Gaussian 16 GINC-ART GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (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 272.17479999999983 1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0902,1.5384,-2.4596;-2.9661,-2.4945,-.4778;-2.7368,-.7855,-2.7225;3.7172,.0886,1.6194;3.253,2.3381,2.3281;2.0603,-1.4945,1.3884;5.4192,1.6166,1.9437;-.0352,.4347,2.1841;-.7272,.0879,.8699;1.4374,.7551,2.0732;-1.5278,-1.0551,.7667;-.5967,.9152,-.2487;-1.2402,.6201,-1.4546;-2.187,-1.3568,-.4264;-2.0457,-.5338,-1.5586;2.4098,-.2058,1.6796;1.9524,2.0054,2.377;4.0747,1.3412,1.9525;-.8055,1.0828,-3.7898;-4.3826,-2.2492,-.496;-2.3737,-1.9927,-3.4194;1.1147,-1.6811,1.0861;2.7771,-2.0517,.9447;5.9966,.994,1.3976;5.6668,2.5944,1.9039;-.5376,1.3008,2.6323;-.1851,-.397,2.8844;-1.6713,-1.719,1.6142;.0222,1.8059,-.211;1.2709,2.7985,2.6857;-.3889,1.9443,-4.3155;-.062,.2782,-3.7782;-1.7071,.74,-4.2998;-4.6924,-1.7157,.4098;-4.6735,-1.6729,-1.3788;-4.8622,-3.2291,-.5221;-2.5355,-2.8721,-2.7928;-3.0184,-2.0384,-4.2983;-1.3263,-1.9534,-3.7381;3.5865,3.2639,2.5556; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 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 21 21 21 13 19 14 20 15 21 16 18 17 18 40 16 22 23 18 24 25 9 10 26 27 11 12 16 17 14 28 13 29 15 15 30 31 32 33 34 35 36 37 38 39 1.3696 1.4346 1.3799 1.4377 1.3768 1.4404 1.3415 1.3445 1.3434 1.3454 1.01 1.3666 1.0101 1.0105 1.3724 1.0096 1.0094 1.5252 1.5111 1.097 1.0975 1.3993 1.3974 1.4226 1.3859 1.3961 1.0861 1.3983 1.0853 1.4111 1.4068 1.0903 1.0918 1.0956 1.0911 1.0959 1.0937 1.0913 1.0919 1.091 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 16 17 17 18 16 16 22 18 18 24 9 9 9 10 10 26 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 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 21 21 21 21 21 21 19 20 21 18 18 40 40 22 23 23 24 25 25 10 26 27 26 27 27 11 12 12 16 17 17 14 28 28 13 29 29 12 15 15 11 15 15 13 14 14 6 10 10 10 30 30 5 7 7 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.2877 114.5882 115.8282 116.9023 114.7058 122.5801 122.7141 118.5132 115.6015 115.5159 116.1037 115.7799 115.833 115.2847 108.8914 108.3919 107.992 109.9129 105.9643 120.5882 120.8477 118.5538 122.9016 122.5009 114.5826 120.6439 121.1547 118.1887 121.4938 120.7531 117.7484 116.1618 123.8297 119.9224 118.4647 120.6019 120.9258 119.8899 121.5316 118.4507 116.527 122.029 121.4046 125.1144 115.8052 119.0801 126.6611 116.4766 116.8348 105.7586 110.9831 111.6661 109.0038 109.7634 109.5717 110.5551 111.235 106.2662 109.6 109.4295 109.6919 111.1001 106.0164 110.5906 109.9393 109.726 109.3981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 40 40 17 17 40 40 22 22 23 23 24 24 25 25 10 10 26 26 27 27 9 9 26 26 27 27 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 28 28 9 9 29 29 1 1 12 12 2 2 11 11 1 1 1 1 1 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 15 15 21 21 21 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 31 32 33 11 15 34 35 36 13 14 37 38 39 6 10 5 7 10 30 10 30 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 28 14 28 13 29 13 29 4 6 4 6 5 30 5 30 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 135.6337 -47.7538 -160.5073 -42.4336 80.1419 107.5347 -73.4563 -60.5481 61.4618 -179.2002 117.4711 -66.7021 59.9625 179.3728 -62.1398 -177.6078 0.1381 -0.745 177.2767 -0.1807 179.6198 179.8196 -0.3799 0.7597 -177.2558 -179.2406 2.7439 -157.4783 24.7606 -13.9748 168.2641 20.5563 -161.2221 161.4095 -20.3689 130.7399 -50.4512 -107.7459 71.063 7.0968 -174.0943 -65.5794 115.9009 172.4219 -6.0979 57.2576 -121.2621 178.4862 -0.1899 -0.3496 -179.0258 -179.0955 1.7085 -0.2629 -179.4588 -178.2869 -0.6499 0.3403 177.9773 178.3134 -1.4812 -0.3199 179.8855 -179.9278 1.0666 -1.2131 179.7812 176.9205 0.1672 -3.8603 179.3864 -0.0088 -175.9634 176.483 0.5284 3.989 179.8741 -177.0266 -1.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00246 0.00453 0.00569 0.00746 0.00858 0.01184 0.01193 0.01428 0.01498 0.01567 0.01938 0.01998 0.02012 0.02026 0.02045 0.02080 0.02120 0.02122 0.02137 0.02170 0.02175 0.02179 0.02332 0.02360 0.02403 0.02959 0.03335 0.03576 0.04906 0.06324 0.10020 0.10045 0.10060 0.10336 0.10576 0.10631 0.10665 0.13685 0.15776 0.15948 0.15959 0.15994 0.15998 0.16000 0.16000 0.16000 0.16002 0.16007 0.16015 0.16033 0.16050 0.16086 0.16116 0.16178 0.16550 0.22353 0.23335 0.23451 0.23488 0.24136 0.24857 0.24917 0.24981 0.24985 0.25034 0.25062 0.25132 0.25966 0.27147 0.29712 0.29839 0.31697 0.32269 0.33986 0.34089 0.34139 0.34168 0.34177 0.34377 0.34471 0.34601 0.34665 0.34701 0.34869 0.35023 0.35275 0.35367 0.37484 0.39705 0.40007 0.40336 0.40564 0.43037 0.44156 0.45444 0.45799 0.45937 0.46029 0.46048 0.46160 0.46204 0.46353 0.46665 0.47952 0.49108 0.49224 0.50606 0.51664 0.53226 0.54984 0.55955 0.58926 0.59756 -1.06881290e-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 R38 R39 R40 R41 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 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 2.58398 2.71260 2.60427 2.71865 2.59886 2.72347 2.53941 2.50793 2.58671 2.58160 1.91422 2.52387 1.90693 1.90871 2.52704 1.90567 1.90459 2.88021 2.85599 