Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 322.1689999999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;11;1;2;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.2413,-1.3272,1.5458;-2.1959,3.0566,.3445;-1.6966,-1.122,-1.5337;4.3013,.3176,.3018;7.6665,-.599,.5197;6.5977,1.212,1.1642;-4.367,-.2024,-.2773;-2.3566,.9597,-.6826;-.2046,.3833,-.5354;.9164,-.3421,-.6606;6.595,.0665,.6257;-3.7575,.9265,-.9773;-5.793,-.3168,-.6141;-4.2025,-.0654,1.1765;-6.4101,-1.4928,.1374;-4.8565,-1.2481,1.8851;-1.6995,2.011,-.054;-.2246,1.6806,.0731;-1.4493,-.0572,-.9828;1.9681,.2417,-.1831;3.2802,-.3822,-.2241;3.6687,-1.5845,-.715;5.0624,-1.6483,-.4771;5.3988,-.4676,.1433;-3.8516,.7792,-2.0594;-4.2254,1.8819,-.7124;-6.3224,.6064,-.3445;-5.9175,-.4779,-1.6909;-3.1478,-.053,1.4706;-4.6639,.868,1.5251;-7.4847,-1.5421,-.0653;-5.9697,-2.4479,-.1742;-4.3626,-2.1946,1.6331;-4.7875,-1.1173,2.9699;.354,2.4064,-.5045;.0393,1.6335,1.133;1.9979,1.237,.2907;3.0503,-2.3345,-1.1869;5.7326,-2.4582,-.7291; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 21 22 22 23 23 15 16 17 19 21 24 11 11 12 13 14 12 17 19 10 18 19 20 24 25 26 15 27 28 16 29 30 31 32 33 34 18 35 36 21 37 22 23 38 24 39 1.4281 1.428 1.2241 1.2241 1.345 1.3587 1.2658 1.2658 1.4615 1.4697 1.4695 1.4319 1.39 1.3955 1.3411 1.4331 1.3941 1.2942 1.396 1.0961 1.0963 1.526 1.0978 1.0959 1.526 1.095 1.098 1.0947 1.0969 1.097 1.0948 1.5168 1.0932 1.0933 1.4535 1.1027 1.3555 1.4153 1.0806 1.3755 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 21 12 12 13 12 12 17 10 10 18 9 5 5 6 7 7 7 8 8 25 7 7 7 15 15 27 7 7 7 16 16 29 1 1 1 13 13 31 1 1 1 14 14 33 2 2 8 9 9 9 17 17 35 3 3 8 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 4 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 16 15 15 15 24 24 21 21 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 17 19 19 19 12 12 19 19 12 12 17 17 18 19 10 10 10 19 19 19 10 10 18 18 9 9 5 5 6 6 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 8 8 8 10 10 37 37 4 4 20 20 21 21 38 38 22 22 39 39 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 15 16 16 16 21 21 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 19 19 19 19 10 10 18 18 18 18 18 18 19 19 19 19 20 20 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 31 32 14 33 34 20 22 11 23 8 25 26 8 25 26 15 27 28 15 27 28 16 29 30 16 29 30 7 25 26 7 25 26 2 18 2 18 3 9 3 9 20 20 17 35 36 17 35 36 3 8 3 8 21 37 4 23 4 23 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 9 35 36 9 35 36 4 22 4 22 23 38 23 38 24 39 24 39 4 11 4 11 -59.724 -179.718 63.5709 59.7686 -63.5654 179.7257 -179.9891 0.015 -179.9668 -0.0065 -176.8139 -60.1819 60.5244 60.7543 177.3863 -61.9074 -179.4806 -58.8476 60.4203 -56.6025 64.0305 -176.7016 179.5166 -61.4047 58.9507 56.6439 175.7225 -63.9221 -119.1486 122.5822 4.6786 60.8258 -57.4433 -175.3469 0.1205 -179.6369 -179.8573 0.3853 -0.0988 179.6645 179.879 -0.3578 -0.0802 179.9948 -179.9067 64.833 -64.6743 0.0243 -115.2359 115.2567 -0.1066 -179.8698 179.9627 0.1995 -179.983 -0.0171 179.9493 0.0009 -0.0913 179.9603 57.9354 176.5854 -64.1021 -63.2125 55.4374 174.75 178.8507 -62.4993 56.8133 -58.0305 64.0556 -176.6174 -179.9739 -57.8877 61.4393 63.0855 -174.8283 -55.5013 179.9884 -62.7523 62.7377 -0.2442 117.0151 -117.4949 179.9862 -0.0188 0.0159 -179.9891 -0.0171 179.9955 179.9877 0.0003 0.0121 179.9907 179.9995 -0.0219 -0.0036 179.9467 -179.9824 -0.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00280 0.00550 0.00746 0.00833 0.01010 0.01158 0.01390 0.01428 0.01676 0.01747 0.02055 0.02082 0.02147 0.02196 0.02201 0.02312 0.02483 0.02799 0.02900 0.03331 0.04277 0.04429 0.04514 0.05018 0.05105 0.05191 0.05613 0.05647 0.05766 0.06114 0.06354 0.06388 0.06774 0.07046 0.08371 0.08574 0.08884 0.08982 0.09299 0.10296 0.10390 0.10916 0.11611 0.11639 0.11647 0.13166 0.13355 0.14440 0.15104 0.15893 0.15974 0.16440 0.18009 0.19764 0.21393 0.21944 0.22475 0.23601 0.24000 0.24193 0.24561 0.24910 0.24991 0.25020 0.25400 0.25519 0.27445 0.28415 0.29263 0.29854 0.31453 0.32819 0.33629 0.33903 0.34008 0.34022 0.34066 0.34114 0.34180 0.34256 0.34265 0.34300 0.34357 0.34428 0.34621 0.34939 0.35280 0.35916 0.35990 0.37147 0.37944 0.39035 0.39804 0.40215 0.40698 0.41514 0.42044 0.44289 0.44819 0.46537 0.47258 0.50201 0.51388 0.53158 0.59230 0.75223 0.77590 0.78185 0.92163 0.93431 -1.92892689e-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 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 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.69440 2.69440 2.29533 2.28904 2.57864 2.55992 2.34332 2.33737 2.74350 2.77558 2.77574 2.76183 2.61301 2.65530 2.53671 2.75893 2.63693 2.43973 2.66989 2.06293 2.07785 2.88364 2.08867 2.07007 2.88260 2.06746 2.08903 2.06591 2.08100 2.08106 2.06585 2.88216 2.06936 2.06942 2.72651 2.05963 2.61322 2.66780 2.03924 2.59517 2.03844 1.93094 1.85118 1.95447 1.97500 1.92633 2.18585 2.12954 1.96754 2.23756 2.08546 1.96001 2.07348 2.17926 2.03537 2.06856 1.95314 1.89673 1.98565 1.87179 1.85109 1.90158 1.90879 1.95416 