Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 18-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 (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 324.0686999999998 1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6967,-.0232,-.9471;2.8752,2.3831,-.2449;3.0271,-2.4174,.0919;-3.6433,.8983,-.5532;-3.522,-1.4997,-.348;-2.1287,2.2778,.6414;-5.1304,-.4878,-1.7246;-.8366,-.0047,1.8112;.4983,-.0091,1.1463;-2.0029,-.1089,.8492;1.1605,-1.2156,.9198;1.0843,1.1933,.7506;2.3327,1.1893,.1283;2.4089,-1.2197,.2976;2.9951,-.0173,-.0982;-2.6044,.9869,.3033;-2.487,-1.3375,.5021;-4.045,-.3566,-.8311;2.5672,2.852,-1.5556;2.7545,-3.0832,-1.139;-.8901,-.8489,2.5147;-.934,.8632,2.4741;.7096,-2.1562,1.2268;.5855,2.1405,.9348;-2.0673,-2.2593,.8901;-1.7959,2.4472,1.5812;-2.5958,3.0519,.1833;1.5172,3.1572,-1.6064;2.7675,2.0884,-2.3134;3.1939,3.7236,-1.7636;2.9085,-2.4214,-1.9969;1.7264,-3.4589,-1.1414;3.4365,-3.9335,-1.2267;-5.4687,-1.4096,-1.9636;-5.5571,.3417,-2.1134;-3.8788,-2.4093,-.6038; g16 Output=mol.log NProcShared=16 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 36 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9016 1.3634 1.4257 1.3634 1.4257 1.3494 1.3466 1.3491 1.3467 1.01 1.4167 1.0113 1.0135 1.412 1.0106 1.0106 1.4913 1.5154 1.1002 1.0964 1.3948 1.3949 1.364 1.3654 1.3949 1.0873 1.3949 1.0862 1.395 1.395 1.0846 1.0946 1.0943 1.0935 1.0944 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 16 17 17 18 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 20 18 18 36 36 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 116.9797 116.9865 114.9517 114.9556 122.604 122.4404 119.0076 115.6787 116.344 119.4554 119.4561 121.0885 113.9325 109.0472 110.5733 108.4045 111.7068 102.5014 119.9945 119.9979 120.0075 122.5607 119.743 117.6963 119.9928 120.3676 119.6396 120.004 120.7069 119.2827 118.4069 121.6005 119.9926 118.4037 121.5887 120.0076 120.0046 119.9999 119.9954 118.0241 122.738 119.2379 122.7077 114.8397 122.4526 126.9508 116.519 116.5303 109.9735 111.5675 108.2529 109.7549 108.5835 108.6375 111.5603 109.9842 108.2467 109.7556 108.6377 108.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 36 36 17 17 36 36 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 10 25 4 7 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 13 -90.0015 90.0048 70.4832 -51.5468 -171.0327 89.9636 -90.0154 51.5019 -70.5317 170.9798 -179.9828 0.0022 0.0036 -179.9878 -0.0056 179.9945 179.9942 -0.0058 -0.002 179.9894 179.9982 -0.0104 144.234 -35.7516 -1.8256 178.1888 -179.9525 0.0552 -0.0505 179.9572 -90.0019 89.9776 31.2403 -148.7802 143.2144 -36.8061 -90.0247 90.0082 148.3764 -31.5906 36.1664 -143.8007 179.9838 -0.0859 0.0042 179.9345 -179.9799 0.9452 -0.0004 -179.0753 -179.9767 0.0081 -0.009 179.9758 179.9795 -0.0206 0.0108 -179.9892 -179.9836 -0.0042 0.0856 -179.935 -179.9973 -0.0035 -0.9092 179.0846 -0.0291 179.997 179.9774 0.0035 0.0051 179.979 -179.9735 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 36 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00276 0.00428 0.00503 0.00680 0.00737 0.01318 0.01356 0.01504 0.01604 0.01678 0.01710 0.01994 0.02101 0.02156 0.02165 0.02177 0.02191 0.02207 0.02267 0.02317 0.02414 0.02525 0.02598 0.03462 0.03614 0.04297 0.05324 0.06326 0.10140 0.10160 0.10459 0.10660 0.10672 0.13717 0.14283 0.14898 0.15292 0.15878 0.15986 0.15995 0.16008 0.16014 0.16040 0.16069 0.16163 0.16179 0.16207 0.16447 0.18222 0.21137 0.22473 0.23107 0.23343 0.23633 0.23746 0.24702 0.24878 0.24951 0.25035 0.25149 0.25331 0.26241 0.27472 0.29817 0.31295 0.32665 0.33622 0.34038 0.34105 0.34285 0.34314 0.34395 0.34410 0.34421 0.34564 0.35168 0.35371 0.35773 0.39346 0.41884 0.43060 0.43625 0.44810 0.45542 0.45652 0.45742 0.45960 0.46035 0.46269 0.46461 0.46993 0.48150 0.48938 0.50017 0.51192 0.52672 0.52983 0.53257 0.55394 0.56763 0.59466 -3.28840765e-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 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 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 3.59737 2.59096 2.71993 2.59174 2.71946 2.53861 2.50778 2.58584 2.58266 1.91434 2.52378 1.90549 1.90871 2.52642 1.90458 1.90579 2.88015 2.85610 2.07011 2.07176 2.64424 2.64188 2.73455 2.56997 2.63636 2.05066 2.64356 2.05209 2.64580 2.65226 2.04599 2.07008 2.06807 2.06094 2.06827 2.07004 2.06102 2.00281 2.00186 2.07809 2.10095 2.07684 2.10535 2.13202 2.07278 2.06667 2.14901 2.05994 2.07165 2.00420 1.90546 1.90298 1.88679 1.90958 1.84845 2.10910 2.09762 2.07629 2.14262 2.12857 2.01154 2.10999 2.11330 2.05983 2.11194 2.11255 2.05847 2.07958 2.11935 2.08324 2.08167 2.11412 2.08639 2.09285 2.09145 2.09847 2.03309 2.13849 2.11154 2.11774 2.01610 2.14933 2.11955 2.08440 2.07923 1.93212 1.93571 1.85306 1.91653 1.91343 1.91197 1.93574 1.93247 1.85320 1.91624 1.91165 1.91350 -1.71031 1.47999 1.05170 -1.08028 3.12720 1.69819 -1.49182 1.08089 -1.05099 -3.12687 -3.13274 -0.00305 0.00215 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.59737 2.59096 2.71993 2.59174 2.71946 2.53861 2.50778 