Gaussian 16 GINC-C308-023 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.2398999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0485,.5625,-1.5541;-.2729,.9746,-1.0821;-1.4644,.4234,-1.7089;-.0694,-.1065,-3.5703;-1.2659,-.3152,-2.8221;1.0554,-.1629,-2.7002;2.1014,.7521,-1.0013;-2.5934,.55,-1.2973;-.4156,1.8547,-.0254;.0565,-1.2757,-4.514;-.8014,-1.2985,-5.1825;.9657,-1.1722,-5.1024;.0973,-2.2013,-3.9432;-.1224,1.2318,-4.2843;.7962,1.3722,-4.8505;-.9684,1.2418,-4.9686;-.2301,2.0547,-3.5767;-1.0823,3.2608,1.9676;.3298,3.4594,1.461;1.072,3.4136,2.2527;-.2981,.1128,2.5791;1.0002,-.4862,2.2495;1.2367,-.2301,1.2162;.6343,2.3802,.5546;-1.9306,2.3975,.6204;-.5429,-.1155,3.5377;-1.1142,2.6214,2.8447;.435,4.3871,.8988;-1.5799,4.2082,2.1545;-1.0201,-.3061,1.9998;1.7555,-.0126,2.8791;1.047,-1.9839,2.4355;1.3975,-2.5362,3.6662;.6763,-2.839,1.3997;1.3723,-3.9109,3.8622;1.694,-1.8804,4.4778;.6493,-4.2148,1.5904;.4101,-2.423,.4348;.9958,-4.754,2.8238;1.6497,-4.3248,4.8233;.3626,-4.8672,.7762;.9779,-5.826,2.9722; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-2242319.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-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 Title Card Required Add virtual bond connecting atoms N21 and H27 Dist= 5.01D+00. Add virtual bond connecting atoms H23 and O7 Dist= 4.87D+00. 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 19 25 27 29 20 24 28 22 26 27 30 23 31 32 33 34 35 36 37 38 39 40 39 41 42 1.4624 1.3564 1.2042 1.4548 1.3826 1.3506 1.2083 1.4265 1.4232 1.5078 1.5178 2.5748 1.3095 1.734 1.0879 1.0879 1.0882 1.0882 1.0882 1.0906 1.5133 1.8111 1.0859 1.0863 1.0861 1.4419 1.0898 1.4673 1.0154 2.6514 1.0161 1.0906 1.0915 1.5099 1.3938 1.3933 1.3889 1.0848 1.3892 1.0839 1.3896 1.0825 1.39 1.082 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 25 25 27 18 18 18 20 20 24 22 22 22 26 26 27 21 21 21 23 23 31 9 9 18 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 27 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 20 24 28 24 28 28 26 27 30 27 30 30 23 31 32 31 32 32 19 18 21 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 115.3416 126.6912 117.8801 119.6212 121.2861 119.0716 116.2259 125.3682 118.3831 109.6606 106.5525 110.2703 106.6132 110.4936 113.0943 118.3957 119.4281 92.3922 120.7436 125.0374 114.1968 109.5695 109.5441 109.5358 109.1911 109.5163 109.4701 109.2109 109.3331 111.3231 109.1365 108.8811 108.9246 104.5127 112.0307 111.7533 107.841 109.2192 111.1648 112.8353 108.0131 111.9923 106.3986 110.2403 107.0066 109.4874 132.933 109.4124 92.5211 105.913 103.2058 107.9874 107.7924 113.8718 107.1334 110.0572 109.7533 114.1747 90.9779 117.8513 120.638 120.5939 118.6922 120.8174 119.3295 119.8531 120.7264 119.438 119.8353 120.0008 119.9373 120.0615 120.0734 119.9355 119.9904 119.6888 120.1989 120.1113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 7 7 23 23 22 22 8 8 -1 -2 187.2547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.9655 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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 1 1 2 25 2 24 25 25 25 27 27 27 29 29 29 19 27 29 19 25 29 18 20 28 26 26 26 27 27 27 30 30 30 22 26 30 21 21 23 23 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 24 24 25 25 19 19 19 19 19 19 19 19 19 25 25 25 27 27 27 24 24 24 22 22 22 22 22 22 22 22 22 27 27 27 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 21 31 32 19 19 18 18 20 24 28 20 24 28 20 24 28 9 9 9 21 21 21 9 9 9 23 31 32 23 31 32 23 31 32 18 18 18 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 9.8668 -171.8203 -166.6434 11.6694 20.296 -162.8694 51.4882 -124.9436 -8.4609 169.7678 173.1887 -8.5826 2.3292 -179.4871 -179.3488 -1.1652 -22.9663 158.6754 50.5797 165.5989 -71.309 -49.3317 -164.3121 72.4233 61.0161 -179.2222 -59.1393 178.0784 -62.1599 57.9231 -60.2928 59.4688 179.5518 -179.8732 -60.5229 59.8693 58.7322 178.0825 -61.5254 -60.6871 58.6632 179.0553 -47.4178 -159.9522 82.7792 168.8774 -9.4922 173.7845 -7.9269 -146.6033 -29.2781 88.304 -30.1064 87.2188 -155.1992 95.4019 -147.2729 -29.6909 21.0913 -98.2726 140.8047 -63.0197 51.4511 171.1497 26.0946 147.4996 -94.6522 179.7563 -64.8085 57.2088 -67.1056 48.3295 170.3469 64.0937 179.5288 -58.4538 63.8531 -176.342 -69.3506 -88.5237 88.2654 150.0719 -33.139 32.4048 -150.8061 176.5154 -3.5479 -0.3339 179.6029 -176.5148 3.7061 0.3359 -179.4433 0.0792 179.8487 -179.8572 -0.0877 -0.0837 -179.7957 179.6946 -0.0174 0.1788 179.8151 -179.5904 0.0458 -0.1767 -179.8132 179.5352 -0.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. local minimum Step number 56 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00098 0.00185 0.00226 0.00237 0.00278 0.00321 0.00336 0.00423 0.00549 0.00737 0.00989 0.01033 0.01310 0.01514 0.01575 0.01670 0.01771 0.01811 0.02101 0.02451 0.02488 0.02548 0.02678 0.02845 0.02980 0.02985 0.03446 0.03790 0.04027 0.04217 0.04282 0.04316 0.04336 0.04372 0.04533 0.04587 0.04705 0.05008 0.05741 0.06043 0.06335 0.06784 0.07757 0.08021 0.09125 0.09665 0.10073 0.10145 0.10691 0.10809 0.11027 0.11372 0.11989 0.12055 0.12196 0.12479 0.12843 0.12874 0.13284 0.14558 0.14726 0.15232 0.16294 0.17347 0.17780 0.18108 0.18940 0.19189 0.19311 0.19518 0.20278 0.20505 0.21427 0.21688 0.22486 0.22860 0.24898 0.26550 0.27472 0.27740 0.29330 0.30052 0.30386 0.30748 0.31782 0.32496 0.33229 0.33766 0.34477 0.34686 0.34802 0.35004 0.35087 0.35194 0.35464 0.35533 0.35678 0.35731 0.35919 0.36213 0.36426 0.36576 0.36803 0.36886 0.37260 0.38051 0.38387 0.42163 0.42448 0.43159 0.44567 0.44735 0.44932 0.47833 0.48088 0.52432 0.56748 0.85230 0.87687 -2.92085754e-09 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 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 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 2.76422 2.56371 2.27430 2.75167 2.61418 2.55107 2.28285 2.69635 2.68943 2.84863 2.86683 4.78158 2.47635 3.27899 2.05667 2.05663 2.05789 2.05720 2.05722 2.06041 2.85422 3.42473 2.05462 2.05267 2.05197 2.72761 2.05952 2.77414 1.91893 5.27538 1.92109 2.06302 2.06198 2.85389 2.63241 2.63310 2.62472 2.04946 2.62403 2.05060 2.62563 2.04590 2.62574 2.04600 2.04528 2.01331 2.21132 2.05642 2.09021 2.11539 2.07583 2.02947 2.18609 2.06688 1.91495 1.85892 1.92312 1.86031 1.92639 1.97770 2.06969 2.08846 1.55337 2.10786 2.18495 1.99036 1.91163 1.91058 1.91157 1.90706 1.91180 1.91115 1.90693 1.90843 1.94057 1.90604 1.90018 1.90139 1.81584 1.95764 1.95496 1.88149 1.90933 1.93871 1.97519 