1.90437 1.90219 1.91045 1.88343 1.91160 1.91188 1.94325 1.90766 1.90901 1.87995 1.94262 1.86366 1.92054 1.92743 1.91053 1.89820 1.94253 1.92063 1.86340 1.91177 1.92731 1.89728 2.20804 2.21158 1.86356 1.78427 1.95690 1.95877 1.92868 1.92702 1.90586 2.20505 2.22883 1.84921 2.06892 2.17672 2.03754 2.02032 1.92268 2.34018 1.86075 2.19575 2.22669 1.84018 2.24000 2.20301 2.04865 1.94999 2.28455 -1.02301 -3.12781 1.09810 1.01990 -1.10279 3.12433 3.13960 -0.00022 -3.14081 0.00023 -2.75514 -0.69141 1.43029 1.33734 -2.88211 -0.76041 3.07503 -1.09796 0.98578 -0.99098 1.11922 -3.08022 -3.08778 -0.99568 1.08182 0.98967 3.08178 -1.12391 -1.78218 2.42249 0.39248 1.38521 -0.69331 -2.72332 0.01204 -3.13215 3.12991 -0.01427 0.01061 3.13809 -3.10814 0.01935 0.01107 3.13199 3.13047 1.06467 -1.08801 0.00832 -2.05747 2.07303 -0.01354 -3.14077 3.11049 -0.01674 3.13785 -0.00178 3.14140 0.00049 -0.00026 -3.14118 1.00706 3.07391 -1.11987 -1.13445 0.93241 3.02181 3.09256 -1.12376 0.96563 -1.00231 1.12552 -3.06870 -3.09699 -0.96916 1.11980 1.13186 -3.02350 -0.93454 -3.14070 -1.05498 1.05537 0.00349 2.08921 -2.08363 -3.13784 0.00143 0.00195 3.14122 0.00013 3.14136 -3.13923 0.00200 0.00001 3.14130 -3.14121 0.00008 -0.00015 3.14079 -3.14144 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 2.69440 2.69440 2.29533 2.28904 2.57864 2.55992 2.34332 2.33737 2.74350 2.77558 2.77574 2.76183 2.61302 2.65530 2.53671 2.75893 2.63694 2.43973 2.66989 2.06293 2.07785 2.88364 2.08867 2.07007 2.88260 2.06746 2.08903 2.06591 2.08100 2.08106 2.06585 2.88216 2.06936 2.06942 2.72651 2.05963 2.61322 2.66780 2.03924 2.59517 2.03844 1.93094 1.85118 1.95446 1.97500 1.92633 2.18585 2.12954 1.96754 2.23756 2.08546 1.96001 2.07348 2.17926 2.03537 2.06856 1.95314 1.89673 1.98565 1.87179 1.85109 1.90158 1.90879 1.95416 1.90437 1.90219 1.91045 1.88342 1.91160 1.91188 1.94325 1.90766 1.90901 1.87995 1.94262 1.86366 1.92054 1.92743 1.91053 1.89820 1.94253 1.92063 1.86340 1.91177 1.92731 1.89728 2.20804 2.21158 1.86356 1.78427 1.95690 1.95877 1.92868 1.92702 1.90586 2.20505 2.22883 1.84921 2.06892 2.17672 2.03754 2.02032 1.92268 2.34018 1.86075 2.19575 2.22669 1.84018 2.24000 2.20301 2.04865 1.94999 2.28455 -1.02301 -3.12781 1.09810 1.01990 -1.10279 3.12433 3.13959 -0.00022 -3.14081 0.00023 -2.75515 -0.69142 1.43029 1.33734 -2.88212 -0.76041 3.07503 -1.09795 0.98578 -0.99098 1.11922 -3.08023 -3.08778 -0.99568 1.08182 0.98967 3.08178 -1.12391 -1.78219 2.42248 0.39247 1.38521 -0.69331 -2.72332 0.01204 -3.13214 3.12991 -0.01427 0.01060 3.13809 -3.10814 0.01935 0.01106 3.13199 3.13047 1.06468 -1.08800 0.00832 -2.05748 2.07303 -0.01355 -3.14078 3.11049 -0.01674 3.13785 -0.00179 3.14140 0.00049 -0.00026 -3.14118 1.00706 3.07391 -1.11987 -1.13445 0.93241 3.02181 3.09256 -1.12376 0.96563 -1.00231 1.12552 -3.06870 -3.09699 -0.96916 1.11980 1.13186 -3.02350 -0.93454 -3.14069 -1.05498 1.05537 0.00350 2.08921 -2.08363 -3.13784 0.00143 0.00195 3.14122 0.00013 3.14136 -3.13923 0.00200 0.00001 3.14130 -3.14121 0.00008 -0.00015 3.14079 -3.14145 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.436990e-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 R38 R39 R40 R41 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 21 22 22 23 23 15 16 17 19 21 24 11 11 12 13 14 12 17 19 10 18 19 20 24 25 26 15 27 28 16 29 30 31 32 33 34 18 35 36 21 37 22 23 38 24 39 1.4258 1.4258 1.2146 1.2113 1.3646 1.3546 1.24 1.2369 1.4518 1.4688 1.4689 1.4615 1.3827 1.4051 1.3424 1.46 1.3954 1.2911 1.4128 1.0917 1.0996 1.526 1.1053 1.0954 1.5254 1.0941 1.1055 1.0932 1.1012 1.1013 1.0932 1.5252 1.0951 1.0951 1.4428 1.0899 1.3829 1.4117 1.0791 1.3733 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 21 12 12 13 12 12 17 10 10 18 9 5 5 6 7 7 7 8 8 25 7 7 7 15 15 27 7 7 7 16 16 29 1 1 1 13 13 31 1 1 1 14 14 33 2 2 8 9 9 9 17 17 35 3 3 8 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 4 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 24 13 14 14 17 19 19 18 19 19 20 6 24 24 8 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 8 18 18 17 35 36 35 36 36 8 9 9 21 37 37 20 22 22 23 38 38 24 39 39 11 23 23 110.6345 106.0648 111.9826 113.1589 110.3708 125.2402 122.0138 112.7317 128.2025 119.4882 112.3002 118.8019 124.8623 116.6181 118.5196 111.9065 108.6746 113.7691 107.2455 106.0595 108.9525 109.3657 111.9653 109.1126 108.9873 109.4605 107.9123 109.5264 109.5425 111.3403 109.3008 109.3784 107.7133 111.3037 106.7799 110.0387 110.4338 109.4653 108.7589 111.2987 110.0439 106.7651 109.5364 110.4265 108.7059 126.5113 126.7143 106.7741 102.2309 112.1221 112.2293 110.5053 110.4099 109.1978 126.3398 127.7027 105.9519 118.5402 124.7171 116.7426 115.7555 110.1617 134.0826 106.6129 125.8072 127.5799 105.4345 128.3423 126.2233 117.3788 111.7261 130.