2.58584 2.58266 1.91434 2.52378 1.90549 1.90871 2.52642 1.90458 1.90579 2.88015 2.85610 2.07011 2.07176 2.64424 2.64188 2.73455 2.56997 2.63636 2.05066 2.64357 2.05209 2.64580 2.65226 2.04599 2.07008 2.06807 2.06094 2.06827 2.07004 2.06102 2.00281 2.00186 2.07809 2.10095 2.07684 2.10535 2.13202 2.07278 2.06667 2.14901 2.05994 2.07165 2.00420 1.90546 1.90298 1.88679 1.90958 1.84845 2.10910 2.09762 2.07629 2.14262 2.12857 2.01154 2.10999 2.11330 2.05983 2.11194 2.11255 2.05847 2.07958 2.11935 2.08324 2.08167 2.11412 2.08639 2.09285 2.09145 2.09847 2.03309 2.13849 2.11154 2.11774 2.01610 2.14934 2.11955 2.08440 2.07923 1.93212 1.93571 1.85306 1.91653 1.91343 1.91197 1.93574 1.93247 1.85320 1.91625 1.91165 1.91350 -1.71032 1.47999 1.05170 -1.08028 3.12721 1.69820 -1.49181 1.08089 -1.05100 -3.12687 -3.13274 -0.00305 0.00215 3.14063 -0.00355 3.13315 -3.13497 0.00173 0.00109 -3.13741 3.13234 -0.00615 -3.01742 0.13588 -0.04241 3.11089 3.09070 -0.05393 0.02745 -3.11718 -0.86228 2.29928 1.25941 -1.86222 -3.01187 0.14969 -1.11694 2.05886 3.03442 -0.07297 1.02911 -2.07828 -3.11108 0.01782 0.01079 3.13968 3.11310 -0.00510 -0.00889 -3.12709 -3.10882 0.02034 0.00068 3.12985 3.11239 -0.02394 0.00259 -3.13373 3.08726 -0.00670 -0.04202 -3.13597 -3.09097 0.00294 0.02794 3.12184 -0.01647 3.09407 -3.10925 0.00129 0.01809 -3.09248 3.11113 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.132154e-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 R37 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 36 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9036 1.3711 1.4393 1.3715 1.4391 1.3434 1.3271 1.3684 1.3667 1.013 1.3355 1.0083 1.01 1.3369 1.0079 1.0085 1.5241 1.5114 1.0955 1.0963 1.3993 1.398 1.4471 1.36 1.3951 1.0852 1.3989 1.0859 1.4001 1.4035 1.0827 1.0954 1.0944 1.0906 1.0945 1.0954 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 16 17 17 18 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 20 18 18 36 36 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.7524 114.6979 119.0659 120.3757 118.9942 120.6275 122.1556 118.7615 118.4115 123.1292 118.0259 118.6966 114.8319 109.175 109.0328 108.105 109.4111 105.9087 120.8425 120.1848 118.9629 122.7631 121.9578 115.2526 120.8935 121.0831 118.0195 121.0054 121.0401 117.9415 119.1511 121.4297 119.361 119.2709 121.1301 119.5413 119.9115 119.8313 120.2333 116.4875 122.5265 120.9824 121.3376 115.514 123.1478 121.4413 119.4272 119.1312 110.7023 110.908 106.1724 109.8091 109.6314 109.5478 110.91 110.7226 106.1808 109.7927 109.5298 109.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 36 36 17 17 36 36 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 10 25 4 7 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 -97.9937 84.7972 60.2578 -61.8956 179.1756 97.2994 -85.4749 61.9305 -60.2174 -179.1562 -179.4926 -0.1746 0.1233 179.9451 -0.2036 179.5163 -179.621 0.0989 0.0622 -179.7601 179.47 -0.3523 -172.8853 7.7854 -2.4298 178.2409 177.0834 -3.0907 1.5733 -178.6007 -49.4054 131.7388 72.1585 -106.6973 -172.5674 8.5768 -63.9959 117.9638 173.8594 -4.181 58.9635 -119.0768 -178.2516 1.0207 0.618 179.8903 178.3677 -0.292 -0.5096 -179.1692 -178.1226 1.1654 0.0391 179.3271 178.3267 -1.3714 0.1486 -179.5495 176.8867 -0.3837 -2.4074 -179.6778 -177.0993 0.1683 1.6007 178.8683 -0.9435 177.2773 -178.1469 0.0739 1.0364 -177.1858 178.2548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.0686999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6967,-.0232,-.9471;2.8752,2.3831,-.2449;3.0271,-2.4174,.0919;-3.6433,.8983,-.5532;-3.522,-1.4997,-.348;-2.1287,2.2778,.6414;-5.1304,-.4878,-1.7246;-.8366,-.0047,1.8112;.4983,-.0091,1.1463;-2.0029,-.1089,.8492;1.1605,-1.2156,.9198;1.0843,1.1933,.7506;2.3327,1.1893,.1283;2.4089,-1.2197,.2976;2.9951,-.0173,-.0982;-2.6044,.9869,.3033;-2.487,-1.3375,.5021;-4.045,-.3566,-.8311;2.5672,2.852,-1.5556;2.7545,-3.0832,-1.139;-.8901,-.8489,2.5147;-.934,.8632,2.4741;.7096,-2.1562,1.2268;.5855,2.1405,.9348;-2.0673,-2.2593,.8901;-1.7959,2.4472,1.5812;-2.5958,3.0519,.1833;1.5172,3.1572,-1.6064;2.7675,2.0884,-2.3134;3.1939,3.7236,-1.7636;2.9085,-2.4214,-1.9969;1.7264,-3.4589,-1.1414;3.4365,-3.9335,-1.2267;-5.4687,-1.4096,-1.9636;-5.5571,.3417,-2.1134;-3.8788,-2.4093,-.6038; 0.000000 3.098585 0.000000 3.098270 4.814697 0.000000 8.399995 6.692572 7.476915 0.000000 8.371738 7.484045 6.627699 2.409818 0.000000 7.375908 5.082876 6.994936 2.371519 4.146047 0.000000 9.868751 8.632567 8.577169 2.346256 2.346470 4.717701 0.000000 6.182715 4.868942 4.868808 3.779333 3.756134 2.871891 5.583188 0.000000 4.691384 3.647974 3.647807 4.567770 4.540664 3.519370 6.336678 1.491331 0.000000 6.936763 5.585963 5.586016 2.381615 2.382284 2.399030 4.068079 1.515440 2.520760 0.000000 4.172750 4.152995 2.369375 5.451128 4.859407 4.806265 6.862796 2.499856 1.394795 3.352144 0.000000 4.172708 2.369381 4.152772 4.912954 5.447676 3.392850 6.897478 2.499987 1.394898 3.352052 2.416037 0.000000 2.866206 1.363357 3.673119 6.021769 6.460270 4.620843 7.870436 3.781832 2.416094 4.582843 