1.87265 1.95559 1.85705 1.92587 1.87089 1.90983 2.26779 1.91027 1.80483 1.84597 1.67996 1.88523 1.88001 1.99372 1.86981 1.91692 1.91381 1.98653 1.57987 2.06811 2.10777 2.10489 2.06960 2.10845 2.08270 2.09203 2.11008 2.08700 2.08610 2.09562 2.09259 2.09497 2.09411 2.09249 2.09657 2.08850 2.09740 2.09727 3.09220 2.99481 0.13100 -3.07501 -2.93851 0.13866 0.37194 -2.83499 0.96420 -2.10374 -0.10662 2.99275 3.09793 -0.08588 0.02926 -3.11931 3.10695 -0.04162 -0.41773 2.76306 0.87494 2.88198 -1.24953 -0.85401 -2.86016 1.26850 1.07391 -3.11868 -1.02311 3.11760 -1.07498 1.02059 -1.04332 1.04728 -3.14034 -3.12334 -1.03814 1.06210 1.04219 3.12738 -1.05556 -1.04261 1.04259 -3.14035 -0.95361 -3.03650 1.18894 2.96174 -0.17361 2.98307 -0.16509 -2.61676 -0.57366 1.47529 -0.58796 1.45513 -2.77911 1.60597 -2.63412 -0.58517 0.41907 -1.66237 2.51071 -1.21527 0.77352 2.86514 0.50322 2.62230 -1.60031 -3.07665 -1.06237 1.06816 -0.84230 1.17198 -2.98067 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0.00001 0.00005 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00003 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00007 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00014 0.00001 -0.00018 0.00004 -0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00007 -0.00005 0.00020 0.00017 0.00018 0.00015 -0.00014 -0.00012 -0.00018 -0.00020 -0.00015 -0.00015 -0.00011 -0.00011 0.00007 0.00002 0.00003 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00013 -0.00017 -0.00013 -0.00014 -0.00010 0.00011 0.00007 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00012 -0.00013 -0.00013 0.00008 0.00008 0.00009 0.00004 0.00007 0.00006 0.00030 0.00032 0.00031 0.00002 0.00004 0.00003 -0.00014 0.00006 0.00005 0.00023 0.00019 0.00021 0.00017 0.00021 0.00017 -0.00005 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 2.76422 2.56370 2.27429 2.75166 2.61417 2.55108 2.28285 2.69636 2.68943 2.84863 2.86683 4.78171 2.47636 3.27898 2.05667 2.05663 2.05789 2.05720 2.05722 2.06041 2.85422 3.42473 2.05461 2.05267 2.05197 2.72762 2.05952 2.77414 1.91893 5.27526 1.92109 2.06301 2.06198 2.85390 2.63241 2.63310 2.62471 2.04946 2.62403 2.05059 2.62564 2.04590 2.62574 2.04601 2.04528 2.01332 2.21129 2.05644 2.09020 2.11538 2.07585 2.02946 2.18610 2.06689 1.91494 1.85892 1.92313 1.86031 1.92639 1.97770 2.06968 2.08846 1.55344 2.10787 2.18494 1.99036 1.91163 1.91058 1.91157 1.90706 1.91180 1.91114 1.90692 1.90842 1.94059 1.90603 1.90018 1.90140 1.81584 1.95764 1.95497 1.88147 1.90933 1.93872 1.97520 1.87264 1.95559 1.85705 1.92587 1.87090 1.90985 2.26778 1.91028 1.80497 1.84598 1.67978 1.88526 1.88000 1.99369 1.86982 1.91691 1.91382 1.98652 1.57987 2.06820 2.10777 2.10490 2.06959 2.10845 2.08270 2.09202 2.11009 2.08701 2.08608 2.09563 2.09258 2.09497 2.09411 2.09249 2.09658 2.08849 2.09741 2.09727 3.09227 2.99476 0.13121 -3.07484 -2.93833 0.13880 0.37180 -2.83511 0.96402 -2.10394 -0.10677 2.99260 3.09782 -0.08599 0.02933 -3.11929 3.10698 -0.04164 -0.41771 2.76309 0.87498 2.88201 -1.24949 -0.85398 -2.86012 1.26854 1.07391 -3.11868 -1.02311 3.11759 -1.07499 1.02057 -1.04333 1.04727 -3.14035 -3.12335 -1.03816 1.06209 1.04217 3.12736 -1.05558 -1.04262 1.04257 -3.14037 -0.95374 -3.03667 1.18881 2.96159 -0.17371 2.98319 -0.16502 -2.61678 -0.57369 1.47525 -0.58801 1.45508 -2.77916 1.60593 -2.63416 -0.58522 0.41905 -1.66238 2.51071 -1.21539 0.77340 2.86500 0.50331 2.62238 -1.60022 -3.07661 -1.06231 1.06822 -0.84200 1.17230 -2.98036 1.19116 -3.07772 -0.94720 1.20326 -2.80729 -0.92433 -1.57465 1.51998 2.58752 -0.60103 0.53724 -2.65132 3.09256 -0.05253 -0.00300 3.13509 -3.09217 0.05298 0.00347 -3.13456 0.00052 3.13758 -3.13756 -0.00050 -0.00145 -3.13799 3.13659 0.00005 0.00157 3.13831 -3.13549 0.00125 -0.00111 -3.13785 3.13542 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001071 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.759850e-09 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 19 25 27 29 20 24 28 22 26 27 30 23 31 32 33 34 35 36 37 38 39 40 39 41 42 1.4628 1.3567 1.2035 1.4561 1.3834 1.35 1.208 1.4268 1.4232 1.5074 1.5171 2.5303 1.3104 1.7352 1.0883 1.0883 1.089 1.0886 1.0886 1.0903 1.5104 1.8123 1.0873 1.0862 1.0859 1.4434 1.0899 1.468 1.0155 2.7916 1.0166 1.0917 1.0912 1.5102 1.393 1.3934 1.3889 1.0845 1.3886 1.0851 1.3894 1.0826 1.3895 1.0827 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 25 25 27 18 18 18 20 20 24 22 22 22 26 26 27 21 21 21 23 23 31 9 9 18 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 27 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 20 24 28 24 28 28 26 27 30 27 30 30 23 31 32 31 32 32 19 18 21 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 115.3542 126.6995 117.8243 119.76 121.2027 118.9364 116.2802 125.2537 118.4235 109.7185 106.5084 110.1869 106.588 110.3738 113.3137 118.5843 119.66 89.0017 120.7714 125.1884 114.0392 109.5283 109.4681 109.5252 109.2668 109.5381 109.5006 109.2588 109.345 111.1866 109.2079 108.8725 108.9419 104.04 112.1646 112.011 107.8015 109.3963 111.08 113.1699 107.2952 112.0473 106.4009 110.344 107.1943 109.4252 129.9348 109.4504 103.4091 105.7664 96.2545 108.0155 107.7164 114.2317 107.1324 109.8316 109.6532 113.8199 90.5197 118.4942 120.7664 120.6013 118.5792 120.8054 119.33 119.8643 120.8988 119.5764 119.5245 120.0702 119.8965 120.0328 119.9839 119.8909 120.1245 119.6621 120.1723 120.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 7 23 22 8 -1 177.1701 -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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 1 1 2 25 2 24 25 25 25 27 27 27 29 29 29 19 27 29 19 25 29 18 20 28 26 26 26 27 27 27 30 30 30 22 26 30 21 21 23 23 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 24 24 25 25 19 19 19 19 19 19 19 19 19 25 25 25 27 27 27 24 24 24 22 22 22 22 22 22 22 22 22 27 27 27 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 21 31 32 19 19 18 18 20 24 28 20 24 28 20 24 28 9 9 9 21 21 21 9 9 9 23 31 32 23 31 32 23 31 32 18 18 18 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 7.506 -176.185 -168.3645 7.9445 21.3104 -162.4328 55.2448 -120.5355 -6.1091 171.4721 177.4983 -4.9205 1.6765 -178.7236 178.0152 -2.3849 -23.9343 158.3116 50.1304 165.1252 -71.5926 -48.9313 -163.8752 72.6798 61.5303 -178.687 -58.6199 178.6256 -61.5917 58.4754 -59.778 60.0047 -179.9282 -178.9539 -59.4808 60.854 59.7128 179.186 -60.4793 -59.737 59.7361 -179.9291 -54.6379 -173.9787 68.1214 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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 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 0 318.2398999999999 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10.367089 10.401417 5.926337 5.862785 3.880839 3.388676 3.387590 2.147912 4.283196 2.147887 4.279922 1.082314 2.475257 2.476723 0.000000 0.2764498 0.2175686 0.1490114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.84D-01 1.23D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 7.22D-02 5.30D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.03D-03 4.89D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.60D-05 3.52D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.65D-07 4.36D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 3.27D-09 4.17D-06. 