Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 22-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 410.3203999999998 -1 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;3;4;5;6;7;8;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2622,5.1258,.9861;5.3498,.265,-1.4382;.2814,4.6835,-1.2831;5.3319,5.9509,-3.3313;.9446,7.2755,-2.5638;2.5153,6.2765,-3.78;-.0912,2.2378,.2444;.0189,-.4414,.6116;2.2003,5.8213,-.4699;1.839,3.1945,.9257;1.1984,-.1995,.1816;3.8284,2.0745,-.6372;5.9265,2.9719,-1.4243;2.5158,5.6231,.9009;1.3812,4.5507,.9398;1.122,5.0279,-.4213;2.881,6.3901,-1.4882;4.2228,6.622,-1.3755;4.9689,6.3983,-.1181;5.0289,7.0972,-2.5087;2.1414,6.6447,-2.6435;1.1439,2.1264,.4405;1.7965,.9388,.091;3.1011,.9308,-.4341;6.0879,6.2425,-4.518;3.7809,-.2371,-.8387;5.0683,1.9724,-1.1632;-.4949,-1.6262,-.0105;2.7499,2.9669,1.2978;6.9128,2.7779,-1.5225;5.5855,3.9175,-1.5225;2.3437,6.4195,1.6249;.6372,4.4428,1.7291;4.8873,7.3766,.3556;5.931,6.0556,-.4988;5.9757,7.4601,-2.1088;4.3997,7.7583,-3.1047;6.3911,5.31,-4.9939;5.4724,6.8194,-5.2083;6.9736,6.8194,-4.2519;3.2714,-1.1942,-.7271;-.8026,-2.3356,.7577;-1.3529,-1.3678,-.6311;.28,-2.076,-.6311; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 24 25 25 25 26 28 28 28 14 19 26 27 16 20 25 21 21 22 11 28 14 16 17 15 22 29 23 24 27 27 30 31 15 32 16 33 18 21 19 20 34 35 36 37 23 24 26 38 39 40 41 42 43 44 1.8179 1.8269 1.753 1.7522 1.2522 1.4431 1.4369 1.3552 1.2518 1.2555 1.2784 1.4334 1.4205 1.3396 1.3505 1.4314 1.3637 1.01 1.2891 1.3705 1.3507 1.343 1.01 1.01 1.5616 1.09 1.4654 1.09 1.3664 1.3952 1.4791 1.4696 1.09 1.09 1.09 1.09 1.3994 1.4064 1.4106 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 26 20 11 14 14 16 15 15 22 8 24 27 27 30 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 34 4 4 4 18 18 36 5 5 6 7 7 10 11 11 22 12 12 23 4 4 4 38 38 39 2 2 24 2 2 12 8 8 8 42 42 43 1 2 4 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 27 25 28 16 17 17 22 29 29 23 27 30 31 31 9 15 32 15 32 32 14 16 33 16 33 33 9 15 15 18 21 21 19 20 20 18 34 35 34 35 35 18 36 37 36 37 37 6 17 17 10 23 23 22 24 24 23 26 26 38 39 40 39 40 40 24 41 41 12 13 13 42 43 44 43 44 44 98.7863 94.6851 114.8372 109.9492 93.4983 132.4164 133.041 125.6349 119.8872 114.4778 128.2272 118.8038 119.9999 119.9997 120.0004 107.2615 120.5963 108.6913 87.6257 120.2602 111.7415 114.7076 110.8466 97.5674 83.2075 125.5884 125.7338 132.7095 131.9428 94.833 120.2797 115.7254 123.9142 122.6702 121.9968 115.3285 115.0915 109.4859 109.4858 101.2947 101.295 119.9998 107.3323 106.9322 106.9325 107.5294 107.5295 120.0006 117.0039 120.2936 122.6672 119.1753 119.6787 121.0525 121.0264 116.8453 122.0559 122.8754 113.1228 123.9799 109.4711 109.4713 109.4712 109.4714 109.4714 109.471 106.9912 134.8245 118.1843 106.3905 126.3025 127.3066 109.4713 109.471 109.4714 109.471 109.4715 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 27 27 26 26 25 25 25 20 20 20 28 11 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 29 29 29 15 15 29 29 8 8 27 27 24 24 30 30 31 31 1 1 1 9 9 9 32 32 32 10 10 14 14 33 33 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 11 11 22 22 12 12 23 23 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 19 19 19 26 26 27 27 20 20 20 25 25 25 11 28 28 28 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 23 23 24 24 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 9 15 32 18 34 35 24 41 12 13 18 36 37 38 39 40 23 42 43 44 1 15 32 1 15 32 3 15 3 15 18 21 18 21 14 16 33 14 16 33 7 23 7 23 22 24 23 26 2 13 2 12 2 12 10 16 33 10 16 33 10 16 33 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 34 35 1 34 35 4 36 37 4 36 37 11 24 11 24 12 26 12 26 2 41 2 41 47.3125 144.9751 -84.1552 -45.2073 68.0643 -158.4793 -0.6171 179.3822 0.2303 -179.9642 178.1996 -66.6606 63.0594 171.8141 -68.1858 51.814 152.4327 124.887 -115.1134 4.8864 128.3541 6.9838 -106.9092 -40.7817 -162.152 83.955 -179.7347 -7.4653 -10.7102 161.5592 15.5801 -167.5593 -149.5036 27.3569 -152.654 -60.5969 72.3257 27.3454 119.4025 -107.6749 -16.2776 160.1958 163.723 -19.8036 -2.4009 -179.368 -179.1283 -0.7702 0.2582 -179.5447 -20.1315 159.6339 159.8688 -20.3659 -5.2504 -115.1087 115.2486 103.4431 -6.4152 -136.0579 -134.7908 115.3509 -14.2918 65.2908 -107.0728 179.1865 6.8228 -51.2971 136.3392 -6.195 172.9939 177.2134 -3.5977 48.7992 -128.9745 -134.4679 47.7584 27.3549 -90.6229 145.3328 -151.884 90.1381 -33.9062 -80.5055 164.753 34.2366 98.7391 -16.0024 -146.5188 -33.2992 143.5078 150.245 -32.948 177.1847 -0.9943 0.2513 -177.9277 0.856 -179.1434 179.1931 -0.8063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 58 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00251 0.00368 0.00465 0.00666 0.00821 0.00907 0.01015 0.01172 0.01195 0.01450 0.01522 0.01639 0.01679 0.01777 0.02031 0.02161 0.02218 0.02380 0.02429 0.02558 0.02737 0.02994 0.03257 0.03792 0.03994 0.04205 0.04456 0.05151 0.05589 0.06239 0.06718 0.07030 0.07446 0.07524 0.07994 0.09920 0.09999 0.10192 0.10372 0.10661 0.10799 0.11277 0.11437 0.11706 0.12194 0.13526 0.13953 0.14950 0.15320 0.15562 0.15979 0.16002 0.16019 0.16029 0.16064 0.16467 0.18064 0.19644 0.19835 0.21876 0.22489 0.22742 0.23183 0.23521 0.23844 0.24082 0.24228 0.24580 0.24835 0.24990 0.25085 0.25283 0.25507 0.25625 0.26137 0.26656 0.27433 0.28644 0.29596 0.29782 0.30570 0.31606 0.33988 0.34711 0.34772 0.34788 0.34804 0.34810 0.34814 0.34815 0.34820 0.34830 0.34840 0.34875 0.34942 0.34972 0.35575 0.36889 0.38284 0.38738 0.40072 0.40604 0.41445 0.42151 0.43397 0.44152 0.45309 0.45745 0.46377 