9794 -2798.7727 -1692.4490 -1718.4271 114.8152 8.6240 -44.5901 -6.0366 -69.9807 -124.2978 -894.1212 -993.0290 -515.4904 -69.0192 -31.0179 26.5664 0 -1420.8161971 7.13E-9 6.656E-6 40.9581701,-14.5033553,-26.4548148,17.0322042,-1.4085772,-12.135704 C01 [X(C11H14N4O5S1)] -7.9921429 0.7516991 4.0157559 0.000000242 0.000004789 0.000006002 -0.000001486 0.000007986 0.000014224 -0.000003536 0.000015309 0.000003582 -0.000001795 0.000000194 -0.000016326 0.000002402 -0.000011428 0.000009388 0.000003725 -0.000016931 0.000005685 -0.000001825 -0.000002735 -0.000003079 -0.000000404 0.000005834 -0.000001729 -0.000000080 -0.000001231 -0.000006771 0.000000790 -0.000002294 -0.000005185 -0.000001049 0.000001668 0.000003606 0.000000302 0.000002312 -0.000000008 0.000003047 -0.000005196 0.000002182 -0.000002415 0.000004541 -0.000008854 0.000001359 -0.000003859 -0.000010928 -0.000002806 0.000006011 0.000000080 0.000001369 0.000001401 0.000012860 0.000005207 -0.000011337 0.000006279 -0.000001631 0.000005452 0.000002952 -0.000000220 0.000000608 0.000000979 0.000001113 -0.000008004 -0.000010416 0.000000981 -0.000001338 0.000004021 0.000001198 -0.000007382 -0.000003750 -0.000001227 0.000002067 -0.000009300 -0.000003380 0.000009782 -0.000007965 -0.000002056 0.000007203 -0.000006255 -0.000002781 0.000012367 0.000002113 -0.000000003 0.000005668 0.000014753 0.000001850 -0.000003116 0.000011719 0.000001949 -0.000002049 0.000016173 -0.000002032 0.000010140 0.000007317 -0.000000327 0.000001551 0.000001184 -0.000000019 -0.000005310 -0.000013869 0.000001258 -0.000010451 -0.000013870 0.000002280 -0.000012221 -0.000006793 300.20649999999983 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;7;8;9;10;2;3;4;5;6;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1109,-.5491,1.2297;2.8545,-1.8216,1.1686;1.9141,.0923,2.5537;.7507,3.2628,-.1915;2.1338,-1.1575,-2.2125;-.0311,-1.1502,-2.8992;1.5885,1.0956,-.6964;-1.9993,-.2141,.9834;-2.5518,.5891,.0911;-3.7886,.1557,-.0305;.3914,-.7103,.3857;2.7854,.6964,.0145;.5425,.101,-.9494;2.9433,2.1418,.5358;1.5731,2.3762,-.1433;-.5894,-.0164,1.3655;.0919,-2.1967,.2033;.9226,-.8222,-2.1591;-2.8721,-1.1535,1.4389;-4.046,-.9102,.7721;-4.7073,.836,-.9513;3.5609,.2005,-.5649;-.3856,.6286,-1.1726;3.7841,2.6897,.107;2.9257,2.2551,1.621;-.4301,1.0607,1.403;-.4856,-.4094,2.3759;-.0341,-2.703,1.1639;-.8165,-2.3199,-.3911;.9093,-2.6749,-.3355;-2.6121,-1.8917,2.1796;-5.0077,-1.3948,.8127;-5.5288,1.2652,-.3781;-4.1456,1.6178,-1.4569;-5.0842,.1095,-1.6707; 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 0 300.20649999999983 