2.789994 1.394911 0.000000 2.866168 3.673134 1.363440 6.468300 5.972502 5.739383 7.840026 3.781598 2.415830 4.582807 1.394866 2.789685 2.416144 0.000000 1.901607 2.407866 2.407829 6.716674 6.688236 5.662845 8.300018 4.281109 2.789777 5.087825 2.416196 2.416024 1.394977 1.395010 0.000000 7.475952 5.681189 6.583900 1.349354 2.729352 1.416695 3.559185 2.526292 3.365919 1.364033 4.405173 3.721449 4.944345 5.477435 5.702983 0.000000 7.445342 6.569175 5.633804 2.729375 1.349149 3.635681 3.559178 2.492773 3.330414 1.365390 3.673362 4.384163 5.454718 4.901585 5.670689 2.335838 0.000000 8.748825 7.465839 7.423842 1.346613 1.346697 3.574986 1.411966 4.171260 4.967136 2.656113 5.558845 5.586921 6.632142 6.608459 7.086274 2.273144 2.273093 0.000000 3.629300 1.425716 5.540067 6.587265 7.581157 5.216128 8.392608 5.575117 4.445954 5.952798 4.965056 3.204503 2.378041 4.476399 3.246536 5.803409 6.879751 7.385202 0.000000 3.629403 5.540254 1.425733 7.558264 6.521319 7.466980 8.321699 5.574661 4.445574 5.952500 3.204282 4.964736 4.476407 2.378212 3.246675 6.882133 5.763159 7.332281 5.952750 0.000000 6.624060 5.677913 4.865656 4.477145 3.942777 3.849628 6.006846 1.100204 2.122602 2.135372 2.623573 3.343783 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0.000000 0.5633578 0.1260308 0.1150843 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 35 8 8 7 7 7 7 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 1 1 1 1 0.000159557 -0.000118564 -0.000827169 0.013831937 0.005803939 0.006037445 0.014123979 -0.003948878 0.006676486 0.009011956 -0.023592673 0.005125644 0.009317856 0.020152576 0.006464609 -0.020750141 -0.036800080 -0.020699657 0.042741103 -0.000452801 0.035650193 -0.009660366 -0.008728409 0.018776638 0.007156530 0.003440130 -0.001256265 0.024048799 -0.041643167 0.027263177 -0.000643179 0.003952818 -0.000580872 0.002424046 -0.003206487 0.000865127 -0.008416074 0.006501958 -0.003958512 -0.008173159 -0.008246802 -0.002974868 0.003475654 0.000053889 -0.002156198 -0.012871575 0.083879315 -0.006221316 0.012714818 -0.019422851 0.012435617 -0.069520314 0.024578582 -0.062827404 -0.004524742 0.000673495 -0.005565006 -0.004338913 -0.001696978 -0.005447669 -0.000735281 0.000437615 -0.004434566 -0.001238287 0.000759907 -0.004060019 0.003083864 0.000332279 -0.000917029 0.002241293 -0.001116626 -0.001875580 0.000528455 0.001780419 0.000942004 0.000691632 -0.000809818 -0.003327534 -0.002142833 -0.001682397 0.003977886 -0.001524241 -0.000557379 -0.001961473 0.000162494 -0.001081844 0.000087158 0.000688681 -0.001613640 0.003675872 0.000072775 0.001021141 -0.000028676 -0.001553998 0.000142999 -0.002037075 0.000534342 0.002174475 0.003412455 -0.002858015 0.004417829 -0.002120189 0.001974393 -0.002341213 0.001754829 -0.000033046 -0.003042759 0.000131940 0.083879315 0.016278758 5 -3446.07672554 PT187346.400S 2021-09-19T06:40:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O N N N N 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 H H H H -0.116368 -0.539875 -0.540123 -0.544204 -0.514614 -0.638856 -0.633789 -0.374181 0.124175 0.125795 -0.132112 -0.121635 0.297990 0.300621 0.007828 0.483278 0.148925 0.742713 -0.085244 -0.085121 0.153720 0.143185 0.115536 0.110038 0.194423 0.316165 0.312633 0.118725 0.120327 0.134457 0.120510 0.118400 0.134630 0.321349 0.327523 0.353173 1.00000 -19.17706 -19.17666 -14.43445 -14.39125 -14.38859 -14.35776 -10.35102 -10.31652 -10.28040 -10.26629 -10.26612 -10.25194 -10.23716 -10.23708 -10.23559 -10.22218 -10.22079 -10.20478 -10.20325 -8.59586 -6.54971 -6.53692 -6.53620 -2.66536 -2.66181 -2.66126 -2.65105 -2.65103 -1.06416 -1.06263 -1.06157 -0.98840 -0.95711 -0.90789 -0.87971 -0.84156 -0.81308 -0.76718 -0.76346 -0.71951 -0.70228 -0.69676 -0.69471 -0.67806 -0.61570 -0.61153 -0.60689 -0.59317 -0.57469 -0.54489 -0.53092 -0.52392 -0.51316 -0.50016 -0.49549 -0.49046 -0.48807 -0.47300 -0.46077 -0.45848 -0.45009 -0.44375 -0.43763 -0.42803 -0.41223 -0.40486 -0.39190 -0.39003 -0.37494 -0.36785 -0.35857 -0.34928 -0.32277 -0.31244 -0.29385 -0.28888 -0.28370 -0.28189 -0.26554 -0.25407 -0.24563 -0.06014 -0.03120 -0.02410 -0.01689 -0.00041 0.05432 0.07604 0.08569 0.09373 0.10132 0.11113 0.11480 0.11705 0.12260 0.12660 0.13149 0.14121 0.14626 0.15238 0.15801 0.16516 0.16753 0.16870 0.16971 0.17741 0.20522 0.20863 0.24037 0.24382 0.25640 0.25996 0.27972 0.28343 0.28934 0.29759 0.30275 0.32912 0.35478 0.37003 0.37662 0.39142 0.40112 0.41755 0.42358 0.44241 0.44599 0.45509 0.46940 0.47379 0.48117 0.48877 0.49944 0.50695 0.51566 0.52639 0.52685 0.52906 0.53216 0.53750 0.54208 0.54269 0.55540 0.56862 0.57774 0.58481 0.59392 0.60222 0.60978 0.62720 0.62937 0.63357 0.63779 0.64261 0.64951 0.65531 0.66302 0.67290 0.68958 0.70092 0.71149 0.72819 0.73580 0.75125 0.75246 0.77182 0.78878 0.79743 0.80274 0.80875 0.81490 0.81986 0.82691 0.83008 0.83306 0.84127 0.85204 0.85714 0.85967 0.86139 0.87313 0.88054 0.88278 0.89273 0.90730 0.91250 0.91998 0.93550 0.94095 0.94698 0.95396 0.96594 1.00513 1.01761 1.02802 1.05036 1.06455 1.07376 