0.47674 0.49041 0.50380 0.51092 0.51693 0.52223 0.53700 0.54345 0.58819 0.66279 0.67748 0.80505 0.81504 0.82492 0.83835 3.15280 -9.74285424e-13 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 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 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 3.45018 3.49888 3.29941 3.36577 2.28745 2.70429 2.67743 2.35962 2.38573 2.31649 2.61769 2.70621 2.78352 2.61985 2.64151 2.73588 2.58183 1.92939 2.43705 2.62150 2.47581 2.55671 1.90791 1.95225 2.93854 2.06509 2.95306 2.05804 2.55737 2.91620 2.86091 2.84205 2.07157 2.06573 2.08777 2.07275 2.89116 2.79862 2.58121 2.06479 2.07950 2.08009 2.03893 2.06147 2.06777 2.06827 1.61209 1.55280 1.95718 1.90299 1.65294 2.21868 2.37840 2.11305 1.99008 1.97383 1.98408 1.95252 2.05223 2.04864 2.00738 1.95320 2.11630 1.90022 1.54160 1.94925 1.97685 1.99399 1.94264 1.92474 1.48152 2.04090 2.04534 2.32809 2.36337 1.59156 2.08252 2.02626 2.16998 2.16746 2.11524 1.99951 1.99535 1.88617 1.83305 1.96502 1.89931 1.87701 1.91015 1.89959 1.93566 1.91445 1.93175 1.87160 2.23612 2.04265 2.00428 2.17475 2.13494 1.97349 2.16801 2.04184 2.07214 2.06986 2.02251 2.19080 1.87448 1.95078 1.95012 1.89960 1.90075 1.88711 1.91830 2.11868 2.24601 1.97857 2.13489 2.16927 1.83825 1.93598 1.93743 1.91866 1.91797 1.91437 0.94876 2.72838 -1.21448 -0.92337 1.27956 -3.00390 -0.00348 3.11858 0.00948 3.12006 -3.02385 -0.93179 1.12313 3.13469 -1.06613 1.05129 -3.07530 -3.12751 -1.05243 1.08066 2.28093 0.13048 -1.86676 -0.62199 -2.77244 1.51351 3.02986 -0.12981 -0.38794 2.73557 -0.02555 3.01957 -2.81930 0.22582 3.00104 -1.64060 0.66033 -0.83272 0.80883 3.10976 -0.32965 2.80918 -2.78492 0.35392 -0.02662 -3.11483 -3.12659 0.01017 -0.01264 -3.12250 0.26252 -2.91354 2.77374 -0.40232 -0.18005 -2.11886 2.10525 1.82306 -0.11576 -2.17483 -2.48892 1.85546 -0.20361 1.25521 -1.86767 -3.03730 0.12300 -0.98253 2.17778 0.08433 -3.10724 -2.95232 0.13930 1.92080 -1.23694 -1.32267 1.80278 0.51190 -1.64933 2.55471 -2.58269 1.53926 -0.53989 -1.96913 2.23114 0.16941 1.12702 -0.95590 -3.01763 -0.90632 2.18103 2.23796 -0.95788 -2.73478 0.41216 0.45714 -2.67910 -0.00278 -3.12301 3.13360 0.01336 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 3.45018 3.49888 3.29940 3.36577 2.28745 2.70429 2.67743 2.35962 2.38573 2.31649 2.61769 2.70621 2.78351 2.61985 2.64151 2.73588 2.58183 1.92939 2.43705 2.62150 2.47581 2.55671 1.90791 1.95225 2.93854 2.06509 2.95306 2.05804 2.55737 2.91620 2.86091 2.84205 2.07157 2.06573 2.08777 2.07275 2.89116 2.79862 2.58121 2.06479 2.07950 2.08009 2.03893 2.06147 2.06777 2.06827 1.61209 1.55280 1.95718 1.90299 1.65294 2.21868 2.37840 2.11305 1.99008 1.97383 1.98408 1.95251 2.05223 2.04864 2.00738 1.95320 2.11630 1.90022 1.54160 1.94925 1.97685 1.99399 1.94265 1.92474 1.48152 2.04090 2.04534 2.32809 2.36337 1.59156 2.08253 2.02626 2.16998 2.16746 2.11524 1.99951 1.99535 1.88617 1.83305 1.96502 1.89931 1.87701 1.91015 1.89959 1.93566 1.91445 1.93175 1.87160 2.23612 2.04265 2.00428 2.17475 2.13494 1.97349 2.16801 2.04184 2.07214 2.06986 2.02251 2.19080 1.87448 1.95078 1.95012 1.89960 1.90075 1.88711 1.91830 2.11868 2.24601 1.97857 2.13489 2.16927 1.83825 1.93598 1.93743 1.91866 1.91797 1.91437 0.94875 2.72837 -1.21448 -0.92337 1.27956 -3.00390 -0.00348 3.11858 0.00948 3.12006 -3.02385 -0.93179 1.12313 3.13469 -1.06613 1.05129 -3.07530 -3.12750 -1.05243 1.08066 2.28093 0.13048 -1.86676 -0.62199 -2.77244 1.51351 3.02986 -0.12980 -0.38794 2.73557 -0.02555 3.01958 -2.81930 0.22583 3.00105 -1.64058 0.66035 -0.83270 0.80885 3.10978 -0.32965 2.80918 -2.78492 0.35392 -0.02662 -3.11483 -3.12659 0.01017 -0.01264 -3.12250 0.26252 -2.91353 2.77375 -0.40231 -0.18004 -2.11886 2.10526 1.82306 -0.11576 -2.17483 -2.48891 1.85546 -0.20361 1.25520 -1.86768 -3.03731 0.12300 -0.98253 2.17777 0.08433 -3.10724 -2.95233 0.13929 1.92078 -1.23696 -1.32269 1.80276 0.51190 -1.64933 2.55471 -2.58269 1.53926 -0.53989 -1.96913 2.23114 0.16941 1.12702 -0.95589 -3.01763 -0.90633 2.18102 2.23795 -0.95788 -2.73480 0.41214 0.45713 -2.67912 -0.00278 -3.12301 3.13360 0.01336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000092 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.969854e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 24 25 25 25 26 28 28 28 14 19 26 27 16 20 25 21 21 22 11 28 14 16 17 15 22 29 23 24 27 27 30 31 15 32 16 33 18 21 19 20 34 35 36 37 23 24 26 38 39 40 41 42 43 44 1.8258 1.8515 1.746 1.7811 1.2105 1.431 1.4168 1.2487 1.2625 1.2258 1.3852 1.4321 1.473 1.3864 1.3978 1.4478 1.3662 1.021 1.2896 1.3872 1.3101 1.353 1.0096 1.0331 1.555 1.0928 1.5627 1.0891 1.3533 1.5432 1.5139 1.504 1.0962 1.0931 1.1048 1.0969 1.5299 1.481 1.3659 1.0926 1.1004 1.1007 1.079 1.0909 1.0942 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 26 20 11 14 14 16 15 15 22 8 24 27 27 30 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 34 4 4 4 18 18 36 5 5 6 7 7 10 11 11 22 12 12 23 4 4 4 38 38 39 2 2 24 2 2 12 8 8 8 42 42 43 1 2 4 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 27 25 28 16 17 17 22 29 29 23 27 30 31 31 9 15 32 15 32 32 14 16 33 16 33 33 9 15 15 18 21 21 19 20 20 18 34 35 34 35 35 18 36 37 36 37 37 6 17 17 10 23 23 22 24 24 23 26 26 38 39 40 39 40 40 24 41 41 12 13 13 42 43 44 43 44 44 92.3658 88.9687 112.1379 109.0334 94.7062 127.121 136.2723 121.0688 114.0233 113.0922 113.6795 111.8709 117.5841 117.3784 115.0144 111.9102 121.2551 108.8746 88.3272 111.6839 113.2651 114.247 111.3053 110.2797 84.8848 116.9352 117.1895 133.3896 135.411 91.1896 119.3199 116.0962 124.331 124.1862 