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;7;8;9;10;2;3;4;5;6;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1109,-.5491,1.2297;2.8545,-1.8216,1.1686;1.9141,.0923,2.5537;.7507,3.2628,-.1915;2.1338,-1.1575,-2.2125;-.0311,-1.1502,-2.8992;1.5885,1.0956,-.6964;-1.9993,-.2141,.9834;-2.5518,.5891,.0911;-3.7886,.1557,-.0305;.3914,-.7103,.3857;2.7854,.6964,.0145;.5425,.101,-.9494;2.9433,2.1418,.5358;1.5731,2.3762,-.1433;-.5894,-.0164,1.3655;.0919,-2.1967,.2033;.9226,-.8222,-2.1591;-2.8721,-1.1535,1.4389;-4.046,-.9102,.7721;-4.7073,.836,-.9513;3.5609,.2005,-.5649;-.3856,.6286,-1.1726;3.7841,2.6897,.107;2.9257,2.2551,1.621;-.4301,1.0607,1.403;-.4856,-.4094,2.3759;-.0341,-2.703,1.1639;-.8165,-2.3199,-.3911;.9093,-2.6749,-.3355;-2.6121,-1.8917,2.1796;-5.0077,-1.3948,.8127;-5.5288,1.2652,-.3781;-4.1456,1.6178,-1.4569;-5.0842,.1095,-1.6707; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 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 R37 1 1 1 1 4 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 21 21 21 2 3 11 12 15 18 18 12 13 15 9 16 19 10 20 21 13 16 17 14 22 18 23 15 24 25 26 27 28 29 30 20 31 32 33 34 35 1.4751 1.4842 1.9223 1.8663 1.2103 1.2579 1.2509 1.4482 1.4654 1.395 1.3216 1.4741 1.3607 1.3162 1.3588 1.4679 1.5696 1.5503 1.5272 1.5446 1.0877 1.5685 1.0907 1.5471 1.0914 1.0912 1.0894 1.0891 1.0932 1.0926 1.0896 1.3718 1.0776 1.0777 1.0898 1.0874 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 11 12 12 13 9 9 16 8 9 9 20 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 24 4 4 7 8 8 8 11 11 26 11 11 11 28 28 29 5 5 6 8 8 20 10 10 19 10 10 10 33 33 34 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 11 12 11 12 12 13 15 15 16 19 19 10 20 21 21 13 16 17 16 17 17 7 14 22 14 22 22 11 18 23 18 23 23 15 24 25 24 25 25 7 14 14 11 26 27 26 27 27 28 29 30 29 30 30 6 13 13 20 31 31 19 32 32 33 34 35 34 35 35 118.4628 111.1212 111.5029 108.0187 109.8991 95.3563 119.1851 93.8704 133.1263 119.5567 112.1755 128.2678 104.7754 112.4414 119.5684 127.9865 104.1245 104.5291 108.0308 111.5375 114.858 112.7706 101.8236 116.2109 107.472 89.5566 116.9617 122.2485 105.8235 111.0808 108.3238 112.0338 110.0086 109.4601 84.4381 114.5784 115.5415 115.7111 113.9849 110.5493 131.6208 136.9104 91.4429 112.4128 106.3433 106.4474 111.8276 111.3774 108.1133 111.6198 109.7404 109.8181 109.2758 108.523 107.7754 129.7266 115.019 115.206 105.2918 123.2456 131.4597 105.3152 122.9596 131.7242 108.9262 107.5511 108.7656 110.5345 110.4332 110.5516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 8 9 9 21 21 9 9 9 20 20 20 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 22 22 22 7 7 11 11 23 23 12 12 24 24 25 25 8 8 31 31 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 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 10 20 20 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 13 16 17 13 16 17 13 16 17 7 14 22 7 14 22 7 14 22 1 14 22 1 14 22 11 18 23 11 18 23 4 14 4 14 10 10 11 26 27 11 26 27 20 31 20 31 20 21 19 32 19 32 33 34 35 33 34 35 7 18 23 7 18 23 7 18 23 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 