Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 22-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (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 382.31029999999976 -1 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2645,5.138,.956;5.3264,.2786,-1.5609;.3024,4.6537,-1.3236;.9127,7.2117,-2.5936;2.6174,6.4309,-3.7973;-.0885,2.2131,.2391;.0342,-.4535,.6281;2.2122,5.8101,-.5021;1.84,3.1778,.9076;1.2055,-.2176,.1666;3.8342,2.0611,-.6547;5.9372,2.9788,-1.3708;2.5122,5.6131,.8738;1.3824,4.5351,.9055;1.1436,5.0011,-.4635;2.8829,6.4407,-1.4934;4.9684,6.443,-.1121;4.2021,6.7613,-1.3344;4.9715,7.4478,-2.3813;2.1629,6.6952,-2.6612;1.1479,2.1062,.4278;1.8013,.9218,.0629;3.0967,.918,-.4889;3.7688,-.2383,-.944;5.0699,1.9721,-1.19;-.5053,-1.6244,.0056;2.7479,2.952,1.2883;6.9265,2.787,-1.4389;5.6012,3.9288,-1.4389;2.3252,6.3993,1.6054;.6293,4.4309,1.6866;4.9311,7.3984,.4112;5.9073,6.0927,-.5409;5.446,6.709,-3.0271;4.3024,8.0719,-2.9737;5.7367,8.0719,-1.9197;3.2607,-1.1982,-.8511;-.8292,-2.3274,.7731;-1.357,-1.3462,-.615;.2596,-2.0911,-.615; 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 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 19 19 21 22 23 24 26 26 26 13 17 24 25 15 20 20 21 10 26 13 15 16 14 21 27 22 23 25 25 28 29 14 30 15 31 18 20 18 32 33 19 34 35 36 22 23 24 37 38 39 40 1.8174 1.8274 1.7533 1.7525 1.2523 1.3544 1.2519 1.2552 1.2808 1.4316 1.4219 1.3409 1.3528 1.4324 1.3629 1.01 1.29 1.3705 1.3497 1.3411 1.01 1.01 1.5619 1.09 1.4657 1.09 1.3669 1.3953 1.4773 1.09 1.09 1.4694 1.09 1.09 1.09 1.4011 1.408 1.4127 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 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 13 24 10 13 13 15 14 14 21 7 23 25 25 28 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 32 16 16 17 18 18 18 34 34 35 4 4 5 6 6 9 10 10 21 11 11 22 2 2 23 2 2 11 7 7 7 38 38 39 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 17 17 17 13 13 13 25 25 24 24 26 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 21 21 21 27 27 27 14 14 27 27 7 7 25 25 23 23 28 28 29 29 1 1 1 8 8 8 30 30 30 9 9 13 13 31 31 8 8 20 20 8 8 18 18 1 1 32 32 33 33 16 16 16 17 17 17 6 6 9 9 10 10 21 21 11 11 22 22 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 17 17 17 24 24 25 25 10 26 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 21 21 21 21 22 22 23 23 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 8 14 30 18 32 33 23 37 11 12 22 38 39 40 1 14 30 1 14 30 3 14 3 14 18 20 18 20 13 15 31 13 15 31 6 22 6 22 21 23 22 24 2 12 2 11 2 11 9 15 31 9 15 31 9 15 31 3 8 3 8 3 8 17 19 17 19 4 5 4 5 16 19 16 19 16 19 34 35 36 34 35 36 10 23 10 23 11 24 11 24 2 37 2 37 48.4483 146.0639 -83.3695 -41.6774 71.6624 -155.0181 0.7663 -179.234 -1.1901 177.3907 151.6577 126.7947 -113.2054 6.794 128.2923 6.4609 -106.9626 -44.0204 -165.8519 80.7247 179.1666 -6.9095 -8.8077 165.1163 15.2661 -166.4359 -153.9936 24.3044 -153.0255 -61.0289 72.0172 26.9742 118.9707 -107.9831 -17.2088 158.6894 162.7915 -21.3103 -2.6879 -179.6947 179.9077 -0.8728 1.3928 -177.1961 -21.7271 156.5768 158.2726 -23.4234 -4.1763 -113.9112 116.3202 103.7925 -5.9424 -135.711 -133.7815 116.4836 -13.285 66.213 -107.8608 -179.6023 6.3239 -50.2495 135.6767 0.479 -179.8968 -177.6897 1.9346 45.8444 -132.2962 -135.9211 45.9382 19.3959 -160.2538 -98.6951 81.6552 137.4878 -42.1618 -91.0744 28.9263 148.9257 88.5791 -151.4202 -31.4209 -34.2413 142.6057 149.8763 -33.2767 179.8937 0.7666 2.937 -176.1901 -0.1329 179.8674 179.0703 -0.9295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 65 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00155 0.00201 0.00280 0.00426 0.00477 0.00613 0.00945 0.01087 0.01344 0.01547 0.01632 0.01683 0.01751 0.01954 0.02044 0.02159 0.02318 0.02393 0.02532 0.02623 0.03108 0.03541 0.03750 0.04059 0.04194 0.04546 0.04992 0.05152 0.05538 0.06403 0.07249 0.07383 0.07611 0.07715 0.08110 0.09228 0.10266 0.10688 0.11165 0.11924 0.12554 0.13231 0.14659 0.15634 0.15865 0.15945 0.15985 0.16019 0.16095 0.16194 0.16313 0.16927 0.18446 0.20697 0.21387 0.22057 0.22633 0.23168 0.23623 0.23845 0.24114 0.24425 0.24595 0.25019 0.25244 0.25309 0.25447 0.26545 0.27451 0.28361 0.29098 0.29288 0.29902 0.31452 0.32923 0.33137 0.33928 0.34727 0.34746 0.34798 0.34809 0.34817 0.34824 0.34846 0.34870 0.34928 0.35027 0.35196 0.35875 0.36271 0.38042 0.40694 0.41537 0.42344 0.42825 0.45927 0.45950 0.46075 0.46566 0.47271 0.49805 0.50688 0.51823 0.53403 0.54436 0.54956 0.57937 0.58784 0.67485 0.75950 0.80972 0.82069 0.83450 -8.96523845e-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 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 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 3.46403 3.48816 3.28936 3.35638 2.29222 2.37282 2.37605 2.31727 2.63542 2.70493 2.75679 2.60724 2.67098 2.71164 2.57020 1.91072 2.43402 2.62148 2.46621 2.58228 1.90927 1.91256 2.95510 2.06514 2.93657 2.06219 2.55639 2.92595 2.87049 2.07295 2.06910 2.85172 2.07544 2.05677 2.07596 2.87803 2.77579 2.58376 2.03925 2.06127 2.06785 2.06803 1.62965 1.54623 1.90810 1.66448 2.21620 2.33778 2.13677 2.07714 2.06786 1.95493 1.93355 2.05395 1.99500 1.98853 1.93207 2.05041 1.91298 1.53712 1.97884 2.02474 2.09654 2.02969 1.88558 1.47768 1.95813 1.99410 2.33508 2.35251 1.59449 2.07009 2.00274 2.20727 2.04529 1.89217 1.82494 1.92598 1.90718 1.85729 2.17578 2.14382 1.96255 1.92960 1.93879 1.92896 1.89067 1.85720 1.91652 2.24311 1.99539 2.04459 2.17033 2.10880 2.00401 2.15029 2.08246 2.04852 2.05721 2.02982 2.19602 1.91751 2.11999 2.24568 1.99767 2.11237 2.17125 1.83826 1.93513 1.93705 1.91923 1.91771 1.91526 0.95074 2.67813 -1.24482 -0.79127 1.40200 -2.90518 0.00167 -3.13970 -0.00255 -3.08099 -3.10572 -3.12237 -1.04705 1.08631 1.97100 -0.10140 -2.15407 -0.83215 -2.90454 1.32597 -2.99272 0.10201 -0.22839 2.86633 0.22881 -2.83391 -2.43579 0.78468 1.99984 -2.54501 -0.27615 -1.08378 0.65456 2.92341 0.01199 -3.14046 3.09590 -0.05655 -0.02857 -3.10178 3.12299 -0.00128 0.00261 3.07861 -0.49002 2.72126 -2.89332 0.31796 0.17716 -1.87182 2.42088 2.13896 0.08999 -1.90050 -2.13409 2.10013 0.10964 0.88575 -2.20818 2.99879 -0.09514 -1.33027 1.85900 0.02964 -3.05939 3.08214 -0.00689 0.67833 -2.47619 -2.37715 0.75152 0.38233 -2.80705 -1.79407 1.29974 2.45268 -0.73670 -2.08880 0.01083 2.14273 1.09957 -3.08398 -0.95209 -1.76192 1.31253 1.39011 -1.81863 -2.92007 0.20237 0.28595 -2.87479 -0.00064 3.14071 -3.12335 0.01800 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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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2.13677 2.07714 2.06786 1.95493 1.93355 2.05395 1.99500 1.98853 1.93207 2.05041 1.91298 1.53712 1.97884 2.02474 2.09654 2.02969 1.88558 1.47768 1.95813 1.99410 2.33508 2.35251 1.59449 2.07009 2.00274 2.20727 2.04529 1.89217 1.82494 1.92598 1.90718 1.85729 2.17578 2.14382 1.96255 1.92960 1.93879 1.92896 1.89067 1.85720 1.91652 2.24311 1.99539 2.04459 2.17033 2.10880 2.00401 2.15029 2.08246 2.04852 2.05721 2.02982 2.19602 1.91751 2.11999 2.24568 1.99767 2.11237 2.17125 1.83826 1.93513 1.93705 1.91923 1.91771 1.91526 0.95074 2.67813 -1.24481 -0.79126 1.40200 -2.90518 0.00167 -3.13970 -0.00255 -3.08099 -3.10572 -3.12236 -1.04705 1.08632 1.97100 -0.10140 -2.15407 -0.83215 -2.90455 1.32597 -2.99272 0.10201 -0.22839 2.86634 0.22881 -2.83391 -2.43579 0.78468 1.99983 -2.54501 -0.27616 -1.08378 0.65456 2.92341 0.01199 -3.14047 3.09590 -0.05655 -0.02857 -3.10177 3.12299 -0.00128 0.00261 3.07861 -0.49002 2.72126 -2.89332 0.31796 0.17716 -1.87181 2.42089 2.13896 0.08999 -1.90050 -2.13408 2.10013 0.10964 0.88574 -2.20818 2.99879 -0.09514 -1.33027 1.85899 0.02964 -3.05939 3.08214 -0.00689 0.67832 -2.47620 -2.37716 0.75151 0.38233 -2.80705 -1.79407 1.29974 2.45267 -0.73671 -2.08880 0.01084 2.14274 1.09957 -3.08398 -0.95208 -1.76193 1.31251 1.39010 -1.81864 -2.92005 0.20239 0.28597 -2.87477 -0.00064 3.14071 -3.12335 0.01800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000096 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.733449e-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 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 19 19 21 22 23 24 26 26 26 13 17 24 25 15 20 20 21 10 26 13 15 16 14 21 27 22 23 25 25 28 29 14 30 15 31 18 20 18 32 33 19 34 35 36 22 23 24 37 38 39 40 1.8331 1.8459 1.7407 1.7761 1.213 1.2556 1.2574 1.2262 1.3946 1.4314 1.4588 1.3797 1.4134 1.4349 1.3601 1.0111 1.288 1.3872 1.3051 1.3665 1.0103 1.0121 1.5638 1.0928 1.554 1.0913 1.3528 1.5483 1.519 1.097 1.0949 1.5091 1.0983 1.0884 1.0985 1.523 1.4689 1.3673 1.0791 1.0908 1.0943 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 24 10 13 13 15 14 14 21 7 23 25 