121.1944 114.5637 114.3253 108.0696 105.026 112.5873 108.8223 107.5448 109.4437 108.8386 110.9051 109.69 110.6813 107.2349 128.1204 117.0351 114.8369 124.6038 122.3233 113.0727 124.2181 116.9887 118.7247 118.5941 115.8815 125.5238 107.3998 111.7717 111.7337 108.839 108.9052 108.1236 109.9106 121.3914 128.6868 113.364 122.3202 124.2899 105.3241 110.9237 111.0066 109.9309 109.8919 109.6856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 27 27 26 26 25 25 25 20 20 20 28 11 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 29 29 29 15 15 29 29 8 8 27 27 24 24 30 30 31 31 1 1 1 9 9 9 32 32 32 10 10 14 14 33 33 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 11 11 22 22 12 12 23 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 14 14 14 19 19 19 26 26 27 27 20 20 20 25 25 25 11 28 28 28 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 23 23 24 24 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 9 15 32 18 34 35 24 41 12 13 18 36 37 38 39 40 23 42 43 44 1 15 32 1 15 32 3 15 3 15 18 21 18 21 14 16 33 14 16 33 7 23 7 23 22 24 23 26 2 13 2 12 2 12 10 16 33 10 16 33 10 16 33 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 34 35 1 34 35 4 36 37 4 36 37 11 24 11 24 12 26 12 26 2 41 2 54.3598 156.3244 -69.5846 -52.9051 73.3134 -172.1109 -0.1996 178.6814 0.5433 178.7662 -173.2539 -53.3879 64.3507 179.6045 -61.0846 60.2347 -176.2016 -179.1929 -60.2999 61.9172 130.6878 7.476 -106.9573 -35.6373 -158.8491 86.7176 173.5983 -7.4374 -22.2274 156.7369 -1.4637 173.0088 -161.5342 12.9383 171.9467 -93.9993 37.8343 -47.7114 46.3426 178.1763 -18.8877 160.9543 -159.5641 20.2779 -1.5251 -178.4664 -179.1402 0.5825 -0.7241 -178.9063 15.0414 -166.9333 158.9235 -23.0511 -10.316 -121.4018 120.6221 104.4534 -6.6325 -124.6085 -142.6043 106.3098 -11.6662 71.918 -107.0099 -174.0247 7.0473 -56.2946 124.7774 4.8316 -178.0316 -169.1556 7.9812 110.0535 -70.8715 -75.7835 103.2914 29.33 -94.4994 146.3741 -147.9773 88.1933 -30.9332 -112.8228 127.835 9.7063 64.5733 -54.769 -172.8976 -51.9282 124.9638 128.2257 -54.8823 -156.6916 23.6149 26.1923 -153.5012 -0.1591 -178.9354 179.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 410.3203999999998 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29.1833208,-37.6598368,8.476516,-30.1882659,18.6592867,66.7885481 C01 [X(C15H16N5O6S2)] 2.3683639 -2.4458546 3.4951635 -0.000002427 0.000001660 -0.000000296 0.000003118 -0.000001832 0.000003553 0.000001457 -0.000001312 -0.000003605 0.000000702 -0.000000359 0.000001523 0.000002902 -0.000002217 -0.000003223 0.000003153 -0.000002190 -0.000001015 -0.000001485 0.000000810 -0.000002604 -0.000002715 0.000001881 0.000000472 -0.000000088 -0.000000031 -0.000002431 -0.000001269 0.000000945 -0.000001204 -0.000001369 0.000001148 0.000001313 0.000001111 -0.000000724 0.000001354 0.000003140 -0.000001815 0.000002009 -0.000001724 0.000000949 -0.000002549 -0.000001274 0.000000658 -0.000002588 0.000000277 -0.000000414 -0.000003209 0.000000708 -0.000000623 -0.000002065 -0.000000135 -0.000000066 -0.000001147 -0.000001724 0.000001114 -0.000000664 0.000000673 -0.000000494 -0.000000425 0.000002313 -0.000001904 -0.000001887 -0.000001230 0.000000580 -0.000001119 -0.000000738 0.000000463 0.000000588 0.000000692 -0.000000227 0.000001671 0.000001251 -0.000000671 0.000002222 0.000001548 -0.000000777 0.000002774 0.000002314 -0.000001597 0.000002272 -0.000003410 0.000002486 0.000001393 -0.000000726 0.000000484 0.000000015 0.000004159 -0.000002710 0.000002712 0.000002883 -0.000001997 0.000001067 -0.000002364 0.000001340 -0.000003552 -0.000001949 0.000001053 -0.000003859 -0.000002478 0.000001579 -0.000001737 -0.000001916 0.000001377 0.000000587 0.000000045 -0.000000111 -0.000000957 0.000001840 -0.000001315 -0.000000909 0.000001215 -0.000000548 0.000003713 0.000002407 -0.000001517 0.000001860 0.000000552 -0.000000243 0.000001750 0.000001423 -0.000000724 0.000003277 -0.000004403 0.000003083 0.000000546 -0.000002678 0.000001976 0.000001653 -0.000003782 0.000002825 0.000002721 410.3203999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;3;4;5;6;7;8;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7808,5.073,1.0384;3.6004,-.2204,-3.4556;.486,4.5504,-2.3656;6.5431,6.7193,-1.8671;2.7594,7.3341,-3.927;3.1993,5.1198,-3.8726;-.4115,1.9164,.4209;.6617,-.3615,1.7143;2.1553,5.6749,-1.0842;1.6165,2.9774,.2391;1.4606,-.489,.5899;2.86,1.701,-1.8747;4.1627,2.4652,-3.6812;2.1229,5.4451,.3703;1.0811,4.3175,.123;1.1055,4.8122,-1.3591;3.1694,6.2977,-1.8175;4.2517,6.7866,-1.1687;4.5031,6.6166,.3145;5.3465,7.5031,-1.9102;3.0203,6.2564,-3.3529;.7959,1.8854,.2114;1.5361,.5872,-.1166;2.3443,.5223,-1.3559;7.6528,7.4084,-2.416;2.6325,-.614,-2.0569;3.5355,1.4942,-2.9781;.7189,-1.5777,2.4682;2.4912,2.8339,-.2676;4.4798,2.2376,-4.6123;3.8245,3.4337,-3.5594;1.7106,6.3039,.9057;.1353,4.3937,.6576;4.1434,7.4687,.9029;5.5799,6.5314,.4823;5.5424,8.4798,-1.4323;5.0465,7.7026,-2.9462;8.5191,6.7472,-2.3379;7.4931,7.6611,-3.475;7.8648,8.3402,-1.8698;2.3276,-1.6285,-1.8518;.0625,-1.4172,3.3246;.3574,-2.4228,1.8745;1.7382,-1.7783,2.8126; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.3203999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;3;4;5;6;7;8;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7808,5.073,1.0384;3.6004,-.2204,-3.4556;.486,4.5504,-2.3656;6.5431,6.7193,-1.8671;2.7594,7.3341,-3.927;3.1993,5.1198,-3.8726;-.4115,1.9164,.4209;.6617,-.3615,1.7143;2.1553,5.6749,-1.0842;1.6165,2.9774,.2391;1.4606,-.489,.5899;2.86,1.701,-1.8747;4.1627,2.4652,-3.6812;2.1229,5.4451,.3703;1.0811,4.3175,.123;1.1055,4.8122,-1.3591;3.1694,6.2977,-1.8175;4.2517,6.7866,-1.1687;4.5031,6.6166,.3145;5.3465,7.5031,-1.9102;3.0203,6.2564,-3.3529;.7959,1.8854,.2114;1.5361,.5872,-.1166;2.3443,.5223,-1.3559;7.6528,7.4084,-2.416;2.6325,-.614,-2.0569;3.5355,1.4942,-2.9781;.7189,-1.5777,2.4682;2.4912,2.8339,-.2676;4.4798,2.2376,-4.6123;3.8245,3.4337,-3.5594;1.7106,6.3039,.9057;.1353,4.3937,.6576;4.1434,7.4687,.9029;5.5799,6.5314,.4823;5.5424,8.4798,-1.4323;5.0465,7.7026,-2.9462;8.5191,6.7472,-2.3379;7.4931,7.6611,-3.475;7.8648,8.3402,-1.8698;2.3276,-1.6285,-1.8518;.0625,-1.4172,3.3246;.3574,-2.4228,1.8745;1.7382,-1.7783,2.8126; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 