111 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.84D-11 2.39D-07. 32 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 7.75D-14 1.40D-08. 6 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 1.64D-15 5.04D-09. 6 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 9.82D-15 8.37D-09. 6 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.22D-14 9.40D-09. 5 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 7.75D-15 8.08D-09. 5 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.72D-15 5.47D-09. 4 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 1.72D-15 5.01D-09. 4 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 2.60D-15 4.99D-09. 4 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 4.49D-15 8.43D-09. 4 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 2.69D-15 4.12D-09. 4 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 3.49D-15 4.05D-09. 4 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 1.86D-15 2.99D-09. 4 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 1.85D-15 3.02D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 7.83D-16 1.71D-09. 2 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 1.45D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 942 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 1 8 16 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000136626 -0.000025954 0.000165430 0.000227569 -0.000099984 -0.000028167 0.000114883 -0.000057054 -0.000103114 0.000087429 -0.000057341 -0.000005725 -0.000024229 0.000030727 0.000063442 -0.000084811 -0.000054881 0.000079962 -0.000323597 -0.000118980 -0.000012246 -0.000149264 0.000037704 0.000003696 0.000128080 0.000081458 0.000037827 -0.000018764 0.000043410 0.000256057 -0.000282472 0.000083318 -0.000140032 0.000311395 0.000110735 -0.000059751 -0.000021663 -0.000236128 0.000100266 0.000029023 0.000136696 0.000445479 0.000247305 0.000007098 -0.000185140 -0.000310732 -0.000003920 -0.000113405 0.000086535 -0.000304631 -0.000154084 0.000010477 0.000044917 -0.000028486 -0.000001259 -0.000013124 -0.000002860 -0.000010034 -0.000003230 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2.34683 2.35547 2.37287 2.38707 2.38925 2.39142 2.40395 2.40791 2.41146 2.42871 2.43230 2.43735 2.45044 2.45743 2.46948 2.47697 2.48250 2.49311 2.50279 2.51458 2.52151 2.52521 2.54032 2.54933 2.56217 2.56727 2.56875 2.57733 2.58391 2.59192 2.59816 2.60246 2.60940 2.61701 2.62634 2.63570 2.63948 2.64745 2.65384 2.65878 2.66740 2.66893 2.67606 2.68528 2.69204 2.69349 2.69608 2.70132 2.70619 2.71330 2.72861 2.73184 2.73624 2.74317 2.74621 2.75488 2.76971 2.77586 2.78121 2.78590 2.79474 2.80195 2.80935 2.81274 2.81911 2.83216 2.83351 2.83773 2.84171 2.84847 2.85046 2.85212 2.86834 2.87854 2.88595 2.89397 2.89821 2.90647 2.92278 2.92463 2.93261 2.93621 2.96186 2.96680 2.97338 2.98777 2.99194 2.99356 3.00123 3.00934 3.01542 3.02823 3.03386 3.04933 3.06088 3.06603 3.06992 3.07341 3.07576 3.08375 3.09700 3.11138 3.11886 3.12651 3.13161 3.13857 3.14421 3.14911 3.15434 3.15554 3.16386 3.17141 3.17340 3.18187 3.18312 3.18503 3.19710 3.20244 3.21161 3.21391 3.22471 3.22796 3.23442 3.24024 3.25048 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4.44546 4.46475 4.46834 4.50305 4.51327 4.52016 4.53981 4.59315 4.62068 4.63416 4.64865 4.65265 4.66531 4.68654 4.69697 4.72110 4.73627 4.74596 4.78162 4.79705 4.82865 4.83856 4.83970 4.86801 4.87832 4.88351 4.93775 4.94755 4.97362 4.98775 5.00608 5.06922 5.08343 5.10806 5.12086 5.17711 5.18977 5.19053 5.20778 5.21270 5.25837 5.27201 5.27831 5.29143 5.33665 5.34585 5.36407 5.36714 5.38965 5.44696 5.46821 5.50587 5.52049 5.53671 5.58371 5.59419 5.61957 5.62890 5.71853 5.74446 5.77027 5.84602 5.85692 5.87395 5.89540 5.92303 5.96363 5.96641 6.04492 6.07457 6.17853 6.21596 6.25182 6.26350 6.29323 6.35944 6.38043 6.38398 6.41077 6.42230 6.56766 6.57461 6.64410 6.66853 6.72373 6.76017 6.78453 6.79590 6.81119 6.83582 6.83811 6.86796 6.88612 6.99061 7.01436 7.07865 7.08849 7.12108 7.16017 7.22374 7.29503 7.30537 7.34988 7.40745 7.47316 9.00550 9.47985 9.51192 20.10828 22.15571 22.45412 22.49832 22.54448 22.56464 22.64151 22.72425 22.75651 22.82488 22.84705 22.89175 22.92470 23.19879 23.34638 23.35820 23.77999 32.23609 44.12945 44.15405 44.39442 44.58903 44.61580 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 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C C C C H C H C H H H 0.338786 -0.314888 0.404203 0.191196 -0.254428 -0.248394 -0.346955 -0.384397 0.185964 -0.404737 0.165432 0.165081 0.163467 -0.423629 0.176543 0.176300 0.176246 -0.250261 -0.120655 0.175695 -0.567246 -0.315797 0.174857 -0.205073 0.087329 0.247079 0.173476 0.171816 0.194418 0.247889 0.166177 0.094438 -0.165309 -0.065214 -0.172663 0.164303 -0.222418 0.087642 -0.161519 0.164090 0.166832 0.164324 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 265.195 -2.652 280.591 10.136 32.319 293.606 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1259 4.1464 1.8431 4.6752 -166.4972 -109.6525 -110.4780 -5.7686 -1.6200 10.9690 -37.6213 19.2234 18.3979 -5.7686 -1.6200 10.9690 -21.0550 96.5450 -62.1413 -17.7159 15.9550 14.6206 1.9635 4.3925 39.8007 -10.0180 -1501.8161 -3966.2344 -3619.8356 529.3985 -206.9926 435.5535 372.7623 -137.0661 209.1967 -1051.0108 -913.1805 -1311.7644 123.1490 -61.2733 121.5810 0 -1450.2249696 8.645E-9 2.426E-6 -27.9705218,14.2921285,13.6783933,-4.2888484,-1.2044087,8.1552175 C01 [X(C16H19N1O5S1)] -0.4429699 1.631311 0.7251379 0.000008284 -0.000008756 0.000000903 -0.000000331 0.000002939 -0.000004629 0.000003609 0.000001240 0.000001739 0.000004388 -0.000000542 -0.000000523 -0.000000199 -0.000002303 0.000000027 -0.000001580 0.000000964 -0.000002691 -0.000012273 0.000001594 0.000001144 -0.000000256 -0.000000488 -0.000000294 -0.000000593 -0.000004043 0.000001080 0.000000338 -0.000001056 0.000000711 0.000000619 -0.000001707 -0.000000150 0.000001199 -0.000001998 0.000000056 0.000000400 -0.000001613 0.000001132 0.000000239 -0.000001022 0.000001055 0.000001598 -0.000000833 -0.000000327 0.000001182 -0.000001842 -0.000000595 0.000001509 -0.000000201 -0.000001775 0.000001167 0.000000299 0.000000273 0.000001619 0.000003787 0.000000007 0.000000482 0.000001149 -0.000001378 -0.000000466 -0.000001206 0.000003728 0.000000432 0.000007307 -0.000004120 0.000000176 -0.000002022 0.000001532 0.000001920 -0.000001244 -0.000000963 0.000002329 -0.000001454 0.000002374 -0.000002173 0.000002351 0.000001347 -0.000001133 0.000001684 -0.000007191 0.000000175 0.000000629 -0.000001720 0.000000301 0.000001247 -0.000001850 -0.000000897 0.000001259 -0.000003054 -0.000000566 0.000001821 0.000001966 -0.000001197 -0.000001462 -0.000000716 -0.000001610 0.000001097 0.000000870 -0.000000316 -0.000001531 0.000001322 -0.000001566 0.000002545 0.000001976 -0.000001051 0.000001049 0.000000324 -0.000000323 0.000001701 0.000002847 -0.000000105 -0.000002507 0.000003594 -0.000001820 0.000000849 -0.000001076 -0.000001425 0.000001700 0.000002142 -0.000000830 -0.000000558 -0.000000382 -0.000001255 0.000001177 0.000001282 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1349,.62,-1.2622;-.2044,1.0145,-.826;-1.3684,.2985,-1.3286;.0385,-.4969,-3.0862;-1.1349,-.6255,-2.2847;1.174,-.3103,-2.2488;2.181,.9829,-.7905;-2.4998,.4396,-.9294;-.3867,2.0101,.117;.2294,-1.8207,-3.7816;-.6286,-2.0236,-4.4196;1.1299,-1.7834,-4.3917;.326,-2.6113,-3.0389;-.1078,.6694,-4.0453;.7868,.7421,-4.6613;-.9716,.5027,-4.6866;-.2426,1.6078,-3.5068;-1.092,3.54,1.9917;.2748,3.8064,1.4069;1.0475,3.9204,2.1614;-.2791,.2713,2.717;1.0216,-.3172,2.3751;1.3891,.1764,1.4734;.6386,2.6509,.6223;-1.9218,2.5372,.7306;-.6126,-.1296,3.5883;-1.0402,2.9506,2.9039;.2721,4.6644,.7348;-1.6528,4.4567,2.1501;-.9642,.0104,2.0127;1.7174,-.0753,3.1802;.9893,-1.8122,2.1638;1.2077,-2.6869,3.2258;.685,-2.3453,.9129;1.121,-4.0612,3.0447;1.4514,-2.2852,4.2033;.5963,-3.7183,.7254;.5182,-1.679,.0729;.8139,-4.5805,1.7931;1.2973,-4.7277,3.8795;.3621,-4.115,-.2544;.7489,-5.6513,1.6494; Gaussian 16 GINC-C308-023 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 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 0 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;24;25;11;12;13;15;16;17;20;23;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0H0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1349,.62,-1.2622;-.2044,1.0145,-.826;-1.3684,.2985,-1.3286;.0385,-.4969,-3.0862;-1.1349,-.6255,-2.2847;1.174,-.3103,-2.2488;2.181,.9829,-.7905;-2.4998,.4396,-.9294;-.3867,2.0101,.117;.2294,-1.8207,-3.7816;-.6286,-2.0236,-4.4196;1.1299,-1.7834,-4.3917;.326,-2.6113,-3.0389;-.1078,.6694,-4.0453;.7868,.7421,-4.6613;-.9716,.5027,-4.6866;-.2426,1.6078,-3.5068;-1.092,3.54,1.9917;.2748,3.8064,1.4069;1.0475,3.9204,2.1614;-.2791,.2713,2.717;1.0216,-.3172,2.3751;1.3891,.1764,1.4734;.6386,2.6509,.6223;-1.9218,2.5372,.7306;-.6126,-.1296,3.5883;-1.0402,2.9506,2.9039;.2721,4.6644,.7348;-1.6528,4.4567,2.1501;-.9642,.0104,2.0127;1.7174,-.0753,3.1801;.9893,-1.8122,2.1638;1.2077,-2.6869,3.2258;.685,-2.3453,.9129;1.121,-4.0612,3.0447;1.4514,-2.2853,4.2033;.5963,-3.7183,.7254;.5182,-1.679,.0729;.8139,-4.5805,1.7931;1.2973,-4.7277,3.8795;.3621,-4.115,-.2544;.7489,-5.6513,1.6494; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 19 25 27 29 20 24 28 22 26 27 30 23 31 32 33 34 35 36 37 38 39 40 39 41 42 1.4628 1.3567 1.2035 1.4561 1.3834 1.35 1.208 1.4268 1.4232 1.5074 1.5171 2.5303 1.3104 1.7352 1.0883 1.0883 1.089 1.0886 1.0886 1.0903 1.5104 1.8123 1.0873 1.0862 1.0859 1.4434 1.0899 1.468 1.0155 2.7916 1.0166 1.0917 1.0912 1.5102 1.393 1.3934 1.3889 1.0845 1.3886 1.0851 1.3894 1.0826 1.3895 1.0827 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 25 25 27 18 18 18 20 20 24 22 22 22 26 26 27 21 21 21 23 23 31 9 9 18 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 27 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 20 24 28 24 28 28 26 27 30 27 30 30 23 31 32 31 32 32 19 18 21 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 115.3542 126.6995 117.8243 119.76 121.2027 118.9364 116.2802 125.2537 118.4235 109.7185 106.5084 110.1869 106.588 110.3738 113.3137 118.5843 119.66 89.0017 120.7714 125.1884 114.0392 109.5283 109.4681 109.5252 109.2668 109.5381 109.5006 109.2588 109.345 111.1866 109.2079 108.8725 108.9419 104.04 112.1646 112.011 107.8015 109.3963 111.08 113.1699 107.2952 112.0473 106.4009 110.344 107.1943 109.4252 129.9348 109.4504 103.4091 105.7664 96.2545 108.0155 107.7164 114.2317 107.1324 109.8316 109.6532 113.8199 90.5197 118.4942 120.7664 120.6013 118.5792 120.8054 119.33 119.8643 120.8988 119.5764 119.5245 120.0702 119.8965 120.0328 119.9839 119.8909 120.1245 119.6621 120.1723 120.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 7 7 23 23 22 22 8 8 -1 -2 177.1701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.59 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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 1 1 2 25 2 24 25 25 25 27 27 27 29 29 29 19 27 29 19 25 29 18 20 28 26 26 26 27 27 27 30 30 30 22 26 30 21 21 23 23 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 24 24 25 25 19 19 19 19 19 19 19 19 19 25 25 25 27 27 27 24 24 24 22 22 22 22 22 22 22 22 22 27 27 27 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 21 31 32 19 19 18 18 20 24 28 20 24 28 20 24 28 9 9 9 21 21 21 9 9 9 23 31 32 23 31 32 23 31 32 18 18 18 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 7.506 -176.185 -168.3645 7.9445 21.3104 -162.4328 55.2448 -120.5355 -6.1091 171.4721 177.4983 -4.9205 1.6765 -178.7236 178.0152 -2.3849 -23.9343 158.3116 50.1304 165.1252 -71.5926 -48.9313 -163.8752 72.6798 61.5303 -178.687 -58.6199 178.6256 -61.5917 58.4754 -59.778 60.0047 -179.9282 -178.9539 -59.4808 60.854 59.7128 179.186 -60.4793 -59.737 59.7361 -179.9291 -54.6379 -173.9787 68.1214 169.695 -9.947 170.9174 -9.4589 -149.9291 -32.8684 84.5277 -33.6878 83.3729 -159.231 92.0152 -150.9241 -33.528 24.0107 -95.2469 143.8531 -69.6301 44.3196 164.1602 28.8327 150.2466 -91.6908 -176.279 -60.8695 61.2012 -48.2602 67.1493 -170.78 68.2476 -176.3429 -54.2722 68.9498 -160.8492 -52.9627 -90.234 87.0776 148.2418 -34.4466 30.7694 -151.919 177.1934 -3.0073 -0.1716 