Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 500.3353999999999 -1 1 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;13;14;15;16;17;18;3;4;5;6;7;8;9;10;11;12;1;2;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5485,-5.1311,-.6206;6.05,2.244,-1.3536;-.7505,-3.704,-.7579;2.088,-3.749,.0489;1.7535,.9482,2.0789;-2.2481,-5.3123,-2.0821;-2.6094,-4.9668,.3559;-.5642,-6.187,-.4725;.1692,2.1527,-.3196;-1.5973,4.0134,1.4253;-6.0402,2.4216,.7956;-5.1789,1.4137,-1.6966;-.1877,-3.2964,.4489;1.4919,-.6248,.3584;1.495,2.3639,-.7283;4.6548,.7874,.2631;-2.5005,3.3433,.61;6.9805,.3633,.281;-.5312,-2.0203,1.0547;.9806,-1.7447,1.1657;1.1592,-3.1255,.5118;-1.2682,-1.1573,.0587;-1.3223,-2.1768,2.3317;1.8196,.5949,.9124;2.3247,1.5799,-.1086;3.7832,1.6322,-.3962;4.3539,2.4934,-1.3098;-.6639,3.0412,-1.0384;5.8765,1.0216,-.162;-2.094,2.8396,-.6226;-2.9548,2.1871,-1.4282;-3.7989,3.1896,1.044;-4.3695,2.0029,-.9885;-4.7524,2.5619,.3405;1.3737,-1.7301,2.1898;-.7666,-1.0836,-.9134;-1.3835,-.1378,.4433;-1.4383,-1.2128,2.8393;-.8258,-2.8568,3.0333;-2.2791,-1.5382,-.132;-2.3243,-2.5766,2.1405;1.6194,-.7425,-.6443;3.882,3.2356,-1.9383;-.3562,4.079,-.8583;-.543,2.851,-2.1128;-2.6678,1.7818,-2.3914;-3.9965,3.6232,2.018;6.9215,-.3659,.9841;7.9073,.5748,-.0739;-1.2101,3.2837,1.9392;-6.5366,1.936,.1142; g16 Output=mol.log NProcShared=16 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 4 5 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 25 26 27 28 28 28 30 31 31 32 32 33 3 6 7 8 27 29 13 21 24 15 28 17 50 34 51 33 19 21 20 24 42 25 26 29 30 32 29 48 49 20 22 23 21 35 36 37 40 38 39 41 25 26 27 43 30 44 45 31 33 46 34 47 34 1.6408 1.6304 1.4512 1.4511 1.7149 1.7159 1.3926 1.2107 1.2206 1.4033 1.4143 1.3891 0.9729 1.373 0.9729 1.2263 1.4538 1.3592 1.4722 1.3791 1.0176 1.2989 1.3813 1.3146 1.3922 1.3776 1.3596 1.0147 1.0147 1.5407 1.51 1.5103 1.5382 1.0971 1.0964 1.0957 1.097 1.0956 1.096 1.0956 1.5059 1.4875 1.3791 1.081 1.5029 1.0973 1.0978 1.3475 1.4929 1.0837 1.3409 1.0843 1.4918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 3 3 6 6 7 27 1 15 17 34 3 3 19 20 20 24 9 26 10 10 30 29 29 48 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 19 19 19 36 36 37 19 19 19 38 38 39 5 5 14 15 15 24 16 16 25 2 2 26 9 9 9 30 30 44 2 2 16 17 17 28 30 30 33 17 17 34 12 12 31 11 11 32 1 1 1 1 1 1 2 3 9 10 11 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 8 7 8 8 29 13 28 50 51 19 21 21 24 42 42 25 29 30 32 32 48 49 49 20 22 23 22 23 23 19 21 35 21 35 35 13 20 20 36 37 40 37 40 40 38 39 41 39 41 41 14 25 25 24 26 26 25 27 27 26 43 43 30 44 45 44 45 45 16 18 18 28 31 31 33 46 46 34 47 47 31 34 34 32 33 33 103.3171 108.2626 108.1511 107.5818 107.5583 120.6357 89.19 112.2477 108.2974 101.9463 107.3022 121.5039 118.5164 95.9981 122.3448 119.7269 117.9269 111.9437 108.8509 120.2869 118.7994 120.9136 121.7719 121.7884 116.4397 87.4317 110.008 112.6528 115.1013 118.1373 111.1791 115.9351 114.1684 112.1684 85.5684 114.9124 111.5417 132.6732 135.555 91.0018 113.5764 110.5863 111.4697 107.2665 106.9067 106.6857 110.8553 111.6089 111.6721 107.295 107.7634 107.4347 128.83 118.4749 112.6948 120.2665 120.8544 118.8784 120.3248 115.9111 123.764 109.5955 121.1149 129.2896 109.6118 110.216 108.8868 110.382 110.6297 107.074 116.4525 119.2824 124.265 118.3106 121.1971 120.4924 119.2769 122.9086 117.8143 123.8579 114.2129 121.9292 120.9779 121.6735 117.3485 122.743 119.8509 117.4061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 7 8 29 29 27 27 1 1 28 15 15 15 50 50 51 51 3 3 3 21 21 21 3 3 19 19 24 24 24 42 42 42 20 20 42 42 9 9 29 29 26 26 10 10 32 32 10 10 30 30 48 48 49 49 13 13 13 22 22 22 23 23 23 13 13 13 20 20 20 23 23 23 13 13 13 20 20 20 22 22 22 14 14 19 19 35 35 5 5 14 14 15 15 24 24 16 16 25 25 9 9 44 44 45 45 17 17 28 28 30 30 46 46 17 17 47 47 12 12 31 31 1 1 1 2 2 2 2 3 3 9 9 9 9 10 10 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 3 3 3 27 27 29 29 13 13 15 28 28 28 17 17 34 34 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 24 24 24 24 25 25 26 26 29 29 30 30 30 30 32 32 32 32 29 29 29 29 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 13 13 13 26 43 16 18 19 21 25 30 44 45 30 32 32 33 20 22 23 20 22 23 4 20 4 20 19 21 35 19 21 