24 25 25 25 26 28 28 28 14 19 26 27 16 20 25 21 21 22 11 28 14 16 17 15 22 29 23 24 27 27 30 31 15 32 16 33 18 21 19 20 34 35 36 37 23 24 26 38 39 40 41 42 43 44 1.8258 1.8515 1.746 1.7811 1.2105 1.431 1.4168 1.2487 1.2625 1.2258 1.3852 1.4321 1.473 1.3864 1.3978 1.4478 1.3662 1.021 1.2896 1.3872 1.3101 1.353 1.0096 1.0331 1.555 1.0928 1.5627 1.0891 1.3533 1.5432 1.5139 1.504 1.0962 1.0931 1.1048 1.0969 1.5299 1.481 1.3659 1.0926 1.1004 1.1007 1.079 1.0909 1.0942 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 26 20 11 14 14 16 15 15 22 8 24 27 27 30 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 34 4 4 4 18 18 36 5 5 6 7 7 10 11 11 22 12 12 23 4 4 4 38 38 39 2 2 24 2 2 12 8 8 8 42 42 43 1 2 4 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 27 25 28 16 17 17 22 29 29 23 27 30 31 31 9 15 32 15 32 32 14 16 33 16 33 33 9 15 15 18 21 21 19 20 20 18 34 35 34 35 35 18 36 37 36 37 37 6 17 17 10 23 23 22 24 24 23 26 26 38 39 40 39 40 40 24 41 41 12 13 13 42 43 44 43 44 44 92.3658 88.9687 112.1379 109.0334 94.7062 127.121 136.2723 121.0688 114.0233 113.0922 113.6795 111.8709 117.5841 117.3784 115.0144 111.9102 121.2551 108.8746 88.3272 111.6839 113.2651 114.247 111.3053 110.2797 84.8848 116.9352 117.1895 133.3896 135.411 91.1896 119.3199 116.0962 124.331 124.1862 121.1944 114.5637 114.3253 108.0696 105.026 112.5873 108.8223 107.5448 109.4437 108.8386 110.9051 109.69 110.6813 107.2349 128.1204 117.0351 114.8369 124.6038 122.3233 113.0727 124.2181 116.9887 118.7247 118.5941 115.8815 125.5238 107.3998 111.7717 111.7337 108.839 108.9052 108.1236 109.9106 121.3914 128.6868 113.364 122.3202 124.2899 105.3241 110.9237 111.0066 109.9309 109.8919 109.6856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 14 14 14 27 27 26 26 25 25 25 20 20 20 28 11 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 29 29 29 15 15 29 29 8 8 27 27 24 24 30 30 31 31 1 1 1 9 9 9 32 32 32 10 10 14 14 33 33 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 11 11 22 22 12 12 23 23 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 19 19 19 26 26 27 27 20 20 20 25 25 25 11 28 28 28 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 23 23 24 24 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 9 15 32 18 34 35 24 41 12 13 18 36 37 38 39 40 23 42 43 44 1 15 32 1 15 32 3 15 3 15 18 21 18 21 14 16 33 14 16 33 7 23 7 23 22 24 23 26 2 13 2 12 2 12 10 16 33 10 16 33 10 16 33 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 34 35 1 34 35 4 36 37 4 36 37 11 24 11 24 12 26 12 26 2 41 2 41 54.3598 156.3244 -69.5846 -52.9051 73.3134 -172.1109 -0.1996 178.6814 0.5433 178.7662 -173.2539 -53.3879 64.3507 179.6045 -61.0846 60.2347 -176.2016 -179.1929 -60.2999 61.9172 130.6878 7.476 -106.9573 -35.6373 -158.8491 86.7176 173.5983 -7.4374 -22.2274 156.7369 -1.4637 173.0088 -161.5342 12.9383 171.9467 -93.9993 37.8343 -47.7114 46.3426 178.1763 -18.8877 160.9543 -159.5641 20.2779 -1.5251 -178.4664 -179.1402 0.5825 -0.7241 -178.9063 15.0414 -166.9333 158.9235 -23.0511 -10.316 -121.4018 120.6221 104.4534 -6.6325 -124.6085 -142.6043 106.3098 -11.6662 71.918 -107.0099 -174.0247 7.0473 -56.2946 124.7774 4.8316 -178.0316 -169.1556 7.9812 110.0535 -70.8715 -75.7835 103.2914 29.33 -94.4994 146.3741 -147.9773 88.1933 -30.9332 -112.8228 127.835 9.7063 64.5733 -54.769 -172.8976 -51.9282 124.9638 128.2257 -54.8823 -156.6916 23.6149 26.1923 -153.5012 -0.1591 -178.9354 179.5419 0.7655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00227 0.00299 0.00319 0.00350 0.00476 0.00546 0.00602 0.00676 0.00749 0.00850 0.00942 0.01168 0.01220 0.01342 0.01522 0.01755 0.01816 0.02032 0.02277 0.02478 0.02636 0.03213 0.03286 0.03381 0.04241 0.04375 0.04415 0.04907 0.05067 0.05388 0.05479 0.05768 0.06155 0.06565 0.07653 0.07832 0.08527 0.08592 0.08783 0.08843 0.08889 0.09054 0.09785 0.10103 0.10341 0.10888 0.11858 0.11975 0.12919 0.13007 0.13286 0.13595 0.14312 0.14925 0.15861 0.16144 0.16253 0.17486 0.17706 0.17807 0.17880 0.18080 0.18330 0.18478 0.18554 0.18616 0.18809 0.18996 0.19428 0.19603 0.19872 0.20287 0.21185 0.21479 0.22047 0.23171 0.23787 0.24177 0.24292 0.24750 0.26105 0.27235 0.28045 0.29026 0.29348 0.30077 0.30602 0.31181 0.31734 0.31965 0.32412 0.32517 0.33218 0.33478 0.33621 0.33975 0.34212 0.34437 0.34610 0.34762 0.34817 0.35847 0.36104 0.36419 0.36715 0.37992 0.38590 0.40210 0.40718 0.42170 0.42888 0.45555 0.46850 0.47492 0.47810 0.49519 0.49993 0.56584 0.58217 0.61531 0.70274 0.77076 0.81691 0.85310 2.90146 Angle between quadratic step and forces= 75.82 degrees. 