Gaussian 16 GINC-ART GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 16-Sep-2020 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 280.19349999999986 -1 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8632,-2.3202,.3787;-5.1631,-1.377,-.4597;-5.5417,.752,.2845;-1.4207,1.4259,-.3425;5.9708,.1747,-.0725;-.492,.3791,-.1351;-.9616,-.9307,.1175;-.9186,2.7732,-.6013;.9016,.5667,-.1653;1.7843,-.4977,.0453;-2.7754,1.1507,-.2939;-2.4238,-1.1975,.1628;-3.3295,-.045,-.0642;-.0771,-1.9972,.3285;1.296,-1.7762,.2916;3.2129,-.2682,.0051;-.746,3.5258,.7041;-4.7892,-.1464,-.0497;4.0702,-1.2811,-.4086;3.7315,.9656,.3802;5.4291,-1.0113,-.4294;5.1055,1.1349,.3242;-.0125,2.7979,-1.2142;-1.6546,3.3208,-1.2063;1.3065,1.5499,-.3751;-3.3866,2.0313,-.4675;-.4407,-3.0014,.5287;1.9452,-2.6245,.4899;-1.6876,3.5785,1.261;-.0032,3.0469,1.3501;-.4125,4.5499,.5089;3.7308,-2.2557,-.7419;3.1255,1.7878,.7446;6.1404,-1.765,-.7511;5.562,2.0757,.614; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 20 21 22 12 18 18 6 8 11 21 22 7 9 12 14 17 23 24 10 25 15 16 13 26 13 18 15 27 28 19 20 29 30 31 21 32 22 33 34 35 1.2248 1.3499 1.2186 1.4147 1.4609 1.3832 1.3518 1.3521 1.4142 1.4065 1.487 1.4015 1.5167 1.0942 1.0989 1.3987 1.0838 1.3906 1.4475 1.3377 1.0859 1.4833 1.4633 1.3913 1.0866 1.0865 1.39 1.3899 1.0952 1.0947 1.0946 1.3856 1.0845 1.3855 1.0845 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 21 4 4 7 6 6 12 4 4 4 17 17 23 6 6 10 9 9 15 4 4 13 1 1 7 11 11 12 7 7 15 10 10 14 10 10 19 8 8 8 29 29 30 2 2 3 16 16 21 16 16 22 5 5 19 5 5 20 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 22 7 9 9 12 14 14 17 23 24 23 24 24 10 25 25 15 16 16 13 26 26 7 13 13 12 18 18 15 27 27 14 28 28 19 20 20 29 30 31 30 31 31 3 13 13 21 32 32 22 33 33 19 34 34 20 35 35 118.8657 119.3781 121.7561 116.3637 119.5734 123.2721 117.1546 119.8768 121.4742 118.649 110.1371 113.8692 109.0807 112.1276 107.6262 103.5912 121.3693 119.6909 118.9285 120.3124 119.8681 119.8194 126.1242 112.5996 121.2761 121.5063 121.3422 117.1515 117.8959 118.4791 123.625 119.867 121.3194 118.8124 119.8225 122.7089 117.4431 120.0961 120.0989 119.8051 111.3269 111.5952 110.2093 107.7188 107.9149 107.9263 125.7547 109.6614 124.5838 117.8698 123.5949 118.5096 117.8765 123.7238 118.3658 124.0471 115.149 120.8025 124.0378 115.1407 120.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 6 6 6 11 11 11 6 6 8 8 22 22 21 21 4 4 9 9 4 4 7 7 6 6 14 14 6 6 12 12 4 4 4 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 15 15 4 4 26 26 1 1 7 7 11 11 12 12 7 7 27 27 10 10 20 20 10 10 19 19 16 16 32 32 16 16 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 6 6 6 6 8 8 8 8 8 8 11 11 11 11 21 21 22 22 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 9 7 9 17 23 24 17 23 24 13 26 13 26 19 34 20 35 12 14 12 14 10 25 10 25 1 13 1 13 15 27 15 27 29 30 31 29 30 31 29 30 31 15 16 15 16 14 28 14 28 19 20 19 20 12 18 12 18 11 18 11 18 2 3 2 3 10 28 10 28 21 32 21 32 22 33 22 33 5 34 5 34 5 35 5 35 179.9582 -0.0244 0.0394 -179.9432 -90.0064 36.9332 152.082 89.9104 -143.15 -28.0012 -0.0633 179.9865 -179.9797 0.0701 0.0058 179.578 -0.0098 179.5097 0.0161 179.998 179.9997 -0.0183 -179.9994 -1.237 0.0176 178.78 179.9757 -0.0513 -0.0068 179.9663 0.0133 179.6031 179.9955 -0.4147 -57.7736 62.6192 -177.4828 174.3208 -65.2864 54.6115 61.032 -178.5752 -58.6773 -0.0119 179.9094 -178.7835 1.1378 0.0061 -178.1115 -179.9152 1.9672 -149.9182 30.0891 30.0035 -149.9891 0.0254 -179.9971 179.9716 -0.0509 -179.9951 0.0286 0.0318 -179.9445 150.017 -29.9953 -30.0069 149.9808 -0.0068 178.2084 -179.6068 -1.3916 -179.9999 1.8769 -0.0072 -178.1304 179.9963 2.1525 0.0036 -177.8402 0.0024 -179.5467 178.2234 -1.3257 0.0053 -179.4883 177.9672 -1.5263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00496 0.00643 0.00830 0.01115 0.01424 0.01599 0.01695 0.01745 0.01945 0.01978 0.02014 0.02090 0.02130 0.02165 0.02185 0.02223 0.02239 0.02246 0.02264 0.02277 0.02293 0.02315 0.02328 0.02591 0.03101 0.04323 0.05034 0.05391 0.05588 0.05794 0.09708 0.12347 0.12962 0.14879 0.15671 0.15803 0.15893 0.15995 0.15998 0.16000 0.16017 0.16035 0.16056 0.16086 0.22010 0.22052 0.22341 0.22406 0.22908 0.23189 