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 16 15 15 15 24 24 21 21 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 17 19 19 19 12 12 19 19 12 12 17 17 18 19 10 10 10 19 19 19 10 10 18 18 9 9 5 5 6 6 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 8 8 8 10 10 37 37 4 4 20 20 21 21 38 38 22 22 39 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 15 16 16 16 21 21 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 19 19 19 19 10 10 18 18 18 18 18 18 19 19 19 19 20 20 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 31 32 14 33 34 20 22 11 23 8 25 26 8 25 26 15 27 28 15 27 28 16 29 30 16 29 30 7 25 26 7 25 26 2 18 2 18 3 9 3 9 20 20 17 35 36 17 35 36 3 8 3 8 21 37 4 23 4 23 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 9 35 36 9 35 36 4 22 4 22 23 38 23 38 24 39 24 39 4 11 4 -58.6141 -179.2103 62.9166 58.4358 -63.1851 179.0108 179.8856 -0.0125 -179.9552 0.0132 -157.858 -39.615 81.9498 76.624 -165.133 -43.5681 176.1863 -62.9082 56.4812 -56.7788 64.1267 -176.4839 -176.917 -57.0482 61.9837 56.704 176.5727 -64.3954 -102.1113 138.7984 22.4872 79.3669 -39.7235 -156.0346 0.6897 -179.4587 179.3308 -0.8177 0.6079 179.7996 -178.0832 1.1085 0.634 179.4497 179.3627 61.0012 -62.3382 0.4769 -117.8846 118.7761 -0.776 -179.9531 178.2181 -0.959 179.7856 -0.1021 179.9892 0.028 -0.0151 -179.9762 57.7001 176.1223 -64.1641 -64.999 53.4232 173.1368 177.1909 -64.3869 55.3266 -57.428 64.4878 -175.8238 -177.4447 -55.5289 64.1596 64.8507 -173.2335 -53.545 -179.9487 -60.446 60.468 0.2002 119.7029 -119.3831 -179.7849 0.0819 0.1117 179.9786 0.0074 179.9866 -179.8649 0.1143 0.0007 179.983 -179.978 0.0043 -0.0087 179.9542 -179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.1689999999998 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2.07912 2.09643 2.11001 2.11953 2.12485 2.13779 2.14217 2.14707 2.16499 2.17273 2.18695 2.19194 2.20772 2.22904 2.23879 2.24958 2.25857 2.26798 2.28030 2.30595 2.31634 2.33058 2.34260 2.35250 2.37523 2.38090 2.38741 2.39195 2.40048 2.41641 2.42215 2.42826 2.43641 2.44463 2.46268 2.47976 2.48906 2.49113 2.50991 2.51503 2.53763 2.54830 2.57696 2.58333 2.59493 2.60042 2.60536 2.62289 2.63166 2.64406 2.64982 2.66926 2.67627 2.68284 2.68382 2.71177 2.71338 2.71861 2.72575 2.74695 2.75040 2.76095 2.78482 2.78862 2.79830 2.81184 2.81576 2.82581 2.85180 2.86136 2.86985 2.87064 2.88173 2.90840 2.92398 2.93623 2.94720 2.95901 2.97772 3.00621 3.01665 3.03203 3.03849 3.06305 3.08688 3.09755 3.14938 3.20460 3.24014 3.25447 3.27604 3.27746 3.28147 3.29579 3.32253 3.34959 3.37433 3.41006 3.43325 3.46778 3.47714 3.49636 3.52709 3.54651 3.67005 3.71199 3.82739 3.85320 3.94888 4.00389 4.02649 4.05681 4.06480 4.11548 4.15693 4.16785 4.29287 4.32493 4.37379 4.40048 4.44754 4.46613 4.56104 4.64266 4.66464 4.68202 4.69858 4.74284 4.87561 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 O O O O O O N 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 -0.507414 -0.520834 -0.519666 -0.467297 -0.437817 -0.434094 -0.443804 -0.537371 -0.366519 -0.270238 0.325633 0.105207 -0.049819 -0.050828 0.043795 0.043847 0.602303 -0.105629 0.849469 0.076924 0.345745 -0.131702 -0.079575 0.535606 0.142570 0.129057 0.097348 0.120889 0.119188 0.095604 0.115015 0.098969 0.098858 0.115428 0.196495 0.196532 0.152048 0.152044 0.164032 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3325 0.7935 -1.5614 4.6731 -202.6469 -138.9421 -134.5284 -6.3252 -3.2454 -2.5088 -43.9411 19.7637 24.1774 -6.3252 -3.2454 -2.5088 -421.8573 -27.3190 6.9652 60.6198 -24.2074 -166.6682 9.4890 4.8279 -24.1000 0.4143 -21783.3226 -1399.1720 -773.0400 -79.2141 175.1483 194.7312 -93.7358 196.2944 -82.0100 -3005.6005 -2853.9166 -357.3483 56.9883 95.3717 -11.4315 0 -1229.4065285 3.538E-9 1.946E-6 -32.6691119,14.6938278,17.9752842,-4.7026547,-2.4128907,-1.865233 C01 [X(C13H15N5O6)] -1.7045221 0.3121734 -0.6142835 0.000000288 -0.000003942 -0.000002573 -0.000001101 -0.000001564 0.000004427 0.000000466 0.000002357 -0.000001269 -0.000000153 0.000001618 0.000000962 0.000000257 0.000002985 -0.000000434 -0.000000436 0.000001139 0.000002127 0.000000000 -0.000001020 -0.000000581 -0.000000312 0.000000357 0.000001484 -0.000000296 0.000001003 0.000001120 0.000000216 0.000001622 0.000000230 0.000000100 0.000002095 0.000000625 -0.000000153 0.000000587 0.000001061 0.000000306 -0.000000331 -0.000001506 -0.000000270 -0.000003099 0.000000236 0.000000630 -0.000001812 -0.000003321 0.000000021 -0.000004576 -0.000001612 -0.000000799 -0.000000590 0.000003182 -0.000000698 -0.000000295 0.000003033 0.000000025 0.000001381 0.000000244 -0.000000070 0.000001239 0.000001108 0.000000085 0.000001976 0.000000240 0.000000626 0.000003243 -0.000001608 0.000000623 0.000003465 -0.000001735 0.000000191 0.000002406 0.000000001 0.000000028 0.000002104 0.000000571 -0.000000586 0.000000272 0.000002538 0.000000092 -0.000000302 -0.000000421 0.000000579 0.000001270 -0.000002093 -0.000000469 -0.000003592 0.000000817 -0.000000569 -0.000003256 0.000001376 0.000000797 -0.000001463 -0.000003954 0.000000888 -0.000001728 -0.000004447 0.000000289 -0.000004551 -0.000002761 -0.000000206 -0.000006153 -0.000001117 -0.000000907 0.000000510 0.000004313 -0.000000815 -0.000001803 0.000002836 -0.000000550 0.000000368 0.000002373 0.000000903 0.000003802 -0.000002628 0.000000978 