1 2 0.00000666 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 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 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 3.45018 3.49888 3.29941 3.36577 2.28745 2.70429 2.67743 2.35962 2.38573 2.31649 2.61769 2.70621 2.78352 2.61985 2.64151 2.73588 2.58183 1.92939 2.43705 2.62150 2.47581 2.55671 1.90791 1.95225 2.93854 2.06509 2.95306 2.05804 2.55737 2.91620 2.86091 2.84205 2.07157 2.06573 2.08777 2.07275 2.89116 2.79862 2.58121 2.06479 2.07950 2.08009 2.03893 2.06147 2.06777 2.06827 1.61209 1.55280 1.95718 1.90299 1.65294 2.21868 2.37840 2.11305 1.99008 1.97383 1.98408 1.95252 2.05223 2.04864 2.00738 1.95320 2.11630 1.90022 1.54160 1.94925 1.97685 1.99399 1.94264 1.92474 1.48152 2.04090 2.04534 2.32809 2.36337 1.59156 2.08252 2.02626 2.16998 2.16746 2.11524 1.99951 1.99535 1.88617 1.83305 1.96502 1.89931 1.87701 1.91015 1.89959 1.93566 1.91445 1.93175 1.87160 2.23612 2.04265 2.00428 2.17475 2.13494 1.97349 2.16801 2.04184 2.07214 2.06986 2.02251 2.19080 1.87448 1.95078 1.95012 1.89960 1.90075 1.88711 1.91830 2.11868 2.24601 1.97857 2.13489 2.16927 1.83825 1.93598 1.93743 1.91866 1.91797 1.91437 0.94876 2.72838 -1.21448 -0.92337 1.27956 -3.00390 -0.00348 3.11858 0.00948 3.12006 -3.02385 -0.93179 1.12313 3.13469 -1.06613 1.05129 -3.07530 -3.12751 -1.05243 1.08066 2.28093 0.13048 -1.86676 -0.62199 -2.77244 1.51351 3.02986 -0.12981 -0.38794 2.73557 -0.02555 3.01957 -2.81930 0.22582 3.00104 -1.64060 0.66033 -0.83272 0.80883 3.10976 -0.32965 2.80918 -2.78492 0.35392 -0.02662 -3.11483 -3.12659 0.01017 -0.01264 -3.12250 0.26252 -2.91354 2.77374 -0.40232 -0.18005 -2.11886 2.10525 1.82306 -0.11576 -2.17483 -2.48892 1.85546 -0.20361 1.25521 -1.86767 -3.03730 0.12300 -0.98253 2.17778 0.08433 -3.10724 -2.95232 0.13930 1.92080 -1.23694 -1.32267 1.80278 0.51190 -1.64933 2.55471 -2.58269 1.53926 -0.53989 -1.96913 2.23114 0.16941 1.12702 -0.95590 -3.01763 -0.90632 2.18103 2.23796 -0.95788 -2.73478 0.41216 0.45714 -2.67910 -0.00278 -3.12301 3.13360 0.01336 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.45018 3.49888 3.29940 3.36577 2.28745 2.70429 2.67743 2.35962 2.38573 2.31649 2.61769 2.70621 2.78351 2.61985 2.64151 2.73588 2.58183 1.92939 2.43705 2.62150 2.47581 2.55671 1.90791 1.95225 2.93854 2.06509 2.95306 2.05804 2.55737 2.91620 2.86091 2.84205 2.07157 2.06573 2.08777 2.07275 2.89116 2.79862 2.58121 2.06479 2.07950 2.08009 2.03893 2.06147 2.06777 2.06827 1.61209 1.55280 1.95718 1.90299 1.65294 2.21868 2.37840 2.11305 1.99008 1.97383 1.98408 1.95251 2.05223 2.04864 2.00738 1.95320 2.11630 1.90022 1.54160 1.94925 1.97685 1.99399 1.94264 1.92474 1.48152 2.04090 2.04534 2.32809 2.36337 1.59156 2.08253 2.02626 2.16998 2.16746 2.11524 1.99952 1.99535 1.88617 1.83305 1.96502 1.89931 1.87701 1.91015 1.89959 1.93566 1.91445 1.93175 1.87160 2.23612 2.04265 2.00428 2.17475 2.13494 1.97349 2.16801 2.04184 2.07214 2.06986 2.02251 2.19080 1.87448 1.95078 1.95012 1.89960 1.90075 1.88711 1.91830 2.11868 2.24601 1.97857 2.13489 2.16927 1.83825 1.93598 1.93743 1.91866 1.91797 1.91437 0.94876 2.72837 -1.21448 -0.92337 1.27956 -3.00390 -0.00348 3.11858 0.00948 3.12006 -3.02385 -0.93179 1.12313 3.13469 -1.06613 1.05129 -3.07530 -3.12750 -1.05243 1.08067 2.28093 0.13048 -1.86676 -0.62198 -2.77243 1.51351 3.02987 -0.12980 -0.38795 2.73557 -0.02555 3.01957 -2.81930 0.22583 3.00104 -1.64059 0.66034 -0.83272 0.80883 3.10977 -0.32965 2.80918 -2.78492 0.35392 -0.02662 -3.11483 -3.12659 0.01017 -0.01264 -3.12251 0.26252 -2.91354 2.77374 -0.40232 -0.18005 -2.11886 2.10526 1.82306 -0.11576 -2.17483 -2.48891 1.85546 -0.20361 1.25520 -1.86768 -3.03731 0.12300 -0.98253 2.17777 0.08433 -3.10724 -2.95233 0.13930 1.92078 -1.23696 -1.32269 1.80276 0.51191 -1.64933 2.55471 -2.58269 1.53926 -0.53989 -1.96913 2.23114 0.16941 1.12702 -0.95590 -3.01763 -0.90632 2.18103 2.23796 -0.95788 -2.73478 0.41216 0.45715 -2.67910 -0.00278 -3.12301 3.13360 0.01336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000040 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.131236e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 24 25 25 25 26 28 28 28 14 19 26 27 16 20 25 21 21 22 11 28 14 16 17 15 22 29 23 24 27 27 30 31 15 32 16 33 18 21 19 20 34 35 36 37 23 24 26 38 39 40 41 42 43 44 1.8258 1.8515 1.746 1.7811 1.2105 1.431 1.4168 1.2487 1.2625 1.2258 1.3852 1.4321 1.473 1.3864 1.3978 1.4478 1.3662 1.021 1.2896 1.3872 1.3101 1.353 1.0096 1.0331 1.555 1.0928 1.5627 1.0891 1.3533 1.5432 1.5139 1.504 1.0962 1.0931 1.1048 1.0969 1.5299 1.481 1.3659 1.0926 1.1004 1.1007 1.079 1.0909 1.0942 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 26 20 11 14 14 16 15 15 22 8 24 27 27 30 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 34 4 4 4 18 18 36 5 5 6 7 7 10 11 11 22 12 12 23 4 4 4 38 38 39 2 2 24 2 2 12 8 8 8 42 42 43 1 2 4 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 27 25 28 16 17 17 22 29 29 23 27 30 31 31 9 15 32 15 32 32 14 16 33 16 33 33 9 15 15 18 21 21 19 20 20 18 34 35 34 35 35 18 36 37 36 37 37 6 17 17 10 23 23 22 24 24 23 26 26 38 39 40 39 40 40 24 41 41 12 13 13 42 43 44 43 44 44 92.3658 88.9687 112.1379 109.0334 94.7062 127.121 136.2723 121.0688 114.0233 113.0922 113.6795 111.8709 117.5841 117.3784 115.0144 111.9102 121.2551 108.8746 88.3272 111.6839 113.2651 114.247 111.3053 110.2797 84.8848 116.9352 117.1895 133.3896 135.411 91.1896 119.3199 116.0962 124.331 124.1862 121.1944 114.5637 114.3253 108.0696 105.026 112.5873 108.8223 107.5448 109.4437 108.8386 110.9051 109.69 110.6813 107.2349 128.1204 117.0351 114.8369 124.6038 122.3233 113.0727 124.2181 116.9887 118.7247 118.5941 115.8815 125.5238 107.3998 111.7717 111.7337 108.839 108.9052 108.1236 109.9106 121.3914 128.6868 113.364 122.3202 124.2899 105.3241 110.9237 111.0066 109.9309 109.8919 109.6856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 27 27 26 26 25 25 25 20 20 20 28 11 