15 24 25 15 24 25 15 24 25 5 6 5 6 5 6 4 7 4 7 4 7 10 32 10 32 -107.6422 135.2109 14.8902 120.8354 3.6884 -116.6323 7.8817 -109.2652 130.4141 127.8597 -136.7324 4.3883 -98.7177 -3.3098 137.8109 12.6499 108.0578 -110.8215 -35.1816 -151.9024 81.6033 110.1633 -6.5575 -133.0518 43.0876 -78.7253 161.0242 -85.8951 152.2919 32.0414 -171.8058 6.5487 -34.6654 143.6891 179.8128 -0.2885 -84.4145 38.2742 153.3856 95.705 -141.6063 -26.4948 0.2162 -179.2302 -179.8961 0.6575 0.2534 179.6042 -0.1267 179.5404 -179.4102 0.2569 -116.7254 3.1009 122.8578 62.5132 -177.6605 -57.9036 -26.1116 95.0871 -142.917 86.0626 -152.7387 -30.7428 -144.039 -22.8403 99.1556 -171.4625 68.994 -52.0995 76.6184 -42.9251 -164.0185 -54.3611 -173.9046 65.0019 66.1105 -172.5916 -54.2917 -178.1903 -56.8924 61.4075 -48.8989 72.399 -169.301 -97.0532 147.1758 16.9082 5.925 -109.846 119.8864 128.0132 12.2422 -118.0254 39.6293 -142.6518 -78.4873 99.2317 159.2038 -23.0772 172.046 -6.1533 -73.3126 108.4881 56.5263 -121.6729 -0.0522 -179.678 179.33 -0.2958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00177 0.00299 0.00345 0.00372 0.00422 0.00462 0.00946 0.01069 0.01234 0.01314 0.01375 0.01793 0.02160 0.02724 0.03077 0.03322 0.03885 0.04170 0.04241 0.04554 0.04598 0.04665 0.04888 0.05118 0.05217 0.05337 0.05399 0.05701 0.05852 0.05971 0.06029 0.06348 0.06603 0.07264 0.07554 0.07999 0.08243 0.08868 0.09497 0.10282 0.10720 0.10979 0.11610 0.12452 0.12558 0.13352 0.13828 0.14067 0.14914 0.15348 0.15568 0.15978 0.16244 0.17050 0.18102 0.18181 0.18517 0.19002 0.20074 0.20394 0.21914 0.22504 0.23407 0.23990 0.26677 0.26798 0.27055 0.27798 0.28810 0.29956 0.32219 0.32619 0.32922 0.34097 0.34262 0.34645 0.34742 0.35002 0.35164 0.35192 0.35240 0.35508 0.35628 0.35659 0.35859 0.36191 0.38473 0.38590 0.39149 0.41794 0.48104 0.49360 0.53706 0.56567 0.58507 0.59499 0.76654 0.86102 Angle between quadratic step and forces= 70.88 degrees. 1 2 0.00001303 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 R37 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.78753 2.80477 3.63253 3.52678 2.28710 2.37704 2.36393 2.73668 2.76916 2.63626 2.49744 2.78573 2.57141 2.48725 2.56781 2.77391 2.96608 2.92966 2.88598 2.91887 2.05544 2.96398 2.06105 2.92362 2.06237 2.06214 2.05862 2.05815 2.06580 2.06466 2.05902 2.59226 2.03643 2.03658 2.05944 2.05483 2.05914 2.06757 1.93943 1.94609 1.88528 1.91810 1.66428 2.08017 1.63835 2.32349 2.08666 1.95783 2.23869 1.82868 1.96247 2.08686 2.23379 1.81732 1.82438 1.88549 1.94670 2.00465 1.96822 1.77716 2.02826 1.87574 1.56306 2.04137 2.13364 1.84697 1.93873 1.89061 1.95536 1.92001 1.91044 1.47372 1.99977 2.01658 2.01954 1.98941 1.92945 2.29722 2.38954 1.59598 1.96197 1.85604 1.85786 1.95176 1.94390 1.88693 1.94813 1.91533 1.91669 1.90722 1.89408 1.88104 2.26416 2.00746 2.01072 1.83769 2.15104 2.29440 1.83810 