0.23906 0.24083 0.24412 0.24847 0.25004 0.25113 0.25385 0.25780 0.27036 0.28540 0.30871 0.31068 0.32671 0.33837 0.34218 0.34263 0.34285 0.34815 0.35080 0.35233 0.35266 0.35330 0.35383 0.35395 0.35462 0.35513 0.35739 0.36988 0.38679 0.40177 0.41865 0.43269 0.43366 0.44738 0.45459 0.45783 0.46152 0.46503 0.47484 0.47590 0.48471 0.52137 0.52772 0.53916 0.57008 0.64891 0.91374 0.94427 -2.66973843e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.35012 2.37288 2.39155 2.63208 2.78826 2.57569 2.53552 2.53561 2.67458 2.66420 2.81913 2.65596 2.89014 2.06466 2.06256 2.63504 2.04463 2.66937 2.80554 2.58994 2.04888 2.75391 2.91862 2.61128 2.04943 2.05015 2.65253 2.65238 2.06697 2.06595 2.06744 2.63236 2.04974 2.63228 2.04994 2.05658 2.05658 2.12990 2.08060 2.07164 2.03210 2.06729 2.12680 2.08906 2.14131 2.06619 2.07568 1.97630 1.89741 1.85983 1.94309 1.92279 1.85892 2.11147 2.09716 2.07419 2.07939 2.09972 2.10407 2.21134 2.02343 2.04841 2.08188 2.20285 1.99843 2.06643 2.02070 2.19602 2.12639 2.04129 2.11549 2.09382 2.09275 2.09623 2.11919 2.12768 2.03631 1.93101 1.95094 1.91317 1.88955 1.89028 1.88733 2.21412 2.05640 2.01251 2.08455 2.10996 2.08842 2.08457 2.11049 2.08785 2.16440 2.02947 2.08930 2.16443 2.02940 2.08933 3.08507 -0.06693 -0.00649 3.12469 -1.39209 0.77717 2.77451 1.69972 -2.41421 -0.41687 -0.00426 3.13763 -3.09750 0.04438 0.00075 3.13656 0.00000 3.13461 -0.01312 3.12563 3.13864 -0.00579 -3.12055 -0.00837 0.01050 3.12269 -3.09340 0.04004 0.05105 -3.09870 -0.00336 3.13256 3.13550 -0.01176 -1.05060 1.05669 -3.13410 3.08842 -1.08749 1.00492 1.03014 3.13742 -1.05336 -0.00598 3.13342 -3.11854 0.02085 -0.00319 -3.11502 3.14060 0.02878 -2.52038 0.62212 0.61898 -2.52170 0.03382 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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 0.00001 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 2.35012 2.37288 2.39155 2.63208 2.78826 2.57569 2.53552 2.53561 2.67458 2.66420 2.81913 2.65596 2.89014 2.06466 2.06256 2.63504 2.04463 2.66937 2.80554 2.58994 2.04888 2.75391 2.91862 2.61128 2.04943 2.05015 2.65253 2.65238 2.06697 2.06595 2.06744 2.63236 2.04974 2.63228 2.04994 2.05658 2.05658 2.12990 2.08060 2.07163 2.03210 2.06729 2.12680 2.08906 2.14131 2.06619 2.07568 1.97631 1.89741 1.85983 1.94309 1.92279 1.85892 2.11147 2.09716 2.07419 2.07939 2.09972 2.10407 2.21134 2.02344 2.04841 2.08187 2.20285 1.99843 2.06643 2.02070 2.19602 2.12639 2.04129 2.11549 2.09382 2.09275 2.09623 2.11919 2.12768 2.03631 1.93101 1.95095 1.91317 1.88955 1.89028 1.88733 2.21412 2.05640 2.01251 2.08455 2.10996 2.08842 2.08457 2.11049 2.08785 2.16440 2.02947 2.08930 2.16443 2.02940 2.08933 3.08507 -0.06693 -0.00649 3.12469 -1.39209 0.77717 2.77451 1.69972 -2.41421 -0.41686 -0.00426 3.13763 -3.09750 0.04438 0.00075 3.13656 0.00000 3.13461 -0.01312 3.12563 3.13864 -0.00579 -3.12056 -0.00837 0.01050 3.12269 -3.09340 0.04004 0.05105 -3.09870 -0.00336 3.13256 3.13550 -0.01176 -1.05060 1.05669 -3.13409 3.08842 -1.08748 1.00492 1.03014 3.13743 -1.05336 -0.00598 3.13342 -3.11854 0.02085 -0.00319 -3.11501 3.14060 0.02878 -2.52038 0.62211 0.61898 -2.52171 0.03382 -3.09943 -3.10807 0.04187 3.08469 -0.06617 -0.04808 3.08424 2.94950 -0.17402 -0.18305 2.97663 0.00793 3.11969 -3.12776 -0.01600 3.13992 0.02260 -0.00253 -3.11985 -3.13924 0.02759 0.00321 -3.11314 0.00057 -3.13505 3.11819 -0.01743 -0.00205 -3.13643 3.11463 -0.01975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000026 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.804005e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 20 21 22 12 18 18 6 8 11 21 22 7 9 12 14 17 23 24 10 25 15 16 13 26 13 18 15 27 28 19 20 29 30 31 21 32 22 33 34 35 1.2436 1.2557 1.2656 1.3928 1.4755 1.363 1.3417 1.3418 1.4153 1.4098 1.4918 1.4055 1.5294 1.0926 1.0915 1.3944 1.082 1.4126 1.4846 1.3705 1.0842 1.4573 1.5445 1.3818 1.0845 1.0849 1.4037 1.4036 1.0938 1.0933 1.094 1.393 1.0847 1.3929 1.0848 1.0883 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 21 4 4 7 6 6 12 4 4 4 17 17 23 6 6 10 9 9 15 4 4 13 1 1 7 11 11 12 7 7 15 10 10 14 10 10 19 8 8 8 29 29 30 2 2 3 16 16 21 16 16 22 5 5 19 5 5 20 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 