35 5 25 5 25 24 26 25 27 2 18 28 31 28 31 34 47 34 47 2 16 2 16 14 21 35 14 21 35 14 21 35 36 37 40 36 37 40 36 37 40 38 39 41 38 39 41 38 39 41 4 13 4 13 4 13 15 26 15 26 16 27 16 27 2 43 2 43 17 31 17 31 17 31 33 46 33 46 12 34 12 34 11 33 11 33 11 32 11 32 173.8914 60.0009 -72.2897 -0.0068 -179.971 0.0046 179.9898 -121.7994 120.005 179.993 179.9998 -58.3178 58.8545 -88.3519 91.6909 -179.992 0.0175 -128.8913 -13.0685 111.5838 -0.0311 115.7917 -119.556 -39.8979 130.9559 -170.8227 0.0311 104.1947 -158.6785 -30.5502 -76.2511 20.8758 149.0041 -0.0094 179.7811 -179.5713 0.2192 -0.0298 179.6766 179.882 -0.0048 -0.0009 -179.9852 0.0062 -179.9773 179.9624 -0.0211 179.979 -0.0355 0.0222 -179.9923 -179.9836 0.0003 0.0043 179.9883 114.7954 0.0274 -111.6923 3.867 -110.901 137.3793 -130.7978 114.4342 2.7145 -49.8389 -170.4929 70.9979 46.9331 -73.7209 167.7699 -175.3357 64.0103 -54.4989 171.67 52.1262 -68.1511 71.9911 -47.5526 -167.83 -64.3221 176.1342 55.8568 53.8737 -116.5186 170.363 -0.0293 -74.5731 115.0347 -90.4789 89.8089 89.7067 -90.0054 -179.5836 0.2938 0.1268 -179.9958 0.0081 179.9685 -179.8743 0.0861 75.3414 -104.675 -46.2413 133.7423 -164.5713 15.4124 0.0195 -179.8424 -179.9637 0.1745 -179.9747 -0.0179 -0.1058 179.8509 179.9886 -0.0206 0.0041 179.9949 -0.0345 179.9744 -179.9909 0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00287 0.00351 0.00427 0.00614 0.00639 0.00811 0.00906 0.00964 0.01114 0.01167 0.01206 0.01426 0.01590 0.01720 0.01745 0.01827 0.01852 0.01887 0.01934 0.01962 0.01991 0.02090 0.02144 0.02253 0.02322 0.02444 0.02523 0.02544 0.02891 0.03044 0.03480 0.03759 0.03912 0.04584 0.04734 0.04978 0.05291 0.05675 0.05767 0.05854 0.05877 0.06812 0.07227 0.07413 0.07571 0.08747 0.09408 0.11252 0.12059 0.13437 0.15182 0.15682 0.15837 0.15908 0.15935 0.15978 0.15992 0.16004 0.16013 0.16044 0.16054 0.16118 0.16565 0.18207 0.18337 0.18814 0.19507 0.19782 0.21725 0.22072 0.23468 0.23487 0.23842 0.23923 0.24128 0.24400 0.24676 0.24860 0.24917 0.24961 0.25057 0.25158 0.25256 0.25494 0.25756 0.26106 0.26706 0.26918 0.27569 0.28178 0.28886 0.29958 0.30695 0.31112 0.31367 0.31716 0.32251 0.32863 0.33104 0.33576 0.33877 0.34002 0.34024 0.34060 0.34109 0.34131 0.34170 0.34202 0.34307 0.34350 0.34971 0.35476 0.35553 0.35875 0.35934 0.38822 0.40616 0.42838 0.43940 0.44310 0.44801 0.45201 0.46440 0.46665 0.47371 0.47774 0.47889 0.48453 0.49203 0.50492 0.50813 0.52251 0.52336 0.53253 0.55516 0.56940 0.61505 0.63121 0.65171 0.73781 0.89975 0.93364 0.94671 0.95402 0.99118 1.57738 -1.54189674e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.33299 2.78376 2.78939 2.78707 3.28569 3.35895 2.60263 2.29445 2.34614 2.64895 2.72205 2.61785 1.89466 2.55233 1.86408 2.38066 2.83500 2.57740 2.72898 2.53618 1.91297 2.43617 2.62065 2.46800 2.57106 2.59362 2.57696 1.91215 1.90891 2.98317 2.88187 2.87574 2.92633 2.06495 2.06565 2.06587 2.06666 2.06692 2.06614 2.06471 2.87321 2.77147 2.58470 2.03930 2.84120 2.06354 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2.04273 2.75598 1.70784 1.82493 1.81738 2.02116 2.02778 2.00753 1.54747 1.97138 1.93574 1.84713 1.77852 2.23313 2.22105 1.69512 2.12298 2.07013 2.08315 1.93402 1.93055 2.09099 2.03973 2.14832 2.00186 2.06026 1.99524 1.46911 1.95969 1.98861 2.00774 2.01495 1.97123 2.07951 1.97391 1.92670 1.51519 1.95390 1.98483 2.35526 2.35480 1.57167 1.94884 1.92504 1.91546 1.89191 1.89122 1.89005 1.91428 1.93758 1.92817 1.89647 1.90131 1.88525 2.13352 2.11464 2.03502 2.12564 2.08190 2.07360 2.06211 2.03363 2.18744 1.91563 2.12158 2.24576 1.87998 1.90224 1.91850 1.93913 1.91244 1.91131 1.99737 2.11186 2.17221 2.05279 2.08147 2.14889 2.12522 2.07700 2.08097 2.07886 2.02363 2.18070 2.22019 2.05435 2.00863 2.15238 2.00717 2.12364 -3.04695 1.15356 -0.95945 0.01086 -3.11057 -0.00380 -3.08478 -1.92162 1.87879 2.67087 -2.43449 -0.32890 1.76596 -1.51682 1.71947 -3.14019 -0.00054 -2.81451 -0.81260 1.45640 -0.18621 1.81570 -2.19848 -0.26539 2.82239 -2.89891 0.18888 1.41749 -3.12544 -0.87934 -1.85118 -0.11092 2.13518 -0.04629 3.10039 -3.05989 0.08680 -0.17312 3.03797 -3.12723 0.01371 -0.00442 3.07416 0.08950 -3.06046 3.13025 -0.01971 3.05292 -0.08777 0.00941 -3.13128 -2.90057 0.30796 -0.46865 2.73988 2.16570 0.16277 -1.83266 