2.14605 2.29902 1.90112 1.87712 1.89832 1.92919 1.92742 1.92949 -1.87871 2.35987 0.25988 2.10898 0.06438 -2.03562 0.13756 -1.90704 2.27616 2.23157 -2.38643 0.07659 -1.72295 -0.05777 2.40525 0.22078 1.88596 -1.93420 -0.61403 -2.65120 1.42425 1.92271 -0.11445 -2.32219 0.75202 -1.37402 2.81040 -1.49915 2.65800 0.55923 -2.99858 0.11430 -0.60502 2.50785 3.13833 -0.00504 -1.47331 0.66801 2.67708 1.67037 -2.47150 -0.46242 0.00377 -3.12816 -3.13978 0.01148 0.00442 3.13468 -0.00221 3.13357 -3.13130 0.00448 -2.03724 0.05412 2.14427 1.09106 -3.10076 -1.01061 -0.45573 1.65958 -2.49437 1.50208 -2.66579 -0.53656 -2.51395 -0.39864 1.73059 -2.99259 1.20417 -0.90931 1.33724 -0.74918 -2.86266 -0.94878 -3.03521 1.13450 1.15385 -3.01229 -0.94757 -3.11001 -0.99296 1.07176 -0.85345 1.26360 -2.95486 -1.69390 2.56870 0.29510 0.10341 -1.91717 2.09241 2.23425 0.21367 -2.05993 0.69166 -2.48974 -1.36986 1.73192 2.77863 -0.40277 3.00277 -0.10740 -1.27955 1.89347 0.98657 -2.12359 -0.00091 -3.13597 3.12990 -0.00516 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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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0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 2.78753 2.80477 3.63253 3.52679 2.28711 2.37704 2.36393 2.73668 2.76915 2.63625 2.49743 2.78573 2.57141 2.48725 2.56782 2.77391 2.96608 2.92966 2.88598 2.91887 2.05544 2.96399 2.06105 2.92362 2.06237 2.06214 2.05862 2.05815 2.06579 2.06466 2.05902 2.59226 2.03643 2.03658 2.05944 2.05483 2.05914 2.06757 1.93943 1.94610 1.88528 1.91810 1.66428 2.08017 1.63835 2.32351 2.08666 1.95783 2.23869 1.82867 1.96247 2.08686 2.23379 1.81731 1.82437 1.88550 1.94670 2.00465 1.96822 1.77715 2.02827 1.87574 1.56306 2.04137 2.13363 1.84697 1.93873 1.89061 1.95536 1.92001 1.91043 1.47372 1.99977 2.01657 2.01955 1.98940 1.92945 2.29722 2.38953 1.59598 1.96198 1.85604 1.85786 1.95175 1.94390 1.88693 1.94814 1.91533 1.91669 1.90722 1.89408 1.88103 2.26415 2.00746 2.01072 1.83769 2.15104 2.29440 1.83810 2.14605 2.29902 1.90112 1.87712 1.89832 1.92919 1.92742 1.92949 -1.87871 2.35988 0.25988 2.10898 0.06438 -2.03562 0.13757 -1.90703 2.27616 2.23157 -2.38644 0.07658 -1.72295 -0.05777 2.40525 0.22078 1.88596 -1.93420 -0.61404 -2.65121 1.42424 1.92274 -0.11443 -2.32217 0.75203 -1.37401 2.81041 -1.49917 2.65797 0.55921 -2.99859 0.11428 -0.60502 2.50786 3.13833 -0.00503 -1.47331 0.66801 2.67708 1.67037 -2.47150 -0.46243 0.00377 -3.12816 -3.13978 0.01148 0.00442 3.13468 -0.00221 3.13357 -3.13130 0.00449 -2.03724 0.05412 2.14428 1.09106 -3.10076 -1.01060 -0.45574 1.65958 -2.49438 1.50206 -2.66580 -0.53658 -2.51396 -0.39864 1.73058 -2.99259 1.20417 -0.90931 1.33724 -0.74919 -2.86266 -0.94879 -3.03521 1.13450 1.15386 -3.01228 -0.94756 -3.11000 -0.99294 1.07177 -0.85343 1.26362 -2.95485 -1.69391 2.56868 0.29509 0.10340 -1.91720 2.09239 2.23423 0.21364 -2.05996 0.69166 -2.48975 -1.36987 1.73191 2.77863 -0.40278 3.00279 -0.10738 -1.27952 1.89350 0.98659 -2.12357 -0.00091 -3.13597 3.12990 -0.