2.07037 2.07223 2.64396 2.63907 2.73476 2.56927 2.63814 2.05200 2.64388 2.05083 2.66696 2.65952 2.04571 2.06289 2.06990 2.06159 2.07076 2.06652 2.06162 2.06303 2.06127 2.07001 2.08532 2.00113 2.02398 2.07716 2.10113 2.07843 2.10357 2.12613 2.07307 2.06858 2.06195 2.14695 2.07300 2.00580 1.91082 1.90149 1.88439 1.90612 1.84879 2.09789 2.11082 2.07428 2.14312 2.12835 2.01121 2.10246 2.11720 2.06318 2.11762 2.11287 2.05261 2.02497 2.16430 2.09252 2.06662 2.10586 2.11057 2.09156 2.12061 2.06865 2.03484 2.13910 2.10916 2.11772 2.01695 2.14850 2.12002 2.08614 2.07703 1.84438 1.93630 1.94840 1.90329 1.91681 1.91320 1.92859 1.94094 1.85388 1.91354 1.91077 1.91520 1.93905 1.84932 1.92930 1.91942 1.91571 1.90998 2.38906 -0.80963 -2.79861 -0.73809 1.40141 1.88133 -1.27721 -1.05689 1.07243 -3.12780 2.05691 -1.15968 1.04083 3.12506 -1.09045 -3.13366 -0.00599 -0.00034 3.14029 -0.00568 3.12994 -3.13581 -0.00020 0.00620 -3.13444 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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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00005 0.00004 -0.00006 -0.00007 0.00001 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 2.58398 2.71260 2.60427 2.71865 2.59886 2.72347 2.53941 2.50793 2.58671 2.58161 1.91422 2.52387 1.90693 1.90871 2.52704 1.90567 1.90459 2.88021 2.85599 2.07037 2.07223 2.64396 2.63907 2.73476 2.56927 2.63814 2.05200 2.64388 2.05083 2.66696 2.65952 2.04571 2.06289 2.06990 2.06159 2.07076 2.06652 2.06162 2.06303 2.06127 2.07001 2.08532 2.00113 2.02398 2.07716 2.10113 2.07843 2.10357 2.12613 2.07307 2.06858 2.06195 2.14695 2.07299 2.00580 1.91082 1.90149 1.88439 1.90612 1.84879 2.09789 2.11082 2.07428 2.14312 2.12835 2.01121 2.10246 2.11720 2.06318 2.11762 2.11287 2.05261 2.02496 2.16430 2.09252 2.06663 2.10586 2.11057 2.09156 2.12060 2.06865 2.03484 2.13910 2.10916 2.11772 2.01695 2.14850 2.12002 2.08614 2.07703 1.84438 1.93630 1.94840 1.90329 1.91681 1.91320 1.92859 1.94094 1.85388 1.91354 1.91077 1.91520 1.93905 1.84932 1.92930 1.91942 1.91571 1.90998 2.38906 -0.80962 -2.79862 -0.73810 1.40140 1.88132 -1.27721 -1.05689 1.07243 -3.12780 2.05690 -1.15969 1.04083 3.12505 -1.09045 -3.13366 -0.00599 -0.00034 3.14027 -0.00568 3.12994 -3.13581 -0.00020 0.00620 -3.13442 3.13616 -0.00446 -3.00082 0.15445 -0.04975 3.10552 0.02012 -3.12242 3.10627 -0.03627 2.29985 -0.86306 -1.85959 1.26069 0.15482 -3.00808 -1.08990 2.08783 3.05525 -0.05021 1.05264 -2.05282 3.11405 0.00148 -0.00667 -3.11924 -3.12918 0.02622 -0.00862 -3.13641 -3.10144 0.02564 0.00626 3.13334 3.10770 -0.02745 -0.00032 -3.13547 -3.13543 0.02314 -0.02198 3.13660 3.09459 0.00759 -0.06034 3.13584 -0.00506 -3.07388 3.07735 0.00853 0.06760 3.13515 -3.09136 -0.02380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.578109e-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 R38 R39 R40 R41 1 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 21 21 21 13 19 14 20 15 21 16 18 17 18 40 16 22 23 18 24 25 9 10 26 27 11 12 16 17 14 28 13 29 15 15 30 31 32 33 34 35 36 37 38 39 1.3674 1.4354 1.3781 1.4386 1.3753 1.4412 1.3438 1.3271 1.3688 1.3661 1.013 1.3356 1.0091 1.01 1.3372 1.0084 1.0079 1.5241 1.5113 1.0956 1.0966 1.3991 1.3965 1.4472 1.3596 1.396 1.0859 1.3991 1.0853 1.4113 1.4074 1.0825 1.0916 1.0953 1.0909 1.0958 1.0936 1.091 1.0917 1.0908 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 16 17 17 18 16 16 22 18 18 24 9 9 9 10 10 26 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 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 21 21 21 21 21 21 19 20 21 18 18 40 40 22 23 23 24 25 25 10 26 27 26 27 27 11 12 12 16 17 17 14 28 28 13 29 29 12 15 15 11 15 15 13 14 14 6 10 10 10 30 30 5 7 7 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.4802 114.6562 115.9656 119.0127 120.3862 119.0851 120.5254 121.8181 118.7784 118.5209 118.1411 123.011 118.7739 114.9239 109.4817 108.9472 107.9674 109.2127 105.9276 120.2001 120.9412 118.8476 122.7915 121.9454 115.2336 120.4619 121.3066 118.2114 121.3309 121.0586 117.606 116.022 124.005 119.8928 118.4089 120.657 120.9269 119.8378 121.5017 118.5248 116.5878 122.5615 120.8457 121.3362 115.5627 123.1002 121.4681 119.5268 119.0052 105.6752 110.9415 111.6353 109.0504 109.8248 109.6185 110.4998 111.2077 106.2197 109.6378 109.4793 109.733 111.0992 105.9581 110.5406 109.9749 109.7622 109.4336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 40 40 17 17 40 40 22 22 23 23 24 24 25 25 10 10 26 26 27 27 9 9 26 26 27 27 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 28 28 9 9 29 29 1 1 12 12 2 2 11 1 1 1 1 1 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 15 15 21 21 21 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 31 32 33 11 15 34 35 36 13 14 37 38 39 6 10 5 7 10 30 10 30 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 28 14 28 13 29 13 29 4 6 4 6 5 30 5 30 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 136.8828 -46.3883 -160.3484 -42.2897 80.2947 107.792 -73.1785 -60.5552 61.4459 -179.2099 117.8521 -66.4448 59.6353 179.0527 -62.478 -179.5453 -0.3433 -0.0196 179.9251 -0.3252 179.3322 -179.6686 -0.0112 0.355 -179.5899 179.6889 -0.2561 -171.934 8.8494 -2.8504 177.933 1.1501 -178.9039 177.9796 -2.0744 131.7712 -49.4501 -106.5469 72.2318 8.8704 -172.3509 -62.4467 119.6235 175.0528 -2.877 60.3117 -117.6181 178.422 0.0847 -0.3822 -178.7194 -179.2887 1.5021 -0.4937 -179.7029 -177.6996 1.4692 0.3585 179.5273 178.0581 -1.5729 -0.018 -179.649 -179.6472 1.3261 -1.2594 179.7139 177.3071 0.4348 -3.4573 179.6704 -0.2901 -176.1205 176.3191 0.4887 3.8733 179.6312 -177.1218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0902,1.5384,-2.4596;-2.9661,-2.4945,-.4778;-2.7368,-.7855,-2.7225;3.7172,.0886,1.6194;3.253,2.3381,2.3281;2.0603,-1.4945,1.3884;5.4192,1.6166,1.9437;-.0352,.4347,2.1841;-.7272,.0879,.8699;1.4374,.7551,2.0732;-1.5278,-1.0551,.7667;-.5967,.9152,-.2487;-1.2402,.6201,-1.4546;-2.187,-1.3568,-.4264;-2.0457,-.5338,-1.5586;2.4098,-.2058,1.6796;1.9524,2.0054,2.377;4.0747,1.3412,1.9525;-.8055,1.0828,-3.7898;-4.3826,-2.2492,-.496;-2.3737,-1.9927,-3.4194;1.1147,-1.6811,1.0861;2.7771,-2.0517,.9447;5.9966,.994,1.3976;5.6668,2.5944,1.9039;-.5376,1.3008,2.6323;-.1851,-.397,2.8844;-1.6713,-1.719,1.6142;.0222,1.8059,-.211;1.2709,2.7985,2.6857;-.3889,1.9443,-4.3155;-.062,.2782,-3.7782;-1.7071,.74,-4.2998;-4.6924,-1.7157,.4098;-4.6735,-1.6729,-1.3788;-4.8622,-3.2291,-.5221;-2.5355,-2.8721,-2.7928;-3.0184,-2.0384,-4.2983;-1.3263,-1.9534,-3.7381;3.5865,3.2639,2.5556; 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-1.05625 -1.04225 -0.98692 -0.95588 -0.90669 -0.86575 -0.83204 -0.77656 -0.76193 -0.72795 -0.70934 -0.70071 -0.68909 -0.68483 -0.66629 -0.61385 -0.60877 -0.60478 -0.58774 -0.57241 -0.54376 -0.53165 -0.52396 -0.51627 -0.50784 -0.49851 -0.49199 -0.48268 -0.47679 -0.45917 -0.45900 -0.45624 -0.45248 -0.44370 -0.44016 -0.43556 -0.42724 -0.41067 -0.40076 -0.38962 -0.38514 -0.37343 -0.36593 -0.36079 -0.34767 -0.33193 -0.31439 -0.30627 -0.30136 -0.28258 -0.26702 -0.26360 -0.23693 -0.23076 -0.05851 -0.02782 -0.01272 -0.00356 0.05499 0.06691 0.08070 0.08755 0.09873 0.11195 0.11313 0.11642 0.11914 0.12448 0.13429 0.13807 0.14164 0.14574 0.14895 0.16022 0.16126 0.16803 0.16960 0.17125 0.17643 0.18441 0.18937 0.20726 0.20990 0.21351 0.22014 0.24644 0.25600 0.27635 0.28539 0.29254 0.30162 0.31181 0.32667 0.34485 0.35696 0.37974 0.39146 0.40389 0.42078 0.45083 0.46677 0.47931 0.48065 0.48975 0.49624 0.50710 0.51750 0.52337 0.52664 0.53194 0.53327 0.53381 0.54456 0.54760 0.55757 0.56636 0.57031 0.58287 0.59192 0.59393 0.59958 0.61259 0.61786 0.63271 0.63316 0.64658 0.65026 0.65562 0.66372 0.67333 0.67867 0.69425 0.70801 0.72210 0.73186 0.74303 0.75943 0.76807 0.77545 0.78205 0.78581 0.79161 0.80107 0.80538 0.81362 0.81629 0.82778 0.82991 0.83244 0.84046 0.84836 0.84879 0.86292 0.86793 0.87262 0.87867 0.88183 0.90369 0.91039 0.91246 0.92303 0.92520 0.93384 0.94036 0.95488 0.97877 0.98972 0.99417 1.00573 1.02176 1.03035 1.03684 1.05213 1.05562 1.06374 1.08899 1.10803 1.11686 1.12402 1.14270 1.16073 1.17759 1.18676 1.20046 1.21048 1.21992 1.22578 1.24263 1.26244 1.27106 1.28422 1.29615 1.30533 1.31408 1.33653 1.33920 1.34857 1.35500 1.36638 1.37271 1.38039 1.39208 1.39562 1.39854 1.41293 1.42852 1.44183 1.45120 1.45941 1.49211 1.53567 1.53847 1.56199 1.56642 1.58344 1.61899 1.63498 1.65786 1.68024 1.69016 1.70382 1.73367 1.74126 1.74416 1.74613 1.77361 1.78968 1.79238 1.81007 1.82028 1.82471 1.84832 1.86336 1.87379 1.88330 1.89187 1.90141 1.90858 1.91309 1.92918 1.93786 1.94428 1.94816 1.95607 1.95972 1.96441 1.96995 1.97663 1.97978 2.01241 2.01793 2.02497 2.02957 2.03252 2.03337 2.04009 2.04542 2.05564 2.06522 2.06931 2.07261 2.07704 2.08135 2.08287 2.09893 2.11925 2.12775 2.15101 2.15999 2.17647 2.19062 2.20099 2.21247 2.21675 2.22384 2.26899 2.28077 2.28353 2.28782 2.29523 2.30879 2.31328 2.34039 2.35054 2.35454 2.37202 2.39567 2.41105 2.43870 2.45497 2.46564 2.48008 2.49255 2.49935 2.50542 2.50799 2.51691 2.53306 2.54077 2.54924 2.55151 2.55788 2.57416 2.58317 2.59569 2.59697 2.60261 2.61490 2.62624 2.63013 2.63975 2.64338 2.65241 2.66254 2.68321 2.69597 2.70654 2.72664 2.73103 2.74740 2.75255 2.75791 2.76567 2.77866 2.80345 2.82256 2.83433 2.84475 2.85037 2.85600 2.86501 2.87952 2.89200 2.90134 2.93429 2.96362 2.98660 3.00067 3.02043 3.03700 3.04346 3.09427 3.13664 3.16110 3.19565 3.19719 3.20282 3.22250 3.24188 3.25585 3.27354 3.32745 3.35632 3.38675 3.38715 3.41622 3.42120 3.43619 3.43844 3.44323 3.46280 3.46795 3.59475 3.66391 3.69098 3.75475 3.93015 3.97059 4.06719 4.08403 4.11636 4.15781 4.16731 4.23759 4.30863 4.33597 4.35020 4.35722 4.41624 4.41901 4.43884 4.46970 4.54126 4.58512 4.66971 4.74294 5.07910 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 37 38 39 40 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.549035 -0.550931 -0.549991 -0.575573 -0.549072 -0.616519 -0.624568 -0.322311 0.081360 0.097128 -0.186676 -0.158762 0.310693 0.307077 0.282920 0.521071 0.123052 0.774437 -0.086294 -0.090255 -0.094394 0.311881 0.317791 0.328092 0.327072 0.154069 0.146307 0.108291 0.101455 0.187630 0.126743 0.118537 0.133159 0.118169 0.127717 0.130540 0.134365 0.131105 0.117307 0.336415 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.7534 5.2083 7.8451 16.6682 -44.0207 -88.7122 -84.8270 37.8017 29.8805 26.9992 28.4993 -16.1922 -12.3070 37.8017 29.8805 26.9992 325.4235 66.3582 -22.9725 101.9464 118.2392 131.0036 43.6390 42.2668 64.3948 66.6690 -2713.6946 -1378.0344 -2702.6598 56.7281 -555.6203 -608.4660 -121.0734 -1085.4680 -185.0563 -603.5185 -1109.3227 -557.9305 291.9160 -147.9624 -52.6877 0 -989.4925469 7.09E-9 3.009E-6 21.1885085,-12.0385224,-9.1499861,28.1046266,22.215454,20.0732311 C01 [X(C14H19N4O3)] 5.3498808 2.0445191 3.0992359 -0.000004158 0.000002827 0.000003607 0.000003012 -0.000003543 -0.000001746 -0.000001357 0.000000841 0.000000977 0.000002098 0.000003681 -0.000002496 -0.000000533 0.000000965 0.000001497 0.000003235 0.000001418 -0.000004098 -0.000000471 0.000004640 -0.000001552 0.000001118 -0.000004095 0.000000972 0.000000596 -0.000002512 0.000000582 0.000001465 -0.000001412 0.000000149 0.000002271 -0.000003379 -0.000000251 -0.000001465 -0.000000705 0.000002470 -0.000002231 0.000000588 0.000002327 0.000001631 -0.000002532 -0.000000307 -0.000000584 -0.000000312 0.000000899 0.000000203 -0.000000380 -0.000002649 -0.000001855 -0.000001994 0.000001712 -0.000000691 0.000000956 -0.000002056 -0.000004977 0.000005340 0.000002610 0.000002839 -0.000005476 0.000000106 -0.000000042 0.000002298 -0.000001347 0.000003442 -0.000000546 -0.000003741 0.000003578 0.000002320 -0.000005881 0.000000056 0.000005950 -0.000003725 -0.000001737 0.000004506 -0.000000727 0.000000532 -0.000005525 0.000002759 0.000003071 -0.000005330 -0.000000493 0.000003836 -0.000005313 -0.000001456 -0.000002805 0.000000300 0.000003148 -0.000001230 -0.000002997 0.000003882 -0.000006598 0.000006915 0.000003686 -0.000003586 0.000006366 0.000000563 -0.000004832 0.000004911 0.000002844 0.000002771 -0.000007479 0.000001256 0.000001186 -0.000004314 0.000001225 0.000004128 -0.000006117 -0.000001260 0.000001660 0.000001159 -0.000002749 -0.000000882 0.000003028 -0.000000866 -0.000000487 0.000004586 -0.000002288 -0.000002207 0.000000365 0.000002415 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0815,1.5201,-2.4732;-2.971,-2.4918,-.4627;-2.7309,-.8042,-2.7215;3.7181,.1421,1.5271;3.2437,2.2886,2.3567;2.0535,-1.3812,1.2033;5.4264,1.6505,1.8517;-.0483,.4492,2.1798;-.7344,.0977,.865;1.4189,.7918,2.061;-1.5325,-1.0477,.7718;-.6013,.9193,-.2565;-1.2394,.6122,-1.4631;-2.1898,-1.3572,-.4202;-2.0437,-.5435,-1.5592;2.4084,-.1526,1.5884;1.9067,2.0051,2.4329;4.1252,1.3468,1.907;-.8158,1.0558,-3.8053;-4.3879,-2.2442,-.4917;-2.3735,-2.0207,-3.4067;1.0856,-1.6485,1.103;2.7651,-2.0043,.8491;6.0635,.9514,1.5019;5.7894,2.5576,2.0988;-.5582,1.3021,2.6414;-.1681,-.3872,2.8787;-1.6803,-1.7033,1.6247;.0125,1.8137,-.2256;1.2807,2.8036,2.8103;-.3863,1.9085,-4.3346;-.0884,.237,-3.7967;-1.7281,.7301,-4.3072;-4.7007,-1.6998,.4064;-4.6723,-1.6775,-1.3826;-4.8681,-3.2236,-.5092;-2.5369,-2.8926,-2.7704;-3.0206,-2.0724,-4.2832;-1.3268,-1.9875,-3.7279;3.5707,3.2021,2.6476; 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 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0815,1.5201,-2.4732;-2.971,-2.4918,-.4627;-2.7309,-.8042,-2.7215;3.7181,.1421,1.5271;3.2437,2.2886,2.3567;2.0535,-1.3812,1.2033;5.4264,1.6505,1.8517;-.0483,.4492,2.1798;-.7344,.0977,.865;1.4189,.7918,2.061;-1.5325,-1.0477,.7718;-.6013,.9193,-.2565;-1.2394,.6122,-1.4631;-2.1898,-1.3572,-.4202;-2.0437,-.5435,-1.5592;2.4084,-.1526,1.5884;1.9067,2.0051,2.4329;4.1252,1.3468,1.907;-.8158,1.0558,-3.8053;-4.3879,-2.2442,-.4917;-2.3735,-2.0207,-3.4067;1.0856,-1.6485,1.103;2.7651,-2.0043,.8491;6.0635,.9514,1.5019;5.7895,2.5576,2.0988;-.5582,1.3021,2.6414;-.1681,-.3872,2.8787;-1.6803,-1.7033,1.6247;.0125,1.8137,-.2256;1.2807,2.8036,2.8103;-.3863,1.9085,-4.3346;-.0884,.237,-3.7967;-1.7281,.7301,-4.3072;-4.7007,-1.6998,.4064;-4.6723,-1.6775,-1.3826;-4.8681,-3.2236,-.5092;-2.5369,-2.8926,-2.7704;-3.0206,-2.0724,-4.2832;-1.3268,-1.9875,-3.7279;3.5707,3.2021,2.6476; 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 R38 R39 R40 R41 1 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 21 21 21 13 19 14 20 15 21 16 18 17 18 40 16 22 23 18 24 25 9 10 26 27 11 12 16 17 14 28 13 29 15 15 30 31 32 33 34 35 36 37 38 39 1.3674 1.4354 1.3781 1.4386 1.3753 1.4412 1.3438 1.3271 1.3688 1.3661 1.013 1.3356 1.0091 1.01 1.3372 1.0084 1.0079 1.5241 1.5113 1.0956 1.0966 1.3991 1.3965 1.4472 1.3596 1.396 1.0859 1.3991 1.0853 1.4113 1.4074 1.0825 1.0916 1.0953 1.0909 1.0958 1.0936 1.091 1.0917 1.0908 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 15 16 17 17 18 16 16 22 18 18 24 9 9 9 10 10 26 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 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 21 21 21 21 21 21 19 20 21 18 18 40 40 22 23 23 24 25 25 10 26 27 26 27 27 11 12 12 16 17 17 14 28 28 13 29 29 12 15 15 11 15 15 13 14 14 6 10 10 10 30 30 5 7 7 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.4802 114.6562 115.9656 119.0127 120.3862 119.0851 120.5254 121.8181 118.7784 118.5209 118.1411 123.011 118.7739 114.9239 109.4817 108.9472 107.9674 109.2127 105.9276 120.2001 120.9412 118.8476 122.7915 121.9454 115.2336 120.4619 121.3066 118.2114 121.3309 121.0586 117.606 116.022 124.005 119.8928 