22 7 9 9 12 14 14 17 23 24 23 24 24 10 25 25 15 16 16 13 26 26 7 13 13 12 18 18 15 27 27 14 28 28 19 20 20 29 30 31 30 31 31 3 13 13 21 32 32 22 33 33 19 34 34 20 35 35 122.0342 119.2094 118.696 116.4305 118.4469 121.8564 119.6941 122.6878 118.3841 118.928 113.2339 108.7136 106.5607 111.3306 110.1678 106.5082 120.9782 120.1584 118.8425 119.1404 120.305 120.5545 126.7006 115.9343 117.3651 119.2827 126.214 114.5015 118.3979 115.7776 125.8226 121.8332 116.9572 121.2088 119.9669 119.9059 120.1052 121.4206 121.9074 116.672 110.6386 111.7809 109.6166 108.2633 108.305 108.1359 126.8597 117.8229 115.3081 119.4361 120.8918 119.6576 119.4372 120.9221 119.625 124.0112 116.2801 119.7079 124.0128 116.2761 119.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 6 6 6 11 11 11 6 6 8 8 22 22 21 21 4 4 9 9 4 4 7 7 6 6 14 14 6 6 12 12 4 4 4 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 15 15 4 4 26 26 1 1 7 7 11 11 12 12 7 7 27 27 10 10 20 20 10 10 19 19 16 16 32 32 16 16 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 6 6 6 6 8 8 8 8 8 8 11 11 11 11 21 21 22 22 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 9 7 9 17 23 24 17 23 24 13 26 13 26 19 34 20 35 12 14 12 14 10 25 10 25 1 13 1 13 15 27 15 27 29 30 31 29 30 31 29 30 31 15 16 15 16 14 28 14 28 19 20 19 20 12 18 12 18 11 18 11 18 2 3 2 3 10 28 10 28 21 32 21 32 22 33 22 33 5 34 5 34 5 35 5 176.7614 -3.8348 -0.372 179.0318 -79.7608 44.5283 158.9675 97.3867 -138.3241 -23.8849 -0.2441 179.7727 -177.4738 2.543 0.0428 179.7116 0.0002 179.5997 -0.752 179.0853 179.831 -0.3317 -178.7946 -0.4796 0.6019 178.9169 -177.2386 2.294 2.9249 -177.5425 -0.1927 179.4827 179.6509 -0.6737 -60.1948 60.5437 -179.5705 176.9532 -62.3083 57.5775 59.0226 179.7612 -60.3531 -0.3425 179.5316 -178.6793 1.1948 -0.183 -178.4773 179.9432 1.649 -144.4072 35.6447 35.4651 -144.483 1.938 -177.584 -178.0791 2.399 176.7398 -3.7912 -2.755 176.7141 168.9931 -9.9711 -10.4883 170.5476 0.4543 178.7451 -179.2074 -0.9166 179.9041 1.2951 -0.1452 -178.7542 -179.8653 1.5809 0.1842 -178.3696 0.0329 -179.6251 178.6593 -0.9987 -0.1176 -179.7042 178.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 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-86.0340482,43.3674958,42.6665524,-18.7724622,-1.1861158,2.205047 C01 [X(C17H13N2O3)] 9.9071858 3.3085125 -0.1801334 0.000001450 -0.000001177 0.000001993 0.000001226 -0.000004131 -0.000001436 0.000000112 -0.000004072 -0.000004809 -0.000000522 -0.000001293 -0.000002686 0.000000161 0.000003167 0.000004075 0.000000189 -0.000000914 -0.000000377 0.000000795 -0.000000551 0.000001055 -0.000001211 -0.000002259 -0.000004416 0.000000073 0.000000092 0.000000161 0.000000406 0.000000801 0.000002235 0.000000205 -0.000002494 -0.000003262 0.000000739 -0.000001640 0.000000518 0.000000505 -0.000002444 -0.000001773 0.000001126 0.000000284 0.000003175 0.000001207 0.000001002 0.000003820 0.000000549 0.000001794 0.000002957 -0.000002276 0.000000503 -0.000005105 0.000000179 -0.000003340 -0.000002543 0.000001335 0.000001472 0.000004940 -0.000000665 0.000002787 0.000001475 0.000001356 0.000002511 0.000005459 -0.000000646 0.000003490 0.000002224 -0.000000557 -0.000002217 -0.000003864 -0.000000983 -0.000003006 -0.000005571 -0.000000446 -0.000000136 -0.000001084 -0.000000646 -0.000003169 -0.000004734 0.000001744 0.000000272 0.000004409 0.000001496 0.000001703 0.000005524 -0.000002818 0.000000763 -0.000005913 -0.000002488 0.000001727 -0.000003992 -0.000002846 0.000000199 -0.000006593 0.000002215 0.000000760 0.000006061 -0.000001403 0.000003020 -0.000000054 0.000001931 0.000002150 0.000007003 -0.000001493 0.000004346 0.000001126 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8479,-2.4039,.5121;-5.4437,-1.2825,-.1673;-5.4479,.9705,-.2616;-1.4259,1.3699,-.3579;6.0324,.2105,-.0898;-.5158,.3433,-.1171;-1.0172,-.9514,.1574;-.9933,2.7625,-.5826;.8768,.56,-.1526;1.7718,-.4866,.0668;-2.7607,1.0957,-.3295;-2.4767,-1.2548,.2147;-3.3419,-.1215,-.0865;-.0976,-1.9905,.3808;1.2671,-1.7784,.335;3.2355,-.2437,.0157;-.6611,3.5074,.7112;-4.8835,-.1588,-.1723;4.1197,-1.207,-.4947;3.8051,.9545,.4739;5.4855,-.9349,-.5249;5.1851,1.129,.399;-.143,2.7591,-1.2688;-1.8112,3.2619,-1.105;1.2684,1.5428,-.3789;-3.4211,1.9342,-.5203;-.5069,-2.9712,.5976;1.9519,-2.5965,.532;-1.5357,3.5506,1.3666;.1538,3.0261,1.2585;-.3559,4.5316,.4773;3.7515,-2.1494,-.8856;3.1885,1.7354,.906;6.1744,-1.6761,-.9253;5.6319,2.0543,.7574; 