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 29 29 29 15 15 29 29 8 8 27 27 24 24 30 30 31 31 1 1 1 9 9 9 32 32 32 10 10 14 14 33 33 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 11 11 22 22 12 12 23 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 14 14 14 19 19 19 26 26 27 27 20 20 20 25 25 25 11 28 28 28 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 23 23 24 24 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 9 15 32 18 34 35 24 41 12 13 18 36 37 38 39 40 23 42 43 44 1 15 32 1 15 32 3 15 3 15 18 21 18 21 14 16 33 14 16 33 7 23 7 23 22 24 23 26 2 13 2 12 2 12 10 16 33 10 16 33 10 16 33 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 34 35 1 34 35 4 36 37 4 36 37 11 24 11 24 12 26 12 26 2 41 2 54.3598 156.3244 -69.5846 -52.9051 73.3134 -172.1109 -0.1996 178.6814 0.5433 178.7662 -173.2539 -53.3879 64.3507 179.6045 -61.0846 60.2347 -176.2016 -179.1929 -60.2999 61.9172 130.6878 7.476 -106.9573 -35.6373 -158.8491 86.7176 173.5983 -7.4374 -22.2274 156.7369 -1.4637 173.0088 -161.5342 12.9383 171.9467 -93.9993 37.8343 -47.7114 46.3426 178.1763 -18.8877 160.9543 -159.5641 20.2779 -1.5251 -178.4664 -179.1402 0.5825 -0.7241 -178.9063 15.0414 -166.9333 158.9235 -23.0511 -10.316 -121.4018 120.6221 104.4534 -6.6325 -124.6085 -142.6043 106.3098 -11.6662 71.918 -107.0099 -174.0247 7.0473 -56.2946 124.7774 4.8316 -178.0316 -169.1556 7.9812 110.0535 -70.8715 -75.7835 103.2914 29.33 -94.4994 146.3741 -147.9773 88.1933 -30.9332 -112.8228 127.835 9.7063 64.5733 -54.769 -172.8976 -51.9282 124.9638 128.2257 -54.8823 -156.6916 23.6149 26.1923 -153.5012 -0.1591 -178.9354 179.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 44 44 44 1.00e+00 60 F 0.000000 6.946190 0.000000 4.766147 5.800740 0.000000 4.333842 7.703443 6.452964 0.000000 5.550780 7.615756 3.918565 4.351709 0.000000 4.945567 5.371510 3.155508 4.214447 2.258154 0.000000 5.284071 5.974076 3.938061 8.756124 7.636146 6.460233 0.000000 6.302391 5.948486 6.387770 9.877024 9.769710 8.227913 2.830826 0.000000 2.740453 6.516626 2.385976 4.577794 3.346551 3.028716 4.793775 6.819146 0.000000 3.116904 5.273798 3.246068 6.535270 6.135464 4.899168 2.295980 3.773055 3.052564 0.000000 6.043301 4.584463 5.922894 9.155840 9.126363 7.375405 3.052780 1.385221 6.424888 3.487592 0.000000 4.550248 2.596058 3.741061 6.224861 5.996094 3.974288 4.002385 4.686975 4.112525 2.764699 3.581760 0.000000 5.405640 2.753086 4.426817 5.201445 5.073021 2.830534 6.168605 7.025548 4.590821 4.702544 5.854113 2.354613 0.000000 1.825759 6.994186 3.311368 5.115441 4.737193 4.389436 4.344792 6.136573 1.472973 2.522529 5.974972 4.427328 5.427233 0.000000 2.949161 6.304454 2.569334 6.289909 5.321611 4.593006 2.842828 4.959935 2.110445 1.447764 4.844013 3.741802 5.234391 1.555010 0.000000 3.601916 5.995620 1.210468 5.784727 3.961023 3.285815 3.722274 6.034076 1.386367 2.486376 5.659303 3.608805 4.499662 2.103985 1.562693 0.000000 3.166995 6.734651 3.248683 3.400302 2.385849 2.368950 6.085173 7.944026 1.397829 4.203078 7.401055 4.607451 4.375871 2.570748 3.471016 2.583936 0.000000 2.833619 7.399534 4.540236 2.396378 3.183574 3.346212 6.927609 8.502700 2.374450 4.841161 7.988647 5.319665 4.999535 2.949618 4.221163 3.719364 1.353302 0.000000 1.851525 7.859606 5.252482 2.988593 4.641747 4.633816 6.801172 8.087594 2.890523 4.645623 7.734494 5.626296 5.771949 2.653418 4.127047 4.195297 2.534913 1.513928 0.000000 4.129301 8.067873 5.705313 1.431047 3.284720 3.760573 8.354700 9.845689 3.769436 6.246234 9.231797 6.312587 5.469801 4.452906 5.698827 5.052892 2.490307 1.503950 2.539067 0.000000 4.611097 6.503514 3.210511 3.851262 1.248658 1.262474 6.697317 8.662310 2.496616 5.062099 7.967334 4.791827 3.973132 3.914837 4.427370 3.118859 1.543187 2.562898 3.972196 3.007886 0.000000 4.444677 5.074149 3.720125 7.792162 7.118313 5.737371 1.225833 2.706525 4.229313 1.366248 2.494577 2.940471 5.179148 3.802315 2.450351 3.335954 5.405439 6.153849 6.011502 7.534524 6.062800 0.000000 5.147338 4.007865 4.676284 8.107816 7.844477 6.117072 2.418461 2.239846 5.215733 2.417784 1.289630 2.466619 4.809553 4.917291 3.765510 4.424888 6.178215 6.849375 6.733612 8.097289 6.694427 1.529935 0.000000 5.339025 2.557046 4.549504 7.502940 7.292644 5.310548 3.563006 3.610891 5.163151 3.016764 2.364294 1.387236 3.533847 5.221297 4.264479 4.465143 5.852257 6.550934 6.677604 7.619208 6.109322 2.590721 1.480966 0.000000 5.690200 8.700596 7.715724 1.416834 5.121859 5.214633 10.160817 11.238558 5.916106 7.944794 10.476035 7.472440 6.181919 6.495949 7.693313 7.122093 4.657502 3.675510 4.243029 2.362928 4.864649 9.188220 9.446068 8.759047 0.000000 6.575873 1.745970 5.601241 8.313077 8.166130 6.041140 4.669952 4.262580 6.381530 4.381982 2.897281 2.333324 3.802817 6.547008 5.610542 5.679998 6.936700 7.627619 7.836088 8.560140 7.002290 3.842534 2.531746 1.365918 9.470525 0.000000 5.385178 1.781088 4.360590 6.130400 5.967128 3.749448 5.225937 5.806975 4.792639 4.028959 4.579177 1.310140 1.352953 5.368077 4.859166 4.419847 4.955264 5.638837 6.165704 6.366105 4.804565 4.222701 3.606697 2.234943 7.228052 2.471588 0.000000 7.460074 6.725890 7.808588 11.025324 11.157201 9.550714 4.204535 1.432063 8.202654 5.150097 2.294233 5.847709 8.125258 7.462695 6.354880 7.458479 9.294893 9.781138 9.279291 11.092704 10.027689 4.134275 3.469305 4.655758 12.356541 5.006691 6.858004 0.000000 2.895235 4.552260 3.371797 5.837196 5.806486 4.327063 3.121163 4.181574 2.975055 1.020991 3.583199 2.000596 3.818701 2.713053 2.083742 2.650560 3.854908 4.419904 4.323774 5.714282 