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000069 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.108669e-10 6-31G(d,p) (6D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.475098 0.000000 1.484220 2.542769 0.000000 4.289603 5.668064 4.352251 0.000000 3.495644 3.520223 4.932190 5.053326 0.000000 4.690175 5.032308 5.921300 5.236159 2.271223 0.000000 2.586090 3.686557 3.416994 2.377773 2.769829 3.538211 0.000000 4.131244 5.116443 4.227890 4.586043 5.309111 4.452532 4.172507 0.000000 4.932838 6.016671 5.124044 4.258472 5.505627 4.280318 4.244858 1.321586 0.000000 6.073658 7.034067 6.261263 5.503184 6.446750 4.904477 5.499123 2.089544 1.316196 0.000000 1.922250 2.813265 2.768213 4.030866 3.160125 3.341053 2.421824 2.513821 3.230773 4.289046 0.000000 1.866290 2.770765 2.751647 3.281584 2.970018 4.453366 1.448187 4.966049 5.338818 6.596366 2.801402 0.000000 2.762459 3.677950 3.762080 3.258048 2.389801 2.386659 1.465374 3.208780 3.300880 4.427893 1.569584 2.512809 0.000000 2.900905 4.014578 3.054752 2.567722 4.369626 5.611035 2.109127 5.493647 5.727512 7.041569 3.830028 1.544601 3.483472 0.000000 3.275907 4.580853 3.550515 1.210283 4.133115 4.754355 1.395047 4.554238 4.501439 5.804386 3.347018 2.077532 2.624582 1.547115 0.000000 2.755676 3.893291 2.773312 3.869463 4.638909 4.447995 3.198579 1.474146 2.416969 3.494773 1.550311 3.704349 2.579470 4.222035 3.560427 0.000000 2.800841 2.950323 3.752906 5.513259 3.329508 3.276575 3.726729 2.985377 3.842189 4.543854 1.527196 3.957396 2.609834 5.202282 4.819259 2.562916 0.000000 3.601542 3.975490 4.902051 4.537437 1.257874 1.250939 2.502164 4.333960 4.373427 5.261469 2.602084 3.240520 1.568473 4.486789 3.836198 3.918955 2.856667 0.000000 5.023914 5.771780 5.069821 5.940211 6.196100 5.185579 5.432760 1.360732 2.226144 2.170903 3.457786 6.120334 4.351710 6.744866 5.892475 2.551349 3.376413 5.239776 0.000000 6.184431 6.971667 6.300968 6.430401 6.867188 5.445636 6.158487 2.172075 2.223567 1.358828 4.458670 7.058526 5.004028 7.630214 6.573560 3.619283 4.370392 5.769434 1.371765 0.000000 7.291344 8.290799 7.528738 6.021332 7.236394 5.441167 6.306343 3.489824 2.407040 1.467890 5.493251 7.556000 5.301052 7.902436 6.516788 4.801190 5.793314 5.992037 3.610907 2.540942 0.000000 2.425912 2.755509 3.528340 4.173065 2.568079 4.491722 2.169947 5.786651 6.160045 7.369034 3.432009 1.087691 3.044370 2.315553 2.977039 4.582351 4.286108 3.247751 6.872544 7.802905 8.301584 0.000000 3.659295 4.688528 4.411498 3.031911 3.258635 2.504215 2.083695 2.821818 2.508173 3.620595 2.196501 3.386557 1.090661 4.036039 2.819526 2.626612 3.178575 2.188487 4.022220 4.421310 4.332381 4.015838 