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 0 280.19349999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8479,-2.4039,.5121;-5.4437,-1.2825,-.1673;-5.4479,.9705,-.2616;-1.4259,1.3699,-.3579;6.0324,.2105,-.0898;-.5158,.3433,-.1171;-1.0172,-.9514,.1574;-.9933,2.7625,-.5826;.8768,.56,-.1526;1.7718,-.4866,.0668;-2.7607,1.0957,-.3295;-2.4767,-1.2548,.2147;-3.3419,-.1215,-.0865;-.0976,-1.9905,.3808;1.2671,-1.7784,.335;3.2355,-.2437,.0157;-.6611,3.5074,.7112;-4.8835,-.1588,-.1723;4.1197,-1.207,-.4947;3.8051,.9545,.4739;5.4855,-.9349,-.5249;5.1851,1.129,.399;-.143,2.7591,-1.2688;-1.8112,3.2619,-1.105;1.2684,1.5428,-.3789;-3.4211,1.9342,-.5203;-.5069,-2.9712,.5976;1.9519,-2.5965,.532;-1.5357,3.5506,1.3666;.1538,3.0261,1.2585;-.3559,4.5316,.4773;3.7515,-2.1494,-.8856;3.1885,1.7354,.906;6.1744,-1.6761,-.9253;5.6319,2.0543,.7574; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 20 21 22 12 18 18 6 8 11 21 22 7 9 12 14 17 23 24 10 25 15 16 13 26 13 18 15 27 28 19 20 29 30 31 21 32 22 33 34 35 1.2436 1.2557 1.2656 1.3928 1.4755 1.363 1.3417 1.3418 1.4153 1.4098 1.4918 1.4055 1.5294 1.0926 1.0915 1.3944 1.082 1.4126 1.4846 1.3705 1.0842 1.4573 1.5445 1.3818 1.0845 1.0849 1.4037 1.4036 1.0938 1.0933 1.094 1.393 1.0847 1.3929 1.0848 1.0883 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 21 4 4 7 6 6 12 4 4 4 17 17 23 6 6 10 9 9 15 4 4 13 1 1 7 11 11 12 7 7 15 10 10 14 10 10 19 8 8 8 29 29 30 2 2 3 16 16 21 16 16 22 5 5 19 5 5 20 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 22 7 9 9 12 14 14 17 23 24 23 24 24 10 25 25 15 16 16 13 26 26 7 13 13 12 18 18 15 27 27 14 28 28 19 20 20 29 30 31 30 31 31 3 13 13 21 32 32 22 33 33 19 34 34 20 35 35 122.0342 119.2094 118.696 116.4305 118.4469 121.8564 119.6941 122.6878 118.3841 118.928 113.2339 108.7136 106.5607 111.3306 110.1678 106.5082 120.9782 120.1584 118.8425 119.1404 120.305 120.5545 126.7006 115.9343 117.3651 119.2827 126.214 114.5015 118.3979 115.7776 125.8226 121.8332 116.9572 121.2088 119.9669 119.9059 120.1052 121.4206 121.9074 116.672 110.6386 111.7809 109.6166 108.2633 108.305 108.1359 126.8597 117.8229 115.3081 119.4361 120.8918 119.6576 119.4372 120.9221 119.625 124.0112 116.2801 119.7079 124.0128 116.2761 119.7099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 11 6 6 6 11 11 11 6 6 8 8 22 22 21 21 4 4 9 9 4 4 7 7 6 6 14 14 6 6 12 12 4 4 4 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 15 15 4 4 26 26 1 1 7 7 11 11 12 12 7 7 27 27 10 10 20 20 10 10 19 19 16 16 32 32 16 16 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 6 6 6 6 8 8 8 8 8 8 11 11 11 11 21 21 22 22 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 9 7 9 17 23 24 17 23 24 13 26 13 26 19 34 20 35 12 14 12 14 10 25 10 25 1 13 1 13 15 27 15 27 29 30 31 29 30 31 29 30 31 15 16 15 16 14 28 14 28 19 20 19 20 12 18 12 18 11 18 11 18 2 3 2 3 10 28 10 28 21 32 21 32 22 33 22 33 5 34 5 34 5 35 5 35 176.7614 -3.8348 -0.372 179.0318 -79.7608 44.5283 158.9675 97.3867 -138.3241 -23.8849 -0.2441 179.7727 -177.4738 2.543 0.0428 179.7116 0.0002 179.5997 -0.752 179.0853 179.831 -0.3317 -178.7946 -0.4796 0.6019 178.9169 -177.2386 2.294 2.9249 -177.5425 -0.1927 179.4827 179.6509 -0.6737 -60.1948 60.5437 -179.5705 176.9532 -62.3083 57.5775 59.0226 179.7612 -60.3531 -0.3425 179.5316 -178.6793 1.1948 -0.183 -178.4773 179.9432 1.649 -144.4072 35.6447 35.4651 -144.483 1.938 -177.584 -178.0791 2.399 176.7398 -3.7912 -2.755 176.7141 168.9931 -9.9711 -10.4883 170.5476 0.4543 178.7451 -179.2074 -0.9166 179.9041 1.2951 -0.1452 -178.7542 -179.8653 1.5809 0.1842 -178.3696 0.0329 -179.6251 178.6593 -0.9987 -0.1176 -179.7042 178.4552 -1.1314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00241 0.00287 0.00534 0.00676 0.00773 0.00868 0.01405 0.01613 0.01660 0.01666 0.01769 0.01818 0.02036 0.02077 0.02239 0.02269 0.02335 0.02416 0.02522 0.02597 0.02610 0.02735 0.02986 0.03043 0.03563 0.03861 0.04414 0.04452 0.04555 0.04695 0.05023 0.08332 0.10819 0.11288 0.11664 0.11753 0.11989 0.12043 0.12306 0.12520 0.12676 0.13006 0.13546 0.13557 0.16284 0.17155 0.18048 0.18383 0.18789 0.19130 0.19481 0.19642 0.20108 0.20800 0.21006 0.21417 0.21896 0.22555 0.22626 0.23819 0.24991 0.28242 0.28676 0.29228 0.29651 0.31284 0.32345 0.33500 0.34023 0.34155 0.34280 0.34776 0.35157 0.35257 0.35318 0.35417 0.36319 0.36463 0.36507 0.36697 0.37027 0.37434 0.39379 0.41194 0.41850 0.43384 0.44131 0.44352 0.46369 0.47226 0.47715 0.49234 0.49840 0.51578 0.51997 0.54113 0.57028 0.73676 0.75318 Angle between quadratic step and forces= 74.68 degrees. 