1.07618 1.08301 1.10710 1.11310 1.12597 1.13880 1.16746 1.17901 1.19766 1.20734 1.22423 1.23407 1.25633 1.27101 1.28605 1.29593 1.30943 1.31275 1.31853 1.33303 1.33870 1.36360 1.37281 1.37633 1.38050 1.38818 1.39529 1.40100 1.40920 1.44439 1.44790 1.48553 1.51765 1.53023 1.53483 1.56404 1.57231 1.57753 1.59982 1.62382 1.66924 1.68132 1.68764 1.69685 1.73710 1.74073 1.74773 1.77231 1.78388 1.79515 1.80942 1.81615 1.82079 1.85928 1.88045 1.89195 1.89549 1.89973 1.91043 1.91262 1.93080 1.93635 1.94501 1.94655 1.94938 1.95531 1.97022 1.97351 1.98205 2.00158 2.01241 2.02448 2.03037 2.03302 2.03574 2.03792 2.04755 2.05628 2.06277 2.07398 2.08159 2.09305 2.09888 2.11708 2.15050 2.16745 2.18876 2.19364 2.20882 2.21464 2.24347 2.26433 2.27080 2.28221 2.28773 2.29239 2.29757 2.30682 2.32711 2.34290 2.36030 2.39454 2.41228 2.43840 2.45651 2.46326 2.48254 2.49076 2.49748 2.50530 2.50808 2.52408 2.53270 2.53926 2.54056 2.54834 2.55881 2.57961 2.59600 2.60679 2.61862 2.62207 2.63726 2.64187 2.64418 2.65566 2.65821 2.69586 2.70306 2.73137 2.73748 2.74983 2.75302 2.76225 2.79163 2.81383 2.81998 2.83243 2.83813 2.84467 2.86597 2.87225 2.88411 2.91372 2.95929 2.97030 2.99634 3.01480 3.02097 3.06173 3.08898 3.15974 3.18833 3.19648 3.20149 3.20826 3.24070 3.26453 3.29761 3.35475 3.37958 3.38464 3.40803 3.41403 3.43330 3.43608 3.46149 3.59489 3.65778 3.66490 3.75340 3.96786 4.04525 4.05968 4.08044 4.11575 4.14672 4.17933 4.19906 4.30323 4.33102 4.35085 4.41552 4.42165 4.42584 4.44104 4.55094 4.57842 4.73381 4.83913 8.65435 73.88663 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 36 Br O O N N N N 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 H H H H -0.108292 -0.543552 -0.543257 -0.574946 -0.548808 -0.616664 -0.623551 -0.325510 0.077321 0.094856 -0.121301 -0.156072 0.311762 0.306016 0.006827 0.523407 0.126166 0.775377 -0.089429 -0.089376 0.160548 0.149946 0.113625 0.119955 0.189564 0.312296 0.319325 0.121298 0.123787 0.135383 0.123429 0.121351 0.135144 0.327523 0.328600 0.337254 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.9103 -2.9982 -1.5495 19.2091 -56.9278 -99.5023 -109.0839 35.3084 -5.8034 -4.1822 31.5769 -10.9976 -20.5793 35.3084 -5.8034 -4.1822 -617.5774 32.7200 31.6958 -120.3458 -144.1887 -59.8992 -95.5590 -7.8936 -5.5903 4.1380 -5693.4598 -1504.9496 -848.8649 542.4459 407.8526 -180.2556 -151.2949 209.2427 -128.8037 -1168.7689 -1234.2172 -366.9076 -45.1121 -5.3806 -120.2578 0 -3446.0767255 2.31E-9 3.772E-6 23.4766576,-8.1764668,-15.3001908,26.2509482,-4.3146867,-3.1093984 C01 [X(C13H16Br1N4O2)] -8.7773532 -0.9946723 -0.278803 0.000000927 -0.000004163 0.000007792 0.000000767 -0.000003692 0.000007240 -0.000001608 -0.000002248 0.000003201 0.000001547 0.000003748 -0.000005345 -0.000002625 0.000002887 -0.000007329 0.000002542 0.000001917 -0.000001569 0.000000537 0.000005381 -0.000009223 -0.000002716 -0.000000173 -0.000001082 -0.000001799 -0.000001134 0.000001059 -0.000001786 0.000001159 -0.000002921 -0.000001798 -0.000001333 0.000001130 -0.000001128 -0.000002191 0.000003404 0.000000614 -0.000003089 0.000004730 -0.000001201 -0.000002049 0.000003096 -0.000000088 -0.000002727 0.000004940 0.000000729 0.000002243 -0.000003756 -0.000003186 0.000001864 -0.000004952 -0.000000056 0.000003949 -0.000006795 0.000003686 -0.000003060 0.000007310 0.000000848 -0.000001212 0.000002261 -0.000004743 -0.000000818 -0.000001307 -0.000002141 -0.000000399 -0.000000744 -0.000002619 -0.000000656 -0.000000512 -0.000000567 -0.000001975 0.000003095 -0.000005417 0.000001031 -0.000004985 0.000002171 0.000000838 -0.000000311 0.000004306 0.000002520 -0.000001910 0.000004353 -0.000002104 0.000006202 0.000004477 -0.000002959 0.000007781 0.000004044 -0.000003907 0.000009102 0.000002281 -0.000001554 0.000004034 0.000001315 -0.000000149 0.000001049 0.000000266 -0.000001410 0.000002640 -0.000000466 0.000005759 -0.000010212 0.000002459 0.000006061 -0.000008999 -0.000003926 0.000003646 -0.000008111 324.0686999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6984,-.1983,-.8165;3.4298,2.2635,.5804;2.4556,-2.3216,-.5922;-3.5486,.0759,-1.036;-3.9699,-1.5739,.5832;-1.8035,1.5222,-.809;-5.329,-1.3569,-1.2983;-.9466,.3529,1.7662;.4171,.2243,1.0978;-2.1102,-.1327,.933;.8143,-.9788,.5038;1.3016,1.3069,1.0914;2.5705,1.1973,.5126;2.0763,-1.1087,-.0765;2.9562,-.0153,-.0714;-2.4911,.4882,-.3174;-2.8991,-1.1664,1.3313;-4.2743,-.9414,-.5895;3.4617,3.0878,-.5991;2.2735,-2.4542,-2.0135;-.9416,-.2111,2.7053;-1.1105,1.4002,2.0456;.1559,-1.8413,.4907;1.0334,2.2519,1.5543;-2.7349,-1.7169,2.2491;-.9372,1.8346,-.3983;-2.0823,1.9128,-1.6977;2.4725,3.5128,-.8014;3.8038,2.5151,-1.4666;4.1695,3.8906,-.3896;2.8826,-1.7238,-2.5552;1.2189,-2.3299,-2.2825;2.6005,-3.4628,-2.2691;-5.8925,-2.1497,-1.034;-5.5258,-.8925,-2.1716;-4.5372,-2.3442,.9165; 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 0 