118.4089 120.657 120.9269 119.8378 121.5017 118.5248 116.5878 122.5615 120.8457 121.3362 115.5627 123.1002 121.4681 119.5268 119.0052 105.6752 110.9415 111.6353 109.0504 109.8248 109.6185 110.4998 111.2077 106.2197 109.6378 109.4793 109.733 111.0992 105.9581 110.5406 109.9749 109.7622 109.4336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 40 40 17 17 40 40 22 22 23 23 24 24 25 25 10 10 26 26 27 27 9 9 26 26 27 27 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 28 28 9 9 29 29 1 1 12 12 2 2 11 11 1 1 1 1 1 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 15 15 21 21 21 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 31 32 33 11 15 34 35 36 13 14 37 38 39 6 10 5 7 10 30 10 30 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 28 14 28 13 29 13 29 4 6 4 6 5 30 5 30 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 136.8828 -46.3883 -160.3484 -42.2897 80.2947 107.792 -73.1785 -60.5552 61.4459 -179.2099 117.8521 -66.4448 59.6353 179.0527 -62.478 -179.5453 -0.3433 -0.0196 179.9251 -0.3252 179.3322 -179.6686 -0.0112 0.355 -179.5899 179.6889 -0.2561 -171.934 8.8494 -2.8504 177.933 1.1501 -178.9039 177.9796 -2.0744 131.7712 -49.4501 -106.5469 72.2318 8.8704 -172.3509 -62.4467 119.6235 175.0528 -2.877 60.3117 -117.6181 178.422 0.0847 -0.3822 -178.7194 -179.2887 1.5021 -0.4937 -179.7029 -177.6996 1.4692 0.3585 179.5273 178.0581 -1.5729 -0.018 -179.649 -179.6472 1.3261 -1.2594 179.7139 177.3071 0.4348 -3.4573 179.6704 -0.2901 -176.1205 176.3191 0.4887 3.8733 179.6312 -177.1218 -1.364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00247 0.00264 0.00272 0.00390 0.00396 0.00560 0.00681 0.00720 0.00901 0.01143 0.01347 0.01499 0.01582 0.01587 0.01661 0.01799 0.01837 0.01986 0.02059 0.02143 0.02232 0.02558 0.02716 0.02887 0.03200 0.03408 0.03896 0.04334 0.05114 0.05174 0.08675 0.08712 0.08738 0.08783 0.08820 0.08847 0.08861 0.10766 0.10871 0.11190 0.11496 0.12138 0.12467 0.12588 0.12626 0.12698 0.12760 0.13118 0.13959 0.17297 0.17750 0.18137 0.18249 0.18312 0.18544 0.18739 0.18833 0.18969 0.19288 0.19619 0.19912 0.20157 0.20471 0.20933 0.21565 0.21650 0.22189 0.22465 0.23300 0.25915 0.26127 0.28362 0.29159 0.31349 0.32604 0.33044 0.33189 0.33234 0.33636 0.33895 0.33970 0.34168 0.34403 0.34496 0.34673 0.35642 0.35827 0.36316 0.36340 0.36496 0.37106 0.38028 0.38241 0.39250 0.39525 0.39585 0.43201 0.44092 0.45982 0.46251 0.46404 0.47147 0.47470 0.47883 0.48183 0.48280 0.48740 0.48895 0.52025 0.55543 0.56568 0.60256 0.62619 Angle between quadratic step and forces= 77.85 degrees. 1 2 0.00001803 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 R38 R39 R40 R41 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 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 2.58398 2.71260 2.60427 2.71865 2.59886 2.72347 2.53941 2.50793 2.58671 2.58160 1.91422 2.52387 1.90693 1.90871 2.52704 1.90567 1.90459 2.88021 2.85599 2.07037 2.07223 2.64396 2.63907 2.73476 2.56927 2.63814 2.05200 2.64388 2.05083 2.66696 2.65952 2.04571 2.06289 2.06990 2.06159 2.07076 2.06652 2.06162 2.06303 2.06127 2.07001 2.08532 2.00113 2.02398 2.07716 2.10113 2.07843 2.10357 2.12613 2.07307 2.06858 2.06195 2.14695 2.07300 2.00580 1.91082 1.90149 1.88439 1.90612 1.84879 2.09789 2.11082 2.07428 2.14312 2.12835 2.01121 2.10246 2.11720 2.06318 2.11762 2.11287 2.05261 2.02497 2.16430 2.09252 2.06662 2.10586 2.11057 2.09156 2.12061 2.06865 2.03484 2.13910 2.10916 2.11772 2.01695 2.14850 2.12002 2.08614 2.07703 1.84438 1.93630 1.94840 1.90329 1.91681 1.91320 1.92859 1.94094 1.85388 1.91354 1.91077 1.91520 1.93905 1.84932 1.92930 1.91942 1.91571 1.90998 2.38906 -0.80963 -2.79861 -0.73809 1.40141 1.88133 -1.27721 -1.05689 1.07243 -3.12780 2.05691 -1.15968 1.04083 3.12506 -1.09045 -3.13366 -0.00599 -0.00034 3.14029 -0.00568 3.12994 -3.13581 -0.00020 0.00620 -3.13444 3.13616 -0.00447 -3.00081 0.15445 -0.04975 3.10552 0.02007 -3.12246 3.10633 -0.03620 2.29984 -0.86307 -1.85959 1.26068 0.15482 -3.00809 -1.08990 2.08782 3.05525 -0.05021 1.05264 -2.05282 3.11405 0.00148 -0.00667 -3.11924 -3.12918 0.02622 -0.00862 -3.13641 -3.10144 0.02564 0.00626 3.13334 3.10770 -0.02745 -0.00031 -3.13547 -3.13544 0.02314 -0.02198 3.13660 3.09459 0.00759 -0.06034 3.13584 -0.00506 -3.07388 3.07735 0.00853 0.06760 3.13516 -3.09136 -0.02381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.58398 2.71260 2.60427 2.71865 2.59886 2.72347 2.53941 2.50792 2.58671 2.58161 1.91422 2.52387 1.90693 1.90871 2.52704 1.90567 1.90459 2.88021 2.85599 2.07037 2.07223 2.64397 2.63907 2.73476 2.56927 2.63814 2.05200 2.64388 2.05083 2.66696 2.65952 2.04571 2.06289 2.06990 2.06159 2.07076 2.06652 2.06162 2.06303 2.06127 2.07001 2.08532 2.00113 2.02398 2.07716 2.10113 2.07843 2.10357 2.12613 2.07308 2.06858 2.06195 2.14695 2.07299 2.00580 1.91082 1.90149 1.88439 1.90612 1.84879 2.09789 2.11082 2.07428 2.14312 2.12835 2.01121 2.10246 2.11720 2.06318 2.11762 2.11287 2.05261 2.02497 2.16430 2.09252 2.06663 2.10586 2.11057 2.09157 2.12060 2.06865 2.03484 2.13910 2.10916 2.11772 2.01695 2.14851 2.12002 2.08614 2.07703 1.84438 1.93629 1.94840 1.90329 1.91680 1.91320 1.92859 1.94094 1.85388 1.91354 