1 2 0.00000864 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.35012 2.37288 2.39155 2.63208 2.78826 2.57569 2.53552 2.53561 2.67458 2.66420 2.81913 2.65596 2.89014 2.06466 2.06256 2.63504 2.04463 2.66937 2.80554 2.58994 2.04888 2.75391 2.91862 2.61128 2.04943 2.05015 2.65253 2.65238 2.06697 2.06595 2.06744 2.63236 2.04974 2.63228 2.04994 2.05658 2.05658 2.12990 2.08060 2.07164 2.03210 2.06729 2.12680 2.08906 2.14131 2.06619 2.07568 1.97630 1.89741 1.85983 1.94309 1.92279 1.85892 2.11147 2.09716 2.07419 2.07939 2.09972 2.10407 2.21134 2.02343 2.04841 2.08188 2.20285 1.99843 2.06643 2.02070 2.19602 2.12639 2.04129 2.11549 2.09382 2.09275 2.09623 2.11919 2.12768 2.03631 1.93101 1.95094 1.91317 1.88955 1.89028 1.88733 2.21412 2.05640 2.01251 2.08455 2.10996 2.08842 2.08457 2.11049 2.08785 2.16440 2.02947 2.08930 2.16443 2.02940 2.08933 3.08507 -0.06693 -0.00649 3.12469 -1.39209 0.77717 2.77451 1.69972 -2.41421 -0.41687 -0.00426 3.13763 -3.09750 0.04438 0.00075 3.13656 0.00000 3.13461 -0.01312 3.12563 3.13864 -0.00579 -3.12055 -0.00837 0.01050 3.12269 -3.09340 0.04004 0.05105 -3.09870 -0.00336 3.13256 3.13550 -0.01176 -1.05060 1.05669 -3.13410 3.08842 -1.08749 1.00492 1.03014 3.13742 -1.05336 -0.00598 3.13342 -3.11854 0.02085 -0.00319 -3.11502 3.14060 0.02878 -2.52038 0.62212 0.61898 -2.52170 0.03382 -3.09942 -3.10807 0.04187 3.08469 -0.06617 -0.04808 3.08424 2.94949 -0.17403 -0.18305 2.97662 0.00793 3.11969 -3.12776 -0.01600 3.13992 0.02260 -0.00253 -3.11985 -3.13924 0.02759 0.00322 -3.11314 0.00057 -3.13505 3.11819 -0.01743 -0.00205 -3.13643 3.11463 -0.01975 -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 2.35012 2.37288 2.39155 2.63208 2.78826 2.57569 2.53552 2.53561 2.67458 2.66420 2.81913 2.65596 2.89014 2.06466 2.06256 2.63504 2.04463 2.66937 2.80554 2.58994 2.04888 2.75391 2.91862 2.61128 2.04943 2.05015 2.65253 2.65238 2.06697 2.06595 2.06744 2.63236 2.04974 2.63228 2.04994 2.05658 2.05658 2.12990 2.08060 2.07164 2.03210 2.06729 2.12680 2.08906 2.14131 2.06619 2.07568 1.97631 1.89741 1.85983 1.94309 1.92279 1.85892 2.11147 2.09716 2.07419 2.07939 2.09972 2.10407 2.21134 2.02344 2.04841 2.08188 2.20285 1.99843 2.06643 2.02070 2.19602 2.12639 2.04129 2.11549 2.09382 2.09275 2.09623 2.11919 2.12768 2.03631 1.93101 1.95095 1.91317 1.88955 1.89028 1.88733 2.21412 2.05640 2.01251 2.08455 2.10996 2.08842 2.08457 2.11049 2.08785 2.16440 2.02947 2.08930 2.16443 2.02940 2.08933 3.08507 -0.06693 -0.00650 3.12469 -1.39208 0.77717 2.77452 1.69973 -2.41420 -0.41686 -0.00426 3.13763 -3.09750 0.04438 0.00075 3.13656 0.00000 3.13461 -0.01312 3.12563 3.13864 -0.00579 -3.12056 -0.00837 0.01050 3.12269 -3.09340 0.04004 0.05105 -3.09870 -0.00336 3.13256 3.13550 -0.01176 -1.05059 1.05669 -3.13409 3.08842 -1.08748 1.00492 1.03014 3.13743 -1.05336 -0.00598 3.13342 -3.11854 0.02085 -0.00319 -3.11501 3.14060 0.02878 -2.52039 0.62211 0.61897 -2.52171 0.03382 -3.09943 -3.10806 0.04187 3.08469 -0.06617 -0.04809 3.08424 2.94949 -0.17402 -0.18305 2.97662 0.00793 3.11969 -3.12776 -0.01600 3.13992 0.02260 -0.00253 -3.11985 -3.13924 0.02759 0.00321 -3.11314 0.00057 -3.13505 3.11819 -0.01743 -0.00205 -3.13643 3.11463 -0.01975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.076811e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 20 21 22 12 18 18 6 8 11 21 22 7 9 12 14 17 23 24 10 25 15 16 13 26 13 18 15 27 28 19 20 29 30 31 21 32 22 33 34 35 1.2436 1.2557 1.2656 1.3928 1.4755 1.363 1.3417 1.3418 1.4153 1.4098 1.4918 1.4055 1.5294 1.0926 1.0915 1.3944 1.082 1.4126 1.4846 1.3705 1.0842 1.4573 1.5445 1.3818 1.0845 1.0849 1.4037 