324.0686999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6984,-.1983,-.8165;3.4298,2.2635,.5804;2.4556,-2.3216,-.5922;-3.5486,.0759,-1.036;-3.9699,-1.5739,.5832;-1.8035,1.5222,-.809;-5.329,-1.3569,-1.2983;-.9466,.3529,1.7662;.4171,.2243,1.0978;-2.1102,-.1327,.933;.8143,-.9788,.5038;1.3016,1.3069,1.0914;2.5705,1.1973,.5126;2.0763,-1.1087,-.0765;2.9562,-.0153,-.0714;-2.4911,.4882,-.3174;-2.8991,-1.1664,1.3313;-4.2743,-.9414,-.5895;3.4617,3.0878,-.5991;2.2735,-2.4542,-2.0135;-.9416,-.2111,2.7053;-1.1105,1.4002,2.0456;.1559,-1.8413,.4907;1.0334,2.2519,1.5543;-2.7349,-1.7169,2.2491;-.9372,1.8346,-.3983;-2.0823,1.9128,-1.6977;2.4725,3.5128,-.8014;3.8038,2.5151,-1.4666;4.1695,3.8906,-.3896;2.8826,-1.7238,-2.5552;1.2189,-2.3299,-2.2825;2.6005,-3.4628,-2.2691;-5.8925,-2.1497,-1.034;-5.5258,-.8925,-2.1716;-4.5372,-2.3442,.9165; 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 R37 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 36 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9036 1.3711 1.4393 1.3715 1.4391 1.3434 1.3271 1.3684 1.3667 1.013 1.3355 1.0083 1.01 1.3369 1.0079 1.0085 1.5241 1.5114 1.0955 1.0963 1.3993 1.398 1.4471 1.36 1.3951 1.0852 1.3989 1.0859 1.4001 1.4035 1.0827 1.0954 1.0944 1.0906 1.0945 1.0954 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 16 17 17 18 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 20 18 18 36 36 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.7524 114.6979 119.0659 120.3757 118.9942 120.6275 122.1556 118.7615 118.4115 123.1292 118.0259 118.6966 114.8319 109.175 109.0328 108.105 109.4111 105.9087 120.8425 120.1848 118.9629 122.7631 121.9578 115.2526 120.8935 121.0831 118.0195 121.0054 121.0401 117.9415 119.1511 121.4297 119.361 119.2709 121.1301 119.5413 119.9115 119.8313 120.2333 116.4875 122.5265 120.9824 121.3376 115.514 123.1478 121.4413 119.4272 119.1312 110.7023 110.908 106.1724 109.8091 109.6314 109.5478 110.91 110.7226 106.1808 109.7927 109.5298 109.6356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 36 36 17 17 36 36 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 10 25 4 7 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 13 -97.9937 84.7972 60.2578 -61.8956 179.1756 97.2994 -85.4749 61.9305 -60.2174 -179.1562 -179.4926 -0.1746 0.1233 179.9451 -0.2036 179.5163 -179.621 0.0989 0.0622 -179.7601 179.47 -0.3523 -172.8853 7.7854 -2.4298 178.2409 177.0834 -3.0907 1.5733 -178.6007 -49.4054 131.7388 72.1585 -106.6973 -172.5674 8.5768 -63.9959 117.9638 173.8594 -4.181 58.9635 -119.0768 -178.2516 1.0207 0.618 179.8903 178.3677 -0.292 -0.5096 -179.1692 -178.1226 1.1654 0.0391 179.3271 178.3267 -1.3714 0.1486 -179.5495 176.8867 -0.3837 -2.4074 -179.6778 -177.0993 0.1683 1.6007 178.8683 -0.9435 177.2773 -178.1469 0.0739 1.0364 -177.1858 178.2548 0.0326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00263 0.00396 0.00421 0.00430 0.00517 0.00725 0.00734 0.00925 0.01122 0.01275 0.01406 0.01563 0.01647 0.01725 0.01853 0.01977 0.02156 0.02378 0.02396 0.02500 0.02847 0.02883 0.02977 0.03750 0.03790 0.04308 0.05072 0.05115 0.08694 0.08698 0.08756 0.08761 0.08815 0.10805 0.10957 0.11159 0.11483 0.12094 0.12497 0.12563 0.12707 0.12752 0.12859 0.13422 0.14747 0.17332 0.17623 0.18073 0.18317 0.18645 0.18736 0.18927 0.19188 0.19819 0.19955 0.20203 0.20395 0.20884 0.21252 0.22015 0.23225 0.23288 0.23679 0.25447 0.25650 0.29052 0.31279 0.32277 0.33040 0.33272 0.33443 0.33549 0.34064 0.34504 0.34606 0.35060 0.35842 0.36217 0.36404 0.36587 0.37177 0.37423 0.38556 0.39678 0.40308 0.43213 0.45296 0.46021 0.46248 0.46490 0.46959 0.47183 0.48121 0.48208 0.48635 0.48781 0.49600 0.51863 0.55249 0.60333 0.62456 Angle between quadratic step and forces= 67.86 degrees. 1 2 0.00000831 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 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 3.59737 2.59096 2.71993 2.59174 2.71946 2.53861 2.50778 2.58584 2.58266 1.91434 2.52378 1.90549 1.90871 2.52642 1.90458 1.90579 2.88015 2.85610 2.07011 2.07176 2.64424 2.64188 2.73455 2.56997 2.63636 2.05066 2.64356 2.05209 2.64580 2.65226 2.04599 2.07008 2.06807 2.06094 2.06827 2.07004 2.06102 2.00281 2.00186 2.07809 2.10095 2.07684 2.10535 2.13202 2.07278 2.06667 2.14901 2.05994 2.07165 2.00420 1.90546 1.90298 1.88679 1.90958 1.84845 2.10910 2.09762 2.07629 2.14262 2.12857 2.01154 2.10999 2.11330 2.05983 2.11194 2.11255 2.05847 2.07958 2.11935 2.08324 2.08167 2.11412 2.08639 2.09285 2.09145 2.09847 2.03309 2.13849 2.11154 2.11774 2.01610 2.14933 2.11955 2.08440 2.07923 1.93212 1.93571 1.85306 1.91653 1.91343 1.91197 1.93574 1.93247 1.85320 1.91624 1.91165 1.91350 -1.71031 1.47999 1.05170 -1.08028 3.12720 1.69819 -1.49182 1.08089 -1.05099 -3.12687 -3.13274 -0.00305 0.00215 3.14063 -0.00355 3.13315 -3.13498 0.00173 0.00109 -3.13741 3.13234 -0.00615 -3.01742 0.13588 -0.04241 3.11089 3.09069 -0.05394 0.02746 -3.11717 -0.86229 2.29928 1.25940 -1.86222 -3.01187 0.14969 -1.11694 2.05886 3.03442 -0.07297 1.02911 -2.07828 -3.11108 0.01782 0.01079 3.13968 3.11310 -0.00510 -0.00889 -3.12709 -3.10883 0.02034 0.00068 3.12985 3.11239 -0.02394 0.00259 -3.13373 3.08726 -0.00670 -0.04202 -3.13597 -3.09097 0.00294 0.02794 3.12184 -0.01647 3.09407 -3.10925 0.00129 