179.6278 -177.171 3.033 0.1985 -179.5975 0.0294 179.77 -179.7688 -0.0283 -0.0829 -179.7932 179.7132 0.0029 0.0895 179.8117 -179.6507 0.0715 -0.063 -179.7853 179.6466 -0.0757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00110 0.00172 0.00212 0.00234 0.00275 0.00338 0.00368 0.00458 0.00564 0.00606 0.00978 0.01011 0.01263 0.01440 0.01565 0.01755 0.01775 0.01816 0.02109 0.02444 0.02538 0.02576 0.02673 0.02864 0.02968 0.03157 0.03476 0.03883 0.04027 0.04250 0.04257 0.04298 0.04349 0.04376 0.04531 0.04625 0.04747 0.05019 0.05943 0.06120 0.06323 0.06748 0.07934 0.08081 0.08737 0.09564 0.10094 0.10437 0.10694 0.10740 0.11219 0.11584 0.11895 0.12211 0.12499 0.12528 0.12738 0.12888 0.13263 0.14547 0.14689 0.15285 0.16056 0.17307 0.17706 0.18143 0.18921 0.19171 0.19300 0.19364 0.20216 0.20362 0.21058 0.21389 0.22064 0.23562 0.24971 0.26438 0.27473 0.27703 0.29412 0.29832 0.30349 0.30672 0.31539 0.32349 0.33028 0.33595 0.34483 0.34636 0.34836 0.34924 0.34987 0.35123 0.35361 0.35429 0.35489 0.35613 0.35787 0.35910 0.36314 0.36356 0.36586 0.36753 0.36945 0.37679 0.38160 0.42294 0.42486 0.42512 0.44343 0.44824 0.44876 0.47825 0.48061 0.52101 0.55984 0.85555 0.87886 Angle between quadratic step and forces= 73.95 degrees. 1 2 0.00039312 0.00000008 0.00000004 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 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 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 2.76422 2.56371 2.27430 2.75167 2.61418 2.55107 2.28285 2.69635 2.68943 2.84863 2.86683 4.78158 2.47635 3.27899 2.05667 2.05663 2.05789 2.05720 2.05722 2.06041 2.85422 3.42473 2.05462 2.05267 2.05197 2.72761 2.05952 2.77414 1.91893 5.27538 1.92109 2.06302 2.06198 2.85389 2.63241 2.63310 2.62472 2.04946 2.62403 2.05060 2.62563 2.04590 2.62574 2.04600 2.04528 2.01331 2.21132 2.05642 2.09021 2.11539 2.07583 2.02947 2.18609 2.06688 1.91495 1.85892 1.92312 1.86031 1.92639 1.97770 2.06969 2.08846 1.55337 2.10786 2.18495 1.99036 1.91163 1.91058 1.91157 1.90706 1.91180 1.91115 1.90693 1.90843 1.94057 1.90604 1.90018 1.90139 1.81584 1.95764 1.95496 1.88149 1.90933 1.93871 1.97519 1.87265 1.95559 1.85705 1.92587 1.87089 1.90983 2.26779 1.91027 1.80483 1.84597 1.67996 1.88523 1.88001 1.99372 1.86981 1.91692 1.91381 1.98653 1.57987 2.06811 2.10777 2.10489 2.06960 2.10845 2.08270 2.09203 2.11008 2.08700 2.08610 2.09562 2.09259 2.09497 2.09411 2.09249 2.09657 2.08850 2.09740 2.09727 3.09220 2.99481 0.13100 -3.07501 -2.93851 0.13866 0.37194 -2.83499 0.96420 -2.10374 -0.10662 2.99275 3.09793 -0.08588 0.02926 -3.11931 3.10695 -0.04162 -0.41773 2.76306 0.87494 2.88198 -1.24953 -0.85401 -2.86016 1.26850 1.07391 -3.11868 -1.02311 3.11760 -1.07498 1.02059 -1.04332 1.04728 -3.14034 -3.12334 -1.03814 1.06210 1.04219 3.12738 -1.05556 -1.04261 1.04259 -3.14035 -0.95361 -3.03650 1.18894 2.96174 -0.17361 2.98307 -0.16509 -2.61676 -0.57366 1.47529 -0.58796 1.45513 -2.77911 1.60597 -2.63412 -0.58517 0.41907 -1.66237 2.51071 -1.21527 0.77352 2.86514 0.50322 2.62230 -1.60031 -3.07665 -1.06237 1.06816 -0.84230 1.17198 -2.98067 1.19115 -3.07776 -0.94723 1.20340 -2.80735 -0.92437 -1.57488 1.51979 2.58731 -0.60121 0.53703 -2.65149 3.09261 -0.05249 -0.00300 3.13510 -3.09222 0.05294 0.00346 -3.13457 0.00051 3.13758 -3.13756 -0.00049 -0.00145 -3.13798 3.13659 0.00005 0.00156 3.13831 -3.13550 0.00125 -0.00110 -3.13785 3.13542 -0.00132 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00002 0.00006 -0.00001 0.00015 0.00002 -0.00027 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00034 0.00031 0.00030 0.00027 -0.00024 -0.00021 -0.00026 -0.00030 -0.00024 -0.00024 -0.00021 -0.00021 0.00007 0.00000 0.00004 -0.00003 0.00003 0.00003 0.00008 0.00007 0.00006 0.00004 0.00006 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00019 -0.00023 -0.00021 -0.00019 -0.00013 0.00015 0.00008 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00002 -0.00000 -0.00000 -0.00015 -0.00017 -0.00017 0.00011 0.00011 0.00012 0.00002 0.00005 0.00004 0.00037 0.00039 0.00039 -0.00000 0.00002 0.00001 -0.00009 0.00019 0.00016 0.00031 0.00028 0.00031 0.00028 0.00029 0.00026 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00019 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00022 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00014 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00001 0.00015 0.00002 -0.00027 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00034 0.00031 0.00030 0.00027 -0.00024 -0.00021 -0.00026 -0.00030 -0.00024 -0.00024 -0.00021 -0.00021 0.00007 0.00000 0.00004 -0.00003 0.00003 0.00003 0.00008 0.00007 0.00006 0.00004 0.00006 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00019 -0.00023 -0.00021 -0.00019 -0.00013 0.00015 0.00008 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00002 -0.00000 -0.00000 -0.00015 -0.00017 -0.00017 0.00011 0.00011 0.00012 0.00002 0.00005 0.00004 0.00037 0.00039 0.00039 -0.00000 0.00002 0.00001 -0.00009 0.00019 0.00016 0.00031 0.00028 0.00031 0.00028 0.00029 0.00026 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.76422 2.56369 2.27429 2.75166 2.61417 2.55108 2.28285 2.69636 2.68944 2.84863 2.86683 4.78176 2.47637 3.27899 2.05667 2.05663 2.05789 2.05721 2.05722 2.06041 2.85422 3.42473 2.05461 2.05267 2.05197 2.72762 2.05952 2.77414 1.91893 5.27516 1.92109 2.06301 2.06198 2.85390 2.63241 2.63309 2.62471 2.04946 2.62403 2.05059 2.62564 2.04590 2.62573 2.04601 2.04527 2.01333 2.21127 2.05646 2.09019 2.11538 2.07586 2.02945 2.18610 2.06689 1.91494 1.85892 1.92314 1.86031 1.92640 1.97769 2.06968 2.08845 1.55351 2.10786 2.18495 1.99036 1.91163 1.91058 1.91158 1.90706 1.91180 1.91114 1.90692 1.90842 1.94060 1.90603 1.90017 1.90140 1.81584 1.95764 1.95497 1.88146 1.90934 1.93872 1.97520 1.87264 1.95559 1.85705 1.92587 1.87090 1.90985 2.26785 1.91026 1.80498 1.84599 1.67969 1.88525 1.88000 1.99369 1.86982 1.91691 1.91382 1.98652 1.57987 2.06820 2.10777 2.10490 2.06959 2.10845 2.08270 2.09203 2.11010 2.08699 2.08609 2.09563 2.09258 2.09497 2.09411 2.09249 2.09658 2.08849 2.09741 2.09727 3.09220 2.99476 0.13134 -3.07470 -2.93821 0.13893 0.37170 -2.83519 0.96394 -2.10404 -0.10686 2.99252 3.09772 -0.08609 0.02933 -3.11931 3.10699 -0.04165 -0.41770 2.76309 0.87502 2.88205 -1.24946 -0.85397 -2.86011 1.26856 1.07392 -3.11866 -1.02310 3.11760 -1.07498 1.02058 -1.04331 1.04729 -3.14033 -3.12334 -1.03816 1.06209 1.04218 3.12737 -1.05557 -1.04262 1.04257 -3.14037 -0.95380 -3.03673 1.18874 2.96155 -0.17373 2.98322 -0.16501 -2.61680 -0.57370 1.47524 -0.58804 1.45506 -2.77919 1.60591 -2.63418 -0.58524 0.41905 -1.66237 2.51071 -1.21543 0.77335 2.86496 0.50333 2.62241 -1.60019 -3.07662 -1.06233 1.06820 -0.84193 1.17237 -2.98029 1.19114 -3.07775 -0.94722 1.20331 -2.80716 -0.92421 -1.57457 1.52007 2.58761 -0.60093 0.53732 -2.65122 3.09257 -0.05252 -0.00300 3.13509 -3.09219 0.05296 0.00347 -3.13457 0.00052 3.13758 -3.13755 -0.00049 -0.00145 -3.13799 3.13660 0.00006 0.00156 3.13830 -3.13549 0.00125 -0.00110 -3.13784 3.13542 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001745 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.384141e-09 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 23 24 25 11 12 13 15 16 17 19 25 27 29 20 24 28 22 26 27 30 23 31 32 33 34 35 36 37 38 39 40 39 41 42 1.4628 1.3567 1.2035 1.4561 1.3834 1.35 1.208 1.4268 1.4232 1.5074 1.5171 2.5303 1.3104 1.7352 1.0883 1.0883 1.089 1.0886 1.0886 1.0903 1.5104 1.8123 1.0873 1.0862 1.0859 1.4434 1.0899 1.468 1.0155 2.7916 1.0166 1.0917 1.0912 1.5102 1.393 1.3934 1.3889 1.0845 1.3886 1.0851 1.3894 1.0826 1.3895 1.0827 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 24 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 25 25 27 18 18 18 20 20 24 22 22 22 26 26 27 21 21 21 23 23 31 9 9 18 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 24 25 27 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 23 24 25 25 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 20 24 28 24 28 28 26 27 30 27 30 30 23 31 32 31 32 32 19 18 21 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 115.3542 126.6995 117.8243 119.76 121.2027 118.9364 116.2802 125.2537 118.4235 109.7185 106.5084 110.1869 106.588 110.3738 113.3137 118.5843 119.66 89.0017 120.7714 125.1884 114.0392 109.5283 109.4681 109.5252 109.2668 109.5381 109.5006 109.2588 109.345 111.1866 109.2079 108.8725 108.9419 104.04 112.1646 112.011 107.8015 109.3963 111.08 113.1699 107.2952 112.0473 106.4009 110.344 107.1943 109.4252 129.9348 109.4504 103.4091 105.7664 96.2545 108.0155 107.7164 114.2317 107.1324 109.8316 109.6532 113.8199 90.5197 118.4942 120.7664 120.6013 118.5792 120.8054 119.33 119.8643 120.8988 119.5764 119.5245 120.0702 119.8965 120.0328 119.9839 119.8909 120.1245 119.6621 120.1723 120.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 7 23 22 8 -1 177.1701 -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 6 6 7 7 2 7 2 6 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 1 1 1 2 25 2 24 25 25 25 27 27 27 29 29 29 19 27 29 19 25 29 18 20 28 26 26 26 27 27 27 30 30 30 22 26 30 21 21 23 23 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 24 24 25 25 19 19 19 19 19 19 19 19 19 25 25 25 27 27 27 24 24 24 22 22 22 22 22 22 22 22 22 27 27 27 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 23 23 5 8 5 8 24 25 24 25 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 21 31 32 19 19 18 18 20 24 28 20 24 28 20 24 28 9 9 9 21 21 21 9 9 9 23 31 32 23 31 32 23 31 32 18 18 18 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 7.506 -176.185 -168.3645 7.9445 21.3104 -162.4328 55.2448 -120.5355 -6.1091 171.4721 177.4983 -4.9205 1.6765 -178.7236 178.0152 -2.3849 -23.9343 158.3116 50.1304 165.1252 -71.5926 -48.9313 -163.8752 72.6798 61.5303 -178.687 -58.6199 178.6256 -61.5917 58.4754 -59.778 60.0047 -179.9282 -178.9539 -59.4808 60.854 59.7128 179.186 -60.4793 -59.737 59.7361 -179.9291 -54.6379 -173.9787 68.1214 169.695 -9.947 170.9174 -9.4589 -149.9291 -32.8684 84.5277 -33.6878 83.3729 -159.231 92.0152 -150.9241 -33.528 24.0107 -95.2469 143.8531 -69.6301 44.3196 164.1602 28.8327 150.2466 -91.6908 -176.279 -60.8695 61.2012 -48.2602 67.1493 -170.78 68.2476 -176.3429 -54.2722 68.9498 -160.8492 -52.9627 -90.234 87.0776 148.2418 -34.4466 30.7694 -151.919 177.1934 -3.0073 -0.1716 179.6278 -177.171 3.033 0.1985 -179.5975 0.0294 179.77 -179.7688 -0.0283 -0.0829 -179.7932 179.7132 0.0029 0.0895 179.8117 -179.6507 0.0715 -0.063 -179.7853 179.6466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.462763 0.000000 2.524770 1.456123 0.000000 2.403514 2.729905 2.387782 0.000000 2.783681 2.383990 1.349971 1.426847 0.000000 1.356657 2.383222 2.771533 1.423187 2.330589 0.000000 1.203507 2.385845 3.654606 3.471400 3.976755 2.193891 0.000000 3.654399 2.368600 1.208031 3.460085 2.198691 3.974953 4.714270 0.000000 2.479923 1.383362 2.446062 4.089879 3.643422 3.663007 2.910651 2.833162 0.000000 3.622749 4.118542 3.614041 1.507430 2.351723 2.350054 4.540399 4.548924 5.500366 0.000000 4.479741 4.724898 3.936258 2.133927 2.601745 3.301060 5.486646 4.663767 6.075426 1.088341 0.000000 3.945922 4.724742 4.467489 2.133153 3.302946 2.600734 4.661110 5.486711 6.084372 1.088322 1.774993 0.000000 3.775244 4.280791 3.776682 2.134371 2.578113 2.576387 4.627561 4.662990 5.641419 1.088989 1.778516 1.778089 0.000000 3.048370 3.239224 3.017816 1.517062 2.414812 2.414595 3.991353 3.934896 4.381822 2.526647 2.768297 2.769140 3.458908 0.000000 3.419059 3.970687 3.993590 2.139168 3.348375 2.660385 4.121283 4.982028 5.081064 2.766394 3.116262 2.562987 3.753690 1.088625 0.000000 4.022139 3.969227 3.387509 2.140271 2.658684 3.347751 5.034782 4.056574 5.068406 2.767709 2.563491 3.119282 3.754495 1.088634 1.774831 0.000000 2.812743 2.745980 2.779685 2.164689 2.697702 2.696018 3.693598 3.619842 3.648952 3.471780 3.764249 3.763927 4.282921 1.090324 1.772507 1.773282 0.000000 4.906438 3.886505 4.648417 6.584837 5.969954 6.159679 4.999176 4.486311 2.520364 7.988346 8.501367 8.603653 8.071929 6.756784 7.457871 7.337445 5.889673 0.000000 4.244695 3.607001 4.742291 6.226064 5.937832 5.578631 4.053969 4.949057 2.308330 7.654272 8.291862 8.099511 7.807432 6.301970 6.817307 7.042663 5.408034 1.510387 0.000000 4.756143 4.351479 5.579824 6.933130 6.722743 6.112679 4.315932 5.852527 3.144098 8.303492 9.024959 8.688090 8.380117 7.101177 7.531137 7.915257 6.256244 2.179666 1.085855 0.000000 4.237293 3.620821 4.189733 5.862449 5.152987 5.206607 4.342834 4.272690 3.129666 6.845867 7.504653 7.532594 6.465723 6.776139 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10.401417 5.926337 5.862785 3.880839 3.388676 3.387590 2.147912 4.283196 2.147887 4.279922 1.082314 2.475257 2.476723 0.000000 0.2764498 0.2175686 0.1490114 1 -1450.22496963 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.43D+02 4.43D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.67D+01 5.36D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 3.97D-01 6.67D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 5.57D-03 8.42D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 6.69D-05 9.48D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 7.75D-07 8.85D-05. 