1.4036 1.0938 1.0933 1.094 1.393 1.0847 1.3929 1.0848 1.0883 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 21 4 4 7 6 6 12 4 4 4 17 17 23 6 6 10 9 9 15 4 4 13 1 1 7 11 11 12 7 7 15 10 10 14 10 10 19 8 8 8 29 29 30 2 2 3 16 16 21 16 16 22 5 5 19 5 5 20 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 22 7 9 9 12 14 14 17 23 24 23 24 24 10 25 25 15 16 16 13 26 26 7 13 13 12 18 18 15 27 27 14 28 28 19 20 20 29 30 31 30 31 31 3 13 13 21 32 32 22 33 33 19 34 34 20 35 35 122.0342 119.2094 118.696 116.4305 118.4469 121.8564 119.6941 122.6878 118.3841 118.928 113.2339 108.7136 106.5607 111.3306 110.1678 106.5082 120.9782 120.1584 118.8425 119.1404 120.305 120.5545 126.7006 115.9343 117.3651 119.2827 126.214 114.5015 118.3979 115.7776 125.8226 121.8332 116.9572 121.2088 119.9669 119.9059 120.1052 121.4206 121.9074 116.672 110.6386 111.7809 109.6166 108.2633 108.305 108.1359 126.8597 117.8229 115.3081 119.4361 120.8918 119.6576 119.4372 120.9221 119.625 124.0112 116.2801 119.7079 124.0128 116.2761 119.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 6 6 6 11 11 11 6 6 8 8 22 22 21 21 4 4 9 9 4 4 7 7 6 6 14 14 6 6 12 12 4 4 4 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 15 15 4 4 26 26 1 1 7 7 11 11 12 12 7 7 27 27 10 10 20 20 10 10 19 19 16 16 32 32 16 16 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 6 6 6 6 8 8 8 8 8 8 11 11 11 11 21 21 22 22 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 9 7 9 17 23 24 17 23 24 13 26 13 26 19 34 20 35 12 14 12 14 10 25 10 25 1 13 1 13 15 27 15 27 29 30 31 29 30 31 29 30 31 15 16 15 16 14 28 14 28 19 20 19 20 12 18 12 18 11 18 11 18 2 3 2 3 10 28 10 28 21 32 21 32 22 33 22 33 5 34 5 34 5 35 5 176.7614 -3.8348 -0.372 179.0318 -79.7608 44.5283 158.9675 97.3867 -138.3241 -23.8849 -0.2441 179.7727 -177.4738 2.543 0.0428 179.7116 0.0002 179.5997 -0.752 179.0853 179.831 -0.3317 -178.7946 -0.4796 0.6019 178.9169 -177.2386 2.294 2.9249 -177.5425 -0.1927 179.4827 179.6509 -0.6737 -60.1948 60.5437 -179.5705 176.9532 -62.3083 57.5775 59.0226 179.7612 -60.3531 -0.3425 179.5316 -178.6793 1.1948 -0.183 -178.4773 179.9432 1.649 -144.4072 35.6447 35.4651 -144.483 1.938 -177.584 -178.0791 2.399 176.7398 -3.7912 -2.755 176.7141 168.9931 -9.9711 -10.4883 170.5476 0.4543 178.7451 -179.2074 -0.9166 179.9041 1.2951 -0.1452 -178.7542 -179.8653 1.5809 0.1842 -178.3696 0.0329 -179.6251 178.6593 -0.9987 -0.1176 -179.7042 178.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 35 35 35 1.00e+00 60 F 0.000000 2.908159 0.000000 4.329503 2.254958 0.000000 4.125624 4.818198 4.042931 0.000000 9.276698 11.573077 11.506622 7.552549 0.000000 3.658118 5.189430 4.973838 1.392836 6.549593 0.000000 2.363692 4.450769 4.847687 2.412713 7.148953 1.415324 0.000000 5.597338 6.028400 4.812270 1.475482 7.490987 2.509422 3.787057 0.000000 4.806239 6.583639 6.338913 2.449582 5.167757 1.409836 2.442882 2.921205 0.000000 5.021552 7.263054 7.372512 3.721801 4.320084 2.440435 2.828891 4.315553 1.394404 0.000000 3.600461 3.589030 2.690940 1.362994 8.840743 2.377103 2.732721 2.442556 3.681001 4.817057 0.000000 1.243632 2.991653 3.742522 2.884677 8.639696 2.551321 1.491818 4.356085 3.830725 4.319917 2.429384 0.000000 2.410777 2.402588 2.378684 2.443139 9.380109 2.864170 2.480420 3.752265 4.273872 5.128956 1.370538 1.457306 0.000000 2.784365 5.420656 6.148654 3.688168 6.530084 2.422755 1.405472 4.931739 2.781880 2.419665 4.137855 2.495850 3.773250 0.000000 4.166092 6.747889 7.280333 4.200489 5.181098 2.808037 2.435885 5.154752 2.420331 1.412569 4.992547 3.782191 4.915894 1.381828 0.000000 6.474637 8.743109 8.772230 4.946893 2.835468 3.799319 4.313515 5.222849 2.497539 1.484626 6.153678 5.804428 6.579311 3.780723 2.516279 0.000000 6.305934 6.825585 5.504134 2.509280 7.504156 3.273861 4.507155 1.529395 3.434851 4.720750 3.362627 5.120671 4.581631 5.536535 5.639027 5.453208 0.000000 3.106865 1.255672 1.265554 3.785047 10.922420 4.396784 3.960477 4.882242 5.805013 6.667635 2.470791 2.672782 1.544467 5.154284 6.380507 8.121634 5.661264 0.000000 7.141032 9.569361 9.815002 6.116587 2.414862 4.902493 5.184434 6.473605 3.708865 2.519349 7.257410 6.634644 7.551183 4.377878 3.025245 1.403657 