1.91077 1.91520 1.93905 1.84932 1.92930 1.91942 1.91571 1.90998 2.38905 -0.80964 -2.79864 -0.73813 1.40138 1.88132 -1.27721 -1.05689 1.07243 -3.12781 2.05690 -1.15969 1.04079 3.12502 -1.09049 -3.13366 -0.00599 -0.00034 3.14028 -0.00568 3.12994 -3.13581 -0.00020 0.00620 -3.13443 3.13616 -0.00446 -3.00083 0.15444 -0.04974 3.10552 0.02011 -3.12243 3.10628 -0.03626 2.29985 -0.86306 -1.85958 1.26069 0.15483 -3.00808 -1.08990 2.08783 3.05525 -0.05021 1.05264 -2.05282 3.11405 0.00148 -0.00667 -3.11924 -3.12918 0.02622 -0.00862 -3.13641 -3.10144 0.02565 0.00626 3.13334 3.10770 -0.02745 -0.00032 -3.13547 -3.13544 0.02314 -0.02198 3.13660 3.09459 0.00759 -0.06034 3.13584 -0.00506 -3.07388 3.07735 0.00853 0.06760 3.13516 -3.09136 -0.02380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000088 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.597762e-11 6-31G(d,p) (6D, 7F) 40 40 40 1.00e+00 60 F 0.000000 4.869062 0.000000 2.860904 2.829817 0.000000 6.398203 7.459230 7.780488 0.000000 6.528856 8.332060 8.429117 2.349573 0.000000 5.635827 5.408735 6.215158 2.279494 4.026659 0.000000 7.814984 9.645220 9.668583 2.301912 2.329416 4.581227 0.000000 4.885195 4.916750 5.726319 3.834845 3.775177 2.953228 5.614526 0.000000 3.645214 3.670228 4.202720 4.501616 4.780198 3.173908 6.429577 1.524140 0.000000 5.228875 6.035019 6.529952 2.448146 2.378637 2.420761 4.103811 1.511322 2.559009 0.000000 4.162639 2.383020 3.701249 5.436404 6.037759 3.627222 7.541353 2.534937 1.399126 3.708908 0.000000 2.346433 4.158493 3.685408 4.737288 4.846411 3.804058 6.427425 2.542069 1.396538 3.076968 2.406937 0.000000 1.367381 3.692374 2.411322 5.808452 6.123650 4.682511 7.516503 3.836134 2.437146 4.417849 2.799268 1.399079 0.000000 3.704380 1.378118 2.427896 6.398695 7.108200 4.543372 8.497904 3.822246 2.426300 4.878238 1.396042 2.780757 2.422685 0.000000 2.453571 2.420283 1.375260 6.572141 7.163201 5.011983 8.499972 4.352827 2.828791 5.184374 2.439082 2.432549 1.411297 1.407360 0.000000 5.610181 6.214250 6.738931 1.343799 2.692052 1.335573 3.525387 2.597587 3.234664 1.447175 4.122961 3.689269 4.816915 5.160392 5.466388 0.000000 5.764966 7.238691 7.481201 2.751754 1.368829 3.605601 3.584892 2.511379 3.615522 1.359598 4.889471 3.834312 5.197792 6.018924 6.167500 2.370741 0.000000 6.806390 8.408720 8.547380 1.327138 1.366126 3.497002 1.337250 4.277687 5.124640 2.766982 6.247568 5.215726 6.377815 7.253132 7.324190 2.301522 2.373136 0.000000 1.435448 5.329456 2.881306 7.058685 7.481266 6.265617 8.445102 6.064528 4.768252 6.283024 5.088079 3.557940 2.421182 4.378291 3.018395 6.399044 6.872295 7.558407 0.000000 5.387830 1.438645 3.129105 8.687676 9.321999 6.716299 10.815664 5.763913 4.546728 7.032129 3.343810 4.939691 4.360652 2.371308 3.086563 7.408830 8.138253 9.545756 5.884704 0.000000 3.883011 3.040684 1.441196 8.131817 9.129001 6.423307 10.097783 6.535709 5.041941 7.224034 4.371940 4.659144 3.463438 3.064745 2.388298 7.162891 8.284180 9.044808 3.471329 3.550348 0.000000 5.246476 4.429284 5.468623 3.211834 4.661490 1.009103 5.503249 2.616438 2.533392 2.642657 2.706503 3.359608 4.135286 3.624020 4.254475 2.055032 3.973859 4.342491 5.917742 5.732073 5.695671 0.000000 6.185150 5.904356 6.663085 2.444383 4.575022 1.010045 4.630874 3.963101 4.082304 3.331551 4.403492 4.593744 5.313014 5.155728 5.573026 2.025541 4.395543 3.768143 6.622017 7.281510 6.672117 1.735457 0.000000 8.196093 9.865967 9.912720 2.481261 3.235705 4.648696 1.008438 6.169771 6.880814 4.680883 7.888515 6.892934 7.889115 8.783050 8.793853 3.819154 4.388134 2.019217 8.689202 11.109323 10.203439 5.630089 4.476820 0.000000 8.318046 10.430875 10.350595 3.232973 2.572879 5.502131 1.007866 6.207376 7.080533 4.713990 8.268622 7.005242 8.116427 9.238000 9.184572 4.363147 3.936049 2.067017 8.985737 11.547530 10.858390 6.388187 5.614236 1.735283 0.000000 5.145952 5.463539 6.157767 4.568739 3.938102 4.011063 6.046473 1.095591 2.153398 2.122725 3.156858 2.923333 4.217440 4.371221 4.822615 3.467759 2.571674 4.740855 6.456524 6.087534 7.135458 3.711388 5.018839 6.728145 6.493328 0.000000 5.754613 4.842542 6.172893 4.148442 4.367276 2.954729 6.041970 1.096578 2.147287 2.139468 2.595494 3.424004 4.582312 3.988879 4.820475 2.891103 3.197977 4.731156 6.868609 5.710838 6.858393 2.513126 3.916393 6.520787 6.691273 1.749910 0.000000 5.248089 2.577796 4.560961 5.705919 6.380964 3.771285 7.861559 2.757685 2.171530 4.002566 1.085870 3.403071 3.884641 2.135715 3.407994 4.373063 5.222275 6.564060 6.151859 3.478868 5.088833 2.815241 4.522615 8.187131 8.612632 3.365244 2.364555 0.000000 2.516934 5.243539 4.539788 4.426843 4.163434 4.051477 5.800973 2.766128 2.166086 2.872349 3.401393 1.085253 2.131285 3.865624 3.400441 3.591237 3.269897 4.656242 3.751633 5.991703 5.524006 3.860461 4.827941 6.351530 6.271297 2.967674 3.809651 4.319567 0.000000 5.928117 7.538582 7.727233 3.830239 2.079518 4.548831 4.408527 2.776118 3.894424 2.151265 5.186675 4.061702 5.423538 6.308180 6.430146 3.391692 1.082543 3.321088 7.156507 8.277386 8.676219 4.772193 5.400535 5.293151 4.571167 2.380049 3.505031 5.521332 3.435778 0.000000 2.024578 6.405816 