0.21267 -1.79027 2.49749 -2.13174 2.14851 0.15308 -0.85017 -2.95494 1.24729 0.79099 -1.31378 2.88845 -3.12806 1.05034 -1.03061 2.99417 0.89815 -1.19294 1.33499 -0.76103 -2.85212 -1.02578 -3.12180 1.07030 0.80753 -2.28027 2.90954 -0.17827 -1.40822 1.78716 -1.06140 2.01102 2.07516 -1.13561 2.79425 -0.34661 -0.27993 2.86239 -0.01640 3.10318 3.12447 -0.03913 1.08925 -2.04362 -0.99300 2.15731 -3.10735 0.04297 0.02388 -3.11844 -3.12658 0.01430 3.13237 -0.01738 -0.00850 3.12493 3.13644 -0.00309 -0.00614 3.13751 0.00153 3.14122 -3.13272 0.00697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000051 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.430442e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 4 5 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 25 26 27 28 28 28 30 31 31 32 32 33 3 6 7 8 27 29 13 21 24 15 28 17 50 34 51 33 19 21 20 24 42 25 26 29 30 32 29 48 49 20 22 23 21 35 36 37 40 38 39 41 25 26 27 43 30 44 45 31 33 46 34 47 34 1.7637 1.4731 1.4761 1.4749 1.7387 1.7775 1.3773 1.2142 1.2415 1.4018 1.4404 1.3853 1.0026 1.3506 0.9864 1.2598 1.5002 1.3639 1.4441 1.3421 1.0123 1.2892 1.3868 1.306 1.3605 1.3725 1.3637 1.0119 1.0102 1.5786 1.525 1.5218 1.5485 1.0927 1.0931 1.0932 1.0936 1.0938 1.0934 1.0926 1.5204 1.4666 1.3678 1.0792 1.5035 1.092 1.0932 1.3795 1.4309 1.0839 1.3643 1.081 1.4584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 3 3 6 6 7 27 1 15 17 34 3 3 19 20 20 24 9 26 10 10 30 29 29 48 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 19 19 19 36 36 37 19 19 19 38 38 39 5 5 14 15 15 24 16 16 25 2 2 26 9 9 9 30 30 44 2 2 16 17 17 28 30 30 33 17 17 34 12 12 31 11 11 32 1 1 1 1 1 1 2 3 9 10 11 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 8 7 8 8 29 13 28 50 51 19 21 21 24 42 42 25 29 30 32 32 48 49 49 20 22 23 22 23 23 19 21 35 21 35 35 13 20 20 36 37 40 37 40 40 38 39 41 39 41 41 14 25 25 24 26 26 25 27 27 26 43 43 30 44 45 44 45 45 16 18 18 28 31 31 33 46 46 34 47 47 31 34 34 32 33 33 97.8519 104.5609 104.1279 115.8038 116.1832 115.0231 88.6634 112.9519 110.9096 105.8329 101.9018 127.9488 127.2568 97.123 121.6381 118.6094 119.3555 110.8116 110.6122 119.8048 116.8679 123.0899 114.6984 118.0443 114.3189 84.1741 112.2819 113.9392 115.0349 115.448 112.9433 119.1471 113.0968 110.3916 86.8139 111.9499 113.7226 134.9467 134.9202 90.0502 111.6604 110.2966 109.7475 108.3982 108.3592 108.2917 109.68 111.0152 110.4762 108.6596 108.9368 108.0169 122.2416 121.1597 116.598 121.79 119.2843 118.8087 118.1502 116.5186 125.3312 109.7577 121.5578 128.6726 107.7149 108.9904 109.9219 111.1038 109.5747 109.51 114.441 121.0008 124.4585 117.6163 119.2597 123.1221 121.7662 119.0032 119.2306 119.1101 115.9452 124.9447 127.2073 117.7053 115.0858 123.3223 115.0022 121.6754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 7 8 29 29 27 27 1 1 28 15 15 15 50 50 51 51 3 3 3 21 21 21 3 3 19 19 24 24 24 42 42 42 20 20 42 42 9 9 29 29 26 26 10 10 32 32 10 10 30 30 48 48 49 49 13 13 13 22 22 22 23 23 23 13 13 13 20 20 20 23 23 23 13 13 13 20 20 20 22 22 22 14 14 19 19 35 35 5 5 14 14 15 15 24 24 16 16 25 25 9 9 44 44 45 45 17 17 28 28 30 30 46 46 17 17 47 47 12 12 31 1 1 1 2 2 2 2 3 3 9 9 9 9 10 10 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 3 3 3 27 27 29 29 13 13 15 28 28 28 17 17 34 34 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 24 24 24 24 25 25 26 26 29 29 30 30 30 30 32 32 32 32 29 29 29 29 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 13 13 13 26 43 16 18 19 21 25 30 44 45 30 32 32 33 20 22 23 20 22 23 4 20 4 20 19 21 35 19 21 35 5 25 5 25 24 26 25 27 2 18 28 31 28 31 34 47 34 47 2 16 2 16 14 21 35 14 21 35 14 21 35 36 37 40 36 37 40 36 37 40 38 39 41 38 39 41 38 39 41 4 13 4 13 4 13 15 26 15 26 16 27 16 27 2 43 2 43 17 31 17 31 17 31 33 46 33 46 12 34 12 34 11 33 11 33 11 32 11 -174.5776 66.0941 -54.9723 0.6226 -178.2223 -0.2179 -176.7446 -110.1004 107.6466 153.0292 -139.4852 -18.8437 101.1829 -86.9074 98.5177 -179.9198 -0.0307 -161.2598 -46.5588 83.4454 -10.6688 104.0323 -125.9636 -15.2055 161.7114 -166.0952 10.8217 81.2162 -179.0747 -50.3824 -106.0648 -6.3557 122.3366 -2.6527 177.6391 -175.3188 4.973 -9.9191 174.0629 -179.1769 0.7853 -0.2531 176.136 5.128 -175.3518 179.3505 -1.1292 