4.638150 2.000817 2.445910 2.559176 7.223781 3.887128 3.198774 5.485259 0.000000 6.360706 2.855295 5.132931 5.646213 5.422507 3.239484 7.025748 7.833177 5.446592 5.681692 6.603961 3.225802 1.009622 6.377243 6.188699 5.347697 5.100287 5.710027 6.591639 5.981537 4.457232 6.079717 5.621386 4.255147 6.452018 4.251368 2.028508 8.878856 4.815247 0.000000 4.881535 3.662498 3.717225 4.588015 4.059810 1.825348 6.007471 7.226336 3.733037 4.417312 6.180074 2.602096 1.033087 4.731172 4.676302 3.759636 3.415553 4.140062 5.059495 4.647206 2.942209 5.078320 5.019232 3.939917 5.635639 4.479184 2.045306 8.431637 3.601952 1.722987 0.000000 2.412154 8.072122 3.908411 5.586969 5.051444 5.143045 4.897751 6.795659 2.133860 3.393930 6.804825 5.498910 6.464343 1.092800 2.225911 2.778624 3.089350 3.315672 2.871448 4.752686 4.455722 4.565276 5.809926 6.240386 6.896614 7.581811 6.445679 8.095935 3.745206 7.392673 5.713497 0.000000 3.727782 7.086317 3.047492 7.269253 6.045694 5.517075 2.547954 4.899585 2.959012 2.091670 5.059862 4.592050 6.226049 2.266802 1.089070 2.276704 4.353947 5.099622 4.912836 6.589309 5.279808 2.631960 4.129274 4.890933 8.662964 6.219445 5.760758 6.267140 2.973078 7.162044 5.684640 2.488305 0.000000 2.426717 8.855189 5.707511 3.740756 5.026134 5.405035 7.197708 8.607688 3.334494 5.195932 8.403621 6.529046 6.785970 2.908769 4.462740 4.626302 3.117769 2.183705 1.096225 3.059842 4.565434 6.546549 7.429098 7.522687 4.830624 8.739196 7.150247 9.798724 5.057761 7.608911 6.024561 2.697263 5.057671 0.000000 2.381713 8.063001 6.162941 2.546090 5.295400 5.159917 7.562963 8.556761 3.861999 5.329021 8.140419 6.023749 5.989694 3.625348 5.026889 5.134850 3.339750 2.134198 1.093138 2.592820 4.619060 6.674230 7.214102 7.067983 3.669595 8.135794 6.444092 9.660792 4.875795 6.752883 5.386284 3.899039 5.851798 1.766107 0.000000 4.562176 9.141040 6.471318 2.071113 3.909137 4.768080 9.053263 10.577852 4.411459 6.962974 10.059341 7.303607 6.567823 4.914472 6.296611 5.757005 3.246685 2.145254 2.757383 1.104800 3.872142 8.289605 8.948392 8.576403 2.563040 9.568442 7.430688 11.816688 6.522456 7.085670 5.739196 4.988386 7.092267 2.903966 2.731905 0.000000 4.938970 8.070011 5.574143 2.090728 2.515644 3.307734 8.637548 10.294491 3.992152 6.651224 9.615903 6.476714 5.362083 4.964176 6.050075 5.138569 2.602132 2.151774 3.479501 1.096852 2.522413 7.866265 8.423647 7.834995 2.675900 8.705444 6.389698 11.583116 6.116273 5.741420 4.482472 5.284117 6.932199 3.960560 3.662052 1.772500 0.000000 6.054192 8.601775 8.328107 2.031541 6.003681 5.771002 10.521585 11.344282 6.574148 8.276389 10.524150 7.596333 6.254486 7.066919 8.202677 7.724292 5.393752 4.424849 4.814667 3.289325 5.613263 9.475470 9.572949 8.822790 1.092642 9.429694 7.269120 12.379277 7.479018 6.467309 5.874572 7.554714 9.208683 5.492789 4.079078 3.561289 3.652719 0.000000 6.391401 8.790453 7.746363 2.091635 4.766411 5.005280 10.519648 11.745632 6.176785 8.382525 10.924283 7.716835 6.175105 6.966808 8.077103 7.307203 4.827067 4.073120 4.938823 2.661051 4.689806 9.581318 9.838931 9.053354 1.100425 9.701290 7.344406 12.906150 7.655636 6.307817 5.597887 7.380410 9.049373 5.515814 4.538381 2.940738 2.503452 1.783624 0.000000 5.984177 9.694511 8.309904 2.091417 5.595495 6.012405 10.724249 11.851141 6.349726 8.499906 11.181188 8.314241 7.176507 6.809482 8.134630 7.641741 5.120672 3.994917 4.363856 2.654036 5.478277 9.796194 10.160405 9.584293 1.100735 10.372557 8.175467 12.971013 7.858854 7.498108 6.576624 7.051557 9.039195 4.721925 3.744960 2.367360 3.083538 1.784614 1.782171 0.000000 7.441464 2.484965 6.467959 9.351827 9.209812 7.098142 5.023400 4.134928 7.345615 5.107978 2.830513 3.371890 4.844822 7.417189 6.388118 6.574106 7.970864 8.659278 8.798101 9.617895 8.056296 4.353186 2.923503 2.207320 10.504280 1.078954 3.532537 4.610092 4.738085 5.215211 5.548246 8.420612 6.882602 9.676987 9.088907 10.615457 9.780563 10.427023 10.752397 11.403280 0.000000 7.821472 7.740870 8.256528 11.625594 11.680933 10.216283 4.446236 2.016570 8.609010 5.589922 3.208564 6.676997 8.998067 7.750040 6.646350 7.863217 9.778222 10.248984 9.660240 11.614485 10.593425 4.597489 4.246301 5.556578 12.979074 6.017500 7.762849 1.090885 6.072390 9.791001 9.223584 8.257200 6.394128 10.073545 10.084613 12.272213 12.138093 13.047392 13.559651 13.530075 5.654257 0.000000 8.282938 6.616529 8.162195 11.655117 11.602799 9.899396 4.640392 2.089817 8.806799 5.781181 2.570383 6.109502 8.320973 8.202634 7.001656 7.960000 9.878582 10.451850 10.066336 11.736296 10.475929 4.638850 3.796628 4.801813 12.972398 4.889132 6.999376 1.094218 6.064230 8.988425 8.709098 8.883959 6.927889 10.635777 10.458987 12.517445 12.155299 12.978717 13.461875 13.646356 4.289299 1.789177 0.000000 7.366212 6.722060 8.272523 10.825744 11.379863 9.716576 4.898200 2.091031 8.420771 5.408712 2.584553 5.944368 8.127406 7.634760 6.695091 7.825495 9.418520 9.773783 9.184722 11.021365 10.208482 4.590960 3.770521 4.799685 12.112611 5.085998 6.889987 1.094479 5.597049 8.875395 8.492438 8.304108 6.731063 9.743647 9.446681 11.735408 11.575682 12.049583 12.718350 12.721779 4.703888 1.788963 1.789424 0.000000 0.2328060 0.1021592 0.0888208 1 -2102.79386692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 2.59D+02 5.34D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 6.95D+01 1.16D+00. 132 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 7.63D-01 9.52D-02. 132 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 5.39D-03 5.04D-03. 132 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 1.31D-05 2.81D-04. 