0.01809 -3.09248 3.11113 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 3.59737 2.59096 2.71993 2.59174 2.71946 2.53861 2.50779 2.58584 2.58266 1.91434 2.52378 1.90549 1.90871 2.52642 1.90458 1.90579 2.88014 2.85610 2.07011 2.07176 2.64424 2.64188 2.73455 2.56996 2.63636 2.05066 2.64357 2.05209 2.64580 2.65226 2.04599 2.07008 2.06807 2.06094 2.06827 2.07004 2.06102 2.00281 2.00186 2.07809 2.10095 2.07684 2.10535 2.13202 2.07278 2.06667 2.14901 2.05994 2.07165 2.00420 1.90546 1.90298 1.88679 1.90958 1.84845 2.10910 2.09762 2.07629 2.14262 2.12857 2.01154 2.10999 2.11330 2.05983 2.11194 2.11255 2.05847 2.07958 2.11935 2.08324 2.08167 2.11412 2.08639 2.09285 2.09145 2.09847 2.03309 2.13849 2.11154 2.11774 2.01610 2.14934 2.11955 2.08440 2.07923 1.93212 1.93571 1.85306 1.91653 1.91343 1.91197 1.93574 1.93247 1.85320 1.91625 1.91165 1.91350 -1.71033 1.47998 1.05170 -1.08028 3.12721 1.69821 -1.49180 1.08088 -1.05100 -3.12687 -3.13274 -0.00305 0.00215 3.14064 -0.00356 3.13315 -3.13497 0.00174 0.00109 -3.13741 3.13233 -0.00616 -3.01741 0.13589 -0.04241 3.11089 3.09069 -0.05394 0.02745 -3.11718 -0.86229 2.29927 1.25940 -1.86222 -3.01187 0.14969 -1.11694 2.05886 3.03442 -0.07297 1.02911 -2.07828 -3.11108 0.01782 0.01079 3.13968 3.11310 -0.00510 -0.00889 -3.12709 -3.10882 0.02034 0.00068 3.12985 3.11239 -0.02394 0.00259 -3.13373 3.08726 -0.00670 -0.04202 -3.13597 -3.09097 0.00294 0.02794 3.12184 -0.01646 3.09407 -3.10924 0.00129 0.01808 -3.09248 3.11113 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.046451e-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 R37 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 36 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9036 1.3711 1.4393 1.3715 1.4391 1.3434 1.3271 1.3684 1.3667 1.013 1.3355 1.0083 1.01 1.3369 1.0079 1.0085 1.5241 1.5114 1.0955 1.0963 1.3993 1.398 1.4471 1.36 1.3951 1.0852 1.3989 1.0859 1.4001 1.4035 1.0827 1.0954 1.0944 1.0906 1.0945 1.0954 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 16 17 17 18 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 20 18 18 36 36 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.7524 114.6979 119.0659 120.3757 118.9942 120.6275 122.1556 118.7615 118.4115 123.1292 118.0259 118.6966 114.8319 109.175 109.0328 108.105 109.4111 105.9087 120.8425 120.1848 118.9629 122.7631 121.9578 115.2526 120.8935 121.0831 118.0195 121.0054 121.0401 117.9415 119.1511 121.4297 119.361 119.2709 121.1301 119.5413 119.9115 119.8313 120.2333 116.4875 122.5265 120.9824 121.3376 115.514 123.1478 121.4413 119.4272 119.1312 110.7023 110.908 106.1724 109.8091 109.6314 109.5478 110.91 110.7226 106.1808 109.7927 109.5298 109.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 36 36 17 17 36 36 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 10 25 4 7 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 -97.9937 84.7972 60.2578 -61.8956 179.1756 97.2994 -85.4749 61.9305 -60.2174 -179.1562 -179.4926 -0.1746 0.1233 179.9451 -0.2036 179.5163 -179.621 0.0989 0.0622 -179.7601 179.47 -0.3523 -172.8853 7.7854 -2.4298 178.2409 177.0834 -3.0907 1.5733 -178.6007 -49.4054 131.7388 72.1585 -106.6973 -172.5674 8.5768 -63.9959 117.9638 173.8594 -4.181 58.9635 -119.0768 -178.2516 1.0207 0.618 179.8903 178.3677 -0.292 -0.5096 -179.1692 -178.1226 1.1654 0.0391 179.3271 178.3267 -1.3714 0.1486 -179.5495 176.8867 -0.3837 -2.4074 -179.6778 -177.0993 0.1683 1.6007 178.8683 -0.9435 177.2773 -178.1469 0.0739 1.0364 -177.1858 178.2548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 36 36 36 1.00e+00 60 F 0.000000 3.101802 0.000000 3.096643 4.831959 0.000000 8.254473 7.489743 6.480368 0.000000 8.887689 8.335550 6.574764 2.349687 0.000000 6.725686 5.465100 5.741232 2.277858 4.027064 0.000000 10.105635 9.661997 7.875850 2.300399 2.331126 4.578020 0.000000 6.232170 4.920316 4.928458 3.834007 3.775244 2.955250 5.614315 0.000000 4.708793 3.674590 3.673320 4.505711 4.769057 3.201754 6.423320 1.524107 0.000000 7.030101 6.046349 5.288090 2.447264 2.378574 2.422251 4.103373 1.511381 2.557719 0.000000 4.175959 4.166441 2.387116 4.745306 4.821722 3.851104 6.413320 2.543145 1.399271 3.074528 0.000000 4.176561 2.388596 4.163207 5.437405 6.028772 3.646832 7.534704 2.533772 1.398023 3.706527 2.409770 0.000000 2.870943 1.371075 3.690100 6.410814 7.103595 4.580797 8.497381 3.828091 2.434395 4.884126 2.796353 1.398914 0.000000 2.872608 3.692625 1.371488 5.827789 6.099847 4.744563 7.509518 3.830092 2.430817 4.415709 1.395100 2.792711 2.430850 0.000000 1.903647 2.417050 2.416840 6.576551 7.129432 5.055944 8.482343 4.329453 2.805635 5.166363 2.418053 2.416176 1.400099 1.403514 0.000000 7.239371 6.246157 5.695564 1.343372 2.692603 1.335526 3.524280 2.597186 3.244934 1.447059 3.708297 4.127870 5.177915 4.844433 5.475992 0.000000 7.954368 7.237619 5.805736 2.751275 1.368369 3.606952 3.585503 2.511899 3.603543 1.359967 3.809070 4.880648 6.014439 5.171029 6.130013 2.371200 0.000000 9.006321 8.425807 6.869970 1.327063 1.366683 3.496119 1.336925 4.277701 5.120077 