174.9195 -5.0287 0.5389 -179.4093 -166.1903 17.6451 -26.851 156.9844 124.0856 9.3258 -105.004 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.3353999999999 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2.45639 2.46437 2.47742 2.48123 2.48822 2.50976 2.50994 2.53007 2.53540 2.54953 2.55655 2.56254 2.56324 2.57749 2.58689 2.59434 2.61219 2.62194 2.62933 2.63830 2.64340 2.65051 2.65234 2.67333 2.67885 2.68566 2.68992 2.69162 2.69936 2.70337 2.71339 2.73098 2.73967 2.74749 2.75287 2.76425 2.77023 2.77541 2.78791 2.80368 2.82168 2.83029 2.83864 2.84978 2.85524 2.86352 2.86871 2.88245 2.88832 2.89172 2.89898 2.91426 2.92519 2.94399 2.96560 2.97579 2.97983 2.98996 3.01245 3.03148 3.04088 3.06732 3.07544 3.09425 3.11135 3.15298 3.15683 3.16085 3.20254 3.20942 3.22528 3.25323 3.27815 3.31019 3.34220 3.37805 3.42850 3.43027 3.43619 3.43835 3.45057 3.47880 3.48075 3.49550 3.50545 3.51901 3.54438 3.69449 3.69580 3.80391 3.88374 3.91334 3.92756 3.94620 3.98747 3.98970 4.03310 4.04844 4.06564 4.08877 4.11667 4.13056 4.13623 4.18531 4.20540 4.22905 4.23147 4.24255 4.28717 4.33576 4.39456 4.40751 4.46760 4.49998 4.53383 4.56603 4.61113 4.64458 4.66614 4.69471 4.94402 4.98784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S O O O O O O O O O O N N N N N N 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 H H H H 1.202108 0.249139 -0.502431 -0.522161 -0.573089 -0.589015 -0.592204 -0.595822 -0.414246 -0.479280 -0.581121 -0.655460 -0.165839 -0.501563 -0.209755 -0.524435 -0.268320 -0.625888 0.195061 -0.044756 0.565743 -0.314112 -0.315838 0.635006 0.160641 0.303144 -0.328075 0.037900 0.289641 0.360306 -0.244892 0.107279 0.421287 0.222169 0.163423 0.115071 0.130481 0.121790 0.113398 0.129081 0.130011 0.312795 0.164675 0.154704 0.139488 0.116108 0.159783 0.306246 0.310330 0.399210 0.332284 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.3614 25.5618 -2.5411 29.9305 -223.2169 -404.7384 -208.8359 2.9985 3.0489 -2.4917 55.7136 -125.8080 70.0945 2.9985 3.0489 -2.4917 537.4640 1239.2642 -76.1876 148.7581 -27.0847 43.8101 7.6041 66.9626 -86.1174 -35.1406 -11202.8326 -21661.1502 -1407.0989 810.5665 465.3291 -688.0055 419.8107 322.5780 328.7818 -5376.6074 -2289.0006 -2793.3540 119.5074 19.7140 -18.6580 0 -2497.0555986 9.988E-9 8.022E-7 41.4216668,-93.5351874,52.1135206,2.2293347,2.2667864,-1.8525208 C01 [X(C16H17N6O10S2)] 6.283258 9.6621961 -0.7863583 0.000000360 0.000000303 -0.000002870 -0.000000039 0.000000308 0.000001044 -0.000000126 0.000000037 -0.000001744 0.000000225 -0.000000012 -0.000001653 -0.000000093 -0.000000658 0.000000322 -0.000000034 -0.000000069 -0.000003291 -0.000000159 -0.000000242 -0.000002331 0.000000204 -0.000000420 -0.000002523 -0.000000205 0.000000340 0.000001206 -0.000000219 -0.000000180 0.000001285 -0.000000151 -0.000000804 0.000000959 0.000000126 0.000000080 0.000000991 0.000000383 -0.000000023 -0.000001248 -0.000000060 0.000000311 -0.000000495 0.000000247 0.000001068 0.000000595 0.000000866 -0.000000314 0.000000608 -0.000000039 -0.000000328 0.000001291 0.000000602 -0.000001006 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AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;13;14;15;16;17;18;3;4;5;6;7;8;9;10;11;12;1;2;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0293,-5.9994,.4;5.9009,2.1948,-.7708;-.5509,-4.6474,-.6265;2.3471,-3.7186,-.1833;.4424,.8642,1.1922;-1.4032,-6.9414,-.669;-2.1443,-5.4729,1.2114;.1932,-6.3265,1.1575;-.0266,2.1885,-1.3;-.6214,3.3093,1.2503;-5.3023,2.9245,1.8745;-5.6854,3.0699,-.7104;-.0166,-3.5959,.0846;1.466,-.7241,-.0527;1.3379,2.4985,-1.2158;4.0444,1.026,.634;-1.8854,3.17,.7008;6.2109,.7373,1.5304;-.6195,-2.2431,.3239;.8625,-1.8211,.667;1.2905,-3.2089,.1296;-1.1865,-1.6289,-.9515;-1.5978,-2.2004,1.4887;1.2276,.5535,.2821;1.9658,1.6157,-.5169;3.4274,1.686,-.418;4.2475,2.3556,-1.284;-.8133,3.3795,-1.4935;5.3381,1.1993,.59;-2.0496,3.2537,-.6472;-3.3234,3.2101,-1.1752;-2.9353,3.0653,1.5785;-4.4815,3.108,-.3411;-4.2084,3.0317,1.0895;1.0142,-1.7003,1.7424;-.4724,-1.6828,-1.7774;-1.4432,-.5793,-.7854;-1.8783,-1.1638,1.6964;-1.1529,-2.6298,2.3905;-2.0948,-2.1619,-1.2462;-2.4991,-2.7709,1.252;2.1673,-.9311,-.7527;3.9838,2.9012,-2.1769;-.2214,4.2483,-1.1981;-1.0972,3.4717,-2.5452;-3.4482,3.2552,-2.251;-2.6729,3.0162,2.626;5.8409,.0112,2.1302;7.1742,.6014,1.2583;-.2142,2.3932,1.2355;-6.031,2.9289,1.2097; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.3353999999999 