115 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 4.63D-09 3.79D-06. 29 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 2.01D-11 2.63D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 9.00D-14 1.82D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 3.03D-14 1.23D-08. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.78D-14 1.04D-08. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 9.56D-15 6.68D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 8.63D-15 1.05D-08. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 8.07D-15 7.79D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 4.57D-15 5.91D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 5.97D-15 6.84D-09. 3 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 2.79D-15 3.29D-09. 3 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 5.19D-15 6.31D-09. 3 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 1.07D-14 1.14D-08. 3 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 2.12D-15 3.75D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 6.29D-15 6.97D-09. 2 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 3.51D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 941 with 129 vectors. Isotropic polarizability for W= 0.000000 303.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.66860 1.67436 1.67901 1.68614 1.69496 1.69700 1.70501 1.70871 1.72578 1.73309 1.73768 1.74051 1.74692 1.75328 1.75657 1.76347 1.77032 1.77585 1.78315 1.78680 1.78986 1.80384 1.81161 1.82238 1.82977 1.85025 1.85629 1.86858 1.87759 1.88002 1.89827 1.90115 1.90503 1.91343 1.92428 1.93280 1.94465 1.95137 1.95551 1.95863 1.96587 1.96726 1.98277 1.98521 1.99954 2.00276 2.00882 2.02095 2.03287 2.03562 2.04810 2.05846 2.06535 2.07135 2.07471 2.07992 2.08683 2.09189 2.09962 2.11512 2.12772 2.13800 2.14296 2.15103 2.15167 2.16046 2.16791 2.17183 2.18197 2.19012 2.19833 2.20793 2.20917 2.21366 2.21502 2.21995 2.23080 2.23515 2.24557 2.25865 2.27114 2.27658 2.28044 2.28895 2.29636 2.30856 2.31618 2.32581 2.32907 2.34126 2.34683 2.35547 2.37287 2.38707 2.38925 2.39142 2.40395 2.40791 2.41146 2.42871 2.43230 2.43735 2.45044 2.45743 2.46948 2.47697 2.48250 2.49311 2.50279 2.51458 2.52151 2.52521 2.54032 2.54933 2.56217 2.56727 2.56875 2.57733 2.58391 2.59192 2.59816 2.60246 2.60940 2.61701 2.62634 2.63570 2.63948 2.64745 2.65384 2.65878 2.66740 2.66893 2.67606 2.68528 2.69204 2.69349 2.69608 2.70132 2.70619 2.71330 2.72861 2.73184 2.73624 2.74317 2.74621 2.75488 2.76971 2.77586 2.78121 2.78590 2.79474 2.80195 2.80935 2.81274 2.81911 2.83216 2.83351 2.83773 2.84171 2.84847 2.85046 2.85212 2.86834 2.87854 2.88595 2.89397 2.89821 2.90647 2.92278 2.92463 2.93261 2.93621 2.96186 2.96680 2.97338 2.98777 2.99194 2.99356 3.00123 3.00934 3.01542 3.02823 3.03386 3.04933 3.06088 3.06603 3.06992 3.07341 3.07576 3.08375 3.09700 3.11138 3.11886 3.12651 3.13161 3.13857 3.14421 3.14911 3.15434 3.15554 3.16386 3.17141 3.17340 3.18187 3.18312 3.18503 3.19710 3.20244 3.21161 3.21391 3.22471 3.22796 3.23442 3.24024 3.25049 3.25447 3.26479 3.26811 3.27592 3.28768 3.29183 3.29540 3.29956 3.30512 3.30730 3.31851 3.32377 3.33296 3.33418 3.34115 3.34415 3.34897 3.35421 3.35699 3.35905 3.36446 3.37588 3.38246 3.39170 3.39830 3.40131 3.41221 3.41532 3.42440 3.42886 3.43803 3.44564 3.45263 3.45451 3.46126 3.46543 3.46671 3.47012 3.47777 3.48600 3.49224 3.49828 3.51457 3.51673 3.52168 3.53431 3.54330 3.54760 3.55485 3.57084 3.58272 3.59916 3.60495 3.61396 3.61684 3.62542 3.62954 3.64469 3.64820 3.65763 3.67984 3.68811 3.70130 3.70720 3.71953 3.74712 3.76060 3.76510 3.78516 3.79268 3.80453 3.81228 3.81508 3.82902 3.83684 3.84936 3.86222 3.88919 3.89414 3.90563 3.92191 3.92772 3.94156 3.95931 3.97485 3.98426 4.01881 4.02474 4.02861 4.03604 4.04438 4.05510 4.07564 4.07954 4.08847 4.09624 4.10176 4.11160 4.12758 4.12827 4.13711 4.15811 4.16213 4.17213 4.17805 4.19545 4.19959 4.20989 4.21504 4.22266 4.26719 4.27967 4.28783 4.29955 4.30911 4.35249 4.35953 4.37166 4.37722 4.38456 4.39490 4.41440 4.42003 4.42812 4.43692 4.44546 4.46475 4.46834 4.50305 4.51327 4.52016 4.53981 4.59315 4.62068 4.63416 4.64865 4.65265 4.66531 4.68654 4.69697 4.72110 4.73627 4.74596 4.78162 4.79705 4.82865 4.83856 4.83970 4.86801 4.87832 4.88351 4.93775 4.94755 4.97362 4.98775 5.00608 5.06922 5.08343 5.10806 5.12086 5.17711 5.18977 5.19053 5.20778 5.21270 5.25837 5.27201 5.27831 5.29143 5.33665 5.34585 5.36407 5.36714 5.38965 5.44696 5.46821 5.50587 5.52049 5.53671 5.58371 5.59419 5.61957 5.62890 5.71853 5.74446 5.77027 5.84602 5.85692 5.87395 5.89540 5.92303 5.96363 5.96641 6.04492 6.07457 6.17853 6.21596 6.25182 6.26350 6.29323 6.35944 6.38043 6.38398 6.41077 6.42230 6.56766 6.57461 6.64410 6.66854 6.72373 6.76017 6.78453 6.79590 6.81119 6.83582 6.83811 6.86796 6.88612 6.99061 7.01436 7.07865 7.08849 7.12108 7.16017 7.22374 7.29503 7.30537 7.34988 7.40745 7.47316 9.00550 9.47985 9.51192 20.10828 22.15572 22.45412 22.49832 22.54448 22.56464 22.64151 22.72425 22.75651 22.82488 22.84705 22.89175 22.92470 23.19879 23.34638 23.35820 23.77999 32.23609 44.12945 44.15405 44.39442 44.58903 44.61580 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 C C C C O O O O C C H H H C H H H C C H N C H O S H H H H H H C C C C H C H C H H H 0.338785 -0.314889 0.404203 0.191195 -0.254427 -0.248394 -0.346954 -0.384398 0.185964 -0.404736 0.165431 0.165081 0.163467 -0.423628 0.176543 0.176300 0.176246 -0.250261 -0.120655 0.175695 -0.567246 -0.315797 0.174857 -0.205071 0.087328 0.247079 0.173476 0.171816 0.194418 0.247889 0.166177 0.094437 -0.165307 -0.065216 -0.172662 0.164303 -0.222418 0.087642 -0.161518 0.164090 0.166832 0.164324 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 24 25 32 33 34 35 37 39 C C C C O O O O C C C C C N C O S C C C C C C 0.338785 -0.314889 0.404203 0.191195 -0.254427 -0.248394 -0.346954 -0.384398 0.185964 0.089243 0.105461 0.117633 0.226856 -0.072278 0.025237 -0.205071 0.087328 0.094437 -0.001004 0.022426 -0.008572 -0.055586 0.002806 0.00000 264.974 -12.029 328.666 0.980 52.701 315.804 264.056 -2.207 291.074 4.615 35.262 287.236 -6.5114 -4.9822 0.0013 0.0015 0.0020 2.4853 13.7498 20.9201 28.8047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3632 20.9073 28.6469 43.0628 50.8365 