2.766805 5.204872 6.242721 7.255362 6.373497 7.307997 2.301719 2.373095 0.000000 3.517849 1.439324 5.502212 7.642375 8.851963 5.496995 9.875256 5.701510 4.510928 6.615512 4.976135 3.270327 2.367284 4.450058 3.187957 6.501708 7.892019 8.722416 0.000000 3.521657 5.506569 1.439076 6.422930 6.818977 5.821052 7.714541 5.703965 4.505662 5.769594 3.262396 4.973009 4.450064 2.366698 3.191572 5.851090 6.293023 6.869542 5.841744 0.000000 6.649232 5.454172 5.183454 4.569083 3.941006 4.012227 6.049108 1.095457 2.149349 2.124457 2.918718 3.152955 4.373333 4.201382 4.789689 3.468008 2.575335 4.743074 6.417981 6.134786 0.000000 6.670080 4.848321 5.790259 4.146622 4.377262 2.940059 6.048128 1.096326 2.148171 2.141860 3.426597 2.595665 3.992573 4.577525 4.798272 2.884766 3.208912 4.736811 5.544975 6.541008 1.749384 0.000000 5.004237 5.251275 2.586857 4.441853 4.135532 4.103877 5.789631 2.767079 2.168737 2.872318 1.085163 3.403606 3.881198 2.132198 3.389973 3.617454 3.239602 4.647992 6.034209 3.336355 2.960783 3.811693 0.000000 5.005614 2.586767 5.248526 5.695520 6.372795 3.763711 7.851189 2.751631 2.167788 3.994354 3.404201 1.085919 2.135368 3.878232 3.388235 4.363004 5.215254 6.554787 3.351465 6.034433 3.360320 2.358572 4.319166 0.000000 8.182758 7.525402 5.948047 3.829875 2.078685 4.550951 4.409402 2.777612 3.876680 2.152203 4.023361 5.174655 6.297206 5.378257 6.377200 3.392450 1.082692 3.320954 8.342330 6.617971 2.385700 3.520902 3.385849 5.516695 0.000000 6.005610 4.495819 5.368654 3.212310 4.666700 1.008340 5.503086 2.623088 2.581682 2.649231 3.434555 2.740371 3.679595 4.224616 4.322876 2.057626 3.980764 4.345040 4.578296 5.595638 3.717155 2.488211 3.936650 2.805326 4.780488 0.000000 7.156238 5.974654 6.304386 2.441722 4.574116 1.010045 4.625134 3.965165 4.112537 3.332502 4.647397 4.426880 5.200584 5.389987 5.634646 2.025326 4.395921 3.765619 5.772644 6.176064 5.019924 3.901275 4.888003 4.516469 5.401670 1.733816 0.000000 4.327464 2.094372 5.838177 6.936876 8.324384 4.716602 9.210018 5.316733 4.318042 6.107281 4.962554 3.133570 2.664109 4.694718 3.635100 5.832590 7.436195 8.087303 1.095437 6.092076 6.149811 5.040413 5.975120 3.034809 7.985705 3.821613 4.910154 0.000000 2.930147 2.096081 5.096718 7.758364 9.019516 5.732333 9.921134 6.139430 4.826359 6.909741 5.002683 3.776764 2.678631 4.248379 3.011305 6.712218 8.143124 8.830223 1.094374 5.228262 6.881559 6.142366 6.009699 4.107350 8.629631 4.907260 5.921334 1.791693 0.000000 4.145023 2.033593 6.447536 8.633565 9.851744 6.439079 10.889640 6.583125 5.452962 7.574395 5.980507 4.134439 3.259562 5.428883 4.102364 7.479619 8.860021 9.730723 1.090605 6.818240 7.247470 6.325371 7.052562 4.037244 9.277792 5.505051 6.686414 1.786661 1.784871 0.000000 2.940597 5.101937 2.095971 6.848924 7.538530 5.962005 8.315402 6.135954 4.818516 6.295021 3.767021 4.998191 4.247530 2.678100 3.015522 6.227101 6.988835 7.463130 5.226168 1.094481 6.677227 6.846298 4.089793 6.009434 7.391716 5.648475 6.213776 5.537636 4.472315 6.153624 0.000000 4.335889 5.846719 2.094391 5.483723 5.975606 5.113248 6.692608 5.317806 4.312006 5.123486 3.122954 4.961495 4.699028 2.663233 3.642067 5.056390 5.601016 5.913546 6.100469 1.095417 5.833981 6.170329 3.009914 5.979005 6.045122 5.053943 5.407513 6.156491 5.551726 7.140329 1.791585 0.000000 4.143407 6.449626 2.033518 7.201038 7.407740 6.810105 8.261672 6.589769 5.449580 6.598012 4.129163 5.977432 5.427261 3.259424 4.103828 6.733740 6.962911 7.512803 6.814717 1.090642 6.918412 7.485811 4.027666 7.052054 7.206164 6.639083 7.152112 7.129419 6.150345 7.750244 1.784791 1.786721 0.000000 10.771393 10.439756 8.361540 3.232233 2.577485 5.500326 1.007862 6.210210 7.070464 4.716234 6.979771 8.259595 9.231290 8.093351 9.153260 4.363686 3.939868 2.067844 10.729450 8.230206 6.500235 6.704795 6.245298 8.604744 4.575679 6.390131 5.609091 10.103996 10.768721 11.753491 8.916210 7.222446 8.682275 0.000000 10.336922 9.886163 8.260665 2.477237 3.236314 4.641431 1.008503 6.166559 6.874111 4.677747 6.881958 7.880191 8.781875 7.888424 8.782029 3.814929 4.386919 2.017793 9.954370 7.955668 6.727833 6.521992 6.345851 8.172643 5.292534 5.624652 4.466726 9.233414 9.957357 10.956814 8.458111 6.897056 8.523666 1.734644 0.000000 9.638635 9.209567 7.153643 3.262857 1.013023 5.039750 2.550855 4.570373 5.583393 3.283392 5.538270 6.888547 7.951319 6.800727 7.908851 3.705561 2.059728 2.074776 9.786943 7.415001 4.547326 5.199782 4.739096 7.249931 2.327534 5.670110 5.566169 9.294609 9.942976 10.788145 8.215265 6.585282 7.895942 2.383155 3.552589 0.000000 0.5633578 0.1260308 0.1150843 1 -3446.07672554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=3089507036. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 2.38D+02 5.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 3.00D+01 8.03D-01. 108 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 2.58D-01 6.43D-02. 108 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 1.17D-03 4.04D-03. 108 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 2.53D-06 1.53D-04. 