3.931656 7.370572 7.622024 6.887890 8.492590 6.684437 5.516904 6.738637 6.010715 4.201950 3.264033 5.407407 4.057393 6.865899 7.146115 7.721926 1.091633 6.930037 4.499789 6.662264 7.218897 8.751057 8.941514 7.004448 7.572991 7.087554 4.129445 7.391196 0.000000 2.093852 5.183708 3.036967 6.545247 7.292165 5.675014 8.019616 5.980390 4.708276 6.073832 4.960564 3.641676 2.628900 4.284624 3.072286 5.948504 6.776014 7.177647 1.095342 5.963630 3.235866 5.379555 5.894841 8.150519 8.642400 6.542460 6.704976 5.974164 3.904977 7.218969 1.781009 0.000000 2.098911 5.167696 2.423634 8.002765 8.458965 7.008767 9.484945 6.706799 5.304569 7.103505 5.384695 4.208744 2.888146 4.436030 3.045186 7.255831 7.763098 8.559075 1.090945 5.520769 2.965509 6.545518 7.365656 9.721247 10.044370 7.069511 7.437636 6.411791 4.567598 8.000599 1.785948 1.786719 0.000000 5.635581 2.091567 3.803497 8.690491 9.100817 6.808520 10.764353 5.422925 4.378732 6.811378 3.255218 4.909616 4.563067 2.665594 3.501506 7.370947 7.841651 9.456808 6.358078 1.095801 4.478718 5.828339 7.485155 11.139916 11.447004 5.582735 5.327230 3.256862 5.912633 7.863627 7.356101 6.533869 6.079436 0.000000 4.930319 2.098524 2.514796 9.065069 9.611195 7.211870 11.113911 6.212478 4.869309 7.420083 3.859616 4.958244 4.127214 2.681678 2.868193 7.828714 8.450035 9.867350 5.311575 1.093556 3.082071 6.271571 7.771920 11.423178 11.811210 6.480440 6.333335 4.242273 5.956054 8.549756 6.320065 5.523156 4.797698 1.789438 0.000000 6.379545 2.033885 3.913476 9.444384 10.217555 7.364464 11.632111 6.629515 5.477850 7.890158 4.183508 5.952513 5.365669 3.265616 4.032656 8.171810 9.049490 10.373341 6.752669 1.090960 4.008153 6.366053 7.848402 11.873280 12.401903 6.998781 6.450768 4.126369 7.019621 9.227857 7.813982 6.754896 6.317900 1.785574 1.786527 0.000000 4.656061 2.382127 2.098009 8.173302 9.303092 6.256733 10.267296 6.470375 5.040561 7.250181 4.118276 4.959534 3.959305 2.828647 2.688614 7.138865 8.414758 9.177978 4.429837 3.006535 1.091706 5.447357 6.480864 10.343915 11.078940 7.127289 6.618201 4.633099 5.926650 8.841096 5.488380 4.104018 4.017461 4.024590 2.821788 3.264494 0.000000 4.465740 3.843749 2.032546 9.169167 10.116746 7.505083 11.083712 7.547451 6.036585 8.255983 5.368252 5.569392 4.281699 4.015510 3.272975 8.224118 9.274230 10.053537 3.856909 4.034192 1.090776 6.786147 7.734347 11.186272 11.823080 8.087082 7.891110 6.069309 6.384854 9.622602 4.773882 3.764076 3.086361 4.995454 3.361178 4.356753 1.787511 0.000000 3.733343 3.690390 2.093990 7.589475 8.729034 6.009180 9.485314 6.517123 5.078723 6.983805 4.601419 4.585457 3.448931 3.476012 2.702303 6.751393 8.021950 8.520215 3.086921 4.461991 1.095405 5.410314 6.139423 9.518612 10.259099 7.209682 6.895664 5.371798 5.339374 8.514744 4.053551 2.546907 2.807516 5.344076 4.097448 4.942535 1.788970 1.784597 0.000000 7.120046 9.213489 9.197229 3.261997 1.012961 5.039283 2.546426 4.571076 5.599020 3.283951 6.900879 5.572325 6.836860 7.961353 7.952890 3.704945 2.061026 2.073198 8.092462 10.141793 9.963185 5.664773 5.566897 3.548500 2.374697 4.545131 5.188052 7.258277 4.779506 2.330145 8.129152 7.981825 9.086058 9.872628 10.392324 11.066549 10.188411 10.922581 9.568914 0.000000 0.5953175 0.1534034 0.1391675 1 -989.492546930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 1.83D+02 6.26D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 2.84D+01 6.83D-01. 120 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.17D-01 4.28D-02. 120 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 5.46D-04 1.91D-03. 120 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 8.17D-07 6.18D-05. 84 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 7.05D-10 1.96D-06. 13 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 5.45D-13 6.72D-08. 3 vectors produced by pass 7 Test12= 2.56D-14 1.00D-09 XBig12= 6.04D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.19D-15 Solved reduced A of dimension 700 with 123 vectors. Isotropic polarizability for W= 0.000000 241.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14856.100S Fri Oct 1 04:01:57 2021 -14.38683 -14.35674 -10.34988 -10.31494 -10.27853 -10.25591 -10.25183 -10.25003 -10.23351 -10.23310 -10.23305 -10.23270 -10.21691 -10.21210 -10.19427 -10.19278 -1.07154 -1.06151 -1.05625 -1.04225 -0.98692 -0.95588 -0.90669 -0.86575 -0.83204 -0.77657 -0.76193 -0.72795 -0.70934 -0.70071 -0.68909 -0.68483 -0.66629 -0.61385 -0.60877 -0.60478 -0.58774 -0.57241 -0.54376 -0.53165 -0.52396 -0.51627 -0.50784 -0.49851 -0.49199 -0.48268 -0.47679 -0.45917 -0.45900 -0.45624 -0.45248 -0.44370 -0.44016 -0.43556 -0.42724 -0.41067 -0.40076 -0.38962 -0.38514 -0.37343 -0.36593 -0.36079 -0.34767 -0.33193 -0.31439 -0.30627 -0.30136 -0.28258 -0.26702 -0.26360 -0.23693 -0.23076 -0.05851 -0.02782 -0.01272 -0.00356 0.05499 0.06691 0.08070 0.08755 0.09873 0.11195 0.11313 0.11642 0.11914 0.12448 0.13429 0.13807 0.14164 0.14574 0.14895 0.16022 0.16126 0.16803 0.16960 0.17125 0.17643 0.18441 0.18937 0.20726 0.20990 0.21351 0.22014 0.24644 0.25600 0.27635 0.28539 0.29254 0.30162 0.31181 0.32667 0.34485 0.35696 0.37974 0.39146 0.40389 0.42078 0.45083 