117 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 1.93D-08 1.02D-05. 43 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 2.13D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 1.85D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 823 with 135 vectors. Isotropic polarizability for W= 0.000000 338.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.02384 2.02691 2.03870 2.04086 2.04250 2.04993 2.05929 2.06471 2.06915 2.07480 2.09516 2.10165 2.11346 2.11442 2.12118 2.13356 2.14361 2.15060 2.15549 2.16325 2.17256 2.17985 2.19380 2.20437 2.21262 2.23597 2.23771 2.24932 2.26696 2.29471 2.31212 2.31669 2.32262 2.33735 2.34847 2.36159 2.37488 2.38308 2.38656 2.40995 2.41920 2.43355 2.45026 2.46108 2.46670 2.46938 2.47567 2.48453 2.50735 2.51993 2.52684 2.53958 2.54846 2.55267 2.56297 2.57452 2.58152 2.58557 2.59467 2.60398 2.60931 2.61319 2.62614 2.63477 2.65144 2.66299 2.67699 2.68224 2.69417 2.69769 2.70556 2.72222 2.72739 2.73645 2.75364 2.75513 2.77621 2.79938 2.82060 2.82345 2.83085 2.84280 2.84809 2.85930 2.86325 2.87249 2.90337 2.91609 2.92129 2.92666 2.94057 2.95073 2.97309 2.98547 3.00521 3.01307 3.03175 3.03382 3.05609 3.06709 3.10515 3.15272 3.17444 3.18403 3.19268 3.21871 3.25930 3.26074 3.27331 3.31045 3.34163 3.36187 3.39514 3.40581 3.42543 3.43528 3.44131 3.45548 3.46640 3.48955 3.51969 3.55760 3.82502 3.92323 3.93625 3.95143 3.98493 3.98706 4.05655 4.08767 4.11570 4.12244 4.16549 4.16851 4.17602 4.24255 4.31082 4.34021 4.38441 4.42955 4.44747 4.45305 4.47236 4.49936 4.52892 4.54268 4.64669 4.67545 4.73303 4.89825 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 S S O O O O O O N N N N N 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 0.070029 0.217286 -0.512340 -0.506031 -0.615343 -0.599231 -0.543055 -0.386694 -0.490839 -0.498858 -0.222407 -0.551392 -0.649974 -0.083662 -0.059001 0.588469 0.242798 0.014637 -0.395939 0.017940 0.471704 0.581958 0.160259 0.321073 -0.067907 -0.338490 0.288919 -0.064327 0.298127 0.295232 0.313795 0.175750 0.157376 0.160678 0.160115 0.090776 0.106105 0.117384 0.100336 0.099943 0.155037 0.132920 0.123883 0.122959 -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 S S O O O O O O N N N N N C C C C C C C C C C C C C C C 0.070029 0.217286 -0.512340 -0.506031 -0.615343 -0.599231 -0.543055 -0.386694 -0.490839 -0.200731 -0.222407 -0.551392 -0.040947 0.092088 0.098375 0.588469 0.242798 0.014637 -0.075146 0.214821 0.471704 0.581958 0.160259 0.321073 0.249756 -0.183453 0.288919 0.315435 -1.00000 314.146 63.356 359.579 -49.375 -25.328 340.299 371.998 59.405 412.218 -38.777 -13.058 387.634 -1.6877 0.0016 0.0017 0.0021 2.8792 9.0483 15.2536 25.7745 36.1486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1305 25.7642 36.1248 45.4873 55.3865 58.7732 61.0916 71.1654 83.9389 87.1454 96.0681 106.9822 121.4126 133.2212 141.1991 156.4749 174.5952 178.1808 200.2389 209.2494 227.5004 242.6759 254.7303 258.1951 278.8357 281.7060 304.8446 314.7221 320.4455 328.7758 346.1278 368.9377 391.1453 404.1727 419.5804 428.7342 456.3078 484.8697 531.4397 560.5477 580.6335 591.3997 596.4961 624.3391 661.6112 667.8002 684.7537 694.4784 704.8308 713.8481 741.4992 760.0737 768.2046 774.4874 788.5274 800.1218 815.0851 821.8021 868.6392 899.9067 901.7145 919.0684 960.5661 975.5786 975.8828 1015.6732 1041.8695 1067.6817 1074.0782 1076.3318 1121.0603 1131.0593 1145.5686 1156.2703 1173.8319 1174.7873 1183.8017 1198.5091 1213.2884 1218.5903 1227.8632 1238.5601 1270.0523 1272.5091 1291.8064 1308.0539 1317.8892 1333.3727 1337.9183 1360.4733 1376.1423 1396.6318 1420.8247 1462.5809 1469.3696 1482.7286 1484.9498 1489.5967 1507.2121 1512.7937 1535.0639 1549.0970 1586.7668 1604.5147 1656.6126 1678.1726 1679.4292 1706.1697 1757.7457 1837.8574 2951.2488 2986.7176 3033.7126 3043.3107 3048.5622 3060.4477 3093.9795 3118.5256 3119.5934 3125.7178 3160.2736 3161.7281 3227.1176 3290.4511 3445.7298 3658.6920 7.1393 5.0232 6.2611 7.6917 4.9239 5.1038 8.7385 10.1845 3.2809 3.2964 3.6119 2.7226 6.1706 8.5698 8.2925 9.1212 2.3152 3.2647 4.3921 2.8044 1.8866 5.4222 3.9417 5.7357 6.4513 8.3224 5.5252 6.3948 4.2952 7.4606 4.9655 4.6986 1.2832 4.8992 7.3033 5.0473 5.2622 6.3153 7.1104 4.6548 6.9300 3.8408 5.7718 4.2320 3.1900 3.9705 5.8601 4.5094 1.7474 3.5084 3.2536 4.8746 3.8775 1.6509 4.4516 7.0741 8.0975 7.3465 4.5855 2.0476 5.5260 4.1322 4.5380 5.6865 2.8055 2.7765 3.4647 2.3112 3.9223 7.2735 7.6553 3.7180 3.0315 1.7427 1.2651 1.2654 1.2795 1.7270 1.5118 1.5526 1.4976 2.5091 1.1737 1.5257 2.5294 1.4490 2.0730 1.6888 3.6102 4.8475 4.3213 4.6389 1.8509 1.0968 1.1475 1.0489 1.1401 1.0591 1.0504 1.0664 1.0818 8.2426 3.2657 1.7245 10.9929 1.3151 7.3810 11.8735 9.0738 12.6474 1.0695 1.0366 1.1039 1.0308 1.0654 1.0909 1.0874 1.1078 1.0987 1.0979 1.0874 1.1040 1.0732 1.0952 1.0781 1.0826 0.0010 0.0020 0.0048 0.0094 0.0089 0.0104 0.0192 0.0304 0.0136 0.0147 0.0196 0.0184 0.0536 0.0896 0.0974 0.1316 0.0416 0.0611 0.1038 0.0723 0.0575 0.1881 0.1507 0.2253 0.2955 0.3891 0.3025 0.3732 0.2599 0.4751 0.3505 0.3768 0.1157 0.4715 0.7575 0.5466 0.6456 0.8748 1.1832 0.8617 1.3765 0.7915 1.2100 0.9719 0.8227 1.0433 1.6189 1.2814 0.5115 1.0533 1.0540 1.6592 1.3482 0.5834 1.6308 2.6683 3.1696 2.9232 2.0385 0.9770 2.6473 2.0565 2.4670 3.1888 1.5742 1.6876 2.2158 1.5523 2.6660 4.9647 5.6685 2.8024 2.3439 1.3727 1.0270 1.0289 1.0564 1.4616 1.3112 1.3584 1.3303 2.2678 1.1155 1.4556 2.4869 1.4608 2.1213 1.7690 3.8075 5.2863 4.8216 5.3313 2.2015 1.3823 1.4597 1.3586 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