88 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 2.72D-09 4.51D-06. 17 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 2.41D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.00D-09 XBig12= 1.97D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 648 with 111 vectors. Isotropic polarizability for W= 0.000000 244.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT29452.700S 2021-09-19T07:45:39.000 -19.17706 -19.17666 -14.43445 -14.39125 -14.38859 -14.35776 -10.35102 -10.31652 -10.28040 -10.26629 -10.26612 -10.25194 -10.23716 -10.23708 -10.23559 -10.22218 -10.22079 -10.20478 -10.20325 -8.59586 -6.54971 -6.53692 -6.53620 -2.66536 -2.66181 -2.66126 -2.65105 -2.65103 -1.06416 -1.06263 -1.06157 -0.98840 -0.95711 -0.90789 -0.87971 -0.84156 -0.81308 -0.76718 -0.76346 -0.71951 -0.70228 -0.69676 -0.69471 -0.67806 -0.61570 -0.61153 -0.60689 -0.59317 -0.57469 -0.54489 -0.53092 -0.52392 -0.51316 -0.50016 -0.49549 -0.49046 -0.48807 -0.47300 -0.46077 -0.45848 -0.45009 -0.44375 -0.43763 -0.42803 -0.41223 -0.40486 -0.39190 -0.39003 -0.37494 -0.36785 -0.35857 -0.34928 -0.32277 -0.31244 -0.29385 -0.28888 -0.28370 -0.28189 -0.26554 -0.25407 -0.24563 -0.06014 -0.03120 -0.02410 -0.01689 -0.00041 0.05432 0.07604 0.08569 0.09373 0.10132 0.11113 0.11480 0.11705 0.12260 0.12660 0.13149 0.14121 0.14626 0.15238 0.15801 0.16516 0.16753 0.16870 0.16971 0.17741 0.20522 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3.35475 3.37958 3.38464 3.40803 3.41403 3.43330 3.43608 3.46149 3.59489 3.65778 3.66490 3.75340 3.96786 4.04525 4.05968 4.08044 4.11575 4.14672 4.17933 4.19906 4.30323 4.33102 4.35085 4.41552 4.42165 4.42584 4.44104 4.55094 4.57842 4.73381 4.83913 8.65435 73.88663 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 36 Br O O N N N N 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 H H H H -0.108291 -0.543551 -0.543257 -0.574946 -0.548808 -0.616664 -0.623551 -0.325511 0.077322 0.094856 -0.121302 -0.156071 0.311762 0.306016 0.006826 0.523408 0.126166 0.775376 -0.089429 -0.089376 0.160548 0.149946 0.113625 0.119955 0.189564 0.312296 0.319325 0.121298 0.123787 0.135383 0.123429 0.121351 0.135144 0.327523 0.328600 0.337254 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N N N C C C C C C C C C C C C C -0.108291 -0.543551 -0.543257 -0.574946 -0.211555 0.014956 0.032571 -0.015017 0.077322 0.094856 -0.007676 -0.036116 0.311762 0.306016 0.006826 0.523408 0.315729 0.775376 0.291038 0.290548 1.00000 303.273 53.651 243.245 -18.686 4.453 187.816 330.146 62.527 299.226 -22.088 0.754 225.016 -7.6647 -0.0092 -0.0075 0.0054 2.7960 9.0522 22.2770 27.0614 33.4358 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 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0880 26.9095 33.3472 64.1471 86.8150 93.1674 103.2266 133.5080 156.1771 167.2494 168.6075 174.5993 186.4863 210.1050 215.9668 250.5808 258.0855 304.6392 310.8932 327.4897 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4.2579 2.4716 1.8910 4.1565 1.2197 4.5857 4.3254 7.9638 4.9982 3.3796 6.5866 4.8347 1.6460 1.5688 1.8355 2.2516 3.4818 3.1541 2.4782 1.5200 6.5481 6.3609 6.0783 1.5277 1.2541 1.2498 2.0116 1.6328 1.4044 1.4075 1.6906 2.3823 1.4979 3.8988 3.0224 2.7809 1.7472 2.4656 2.1506 3.2007 2.7062 1.1874 1.2581 1.0885 1.1511 1.4237 1.0525 1.0509 2.4745 5.1803 7.1538 1.3965 5.9867 1.5052 2.8625 6.1888 1.0317 1.0319 1.0611 1.1031 1.1068 1.1066 1.1038 1.1038 1.0915 1.0912 1.0953 1.0473 1.0747 1.0511 1.1063 1.1071 0.0014 0.0023 0.0038 0.0111 0.0153 0.0158 0.0244 0.0490 0.0409 0.0192 0.0245 0.0264 0.0838 0.0827 0.1092 0.2726 0.2017 0.2560 0.1406 0.2089 0.2061 0.4635 0.0988 0.4626 0.4194 0.1407 0.5497 0.5896 0.7631 1.1263 0.8433 0.5042 0.3972 0.9226 0.2817 1.2650 1.2008 2.4995 1.6979 1.2126 2.3695 1.9141 0.7705 0.7661 0.9371 1.1834 1.8683 1.7240 1.4194 0.9417 4.1877 4.1800 4.3146 1.2251 1.0184 1.0159 1.6426 1.3719 1.2156 1.2251 1.5096 2.1643 1.3790 3.9728 3.1591 2.9853 1.9313 2.9962 2.6306 4.0122 3.4336 1.5368 1.6469 1.4309 1.5163 1.8787 1.4095 1.4081 3.3990 7.3264 10.9822 2.1894 9.4296 2.4130 4.8473 10.6400 5.6075 5.6103 5.8183 6.2127 6.3158 6.3168 6.4901 6.4926 6.5803 6.6182 6.8256 7.9759 8.2339 8.1047 9.0421 9.1460 0.7720 1.3372 0.3273 2.7182 2.6914 9.1481 7.3074 4.6560 0.2780 0.8396 3.4208 230.7647 7.2478 101.5316 2.8173 0.5715 1.3581 6.6340 17.5124 5.4454 15.7409 5.5264 309.8531 2.9429 22.4105 64.1225 0.4704 2.5222 9.2161 28.1576 4.8099 7.8556 5.7746 6.1313 111.5481 7.8900 9.5403 3.6329 9.9874 8.6583 9.4443 7.8576 37.5386 1.1414 15.7815 2.9081 13.8979 37.9522 2.8475 12.2662 136.5264 85.2083 287.3391 24.0993 3.0947 0.1811 23.1025 4.1427 1.6704 5.7968 35.2366 146.1638 24.5882 24.0477 55.5061 51.6709 8.5838 119.3277 182.4750 49.4728 30.1306 32.8199 1.2181 30.4351 11.8745 36.1295 8.1821 11.2060 387.4024 205.6539 148.8912 65.9774 35.0249 731.1801 626.3678 789.1775 43.3063 86.9820 22.8908 9.1798 41.6762 43.8956 35.6275 33.4167 4.4348 2.5787 2.2073 323.9983 110.2689 308.2104 191.0786 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