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 4 5 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 25 26 27 28 28 28 30 31 31 32 32 33 3 6 7 8 27 29 13 21 24 15 28 17 50 34 51 33 19 21 20 24 42 25 26 29 30 32 29 48 49 20 22 23 21 35 36 37 40 38 39 41 25 26 27 43 30 44 45 31 33 46 34 47 34 1.7637 1.4731 1.4761 1.4749 1.7387 1.7775 1.3773 1.2142 1.2415 1.4018 1.4404 1.3853 1.0026 1.3506 0.9864 1.2598 1.5002 1.3639 1.4441 1.3421 1.0123 1.2892 1.3868 1.306 1.3605 1.3725 1.3637 1.0119 1.0102 1.5786 1.525 1.5218 1.5485 1.0927 1.0931 1.0932 1.0936 1.0938 1.0934 1.0926 1.5204 1.4666 1.3678 1.0792 1.5035 1.092 1.0932 1.3795 1.4309 1.0839 1.3643 1.081 1.4584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 3 3 6 6 7 27 1 15 17 34 3 3 19 20 20 24 9 26 10 10 30 29 29 48 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 19 19 19 36 36 37 19 19 19 38 38 39 5 5 14 15 15 24 16 16 25 2 2 26 9 9 9 30 30 44 2 2 16 17 17 28 30 30 33 17 17 34 12 12 31 11 11 32 1 1 1 1 1 1 2 3 9 10 11 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 6 7 8 7 8 8 29 13 28 50 51 19 21 21 24 42 42 25 29 30 32 32 48 49 49 20 22 23 22 23 23 19 21 35 21 35 35 13 20 20 36 37 40 37 40 40 38 39 41 39 41 41 14 25 25 24 26 26 25 27 27 26 43 43 30 44 45 44 45 45 16 18 18 28 31 31 33 46 46 34 47 47 31 34 34 32 33 33 97.8519 104.5609 104.1279 115.8038 116.1832 115.0231 88.6634 112.9519 110.9096 105.8329 101.9018 127.9488 127.2568 97.123 121.6381 118.6094 119.3555 110.8116 110.6122 119.8048 116.8679 123.0899 114.6984 118.0443 114.3189 84.1741 112.2819 113.9392 115.0349 115.448 112.9433 119.1471 113.0968 110.3916 86.8139 111.9499 113.7226 134.9467 134.9202 90.0502 111.6604 110.2966 109.7475 108.3982 108.3592 108.2917 109.68 111.0152 110.4762 108.6596 108.9368 108.0169 122.2416 121.1597 116.598 121.79 119.2843 118.8087 118.1502 116.5186 125.3312 109.7577 121.5578 128.6726 107.7149 108.9904 109.9219 111.1038 109.5747 109.51 114.441 121.0008 124.4585 117.6163 119.2597 123.1221 121.7662 119.0032 119.2306 119.1101 115.9452 124.9447 127.2073 117.7053 115.0858 123.3223 115.0022 121.6754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 7 8 29 29 27 27 1 1 28 15 15 15 50 50 51 51 3 3 3 21 21 21 3 3 19 19 24 24 24 42 42 42 20 20 42 42 9 9 29 29 26 26 10 10 32 32 10 10 30 30 48 48 49 49 13 13 13 22 22 22 23 23 23 13 13 13 20 20 20 23 23 23 13 13 13 20 20 20 22 22 22 14 14 19 19 35 35 5 5 14 14 15 15 24 24 16 16 25 25 9 9 44 44 45 45 17 17 28 28 30 30 46 46 17 17 47 47 12 12 31 31 1 1 1 2 2 2 2 3 3 9 9 9 9 10 10 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 3 3 3 27 27 29 29 13 13 15 28 28 28 17 17 34 34 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 24 24 24 24 25 25 26 26 29 29 30 30 30 30 32 32 32 32 29 29 29 29 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 13 13 13 26 43 16 18 19 21 25 30 44 45 30 32 32 33 20 22 23 20 22 23 4 20 4 20 19 21 35 19 21 35 5 25 5 25 24 26 25 27 2 18 28 31 28 31 34 47 34 47 2 16 2 16 14 21 35 14 21 35 14 21 35 36 37 40 36 37 40 36 37 40 38 39 41 38 39 41 38 39 41 4 13 4 13 4 13 15 26 15 26 16 27 16 27 2 43 2 43 17 31 17 31 17 31 33 46 33 46 12 34 12 34 11 33 11 33 11 32 11 32 -174.5776 66.0941 -54.9723 0.6226 -178.2223 -0.2179 -176.7446 -110.1004 107.6466 153.0292 -139.4852 -18.8437 101.1829 -86.9074 98.5177 -179.9198 -0.0307 -161.2598 -46.5588 83.4454 -10.6688 104.0323 -125.9636 -15.2055 161.7114 -166.0952 10.8217 81.2162 -179.0747 -50.3824 -106.0648 -6.3557 122.3366 -2.6527 177.6391 -175.3188 4.973 -9.9191 174.0629 -179.1769 0.7853 -0.2531 176.136 5.128 -175.3518 179.3505 -1.1292 174.9195 -5.0287 0.5389 -179.4093 -166.1903 17.6451 -26.851 156.9844 124.0856 9.3258 -105.004 12.185 -102.5748 143.0954 -122.1395 123.1008 8.7709 -48.7108 -169.3056 71.4647 45.3208 -75.274 165.4963 -179.2248 60.1803 -59.0493 171.5534 51.4603 -68.3503 76.4894 -43.6036 -163.4143 -58.7727 -178.8657 61.3236 46.2684 -130.6499 166.7044 -10.2139 -80.685 102.3966 -60.8135 115.2228 118.8981 -65.0656 160.0988 -19.8597 -16.0386 164.0029 -0.94 177.7993 179.019 -2.2417 62.4091 -117.0912 -56.8951 123.6046 -178.0381 2.4616 1.3679 -178.6734 -179.1397 0.819 179.4714 -0.9959 -0.4872 179.0454 179.705 -0.177 -0.3518 179.7662 0.0878 179.979 -179.4917 0.3994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00216 0.00277 0.00309 0.00323 0.00343 0.00495 0.00548 0.00670 0.00855 0.00910 0.01108 0.01124 0.01297 0.01316 0.01402 0.01438 0.01506 0.01579 0.01821 0.02025 0.02079 0.02233 0.02328 0.02335 0.02543 0.02853 0.03243 0.03283 0.03296 0.03418 0.03549 0.03876 0.04224 0.04334 0.04452 0.04459 0.04528 0.04533 0.04657 0.04860 0.05753 0.05853 0.06160 0.06310 0.07225 0.07906 0.08218 0.09197 0.09932 0.10027 0.10648 0.10839 0.12058 0.12235 0.12382 0.12440 0.12771 0.12804 0.13136 0.13713 0.14037 0.14554 0.14831 0.15126 0.15129 0.15161 0.16441 0.17085 0.17537 0.17678 0.18065 0.18394 0.18664 0.18784 0.19101 0.19955 0.19965 0.20044 0.20573 0.20767 0.21121 0.21407 0.22030 0.22452 0.22570 0.23083 0.24081 0.24451 0.24645 0.24935 0.25233 0.25713 0.27043 0.28314 0.28380 0.28454 0.28771 0.29724 0.31298 0.31460 0.32251 0.33328 0.33913 0.34070 0.34127 0.34180 0.34265 0.34341 0.34844 0.34954 0.35008 0.35400 0.35736 0.35842 0.36685 0.36849 0.37522 0.38119 0.38497 0.40483 0.40689 0.42027 0.43260 0.43405 0.44523 0.45211 0.45523 0.46379 0.47153 0.47564 0.48053 0.48988 0.49175 0.50115 0.54313 0.54713 0.56097 0.56290 0.58520 0.58954 0.64444 0.69551 0.71518 0.76278 0.84212 1.47222 Angle between quadratic step and forces= 77.63 degrees. 1 2 0.00004296 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.33299 2.78376 2.78939 2.78707 3.28569 3.35895 2.60263 2.29445 2.34614 2.64895 2.72205 2.61785 1.89466 2.55233 1.86408 2.38066 2.83500 2.57740 2.72898 2.53618 1.91297 2.43617 2.62065 2.46800 2.57106 2.59362 2.57696 1.91215 1.90891 2.98317 2.88187 2.87574 2.92633 2.06495 2.06565 2.06587 2.06666 2.06692 2.06614 2.06471 2.87321 2.77147 2.58470 2.03930 2.84120 2.06354 2.06589 2.60694 2.70401 2.04829 2.57815 2.04273 2.75598 1.70784 1.82493 1.81738 2.02116 2.02778 2.00753 1.54747 1.97138 1.93574 1.84713 1.77852 2.23313 2.22105 1.69512 2.12299 2.07012 2.08315 1.93403 1.93055 2.09099 2.03973 2.14832 2.00187 2.06026 1.99524 1.46911 1.95969 1.98861 2.00774 2.01495 1.97123 2.07951 1.97391 1.92670 1.51519 1.95389 1.98483 2.35526 2.35480 1.57167 1.94884 1.92504 1.91546 1.89191 1.89122 1.89005 1.91428 1.93758 1.92817 1.89647 1.90131 1.88525 2.13352 2.11464 2.03502 2.12564 2.08190 2.07360 2.06211 2.03363 2.18744 1.91563 2.12158 2.24576 1.87998 1.90224 1.91850 1.93913 1.91244 1.91131 1.99737 2.11186 2.17221 2.05279 2.08147 2.14889 2.12522 2.07700 2.08097 2.07886 2.02363 2.18070 2.22019 2.05435 2.00863 2.15238 2.00717 2.12364 -3.04695 1.15356 -0.95945 0.01087 -3.11057 -0.00380 -3.08478 -1.92161 1.87879 2.67086 -2.43448 -0.32888 1.76597 -1.51682 1.71946 -3.14019 -0.00054 -2.81452 -0.81260 1.45640 -0.18621 1.81571 -2.19848 -0.26539 2.82240 -2.89891 0.18887 1.41749 -3.12544 -0.87934 -1.85118 -0.11093 2.13518 -0.04630 3.10039 -3.05989 0.08680 -0.17312 3.03797 -3.12723 0.01371 -0.00442 3.07415 0.08950 -3.06047 3.13026 -0.01971 3.05292 -0.08777 0.00941 -3.13128 -2.90057 0.30797 -0.46864 2.73989 2.16570 0.16277 -1.83267 0.21267 -1.79027 2.49749 -2.13174 2.14851 0.15308 -0.85016 -2.95494 1.24729 0.79100 -1.31378 2.88846 -3.12806 1.05035 -1.03061 2.99417 0.89815 -1.19294 1.33499 -0.76103 -2.85212 -1.02578 -3.12180 1.07030 0.80754 -2.28027 2.90954 -0.17827 -1.40822 1.78716 -1.06140 2.01102 2.07516 -1.13561 2.79425 -0.34662 -0.27993 2.86239 -0.01641 3.10318 3.12447 -0.03912 1.08924 -2.04363 -0.99301 2.15731 -3.10735 0.04296 0.02387 -3.11844 -3.12658 0.01429 3.13237 -0.01738 -0.00850 3.12493 3.13644 -0.00309 -0.00614 3.13751 0.00153 3.14123 -3.13272 0.00697 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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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3.07415 0.08951 -3.06046 3.13026 -0.01971 3.05292 -0.08777 0.00941 -3.13128 -2.90058 0.30795 -0.46865 2.73988 2.16570 0.16277 -1.83266 0.21267 -1.79026 2.49749 -2.13174 2.14852 0.15308 -0.85017 -2.95495 1.24728 0.79099 -1.31379 2.88844 -3.12807 1.05034 -1.03061 2.99417 0.89815 -1.19294 1.33499 -0.76103 -2.85212 -1.02578 -3.12180 1.07030 0.80753 -2.28027 2.90953 -0.17827 -1.40823 1.78715 -1.06137 2.01105 2.07519 -1.13558 2.79424 -0.34662 -0.27994 2.86238 -0.01641 3.10318 3.12447 -0.03913 1.08924 -2.04362 -0.99300 2.15731 -3.10735 0.04297 0.02388 -3.11844 -3.12658 0.01430 3.13237 -0.01738 -0.00850 3.12493 3.13644 -0.00309 -0.00614 3.13751 0.00153 3.14122 -3.13272 0.00697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000165 0.000043 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -3.783473e-11 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.0926999 0.0776309 0.0459214 1 -2497.05559859 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 6.28D-14 1.00D-09 XBig12= 4.73D+02 7.60D+00. AX will form 13 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 6.28D-14 1.00D-09 XBig12= 1.28D+02 1.81D+00. 156 vectors produced by pass 2 Test12= 6.28D-14 1.00D-09 XBig12= 1.30D+00 1.24D-01. 153 vectors produced by pass 3 Test12= 6.28D-14 1.00D-09 XBig12= 7.40D-03 6.11D-03. 153 vectors produced by pass 4 Test12= 6.28D-14 1.00D-09 XBig12= 1.59D-05 2.65D-04. 138 vectors produced by pass 5 Test12= 6.28D-14 1.00D-09 XBig12= 2.14D-08 1.28D-05. 51 vectors produced by pass 6 Test12= 6.28D-14 1.00D-09 XBig12= 2.55D-11 2.62D-07. 5 vectors produced by pass 7 Test12= 6.28D-14 1.00D-09 XBig12= 2.59D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 968 with 156 vectors. Isotropic polarizability for W= 0.000000 372.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.44743 2.44912 2.45639 2.46437 2.47742 2.48123 2.48822 2.50976 2.50994 2.53007 2.53540 2.54953 2.55655 2.56254 2.56324 2.57749 2.58689 2.59434 2.61219 2.62194 2.62933 2.63830 2.64340 2.65051 2.65234 2.67333 2.67885 2.68566 2.68992 2.69162 2.69936 2.70337 2.71339 2.73098 2.73967 2.74749 2.75287 2.76425 2.77023 2.77541 2.78791 2.80368 2.82168 2.83029 2.83864 2.84978 2.85524 2.86352 2.86871 2.88245 2.88832 2.89172 2.89898 2.91426 2.92519 2.94399 2.96560 2.97579 2.97983 2.98996 3.01245 3.03148 3.04088 3.06732 3.07544 3.09425 3.11135 3.15298 3.15683 3.16085 3.20254 3.20942 3.22528 3.25323 3.27815 3.31019 3.34220 3.37805 3.42850 3.43027 3.43619 3.43835 3.45057 3.47880 3.48075 3.49550 3.50545 3.51901 3.54438 3.69449 3.69580 3.80391 3.88374 3.91334 3.92756 3.94620 3.98747 3.98970 4.03310 4.04844 4.06564 4.08877 4.11667 4.13056 4.13623 4.18531 4.20540 4.22905 4.23147 4.24255 4.28717 4.33576 4.39456 4.40751 4.46760 4.49998 4.53383 4.56603 4.61113 4.64458 4.66614 4.69471 4.94402 4.98784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S O O O O O O O O O O N N N N N N 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 H H H H 1.202109 0.249139 -0.502430 -0.522157 -0.573089 -0.589014 -0.592205 -0.595822 -0.414246 -0.479280 -0.581121 -0.655463 -0.165842 -0.501564 -0.209756 -0.524434 -0.268319 -0.625888 0.195061 -0.044757 0.565741 -0.314112 -0.315837 0.635006 0.160643 0.303145 -0.328076 0.037899 0.289641 0.360306 -0.244892 0.107279 0.421288 0.222169 0.163423 0.115071 0.130481 0.121790 0.113398 0.129081 0.130011 0.312796 0.164675 0.154704 0.139488 0.116108 0.159782 0.306246 0.310330 0.399210 0.332284 -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 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C 1.202109 0.249139 -0.502430 -0.522157 -0.573089 -0.589014 -0.592205 -0.595822 -0.414246 -0.080070 -0.248837 -0.655463 -0.165842 -0.188768 -0.209756 -0.524434 -0.268319 -0.009312 0.195061 0.118666 0.565741 0.060521 0.049362 0.635006 0.160643 0.303145 -0.163401 0.332092 0.289641 0.360306 -0.128784 0.267062 0.421288 0.222169 -1.00000 506.792 -3.664 299.794 9.654 -35.550 309.772 593.102 -2.273 331.686 20.886 -36.941 400.718 -1.4663 -0.0011 0.0010 0.0014 3.7404 6.9025 11.3057 15.4574 26.2566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1930 15.3785 25.9546 28.0335 30.5671 34.4000 48.8113 51.7935 57.3215 72.6937 79.1995 90.6636 99.0104 120.3374 127.5127 154.1647 167.3010 181.8059 189.7499 201.9181 206.8022 210.1285 231.9455 241.7159 245.4245 256.6730 262.6165 274.7355 277.3669 295.0949 300.6905 317.4739 334.5459 344.6058 350.0187 363.4750 370.6039 385.1196 394.9570 403.6015 422.0054 432.5591 449.3757 460.6626 469.1081 478.2436 495.5283 501.4353 526.1886 530.8296 562.0301 567.1967 582.9062 595.3574 602.4332 607.4568 619.9598 642.3299 657.1996 665.5409 670.3709 