0.000004279 -0.000002846 322.1689999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;11;1;2;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4998,-1.3582,1.3621;-2.453,2.9562,.718;-1.431,-.8746,-1.6171;4.4836,.2038,.2832;7.7221,-1.0372,.108;6.9183,.7388,1.1183;-4.3619,-.1775,-.1073;-2.2927,.9968,-.5151;-.1011,.5829,-.3566;1.0472,-.0778,-.5727;6.7945,-.2775,.4243;-3.6876,.8228,-.915;-5.5385,-.7327,-.789;-4.728,.31,1.2291;-6.1442,-1.8403,.0682;-5.359,-.8243,2.0303;-1.8067,2.0396,.2519;-.3058,1.8136,.4016;-1.2859,.1021,-.9155;2.1373,.3847,-.0582;3.3675,-.3325,-.2902;3.694,-1.4835,-.9836;5.0853,-1.6668,-.8292;5.5085,-.6156,-.0535;-3.6871,.4902,-1.9548;-4.1466,1.8204,-.8594;-6.3085,.0374,-.9781;-5.231,-1.1462,-1.7557;-3.832,.6641,1.7475;-5.4377,1.1554,1.1685;-7.0612,-2.2196,-.3903;-5.4247,-2.6691,.159;-4.6132,-1.6173,2.1961;-5.7045,-.4593,3.0012;.2529,2.6556,-.0204;-.0404,1.6985,1.4578;2.2029,1.2876,.5487;3.0047,-2.108,-1.5306;5.7044,-2.4559,-1.2261; Gaussian 16 GINC-DIZZY 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 0 322.1689999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;11;1;2;3;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4998,-1.3582,1.3621;-2.453,2.9562,.718;-1.431,-.8746,-1.6171;4.4836,.2037,.2832;7.7221,-1.0372,.108;6.9183,.7388,1.1183;-4.3619,-.1775,-.1073;-2.2927,.9968,-.5151;-.1011,.5829,-.3566;1.0472,-.0778,-.5727;6.7945,-.2775,.4243;-3.6876,.8228,-.915;-5.5385,-.7327,-.789;-4.728,.31,1.2291;-6.1442,-1.8403,.0682;-5.359,-.8243,2.0303;-1.8067,2.0396,.2519;-.3058,1.8136,.4016;-1.2859,.1021,-.9155;2.1373,.3847,-.0582;3.3675,-.3325,-.2902;3.694,-1.4835,-.9836;5.0853,-1.6668,-.8292;5.5085,-.6156,-.0534;-3.6871,.4902,-1.9548;-4.1466,1.8204,-.8594;-6.3085,.0374,-.9781;-5.231,-1.1462,-1.7557;-3.832,.6641,1.7475;-5.4377,1.1554,1.1685;-7.0612,-2.2196,-.3903;-5.4247,-2.6691,.159;-4.6132,-1.6173,2.1961;-5.7045,-.4593,3.0012;.2529,2.6556,-.0204;-.0404,1.6985,1.4578;2.2029,1.2876,.5487;3.0047,-2.108,-1.5306;5.7044,-2.4559,-1.2261; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 21 22 22 23 23 15 16 17 19 21 24 11 11 12 13 14 12 17 19 10 18 19 20 24 25 26 15 27 28 16 29 30 31 32 33 34 18 35 36 21 37 22 23 38 24 39 1.4258 1.4258 1.2146 1.2113 1.3646 1.3546 1.24 1.2369 1.4518 1.4688 1.4689 1.4615 1.3827 1.4051 1.3424 1.46 1.3954 1.2911 1.4128 1.0917 1.0996 1.526 1.1053 1.0954 1.5254 1.0941 1.1055 1.0932 1.1012 1.1013 1.0932 1.5252 1.0951 1.0951 1.4428 1.0899 1.3829 1.4117 1.0791 1.3733 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 21 12 12 13 12 12 17 10 10 18 9 5 5 6 7 7 7 8 8 25 7 7 7 15 15 27 7 7 7 16 16 29 1 1 1 13 13 31 1 1 1 14 14 33 2 2 8 9 9 9 17 17 35 3 3 8 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 4 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 24 13 14 14 17 19 19 18 19 19 20 6 24 24 8 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 8 18 18 17 35 36 35 36 36 8 9 9 21 37 37 20 22 22 23 38 38 24 39 39 11 23 23 110.6345 106.0648 111.9826 113.1589 110.3708 125.2402 122.0138 112.7317 128.2025 119.4882 112.3002 118.8019 124.8623 116.6181 118.5196 111.9065 108.6746 113.7691 107.2455 106.0595 108.9525 109.3657 111.9653 109.1126 108.9873 109.4605 107.9123 109.5264 109.5425 111.3403 109.3008 109.3784 107.7133 111.3037 106.7799 110.0387 110.4338 109.4653 108.7589 111.2987 110.0439 106.7651 109.5364 110.4265 108.7059 126.5113 126.7143 106.7741 102.2309 112.1221 112.2293 110.5053 110.4099 109.1978 126.3398 127.7027 105.9519 118.5402 124.7171 116.7426 115.7555 110.1617 134.0826 106.6129 125.8072 127.5799 105.4345 128.3423 126.2233 117.3788 111.7261 130.8951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 16 15 15 15 24 24 21 21 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 17 19 19 19 12 12 19 19 12 12 17 17 18 19 10 10 10 19 19 19 10 10 18 18 9 9 5 5 6 6 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 8 8 8 10 10 37 37 4 4 20 20 21 21 38 38 22 22 39 39 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 15 16 16 16 21 21 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 19 19 19 19 10 10 18 18 18 18 18 18 19 19 19 19 20 20 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 31 32 14 33 34 20 22 11 23 8 25 26 8 25 26 15 27 28 15 27 28 16 29 30 16 29 30 7 25 26 7 25 26 2 18 2 18 3 9 3 9 20 20 17 35 36 17 35 36 3 8 3 8 21 37 4 23 4 23 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 9 35 36 9 35 36 4 22 4 22 23 38 23 38 24 39 24 39 4 11 4 11 -58.6141 -179.2103 62.9166 58.4358 -63.1851 179.0108 179.8856 -0.0125 -179.9552 0.0132 -157.858 -39.615 81.9498 76.624 -165.133 -43.5681 176.1863 -62.9082 56.4812 -56.7788 64.1267 -176.4839 -176.917 -57.0482 61.9837 56.704 176.5727 -64.3954 -102.1113 138.7984 22.4872 79.3669 -39.7235 -156.0346 0.6897 -179.4587 179.3308 -0.8177 0.6079 179.7996 -178.0832 1.1085 0.634 179.4497 179.3627 61.0012 -62.3382 0.4769 -117.8846 118.7761 -0.776 -179.9531 178.2181 -0.959 179.7856 -0.1021 179.9892 0.028 -0.0151 -179.9762 57.7001 176.1223 -64.1641 -64.999 53.4232 173.1368 177.1909 -64.3869 55.3266 -57.428 