0.46677 0.47931 0.48065 0.48975 0.49624 0.50710 0.51750 0.52337 0.52664 0.53194 0.53327 0.53381 0.54456 0.54760 0.55757 0.56636 0.57031 0.58287 0.59192 0.59393 0.59958 0.61259 0.61786 0.63271 0.63316 0.64658 0.65026 0.65562 0.66372 0.67333 0.67867 0.69425 0.70801 0.72210 0.73186 0.74303 0.75943 0.76807 0.77545 0.78205 0.78581 0.79161 0.80107 0.80538 0.81362 0.81629 0.82778 0.82991 0.83244 0.84046 0.84836 0.84879 0.86292 0.86793 0.87262 0.87867 0.88183 0.90369 0.91039 0.91246 0.92303 0.92520 0.93384 0.94036 0.95488 0.97877 0.98972 0.99417 1.00573 1.02176 1.03035 1.03684 1.05213 1.05562 1.06374 1.08899 1.10803 1.11686 1.12402 1.14270 1.16073 1.17759 1.18676 1.20046 1.21048 1.21992 1.22578 1.24263 1.26244 1.27106 1.28422 1.29615 1.30533 1.31408 1.33653 1.33920 1.34857 1.35500 1.36638 1.37271 1.38039 1.39208 1.39562 1.39854 1.41293 1.42852 1.44183 1.45120 1.45941 1.49211 1.53567 1.53847 1.56199 1.56642 1.58344 1.61899 1.63498 1.65786 1.68024 1.69016 1.70382 1.73367 1.74126 1.74416 1.74613 1.77361 1.78968 1.79238 1.81007 1.82028 1.82471 1.84832 1.86336 1.87379 1.88330 1.89187 1.90141 1.90858 1.91309 1.92918 1.93786 1.94428 1.94816 1.95607 1.95972 1.96441 1.96995 1.97663 1.97978 2.01241 2.01793 2.02497 2.02957 2.03252 2.03337 2.04009 2.04542 2.05564 2.06522 2.06931 2.07261 2.07704 2.08135 2.08287 2.09893 2.11925 2.12775 2.15101 2.15999 2.17647 2.19062 2.20099 2.21247 2.21675 2.22384 2.26899 2.28077 2.28353 2.28782 2.29523 2.30879 2.31328 2.34039 2.35054 2.35454 2.37202 2.39567 2.41105 2.43870 2.45497 2.46564 2.48008 2.49255 2.49935 2.50542 2.50799 2.51691 2.53306 2.54077 2.54924 2.55151 2.55788 2.57416 2.58317 2.59569 2.59697 2.60261 2.61490 2.62624 2.63013 2.63975 2.64338 2.65241 2.66254 2.68321 2.69597 2.70654 2.72664 2.73103 2.74740 2.75255 2.75791 2.76567 2.77866 2.80345 2.82256 2.83433 2.84475 2.85037 2.85600 2.86501 2.87952 2.89200 2.90134 2.93429 2.96362 2.98660 3.00067 3.02043 3.03700 3.04346 3.09427 3.13664 3.16110 3.19565 3.19719 3.20282 3.22250 3.24188 3.25585 3.27354 3.32745 3.35632 3.38675 3.38715 3.41622 3.42120 3.43619 3.43844 3.44323 3.46280 3.46795 3.59475 3.66391 3.69098 3.75475 3.93015 3.97059 4.06719 4.08403 4.11636 4.15781 4.16731 4.23759 4.30863 4.33597 4.35020 4.35722 4.41624 4.41901 4.43884 4.46970 4.54126 4.58512 4.66971 4.74294 5.07910 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 37 38 39 40 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.549034 -0.550932 -0.549991 -0.575573 -0.549070 -0.616519 -0.624568 -0.322311 0.081357 0.097125 -0.186676 -0.158762 0.310693 0.307078 0.282921 0.521071 0.123054 0.774437 -0.086294 -0.090255 -0.094394 0.311881 0.317791 0.328092 0.327072 0.154070 0.146307 0.108291 0.101455 0.187630 0.126743 0.118536 0.133159 0.118169 0.127717 0.130540 0.134365 0.131105 0.117307 0.336415 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 21 O O O N N N N C C C C C C C C C C C C C C -0.549034 -0.550932 -0.549991 -0.575573 -0.212655 0.013152 0.030596 -0.021935 0.081357 0.097125 -0.078385 -0.057307 0.310693 0.307078 0.282921 0.521071 0.310684 0.774437 0.292144 0.286170 0.288383 1.00000 255.416 67.004 244.502 27.135 20.733 223.495 275.853 69.834 306.461 24.022 18.781 250.765 -0.0007 -0.0004 -0.0002 1.7836 3.8512 7.1647 23.2630 33.8144 42.2756 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7731 33.8051 42.1664 49.0896 70.3555 89.8827 104.8208 116.9560 137.4378 158.4484 161.2421 167.3701 176.7908 194.7036 214.0797 223.9444 237.2835 269.1867 292.3990 306.4632 318.9376 345.3754 355.5946 368.8512 388.9950 429.8982 465.6954 485.8823 491.6447 494.1152 516.0405 550.8782 563.7442 593.8368 601.9347 636.3259 645.5726 656.1771 688.4162 725.5403 747.0938 759.0980 775.6854 787.2497 818.6238 872.5100 892.1939 927.2061 942.9510 955.0078 958.7271 983.5438 1016.1516 1030.1086 1060.0724 1102.5174 1154.3750 1168.1995 1175.2272 1175.8116 1179.2227 1193.2037 1202.7017 1210.6164 1219.1783 1232.2866 1243.2891 1247.8576 1255.9256 1318.8448 1344.5537 1351.4967 1369.0753 1435.6931 1446.2959 1458.6575 1465.9205 1482.8074 1487.0173 1490.3693 1490.4389 1491.0587 1497.8921 1512.0793 1514.0957 1520.0271 1522.7628 1525.8698 1551.1821 1615.5250 1640.8848 1647.9903 1649.8710 1694.0280 1707.9288 3038.0649 3043.9657 3045.9962 3047.3447 3087.7727 3116.0971 3129.3148 3130.8024 3155.3934 3156.0497 3163.7045 3198.5521 3204.8978 3249.4874 3589.0491 3613.0919 3618.8529 3718.3321 3747.6948 4.7496 4.6399 4.2311 3.0186 3.2851 3.1381 5.2271 1.3938 2.0862 1.2633 1.5698 2.6321 1.4947 2.8104 2.6509 2.9800 4.1828 4.1299 3.9103 5.1612 2.5687 4.0645 2.8895 4.7068 1.2340 3.1379 5.5151 4.5019 1.1002 4.2365 3.0875 5.5154 3.3655 5.9910 1.2911 4.3568 1.1985 4.1921 4.5400 7.4690 7.0719 5.0461 5.7686 5.4337 4.0899 1.4314 1.4334 1.7156 3.0044 4.0996 2.6439 2.4557 8.4383 1.5139 4.9932 4.7474 2.0654 1.2514 1.2539 1.2506 1.9992 1.6688 1.4412 1.4014 1.5375 1.5533 2.5101 2.6718 1.6022 2.9302 2.7943 3.6464 1.7815 2.4431 1.9670 3.1108 1.2853 1.1777 1.1500 1.0828 1.0696 1.1336 1.5493 1.0993 1.0503 1.0565 2.5965 2.4613 5.4397 7.0116 1.4499 1.4168 6.3404 2.9170 6.1411 1.0331 1.0349 1.0360 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