674.7515 679.8926 710.3554 726.1227 729.7112 740.0650 757.6607 779.1573 797.2318 811.8857 824.2489 829.4960 841.1711 855.6199 871.4598 881.6330 936.4303 957.4413 959.5001 970.4847 1004.6880 1014.4054 1022.4203 1029.6026 1046.1414 1067.2372 1085.3989 1133.2066 1136.5342 1150.0594 1159.5750 1202.3345 1205.4520 1224.1193 1236.3087 1239.6813 1245.9843 1254.5233 1258.3546 1278.2185 1292.6375 1295.2713 1311.8485 1320.9446 1323.0847 1354.2091 1366.7282 1382.5354 1392.4527 1416.8959 1429.8021 1459.6169 1484.2050 1487.4474 1493.8099 1503.6708 1506.9911 1542.5818 1547.2151 1550.5197 1561.6062 1580.1771 1581.5804 1645.3274 1646.9182 1657.4903 1687.4204 1689.8033 1850.4013 3056.5978 3061.0195 3078.0878 3106.4432 3131.2246 3133.5712 3135.4873 3140.5812 3140.8741 3145.5954 3220.9828 3263.6914 3290.9995 3483.1544 3579.3846 3612.4120 3695.3883 10.7234 7.5950 5.0093 8.1421 8.0743 7.2483 9.1396 10.0221 7.9457 8.7482 7.6367 8.0338 6.0942 8.4859 8.6159 7.7496 5.0172 5.7979 3.2311 5.6599 1.3199 7.0558 4.9916 2.5313 2.4349 5.1340 3.0588 4.0615 4.4416 5.6187 5.7266 1.3691 3.1563 4.7550 2.9715 4.6099 8.4825 9.1632 7.3601 6.8343 3.2096 5.3801 5.0807 8.9437 1.5176 2.3247 2.7418 5.4928 6.3998 10.6380 5.7967 10.0271 5.9230 4.4657 5.2165 4.3455 5.2398 5.8167 1.0867 5.7064 6.6566 6.0757 5.8632 1.9972 5.2193 4.2520 5.8967 3.8422 6.1840 5.1807 5.2454 1.7196 2.8990 1.1497 1.4621 2.9875 4.6209 5.4793 1.4606 2.7465 4.7108 6.0438 1.8617 2.2648 2.4830 6.9291 2.3783 3.7072 1.7446 1.6926 6.0009 2.7466 2.6116 2.0373 1.6925 2.6929 16.7085 1.3917 20.1238 2.5649 3.0809 1.5545 2.1479 2.2972 3.0581 9.6162 7.9110 4.7410 1.6069 1.3808 1.3205 1.2331 1.9127 1.0454 1.0524 1.0951 1.0679 1.0539 1.4765 5.7401 4.2772 2.8585 5.2388 3.2065 1.5626 7.0184 9.3070 9.6671 6.1034 12.7047 1.0349 1.0357 1.0578 1.0854 1.0804 1.1035 1.1027 1.1066 1.1034 1.1025 1.0918 1.0943 1.0954 1.0635 1.0475 1.0791 1.1013 0.0008 0.0011 0.0020 0.0038 0.0044 0.0051 0.0128 0.0158 0.0154 0.0272 0.0282 0.0389 0.0352 0.0724 0.0825 0.1085 0.0827 0.1129 0.0685 0.1360 0.0333 0.1836 0.1582 0.0871 0.0864 0.1993 0.1243 0.1806 0.2013 0.2883 0.3051 0.0813 0.2081 0.3327 0.2145 0.3588 0.6864 0.8007 0.6764 0.6559 0.3368 0.5931 0.6045 1.1182 0.1968 0.3133 0.3967 0.8137 1.0440 1.7661 1.0788 1.9006 1.1857 0.9326 1.1154 0.9448 1.1866 1.4140 0.2765 1.4892 1.7625 1.6298 1.5969 0.5938 1.6214 1.3340 1.9028 1.2995 2.2119 1.9400 2.0371 0.6883 1.1752 0.4793 0.6306 1.3367 2.1162 2.8309 0.7889 1.4898 2.6141 3.5944 1.1287 1.3949 1.5508 4.4679 1.5960 2.5732 1.3200 1.2882 4.6764 2.1759 2.2244 1.7443 1.4943 2.4250 15.1289 1.2730 18.6602 2.3929 2.9658 1.5304 2.1232 2.3292 3.1440 9.9181 8.5478 5.2178 1.8096 1.5774 1.5619 1.4852 2.4009 1.3568 1.3719 1.4398 1.4226 1.4102 2.0701 8.0960 6.0585 4.1070 7.7071 4.7256 2.4923 11.2159 15.0648 16.2179 10.2682 25.6300 5.6968 5.7175 5.9051 6.1710 6.2409 6.3843 6.3875 6.4307 6.4134 6.4274 6.6738 6.8673 6.9898 7.6021 7.9074 8.2967 8.8608 1.8250 0.1120 6.8687 0.3592 1.6924 1.7176 1.8802 2.8543 3.0152 3.9905 1.8973 2.3287 13.0458 3.5229 18.6779 2.6923 7.9684 2.1104 9.0489 0.8671 3.7924 3.7739 2.1107 3.8063 5.6272 13.6949 2.6432 10.2730 2.5420 6.6881 36.2138 53.9194 28.1028 9.6308 6.2061 38.6328 18.3136 16.2745 11.0334 36.0706 3.8951 27.1969 14.7950 11.7292 481.8988 27.1476 86.0235 8.7548 48.3580 48.1225 23.1920 236.9643 20.7620 38.6966 31.1203 40.7500 10.2816 110.0284 113.6998 21.8782 129.0549 27.9459 43.0654 1.0528 0.5230 32.9526 58.3282 73.8212 22.1492 42.6677 47.5148 18.1397 6.3427 277.9237 72.6851 37.1473 10.5771 127.6345 0.9312 41.7864 42.7660 258.1024 20.3172 19.6598 22.5539 512.3909 27.2469 33.8983 18.0639 8.2291 172.2909 7.3819 50.9689 9.8998 4.2333 104.6206 363.9894 3.2500 402.5048 74.0827 21.4030 44.6032 306.7532 34.2468 177.3344 171.6438 55.9343 69.6950 6.5536 57.4800 18.1295 5.8572 235.1998 2.1333 2.3770 1.0642 4.8908 19.9180 227.6063 65.8951 73.0745 382.6751 114.9591 203.1448 366.7925 903.8088 68.5049 568.0388 108.1096 807.7799 22.1939 8.9490 54.5466 27.2150 2183.1776 13.2535 88.7489 164.2164 6.3728 25.6572 4.2147 2.4211 10.2479 162.4285 118.3237 106.2404 76.2754 0.14 -0.10 0.00 -0.05 -0.08 -0.01 0.09 -0.09 0.00 0.06 0.01 0.01 -0.10 -0.05 -0.03 0.16 -0.11 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