6.821664 9.069775 0.000000 7.452735 9.537132 9.282188 5.312974 2.414888 4.403801 5.194953 5.235448 3.020453 2.525254 6.616296 6.664058 7.249230 4.890043 3.732200 1.403578 5.149799 8.783463 2.389353 0.000000 8.525254 10.940641 11.101282 7.287460 1.341738 6.149500 6.538434 7.459807 4.859359 3.787217 8.494800 8.002918 8.875627 5.753741 4.387007 2.415059 7.683852 10.404012 1.392985 2.718597 0.000000 8.776285 10.913652 10.654612 6.658481 1.341788 5.777885 6.546355 6.465597 4.380545 3.790924 7.979159 8.026175 8.631812 6.134965 4.879275 2.414969 6.319122 10.166659 2.718559 1.392945 2.281085 0.000000 6.094622 6.756140 5.688139 2.098852 6.783808 2.702065 4.070138 1.092571 2.668708 3.998060 3.240560 4.874246 4.464072 5.028112 5.014897 4.699054 2.179079 5.673478 5.873657 4.677731 6.773394 5.816104 0.000000 5.982581 5.892899 4.380303 2.070358 8.477234 3.342482 4.469512 1.091462 3.928522 5.316243 2.489022 4.752416 3.850639 5.721238 6.079042 6.246219 2.163649 4.691465 7.451184 6.273810 8.437554 7.467242 1.750058 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8.261650 4.583485 2.334047 8.094197 6.657782 7.960153 0.000000 7.329892 9.207370 8.748458 4.798289 3.376996 4.087393 5.046535 4.556155 2.801106 2.765598 6.109725 6.443132 6.861414 4.995623 4.045287 2.170621 4.242317 8.361107 3.389185 1.084780 3.801807 2.147306 4.108131 5.601074 2.318373 6.764725 5.991855 4.520396 5.081863 3.316611 4.534965 4.314863 0.000000 9.165102 11.649531 11.938281 8.207594 2.068257 7.034984 7.308687 8.437699 5.801893 4.667195 9.374147 8.736113 9.678876 6.414266 5.067597 3.402143 8.733285 11.186933 2.151132 3.806731 1.088296 3.255957 7.726498 9.390816 5.893129 10.260261 6.973958 4.560763 9.592553 7.945313 9.118590 2.469092 4.889529 0.000000 9.583527 11.604321 11.179219 7.178077 2.068257 6.441065 7.321591 6.796361 5.066796 4.672697 8.516829 8.774687 9.272297 7.023504 5.824072 3.402064 6.458728 10.785943 3.806687 2.151118 3.255916 1.088295 6.160516 7.767076 4.537947 9.143579 7.935104 5.934937 7.347417 5.586194 6.486115 4.889476 2.468616 4.128200 0.000000 0.6870898 0.1385612 0.1177254 1 -991.002690410 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.15D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 8.15D+01 1.34D+00. 105 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 6.29D-01 7.70D-02. 105 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 3.08D-03 4.36D-03. 105 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 6.21D-06 1.94D-04. 90 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 8.04D-09 6.60D-06. 30 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 8.34D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 8.77D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 108 vectors. Isotropic polarizability for W= 0.000000 279.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT17939S 2020-09-16T09:31:00.000 -10.24788 -10.24507 -10.24071 -10.23271 -10.22730 -10.22594 -10.22589 -10.22172 -10.21415 -10.20141 -10.20083 -10.20064 -10.19516 -10.19425 -10.19353 -10.18396 -10.16802 -0.99733 -0.98412 -0.97924 -0.94303 -0.89220 -0.86712 -0.81960 -0.79493 -0.76769 -0.76190 -0.74902 -0.73429 -0.65555 -0.65132 -0.64301 -0.62892 -0.60464 -0.58210 -0.54392 -0.53149 -0.51188 -0.49988 -0.48340 -0.47469 -0.47050 -0.45765 -0.45356 -0.43947 -0.43226 -0.42761 -0.42575 -0.42133 -0.40186 -0.39687 -0.39221 -0.38825 -0.38216 -0.37104 -0.36746 -0.36053 -0.35701 -0.35600 -0.34578 -0.34259 -0.33898 -0.29715 -0.26596 -0.26401 -0.25954 -0.24297 -0.23375 -0.21019 -0.20514 -0.20060 -0.18808 -0.05750 -0.02862 -0.01465 0.00060 0.01794 0.07099 0.08855 0.10716 0.11733 0.12094 0.13149 0.13973 0.14442 0.15530 0.15928 0.16194 0.17259 0.17711 0.19053 0.19618 0.20017 0.20943 0.21348 0.21930 0.23447 0.24652 0.26044 0.26747 0.29366 0.29816 0.30714 0.31315 0.32281 0.33194 0.34718 0.36073 0.38020 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1.72387 1.73458 1.73787 1.75089 1.75635 1.76460 1.77246 1.78164 1.80754 1.82452 1.82830 1.84402 1.85524 1.86345 1.87222 1.87748 1.88061 1.88900 1.90074 1.91543 1.93025 1.93208 1.94273 1.94540 1.95202 1.95753 1.96874 1.97629 1.98642 1.98923 2.00594 2.02817 2.04285 2.04831 2.06150 2.06658 2.07347 2.07978 