64.4878 -175.8238 -177.4447 -55.5289 64.1596 64.8507 -173.2335 -53.545 -179.9487 -60.446 60.468 0.2002 119.7029 -119.3831 -179.7849 0.0819 0.1117 179.9786 0.0074 179.9866 -179.8649 0.1143 0.0007 179.983 -179.978 0.0043 -0.0087 179.9542 -179.9915 -0.0287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00245 0.00274 0.00461 0.00473 0.00492 0.00589 0.00668 0.00680 0.00749 0.01012 0.01218 0.01295 0.01381 0.01576 0.01591 0.02185 0.02318 0.02696 0.02781 0.03283 0.04061 0.04190 0.04401 0.04528 0.04709 0.04759 0.04775 0.05062 0.05077 0.05206 0.05260 0.05383 0.06048 0.06739 0.06984 0.07433 0.07667 0.07875 0.08863 0.09042 0.09213 0.09447 0.09587 0.10122 0.10310 0.10465 0.10635 0.11662 0.11845 0.12210 0.13399 0.14881 0.15012 0.16645 0.17746 0.17910 0.18781 0.18941 0.20562 0.20784 0.21209 0.21499 0.22335 0.23353 0.23948 0.24706 0.24999 0.25214 0.25673 0.26135 0.27289 0.27360 0.28007 0.28047 0.28553 0.28725 0.30525 0.30662 0.31060 0.32185 0.32400 0.32541 0.33094 0.33504 0.33512 0.33675 0.34153 0.34267 0.34380 0.34482 0.34500 0.35047 0.35457 0.35610 0.36117 0.37172 0.37989 0.38226 0.38942 0.39133 0.40282 0.41281 0.43879 0.44921 0.51200 0.52204 0.58197 0.71291 0.73503 0.85219 0.86818 Angle between quadratic step and forces= 70.80 degrees. 1 2 0.00000543 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 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.69440 2.69440 2.29533 2.28904 2.57864 2.55992 2.34332 2.33737 2.74350 2.77558 2.77574 2.76183 2.61301 2.65530 2.53671 2.75893 2.63693 2.43973 2.66989 2.06293 2.07785 2.88364 2.08867 2.07007 2.88260 2.06746 2.08903 2.06591 2.08100 2.08106 2.06585 2.88216 2.06936 2.06942 2.72651 2.05963 2.61322 2.66780 2.03924 2.59517 2.03844 1.93094 1.85118 1.95447 1.97500 1.92633 2.18585 2.12954 1.96754 2.23756 2.08546 1.96001 2.07348 2.17926 2.03537 2.06856 1.95314 1.89673 1.98565 1.87179 1.85109 1.90158 1.90879 1.95416 1.90437 1.90219 1.91045 1.88343 1.91160 1.91188 1.94325 1.90766 1.90901 1.87995 1.94262 1.86366 1.92054 1.92743 1.91053 1.89820 1.94253 1.92063 1.86340 1.91177 1.92731 1.89728 2.20804 2.21158 1.86356 1.78427 1.95690 1.95877 1.92868 1.92702 1.90586 2.20505 2.22883 1.84921 2.06892 2.17672 2.03754 2.02032 1.92268 2.34018 1.86075 2.19575 2.22669 1.84018 2.24000 2.20301 2.04865 1.94999 2.28455 -1.02301 -3.12781 1.09810 1.01990 -1.10279 3.12433 3.13960 -0.00022 -3.14081 0.00023 -2.75514 -0.69141 1.43029 1.33734 -2.88211 -0.76041 3.07503 -1.09796 0.98578 -0.99098 1.11922 -3.08022 -3.08778 -0.99568 1.08182 0.98967 3.08178 -1.12391 -1.78218 2.42249 0.39248 1.38521 -0.69331 -2.72332 0.01204 -3.13215 3.12991 -0.01427 0.01061 3.13809 -3.10814 0.01935 0.01107 3.13199 3.13047 1.06467 -1.08801 0.00832 -2.05747 2.07303 -0.01354 -3.14077 3.11049 -0.01674 3.13785 -0.00178 3.14140 0.00049 -0.00026 -3.14118 1.00706 3.07391 -1.11987 -1.13445 0.93241 3.02181 3.09256 -1.12376 0.96563 -1.00231 1.12552 -3.06870 -3.09699 -0.96916 1.11980 1.13186 -3.02350 -0.93454 -3.14070 -1.05498 1.05537 0.00349 2.08921 -2.08363 -3.13784 0.00143 0.00195 3.14122 0.00013 3.14136 -3.13923 0.00200 0.00001 3.14130 -3.14121 0.00008 -0.00015 3.14079 -3.14144 -0.00050 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.69440 2.69440 2.29533 2.28904 2.57864 2.55992 2.34332 2.33737 2.74350 2.77558 2.77574 2.76183 2.61302 2.65530 2.53671 2.75893 2.63694 2.43973 2.66989 2.06293 2.07785 2.88364 2.08867 2.07007 2.88260 2.06746 2.08903 2.06591 2.08100 2.08106 2.06585 2.88216 2.06936 2.06942 2.72651 2.05963 2.61322 2.66780 2.03924 2.59517 2.03844 1.93094 1.85118 1.95446 1.97500 1.92633 2.18585 2.12954 1.96754 2.23756 2.08546 1.96001 2.07348 2.17926 2.03537 2.06856 1.95314 1.89673 1.98565 1.87179 1.85109 1.90158 1.90879 1.95416 1.90437 1.90219 1.91045 1.88342 1.91160 1.91188 1.94325 1.90766 1.90901 1.87995 1.94262 1.86366 1.92054 1.92743 1.91053 1.89820 1.94253 1.92063 1.86340 1.91177 1.92731 1.89728 2.20804 2.21158 1.86356 1.78427 1.95690 1.95877 1.92868 1.92702 1.90586 2.20505 2.22883 1.84921 2.06892 2.17672 2.03754 2.02032 1.92268 2.34018 1.86075 2.19575 2.22669 1.84018 2.24000 2.20301 2.04865 1.94999 2.28455 -1.02301 -3.12781 1.09810 1.01990 -1.10279 3.12433 3.13960 -0.00022 -3.14081 0.00023 -2.75514 -0.69141 1.43029 1.33734 -2.88212 -0.76041 3.07503 -1.09795 0.98578 -0.99098 1.11922 -3.08023 -3.08778 -0.99568 1.08182 0.98967 3.08178 -1.12391 -1.78218 2.42248 0.39247 1.38521 -0.69331 -2.72332 0.01204 -3.13214 3.12991 -0.01427 0.01061 3.13809 -3.10814 0.01935 0.01106 3.13199 3.13047 1.06467 -1.08800 0.00832 -2.05748 2.07303 -0.01355 -3.14078 3.11049 -0.01674 3.13785 -0.00178 3.14140 0.00049 -0.00026 -3.14118 1.00706 3.07391 -1.11987 -1.13445 0.93241 3.02181 3.09256 -1.12376 0.96563 -1.00231 1.12552 -3.06870 -3.09699 -0.96916 1.11980 1.13186 -3.02350 -0.93454 -3.14070 -1.05498 1.05537 0.00349 2.08921 -2.08363 -3.13784 0.00143 0.00195 3.14122 0.00013 3.14136 -3.13923 0.00200 0.00001 3.14130 -3.14121 0.00008 -0.00015 3.14079 -3.14145 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.281173e-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 