0.000000 3.814431 4.726843 4.028601 3.101503 4.785862 6.191794 2.829747 6.530583 6.675054 7.986630 4.811257 2.231402 4.280835 1.091357 2.247140 5.294694 6.125273 5.065304 7.800593 8.643598 8.755620 2.587976 4.824083 0.000000 2.946276 4.102372 2.563401 3.005221 5.193127 6.385237 2.916004 5.546121 5.926116 7.226115 4.091736 2.242782 4.114238 1.091237 2.226413 4.192910 5.464347 5.269895 6.728015 7.703500 8.178847 3.066488 4.627531 1.793856 0.000000 3.012963 4.376146 2.785187 2.964130 4.956332 4.853453 2.912642 2.064853 2.538711 3.762116 2.201385 3.521344 2.720447 3.646977 2.852045 1.089375 3.510270 4.250136 3.296540 4.166173 4.887534 4.532145 2.611925 4.700293 3.568672 0.000000 2.841692 3.822068 2.458090 4.648122 5.336117 5.346209 4.000758 2.066028 3.238264 4.125487 2.195588 4.183134 3.517853 4.653162 4.282972 1.089128 2.871926 4.766540 2.669646 3.936894 5.517592 5.039299 3.698509 5.743074 4.393923 1.763710 0.000000 3.040512 3.020034 3.679750 6.167989 4.299849 4.349765 4.530234 3.176431 4.281151 4.867812 2.181188 4.563650 3.558260 5.721144 5.485429 2.750840 1.093172 3.936439 3.245196 4.411719 6.232021 4.933860 4.084429 6.691573 5.792428 3.791995 2.633131 0.000000 3.785858 4.019600 4.684740 5.801887 3.656913 2.876714 4.188382 2.778956 3.421380 3.884800 2.157126 4.715549 2.831809 5.907772 5.274870 2.905723 1.092573 2.897140 2.989100 3.710714 5.040957 5.054110 3.080544 6.819809 6.243653 3.846552 3.378694 1.782498 0.000000 2.900461 2.602650 4.124803 5.941551 2.706496 3.127598 3.848107 4.031799 4.776528 5.493268 2.155886 3.874006 2.866519 5.300625 5.098109 3.493856 1.089588 2.599691 4.445492 5.375488 6.652237 3.918050 3.645624 6.102387 5.674371 4.332498 3.798649 1.771728 1.762889 0.000000 5.001177 5.559729 4.956112 6.595398 6.507922 5.745044 5.902578 2.149581 3.243454 3.234262 3.692546 6.365461 4.869621 7.059283 6.412970 2.875968 3.363053 5.697586 1.077633 2.236185 4.651087 7.072151 4.748299 8.136121 6.940839 3.752432 2.599548 2.887221 3.164789 4.397657 0.000000 7.180806 7.881794 7.290716 7.474012 7.759459 6.213264 7.210387 3.236281 3.238573 2.145065 5.459074 8.108205 6.012288 8.706473 7.644674 4.661272 5.198074 6.657946 2.238535 1.077710 2.859792 8.824030 5.422150 9.719955 8.770073 5.228051 4.885059 5.154785 4.457659 6.161831 2.802528 0.000000 8.015128 9.066428 8.085094 6.592207 8.243191 6.512698 7.126474 4.061911 3.088671 2.092875 6.287713 8.342893 6.208312 8.566222 7.192101 5.392636 6.626834 7.010730 4.026064 2.872964 1.089810 9.153752 5.243046 9.433730 8.743849 5.404738 5.985179 6.951039 5.921013 7.548244 5.001490 2.960622 0.000000 7.145436 8.229428 7.425116 5.317953 6.906808 5.164428 5.807852 3.730572 2.448381 2.073578 5.422157 7.145113 4.953465 7.382255 5.916413 4.825227 5.938246 5.668645 4.205571 3.371748 1.087370 7.886330 3.898359 8.153230 7.738385 4.721685 5.674057 6.514819 