61.0963 76.0919 88.9092 101.5513 107.2071 137.2546 146.1522 153.1857 161.1711 209.4259 215.8051 259.0758 267.5119 290.2135 296.5244 299.5097 324.6073 331.0290 355.8206 385.9032 396.5586 414.5766 438.9954 502.4603 507.4877 519.2149 533.0416 593.4305 608.0197 633.7541 642.8444 647.6152 663.8897 677.6070 723.5116 727.9698 756.7087 780.6219 815.3792 827.6603 872.0984 876.2073 887.5228 909.8965 928.5815 938.7695 954.7981 956.9914 958.7228 990.7085 1007.7672 1020.8785 1023.4567 1030.8940 1044.3439 1051.3382 1060.6075 1062.0527 1090.8849 1100.2519 1101.6988 1155.8369 1176.3642 1185.6262 1199.0746 1204.4217 1231.3769 1241.2017 1248.2379 1249.9390 1293.4198 1311.1643 1322.0052 1344.0975 1352.4500 1362.3113 1381.8009 1388.9694 1415.6020 1423.4409 1431.6321 1463.6988 1469.1253 1473.6135 1489.5893 1495.2436 1496.0043 1496.4386 1502.0438 1531.7461 1539.2537 1643.6478 1654.1517 1674.0918 1766.4477 1816.2275 3079.8581 3080.3577 3087.4072 3106.4287 3120.7533 3125.4690 3160.0239 3171.5313 3172.7222 3179.1075 3180.7279 3188.4468 3189.2998 3193.7879 3205.5504 3212.6593 3225.9332 3491.9544 3569.7016 4.8701 4.4611 5.4817 4.7737 5.5471 5.3272 5.3654 4.5939 3.3829 4.5992 5.6708 4.7651 4.5936 5.0559 2.5500 1.0191 1.2507 5.4259 4.1517 1.6107 2.3377 8.9586 3.5412 3.4189 1.5714 3.4725 2.8450 5.6079 3.9519 9.5278 5.9431 4.4603 3.2067 5.6290 6.3072 5.9339 6.8817 5.9328 6.6395 1.6590 3.1424 11.6214 2.5503 2.3986 11.7868 2.4539 1.2556 1.2764 4.2593 2.7384 1.6215 2.1103 1.7196 1.9246 2.5081 1.3780 5.9855 1.3593 1.3082 1.5450 3.2233 2.1575 2.9235 5.2765 1.6256 2.5237 1.2380 1.1127 3.5410 1.1162 1.5650 3.4228 2.8549 2.4478 1.3869 2.5290 1.9312 4.5114 2.8202 1.3824 3.7783 1.3282 1.1771 1.4551 1.3010 1.9333 1.1158 1.0414 1.0634 1.0919 1.0756 1.2082 1.9295 1.5785 2.3373 2.3518 1.0895 5.9081 6.0490 12.9800 12.9058 1.0597 1.0355 1.0351 1.0638 1.0586 1.1060 1.1028 1.1043 1.1042 1.1038 1.1055 1.0879 1.0877 1.1099 1.0894 1.0938 1.0980 1.0510 1.0917 0.0005 0.0011 0.0027 0.0052 0.0084 0.0117 0.0183 0.0214 0.0206 0.0311 0.0629 0.0600 0.0635 0.0774 0.0659 0.0280 0.0495 0.2288 0.2060 0.0834 0.1236 0.5562 0.2286 0.2550 0.1379 0.3217 0.2881 0.6367 0.5878 1.4458 0.9440 0.7467 0.6653 1.2261 1.4926 1.4448 1.7005 1.5406 1.7961 0.5117 0.9812 3.9207 0.9156 0.9396 4.7572 1.0996 0.5680 0.5924 2.0776 1.3912 0.8419 1.1335 0.9279 1.0422 1.4504 0.8246 3.6754 0.8389 0.8192 0.9928 2.0991 1.4299 1.9429 3.6996 1.1594 1.8047 0.9745 0.9072 2.9327 0.9456 1.3376 3.0578 2.5913 2.2471 1.2767 2.4927 1.9561 4.6454 3.0018 1.4898 4.1314 1.4942 1.3380 1.7180 1.5531 2.3346 1.4084 1.3243 1.3606 1.4274 1.4169 1.5932 2.5458 2.0983 3.2310 3.2830 1.7343 9.5246 9.9883 23.8630 25.0828 5.9225 5.7891 5.8131 6.0484 6.0745 6.3656 6.4884 6.5444 6.5486 6.5727 6.5897 6.5160 6.5186 6.6706 6.5957 6.6516 6.7324 7.5509 8.1966 0.8068 0.4074 0.3261 11.4361 1.7155 4.9263 1.5845 1.1638 1.1746 0.2268 4.0364 4.6799 2.2446 5.1567 2.3639 0.0148 0.8406 11.5303 55.0831 36.8188 0.1876 1.4453 2.0505 11.4337 53.1861 0.2884 0.6218 9.1574 4.0177 15.5895 9.7857 1.5377 30.9958 7.2534 0.6224 18.3820 2.5069 23.1687 11.3848 82.2545 0.6626 22.4947 43.5712 18.6476 86.0023 27.7851 1.1152 5.1923 99.7599 35.8175 241.4243 26.7772 81.4780 27.8187 120.5028 0.1925 0.1909 0.6711 0.1850 18.6418 52.8400 2.6225 46.8292 219.9946 10.2575 20.4414 3.3304 1.3752 373.5157 0.5071 171.5890 146.7696 13.0455 318.2357 51.1540 25.1893 548.6059 0.9753 191.7333 7.9050 404.7393 23.9026 8.4465 50.9987 38.1853 296.2807 31.8392 0.2441 5.9925 38.3609 4.1816 45.2353 58.8179 500.8258 841.5073 3.0578 56.4036 0.8859 4.4222 1395.9907 219.7028 33.6558 6.6194 3.7105 31.1342 2.0200 11.8969 19.8200 4.7855 10.1664 12.7888 4.8464 8.5431 7.4451 0.6169 1.7671 26.8736 16.5692 2.2732 10.1434 -0.02 -0.06 0.04 -0.02 0.00 -0.01 -0.04 0.07 -0.07 -0.00 0.00 -0.01 -0.05 0.06 -0.06 -0.03 -0.06 0.04 -0.02 -0.11 0.07 -0.05 0.13 -0.12 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 -0.03 0.04 -0.04 -0.02 -0.06 0.03 -0.12 -0.02 -0.00 0.10 0.01 -0.02 0.13 -0.04 0.02 0.12 0.06 -0.05 0.13 0.02 -0.02 0.00 -0.01 0.01 0.03 -0.06 0.05 0.01 -0.10 0.08 -0.11 -0.04 -0.01 -0.08 0.01 0.03 -0.08 0.02 0.04 0.01 -0.06 0.04 0.00 0.05 -0.04 -0.13 -0.06 -0.03 -0.05 -0.03 -0.00 0.09 -0.04 0.07 0.04 0.01 0.01 -0.08 -0.04 -0.03 -0.11 0.03 0.04 -0.02 0.01 0.03 0.20 0.01 -0.02 -0.16 -0.00 0.06 0.28 0.01 -0.02 0.32 0.02 -0.05 -0.09 -0.00 0.06 -0.33 -0.00 0.10 0.13 -0.00 0.02 0.45 0.01 -0.05 -0.20 -0.01 0.09 0.19 -0.00 0.02 -0.03 -0.04 0.00 -0.02 -0.01 -0.00 -0.04 0.04 -0.02 -0.05 0.03 -0.03 -0.06 0.05 -0.04 -0.05 -0.03 -0.01 -0.02 -0.09 0.01 -0.04 0.07 -0.03 0.01 -0.01 0.00 -0.09 0.03 -0.05 -0.09 0.08 -0.07 -0.08 0.01 -0.04 -0.13 0.01 -0.07 -0.01 0.05 -0.01 0.00 0.03 0.00 -0.01 0.09 -0.01 0.02 0.04 0.01 0.04 0.00 0.00 0.06 -0.04 0.02 0.05 -0.07 0.03 -0.12 -0.05 -0.07 -0.07 -0.00 0.02 -0.03 -0.00 0.04 0.02 -0.05 0.02 0.02 0.05 -0.02 -0.16 -0.05 -0.09 0.01 -0.01 -0.01 0.09 -0.03 0.03 0.07 0.02 0.01 -0.06 -0.08 -0.11 -0.14 0.03 0.07 0.00 -0.01 0.04 -0.14 0.01 0.08 0.22 -0.03 -0.00 -0.06 0.01 0.09 -0.30 0.04 0.12 0.30 -0.04 0.00 0.32 -0.05 -0.04 0.16 -0.02 0.05 -0.17 0.03 0.12 0.47 -0.06 -0.03 0.22 -0.02 0.05 0.01 0.03 0.05 0.01 0.04 0.04 0.01 0.01 0.08 0.01 -0.08 0.12 0.01 -0.05 0.14 0.01 -0.02 0.10 0.01 0.07 0.02 0.01 0.03 0.07 0.00 0.08 0.01 0.02 -0.12 0.20 0.02 -0.18 0.22 0.01 -0.15 0.19 0.04 -0.08 0.25 -0.01 -0.14 0.05 -0.02 -0.17 0.04 -0.01 -0.19 0.07 -0.02 -0.11 -0.00 0.01 0.11 -0.03 0.01 0.10 -0.03 0.01 0.12 -0.04 -0.13 -0.07 -0.15 -0.09 -0.04 -0.05 -0.02 -0.02 -0.01 0.01 0.08 -0.00 0.00 0.11 -0.02 -0.21 -0.10 -0.20 0.01 0.11 -0.03 -0.00 0.08 -0.06 0.01 0.11 -0.02 -0.06 -0.05 -0.23 -0.17 -0.05 0.02 -0.04 -0.04 -0.08 -0.01 -0.05 -0.09 -0.00 -0.03 -0.09 0.05 -0.05 -0.12 -0.04 -0.06 -0.08 0.06 -0.03 -0.11 -0.02 -0.03 -0.08 0.08 -0.04 -0.13 0.07 -0.06 -0.13 0.08 -0.03 -0.12 0.13 -0.04 -0.15 -0.02 0.04 -0.02 -0.03 0.06 -0.05 -0.03 0.10 -0.08 0.01 -0.08 0.02 -0.03 0.03 -0.02 -0.02 -0.03 0.05 -0.03 0.08 -0.05 -0.05 0.19 -0.16 -0.02 0.02 0.00 -0.00 -0.14 0.15 0.02 -0.18 0.14 0.02 -0.23 0.18 -0.05 -0.08 0.22 0.08 -0.15 -0.08 0.11 -0.23 -0.05 0.11 -0.18 -0.11 0.09 -0.11 -0.16 -0.02 -0.12 0.11 -0.02 -0.08 0.14 -0.02 -0.16 0.16 0.12 0.03 0.03 0.09 0.02 -0.06 0.04 0.01 -0.08 -0.02 -0.01 0.04 -0.02 -0.02 0.04 0.18 0.06 0.06 -0.03 -0.18 0.07 -0.00 -0.02 0.22 -0.02 -0.12 0.17 0.06 0.01 0.09 0.14 0.02 -0.10 0.05 0.02 -0.04 -0.02 0.03 -0.02 0.08 0.01 -0.05 -0.07 0.03 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