R38 R39 R40 R41 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 21 22 22 23 23 15 16 17 19 21 24 11 11 12 13 14 12 17 19 10 18 19 20 24 25 26 15 27 28 16 29 30 31 32 33 34 18 35 36 21 37 22 23 38 24 39 1.4258 1.4258 1.2146 1.2113 1.3646 1.3546 1.24 1.2369 1.4518 1.4688 1.4689 1.4615 1.3827 1.4051 1.3424 1.46 1.3954 1.2911 1.4128 1.0917 1.0996 1.526 1.1053 1.0954 1.5254 1.0941 1.1055 1.0932 1.1012 1.1013 1.0932 1.5252 1.0951 1.0951 1.4428 1.0899 1.3829 1.4117 1.0791 1.3733 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 21 12 12 13 12 12 17 10 10 18 9 5 5 6 7 7 7 8 8 25 7 7 7 15 15 27 7 7 7 16 16 29 1 1 1 13 13 31 1 1 1 14 14 33 2 2 8 9 9 9 17 17 35 3 3 8 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 4 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 24 13 14 14 17 19 19 18 19 19 20 6 24 24 8 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 8 18 18 17 35 36 35 36 36 8 9 9 21 37 37 20 22 22 23 38 38 24 39 39 11 23 23 110.6345 106.0648 111.9826 113.1589 110.3708 125.2402 122.0138 112.7317 128.2025 119.4882 112.3002 118.8019 124.8623 116.6181 118.5196 111.9065 108.6746 113.7691 107.2455 106.0595 108.9525 109.3657 111.9653 109.1126 108.9873 109.4605 107.9123 109.5264 109.5425 111.3403 109.3008 109.3784 107.7133 111.3037 106.7799 110.0387 110.4338 109.4653 108.7589 111.2987 110.0439 106.7651 109.5364 110.4265 108.7059 126.5113 126.7143 106.7741 102.2309 112.1221 112.2293 110.5053 110.4099 109.1978 126.3398 127.7027 105.9519 118.5402 124.7171 116.7426 115.7555 110.1617 134.0826 106.6129 125.8072 127.5799 105.4345 128.3423 126.2233 117.3788 111.7261 130.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 16 15 15 15 24 24 21 21 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 17 19 19 19 12 12 19 19 12 12 17 17 18 19 10 10 10 19 19 19 10 10 18 18 9 9 5 5 6 6 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 8 8 8 10 10 37 37 4 4 20 20 21 21 38 38 22 22 39 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 15 16 16 16 21 21 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 19 19 19 19 10 10 18 18 18 18 18 18 19 19 19 19 20 20 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 31 32 14 33 34 20 22 11 23 8 25 26 8 25 26 15 27 28 15 27 28 16 29 30 16 29 30 7 25 26 7 25 26 2 18 2 18 3 9 3 9 20 20 17 35 36 17 35 36 3 8 3 8 21 37 4 23 4 23 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 9 35 36 9 35 36 4 22 4 22 23 38 23 38 24 39 24 39 4 11 4 -58.6141 -179.2103 62.9166 58.4358 -63.1851 179.0108 179.8856 -0.0125 -179.9552 0.0132 -157.858 -39.615 81.9498 76.624 -165.133 -43.5681 176.1863 -62.9082 56.4812 -56.7788 64.1267 -176.4839 -176.917 -57.0482 61.9837 56.704 176.5727 -64.3954 -102.1113 138.7984 22.4872 79.3669 -39.7235 -156.0346 0.6897 -179.4587 179.3308 -0.8177 0.6079 179.7996 -178.0832 1.1085 0.634 179.4497 179.3627 61.0012 -62.3382 0.4769 -117.8846 118.7761 -0.776 -179.9531 178.2181 -0.959 179.7856 -0.1021 179.9892 0.028 -0.0151 -179.9762 57.7001 176.1223 -64.1641 -64.999 53.4232 173.1368 177.1909 -64.3869 55.3266 -57.428 64.4878 -175.8238 -177.4447 -55.5289 64.1596 64.8507 -173.2335 -53.545 -179.9487 -60.446 60.468 0.2002 119.7029 -119.3831 -179.7849 0.0819 0.1117 179.9786 0.0074 179.9866 -179.8649 0.1143 0.0007 179.983 -179.978 0.0043 -0.0087 179.9542 -179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 39 39 39 1.00e+00 60 F 0.000000 5.950215 0.000000 5.899249 4.601385 0.000000 11.146238 7.475469 6.305338 0.000000 14.280681 10.947753 9.315713 3.472520 0.000000 13.583135 9.638425 8.932914 2.628934 2.195674 0.000000 2.850184 3.760995 3.369806 8.862384 12.116510 11.383562 0.000000 5.173900 2.320757 2.336410 6.869082 10.238207 9.358226 2.413905 0.000000 6.903911 3.509863 2.341334 4.644678 8.002717 7.174394 4.335285 2.235903 0.000000 7.895563 4.808685 2.804890 3.552567 6.777743 6.164082 5.430065 3.508977 1.342371 0.000000 13.371004 9.801012 8.496043 2.364635 1.240030 1.236884 11.169508 9.224001 6.992800 5.836494 0.000000 4.224973 2.956758 2.909667 8.281764 11.605481 10.799356 1.451796 1.461497 3.637591 4.831845 10.624396 0.000000 2.437709 5.039778 4.192508 10.122734 13.294414 12.687600 1.468775 3.688014 5.610949 6.621748 12.400866 2.421033 0.000000 2.437173 3.526900 4.513731 9.260654 12.572856 11.654703 1.468859 3.073195 4.898619 6.062172 11.565446 2.437743 2.411808 0.000000 1.425812 6.087163 5.097669 10.824701 13.889565 13.355985 2.443819 4.819049 6.524601 7.431902 13.037516 3.754185 1.525958 2.824368 0.000000 1.425814 4.945623 5.360549 10.049254 13.223374 12.410009 2.445855 4.381563 5.943319 6.955104 12.271345 3.765893 2.826555 1.525404 2.344937 0.000000 5.899365 1.214635 3.482357 6.552785 10.014225 8.863835 3.402013 1.382748 2.324026 3.648026 8.909436 2.525883 4.763989 3.532754 5.822474 4.897327 0.000000 7.024848 2.452849 3.545149 5.054110 8.524093 7.338665 4.547076 2.335683 1.459961 2.521410 7.401804 3.761899 5.939933 4.743574 6.895593 5.928470 1.525173 0.000000 5.874009 3.489535 1.211310 5.893583 9.137243 8.476445 3.192697 1.405124 1.395406 2.364997 8.199451 