2.09351 2.10976 2.12163 2.12253 2.13388 2.13511 2.14117 2.16494 2.18355 2.19607 2.21942 2.23015 2.23597 2.24888 2.27228 2.28229 2.28572 2.29490 2.30412 2.31657 2.33325 2.34391 2.35713 2.36785 2.39603 2.40079 2.41539 2.42458 2.42849 2.43332 2.45717 2.46402 2.46897 2.48210 2.49049 2.51237 2.51389 2.52681 2.53978 2.54763 2.56088 2.58308 2.59165 2.59938 2.61464 2.62049 2.62817 2.65163 2.67003 2.68017 2.68117 2.68598 2.70240 2.71454 2.72597 2.74655 2.76050 2.76937 2.77941 2.79079 2.81533 2.82312 2.83093 2.83741 2.85600 2.88474 2.89298 2.91885 2.93265 2.94298 2.96122 2.99535 3.03937 3.04777 3.05651 3.09642 3.12239 3.17666 3.18596 3.20054 3.21033 3.24392 3.26964 3.28814 3.30660 3.33018 3.34009 3.38145 3.40640 3.45751 3.47410 3.51262 3.53892 3.62917 3.73917 3.81919 3.90913 4.00643 4.08308 4.12207 4.13721 4.14488 4.16506 4.19266 4.22022 4.25302 4.31198 4.40458 4.42047 4.43304 4.44789 4.45669 4.51072 4.60877 4.66622 4.68449 4.79121 4.92004 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 O O O N N C C C 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 -0.594239 -0.649996 -0.669816 -0.545737 -0.471287 0.305038 0.011088 -0.079781 -0.154241 0.058058 0.100051 0.344942 -0.091438 -0.140222 -0.127722 0.075157 -0.321198 0.474929 -0.128146 -0.129097 0.078333 0.077880 0.138696 0.139700 0.117733 0.133110 0.104902 0.106796 0.126250 0.124836 0.126601 0.115088 0.115872 0.113933 0.113927 -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 22 O O O N N C C C C C C C C C C C C C C C C C -0.594239 -0.649996 -0.669816 -0.545737 -0.471287 0.305038 0.011088 0.198615 -0.036507 0.058058 0.233161 0.344942 -0.091438 -0.035321 -0.020925 0.075157 0.056489 0.474929 -0.013058 -0.013225 0.192265 0.191808 -1.00000 414.879 11.079 306.965 -3.690 -3.595 117.224 451.670 23.280 406.381 -8.459 -11.208 148.774 0.0006 0.0006 0.0008 5.4260 8.0234 12.6821 38.1357 42.9853 52.4020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0102 42.9390 52.1363 70.5209 74.1504 89.7868 100.4295 149.4997 179.2659 206.1874 219.6075 226.0205 252.6775 272.4642 333.9419 344.2562 384.0074 394.2249 409.1787 419.2654 423.4804 444.9626 491.7049 522.2568 533.1852 557.0045 603.3819 652.1838 658.6908 680.9819 694.9789 724.3558 744.9071 760.1881 766.2909 789.5181 806.9199 810.2681 838.4217 860.7609 868.1908 891.0328 893.5012 922.5992 962.0793 979.6755 986.5866 997.4416 1000.9411 1011.5432 1058.0645 1072.1399 1095.9497 1108.1811 1115.9688 1122.5949 1149.5840 1176.7389 1231.0562 1249.7700 1267.3357 1284.7184 1292.3168 1299.8430 1323.5760 1350.8136 1361.4841 1374.4633 1384.4800 1400.9940 1413.6545 1423.0321 1452.1300 1493.6232 1498.9727 1502.0929 1513.4370 1526.4066 1544.8814 1570.7373 1602.1485 1635.7380 1646.5709 1650.3891 1672.5257 1709.8100 3056.0337 3088.5154 3124.4840 3132.3239 3144.1146 3166.3886 3169.9076 3201.7487 3211.0473 3213.7548 3219.9446 3220.2893 3235.2114 7.2273 5.4317 5.9452 4.7531 8.0828 3.8195 3.9611 6.0014 6.7068 1.3649 4.0953 6.0836 3.6890 4.5232 5.1608 6.4504 4.7326 2.6655 4.1905 6.8889 7.1535 3.4706 5.3891 4.7303 4.3297 3.8037 5.3311 5.6332 5.8939 6.8240 4.1853 5.7948 8.5174 4.7720 3.9465 5.8909 1.1971 3.8978 1.5867 4.6089 1.6082 1.5905 1.2526 7.2041 2.4746 1.3625 1.3082 1.3100 1.4640 6.9730 4.3403 2.8067 1.8692 1.8869 2.6220 1.5654 1.6945 1.5376 1.9302 1.2673 2.5170 6.7481 2.0613 1.8564 2.9521 1.8628 6.9540 1.9959 2.2866 1.6222 2.7983 1.2625 2.0789 1.2831 1.7102 1.3879 1.8554 1.2613 2.4030 6.1795 6.9384 7.3663 6.1185 6.2336 8.8548 11.6539 1.0353 1.0623 1.1033 1.1026 1.1055 1.0878 1.0914 1.0886 1.0929 1.0931 1.0932 1.0904 1.0896 0.0062 0.0059 0.0095 0.0139 0.0262 0.0181 0.0235 0.0790 0.1270 0.0342 0.1164 0.1831 0.1388 0.1978 0.3391 0.4504 0.4112 0.2441 0.4134 0.7135 0.7559 0.4049 0.7677 0.7602 0.7252 0.6953 1.1435 1.4117 1.5067 1.8645 1.1910 1.7914 2.7846 1.6248 1.3654 2.1635 0.4592 1.5078 0.6572 2.0119 0.7142 0.7440 0.5892 3.6129 1.3495 0.7705 0.7502 0.7679 0.8642 4.2037 2.8628 1.9009 1.3228 1.3653 1.9239 1.1623 1.3194 1.2545 1.7235 1.1662 2.3819 6.5621 2.0283 1.8481 3.0471 2.0026 7.5947 2.2216 2.5824 1.8760 3.2948 1.5063 2.5829 1.6865 2.2641 1.8450 2.5039 1.7314 3.3790 8.9828 10.4933 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