5.265317 6.725854 5.281287 3.869117 1.789247 0.000000 7.785659 8.649499 8.174541 6.795372 7.348382 5.350717 6.815204 4.082355 3.122058 2.090726 5.906247 8.069411 5.672801 8.569703 7.196552 5.425680 5.968475 6.098252 4.019705 2.843401 1.089648 8.716012 4.753415 9.405588 8.921752 5.658039 6.147471 6.438161 5.074689 6.742306 4.994118 2.904540 1.790020 1.789299 0.000000 0.4433187 0.2186941 0.2174535 1 -1420.81619715 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= 2.52D-14 1.00D-09 XBig12= 1.66D+02 4.09D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 4.48D+01 1.77D+00. 105 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 3.57D-01 7.80D-02. 105 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 2.10D-03 5.00D-03. 105 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 4.55D-06 1.76D-04. 92 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 6.24D-09 6.87D-06. 26 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 6.23D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 2.52D-14 1.00D-09 XBig12= 5.86D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 646 with 108 vectors. Isotropic polarizability for W= 0.000000 211.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20818.200S 2021-10-11T18:43:25.000 -19.07200 -14.49932 -14.49806 -14.46756 -14.38270 -10.31197 -10.28804 -10.28585 -10.27526 -10.26742 -10.26421 -10.25947 -10.25833 -10.23696 -10.21801 -10.19672 -8.12786 -6.09223 -6.09090 -6.09050 -1.18951 -1.10939 -1.06311 -1.01348 -1.00914 -1.00818 -0.98827 -0.91995 -0.88479 -0.86395 -0.81480 -0.78213 -0.74435 -0.73101 -0.70483 -0.68830 -0.66159 -0.64006 -0.59598 -0.57710 -0.55908 -0.55384 -0.53984 -0.52598 -0.52430 -0.50780 -0.49879 -0.49619 -0.48419 -0.47609 -0.46560 -0.46084 -0.45916 -0.44241 -0.44054 -0.43777 -0.41796 -0.41319 -0.40344 -0.39950 -0.39349 -0.39221 -0.38962 -0.38081 -0.37084 -0.35874 -0.34991 -0.34228 -0.32883 -0.32509 -0.31579 -0.30696 -0.28140 -0.26921 -0.23268 -0.21853 -0.21412 -0.07826 -0.02059 -0.00395 0.02142 0.03118 0.04780 0.05405 0.06849 0.07839 0.08762 0.10070 0.10674 0.11426 0.12144 0.12753 0.13352 0.13837 0.14063 0.14611 0.15329 0.15785 0.16159 0.17086 0.17478 0.18363 0.18980 0.19489 0.20508 0.20709 0.22975 0.24185 0.25134 0.25248 0.28547 0.29179 0.31552 0.32569 0.33975 0.35084 0.38156 0.39002 0.40411 0.41522 0.43412 0.44777 0.45446 0.46761 0.48287 0.49026 0.49365 0.50161 0.50375 0.51689 0.52361 0.52913 0.53517 0.55170 0.56453 0.56526 0.57822 0.59658 0.60635 0.61427 0.62095 0.63075 0.64166 0.64466 0.65485 0.67612 0.68393 0.69625 0.70791 0.71302 0.72757 0.72944 0.74783 0.74913 0.76080 0.76554 0.77180 0.77965 0.78766 0.79697 0.80876 0.80951 0.81924 0.82203 0.82500 0.84052 0.84724 0.85063 0.85913 0.86946 0.87644 0.88215 0.89110 0.89841 0.89969 0.90122 0.90833 0.91973 0.93641 0.94516 0.95582 0.96823 0.97293 0.98549 1.00262 1.01237 