2.507519 4.335619 4.060819 5.323836 5.111400 2.321191 2.371654 0.000000 8.924876 5.318489 4.092524 2.377966 5.765402 4.936382 6.523660 4.495292 2.266870 1.291052 4.728727 5.903803 7.791030 6.985302 8.576054 7.875184 4.288286 2.867352 3.540149 0.000000 10.057129 6.761006 5.008072 1.364558 4.429173 3.967306 7.733188 5.818523 3.588013 2.351266 3.501064 7.176324 8.928970 8.261865 9.637130 9.043235 5.717759 4.310158 4.715288 1.442807 0.000000 10.460948 7.771333 5.199861 2.252798 4.197154 4.444380 8.208072 6.497070 4.366515 3.024968 3.612372 7.733837 9.265072 8.890615 9.900685 9.564343 6.648041 5.365488 5.226694 2.601940 1.382859 0.000000 11.794526 8.977346 6.611423 2.257949 2.868365 3.597153 9.591117 7.850310 5.673032 4.347017 2.534282 9.119692 10.664870 10.219822 11.266594 10.861461 7.899682 6.533888 6.612723 3.673395 2.240894 1.411738 0.000000 12.114236 8.760127 7.118278 1.354650 2.259138 2.279199 9.880346 7.979446 5.744263 4.523510 1.412843 9.347723 11.072132 10.357993 11.717513 11.067529 7.788151 6.317776 6.886379 3.516541 2.172589 2.216058 1.373305 0.000000 4.725389 3.840319 2.658314 8.476517 11.694354 11.044453 2.077102 2.067291 3.927087 4.964532 10.775555 1.091658 2.506444 3.354533 3.944767 4.517148 3.287253 4.328671 2.645133 6.126273 7.294880 7.701953 9.103535 9.455029 0.000000 4.536070 2.578093 3.900213 8.854387 12.246153 11.292182 2.145583 2.057690 4.260317 5.537280 11.214116 1.099551 2.908723 2.642181 4.272212 4.100622 2.599696 4.042562 3.337618 6.495405 7.837167 8.509248 9.868613 9.990275 1.783376 0.000000 2.731410 5.124512 5.002943 10.866824 14.113524 13.410227 2.143218 4.154679 6.262177 7.367760 13.181530 2.736770 1.105275 2.728328 2.155847 3.270255 5.078168 6.410218 5.023395 8.502778 9.707469 10.117484 11.521475 11.871104 2.833833 2.804789 0.000000 3.372690 5.537712 3.812215 10.017698 13.087000 12.626147 2.100212 3.842554 5.591345 6.477462 12.252341 2.639298 1.095432 3.358919 2.154603 3.801862 5.089774 6.137807 4.222368 7.714726 8.760437 8.964774 10.370941 10.886596 2.258579 3.283280 1.779428 0.000000 3.369748 2.866235 4.410586 8.456146 11.793256 10.768992 2.104664 2.756792 4.284104 5.453560 10.749881 2.671220 3.361147 1.094055 3.799782 2.151054 2.868959 3.945553 3.726976 6.242715 7.548472 8.289341 9.570350 9.598307 3.709258 2.869196 3.735589 4.184154 0.000000 2.735574 3.514890 5.285247 10.006140 13.383337 12.363165 2.135746 3.570867 5.579689 6.826957 12.338303 2.741287 2.721513 1.105468 3.268602 2.160545 3.847939 5.230535 4.763415 7.712298 9.048441 9.746000 11.076536 11.155736 3.641697 2.494325 2.572099 3.726998 1.776223 0.000000 2.031773 7.018048 5.917177 11.815676 14.838938 14.368567 3.396558 5.753232 7.503200 8.388545 14.014840 4.573087 2.165304 3.803335 1.093231 3.271706 6.794370 7.907610 6.246641 9.565836 10.598612 10.796749 12.167037 12.676192 4.601680 5.003673 2.450743 2.523110 4.828466 4.056583 0.000000 2.078859 6.386467 4.724756 10.317105 13.247771 12.840665 2.721831 4.868461 6.259454 7.009652 12.453786 4.045260 2.158976 3.241189 1.101219 2.628619 5.938834 6.808548 5.095380 8.158153 9.108466 9.266152 10.603795 11.126405 4.179491 4.777649 3.065774 2.454106 4.021214 3.955436 1.783857 0.000000 2.078948 5.269605 5.021806 9.472487 12.524261 11.819003 2.728079 4.423719 5.631704 6.486697 11.621927 4.060870 3.248088 2.159424 2.630902 1.101250 5.002977 5.791874 4.869232 7.393195 8.457253 8.895998 10.159542 10.417001 4.746563 4.623036 3.960804 4.027519 2.452865 3.069840 3.611857 2.432020 0.000000 2.031562 5.239360 6.305829 10.565274 13.746947 12.818577 3.397774 5.111281 6.615022 7.648808 12.763120 4.587897 3.803695 2.164701 3.271529 1.093201 5.384814 6.408615 5.931227 8.459661 9.651493 10.259624 11.513028 11.622715 5.434472 4.746440 4.055408 4.829501 2.517917 2.457095 4.054849 3.611035 1.783266 0.000000 7.976231 2.820923 4.224682 4.899297 8.333231 7.028406 5.415770 3.078394 2.129498 2.899641 7.182860 4.436993 6.753648 5.645536 7.819440 6.914394 2.166887 1.095060 3.112843 2.951185 4.324652 5.468282 6.533735 6.190628 4.894331 4.556000 7.129074 6.894822 4.876285 6.003944 8.797788 7.785824 6.844711 7.370427 0.000000 7.146784 2.819583 4.243830 4.907208 8.340410 7.032747 4.964361 3.075339 2.130819 2.908849 7.189432 4.438395 6.417826 4.894281 7.191008 5.914434 2.165705 1.095088 3.119677 2.960862 4.335256 5.480126 6.544337 6.199153 5.138522 4.716519 6.926897 6.735132 3.940887 5.432339 8.249837 7.053608 5.696569 6.254650 1.785226 0.000000 9.132244 4.948802 4.750920 2.539099 6.005060 4.781294 6.758224 4.628846 2.573836 2.111281 4.852598 6.087367 8.111727 7.032456 8.926798 7.989863 4.090232 2.567422 3.964935 1.089909 2.164444 3.500086 4.351470 3.861612 6.449424 6.525543 8.737111 8.154552 6.184342 7.666857 9.950178 8.601535 7.590237 8.461268 2.449053 2.455106 0.000000 9.963150 7.777535 4.604822 3.289626 5.107443 5.517044 7.747256 6.223573 4.273807 2.978417 4.640587 7.331793 8.684907 8.559023 9.291340 9.180435 6.597663 5.483800 4.865373 3.022267 2.196115 1.079117 2.239571 3.267851 7.191014 8.186834 9.573034 8.294759 8.072909 9.445071 10.130915 8.615288 8.494802 9.955167 5.704907 5.717789 4.061632 0.000000 12.523824 9.980746 7.319031 3.292744 2.804221 4.144388 10.381465 8.739558 6.610200 5.269887 2.942352 9.952718 11.382628 11.068580 11.934955 11.647631 8.877522 7.549891 7.450107 4.707188 3.293323 2.246329 1.078696 2.190969 9.869715 10.745434 12.271426 11.026357 10.465245 11.955054 12.795188 11.216979 10.902691 12.329647 7.569747 7.580609 5.424448 2.739049 0.000000 0.6699360 0.0710778 0.0685545 1 -1229.40652854 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 6.30D+02 2.