1.02309 1.03468 1.03635 1.05094 1.06317 1.07238 1.08837 1.10628 1.10972 1.13093 1.14362 1.15159 1.15475 1.18114 1.18303 1.19293 1.20216 1.22248 1.23645 1.25023 1.25429 1.26374 1.27743 1.29572 1.31496 1.33268 1.33786 1.38434 1.39419 1.41423 1.43989 1.45600 1.48646 1.49035 1.51960 1.52686 1.55560 1.56724 1.59396 1.62043 1.63430 1.64170 1.65701 1.66903 1.68463 1.69556 1.71028 1.71908 1.73096 1.73953 1.74938 1.75503 1.77580 1.77975 1.78517 1.79574 1.80061 1.80663 1.80953 1.82360 1.83970 1.84390 1.85303 1.86008 1.87008 1.87752 1.88069 1.89227 1.89723 1.91463 1.91580 1.91978 1.93077 1.93947 1.95756 1.97275 1.97859 1.98776 1.99698 2.00328 2.00539 2.02141 2.02302 2.03902 2.04516 2.05425 2.05860 2.07840 2.09671 2.11297 2.11597 2.12131 2.12949 2.13851 2.14388 2.15154 2.17490 2.17971 2.18836 2.20362 2.21231 2.22091 2.23535 2.25541 2.27704 2.28372 2.29533 2.31130 2.32298 2.35569 2.35806 2.36557 2.37972 2.38999 2.41062 2.42357 2.43356 2.44167 2.46959 2.48806 2.51127 2.51784 2.52634 2.53992 2.55195 2.55927 2.56581 2.57920 2.59310 2.61254 2.63789 2.64048 2.65732 2.67910 2.68698 2.69847 2.71792 2.72442 2.74309 2.75118 2.75820 2.76514 2.77614 2.80492 2.81493 2.82499 2.83859 2.85048 2.88012 2.88662 2.90885 2.91310 2.93440 2.95910 2.96931 2.97667 2.97961 3.03109 3.04026 3.07074 3.14696 3.15227 3.18167 3.20014 3.22095 3.25897 3.27940 3.32581 3.33440 3.38271 3.40167 3.42339 3.44351 3.45443 3.48176 3.49436 3.57995 3.68910 3.84335 3.92796 3.96156 4.01901 4.03703 4.05750 4.15598 4.17308 4.22077 4.37968 4.39112 4.45173 4.47794 4.52297 4.53613 4.59900 4.65859 4.74009 4.84172 4.87537 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 N C C C C C C C C C C C H H H H H H H H H H H H H H 1.150619 -0.548453 -0.578917 -0.513612 -0.636427 -0.639416 -0.407753 -0.242232 0.001916 -0.216663 -0.238884 -0.110827 -0.024317 -0.293964 0.560465 -0.049295 -0.329907 0.554078 0.117981 0.128957 -0.188707 0.183294 0.143581 0.172265 0.175043 0.184555 0.192208 0.133677 0.144461 0.156450 0.223304 0.220290 0.194216 0.188461 0.193554 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N N N N C C C C C C C C C C C 1.150619 -0.548453 -0.578917 -0.513612 -0.636427 -0.639416 -0.407753 -0.242232 0.001916 -0.216663 -0.238884 0.072467 0.119264 0.053345 0.560465 0.327468 0.104680 0.554078 0.341285 0.349247 0.387523 0.00000 246.052 5.469 207.060 22.442 -9.772 182.083 285.784 -5.877 255.790 25.322 -11.714 224.808 -0.8445 -0.0025 -0.0021 -0.0021 3.5932 12.8765 30.8450 40.6361 48.4264 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 30.2864 39.2373 48.2176 57.3880 74.7039 77.4089 88.9888 119.8508 144.3627 169.0269 202.0539 219.0234 230.1982 239.8702 246.2201 260.5397 284.3284 298.1375 314.2549 330.8698 352.3540 395.5769 430.0779 439.1561 457.0700 509.3477 539.4999 546.6735 564.4967 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