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 9.00D+01 2.71D+00. 117 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 9.19D-01 1.17D-01. 117 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 6.94D-03 1.23D-02. 117 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 2.17D-05 4.27D-04. 97 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 2.44D-08 1.62D-05. 29 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 2.19D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 3.05D-14 1.00D-09 XBig12= 2.02D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 714 with 120 vectors. Isotropic polarizability for W= 0.000000 294.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16808.100S 2021-11-12T00:37:15.000 -19.15166 -14.58474 -14.43466 -14.40674 -14.40389 -14.34040 -10.34713 -10.32886 -10.30549 -10.28687 -10.26259 -10.25940 -10.25775 -10.23339 -10.23204 -10.23192 -10.22016 -10.21416 -10.21238 -1.23249 -1.15614 -1.10529 -1.06826 -1.05554 -1.04041 -1.03691 -0.98446 -0.93261 -0.88463 -0.84912 -0.83126 -0.78112 -0.77341 -0.74573 -0.72957 -0.67447 -0.66205 -0.65541 -0.64680 -0.61607 -0.58563 -0.58208 -0.57033 -0.56833 -0.54856 -0.54359 -0.53424 -0.52538 -0.51536 -0.50634 -0.50165 -0.48341 -0.48141 -0.47579 -0.47098 -0.46502 -0.46061 -0.44527 -0.44397 -0.44085 -0.43713 -0.43478 -0.42490 -0.41598 -0.41215 -0.40202 -0.38906 -0.38124 -0.35956 -0.35200 -0.32440 -0.32128 -0.32083 -0.31358 -0.31311 -0.30976 -0.30144 -0.30126 -0.29429 -0.28336 -0.26080 -0.23477 -0.23119 -0.10640 -0.05366 -0.02179 0.03607 0.04753 0.08159 0.08622 0.09737 0.10271 0.10667 0.11525 0.11871 0.12021 0.12749 0.13310 0.14351 0.14724 0.15668 0.15838 0.16307 0.17086 0.17150 0.17442 0.17619 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2.71338 2.71861 2.72575 2.74695 2.75040 2.76095 2.78482 2.78862 2.79830 2.81184 2.81576 2.82581 2.85180 2.86136 2.86985 2.87064 2.88173 2.90840 2.92398 2.93623 2.94720 2.95901 2.97772 3.00621 3.01665 3.03203 3.03849 3.06305 3.08688 3.09755 3.14938 3.20460 3.24014 3.25447 3.27604 3.27746 3.28147 3.29579 3.32253 3.34959 3.37433 3.41006 3.43325 3.46778 3.47714 3.49636 3.52709 3.54651 3.67005 3.71199 3.82739 3.85320 3.94888 4.00389 4.02649 4.05681 4.06480 4.11548 4.15693 4.16785 4.29287 4.32493 4.37379 4.40048 4.44754 4.46613 4.56104 4.64266 4.66464 4.68202 4.69858 4.74284 4.87561 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 O O O O O O N 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 -0.507414 -0.520833 -0.519665 -0.467297 -0.437816 -0.434095 -0.443803 -0.537372 -0.366519 -0.270236 0.325633 0.105207 -0.049820 -0.050828 0.043795 0.043847 0.602302 -0.105629 0.849469 0.076923 0.345744 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7209 23.4695 30.2216 42.0236 49.1835 59.5812 84.5695 112.0788 130.9929 136.5865 160.2041 182.9020 195.9329 210.0574 225.9152 260.9071 273.9916 284.1662 293.7120 303.2160 354.0958 373.3644 410.9391 424.5485 446.8354 477.3471 494.4477 502.7222 560.8255 590.7702 591.5280 616.6969 627.0369 654.5100 670.8748 685.1691 734.2361 743.3341 759.7983 809.1544 814.6650 827.1644 838.8342 866.7178 878.8429 902.5138 922.5424 932.9910 949.4462 986.9481 1005.8468 1017.4154 1018.0273 1033.0819 1041.8170 1042.7235 1085.1649 1097.0871 1132.8678 1138.0837 1160.4981 1178.4770 1201.7773 1214.0967 1226.1430 1231.0243 1237.1570 1243.8062 1280.3184 1290.5999 1300.4937 1321.4829 1342.9947 1363.3127 1366.7657 1371.2724 1381.5668 1387.2204 1406.3980 1416.7231 1425.5541 1436.1163 1446.5364 1454.6317 1484.2164 1484.7122 1490.2753 1493.0692 1504.8170 1513.0103 1534.9509 1581.2318 1617.3436 1660.1645 1795.2505 1858.0176 2948.4104 2953.0864 2997.8262 3001.3882 3019.1656 3065.0450 3082.7697 3099.6238 3110.1250 3112.1403 3114.6738 3127.6759 3152.4035 3288.7253 3302.4106 8.1414 6.4751 3.1691 8.1068 7.8856 7.3371 7.9142 6.5827 5.9340 7.5520 7.1188 3.8430 6.8917 6.0832 4.4166 2.4172 4.5832 4.6880 3.0132 3.9544 1.9817 6.4235 5.3972 2.2275 6.3163 9.7488 2.7470 6.3967 8.3125 3.0570 5.1924 5.0685 2.2869 6.9545 4.4056 5.1240 10.5128 8.9309 5.7459 3.5845 12.2535 1.3115 4.8223 1.6324 3.1092 2.4651 1.3692 1.4939 2.5483 5.2490 4.4870 2.2584 2.3578 3.4213 2.0627 1.2808 3.8582 1.8558 4.3007 2.7093 2.7858 3.4678 1.1083 2.3579 3.0457 3.2542 1.2870 1.9086 6.1326 3.9744 1.4873 1.3612 1.1950 1.6821 2.2035 1.8719 1.4498 1.8804 1.4818 4.1516 1.5696 1.5268 3.2707 1.6414 1.1443 1.0940 1.0815 1.0855 1.1152 1.1205 6.9851 12.8275 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