25 28 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 32 16 16 17 18 18 18 34 34 35 4 4 5 6 6 9 10 10 21 11 11 22 2 2 23 2 2 11 7 7 7 38 38 39 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 25 26 15 16 16 21 27 27 22 25 28 29 29 8 14 30 14 30 30 13 15 31 15 31 31 8 14 14 18 20 20 18 32 33 32 33 33 17 19 19 34 35 36 35 36 36 5 16 16 9 22 22 21 23 23 22 24 24 23 37 37 11 12 12 38 39 40 39 40 40 93.3719 88.5922 109.3263 95.3677 126.9789 133.9448 122.428 119.0113 118.4799 112.0091 110.7841 117.6824 114.305 113.9347 110.6994 117.4797 109.6058 88.0703 113.3793 116.009 120.1228 116.2928 108.0356 84.6647 112.1926 114.2537 133.79 134.7887 91.3573 118.6076 114.7484 126.4672 117.1865 108.4135 104.5616 110.3504 109.2734 106.4151 124.6629 122.832 112.4459 110.5577 111.0847 110.5211 108.3276 106.4097 109.8085 128.521 114.3277 117.1464 124.3507 120.8252 114.8211 123.2026 119.3159 117.3714 117.8693 116.2998 125.8224 109.8654 121.4667 128.6679 114.4583 121.0301 124.4036 105.3244 110.8746 110.9849 109.9639 109.8766 109.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 25 25 24 24 26 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 21 21 21 27 27 27 14 14 27 27 7 7 25 25 23 23 28 28 29 29 1 1 1 8 8 8 30 30 30 9 9 13 13 31 31 8 8 20 20 8 8 18 18 1 1 32 32 33 33 16 16 16 17 17 17 6 6 9 9 10 10 21 21 11 11 22 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 13 13 13 17 17 17 24 24 25 25 10 26 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 21 21 21 21 22 22 23 23 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 8 14 30 18 32 33 23 37 11 12 22 38 39 40 1 14 30 1 14 30 3 14 3 14 18 20 18 20 13 15 31 13 15 31 6 22 6 22 21 23 22 24 2 12 2 11 2 11 9 15 31 9 15 31 9 15 31 3 8 3 8 3 8 17 19 17 19 4 5 4 5 16 19 16 19 16 19 34 35 36 34 35 36 10 23 10 23 11 24 11 24 2 37 2 54.4731 153.4453 -71.3227 -45.3362 80.3288 -166.4546 0.0959 -179.8915 -0.146 -176.5276 -177.9446 -178.8983 -59.9916 62.2412 112.9298 -5.8095 -123.4189 -47.6787 -166.418 75.9726 -171.4702 5.8446 -13.086 164.2288 13.1098 -162.3712 -139.5603 44.9587 114.5824 -145.8181 -15.8224 -62.0959 37.5036 167.4993 0.6868 -179.9353 177.382 -3.2401 -1.637 -177.7187 178.9343 -0.0731 0.1495 176.3914 -28.076 155.9166 -165.775 18.2176 10.1505 -107.2471 138.7064 122.5534 5.1558 -108.8906 -122.2741 120.3283 6.2819 50.7495 -126.5193 171.8179 -5.4509 -76.2186 106.5126 1.6981 -175.29 176.5935 -0.3946 38.8652 -141.8754 -136.2006 43.0589 21.9058 -160.8322 -102.7924 74.4695 140.528 -42.21 -119.6796 0.6206 122.7694 63.0005 -176.6992 -54.5505 -100.9506 75.2023 79.6475 -104.1996 -167.3076 11.595 16.384 -164.7134 -0.0369 179.9493 -178.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2505,5.1092,1.1707;3.8773,-2.5929,-2.5535;4.0518,4.9113,-2.9192;3.3907,8.0859,-3.1399;5.088,8.7011,-1.7744;.6034,1.6913,-1.6893;1.6965,1.2495,1.4534;2.7414,6.0926,-1.3133;2.4619,2.859,-1.0426;2.3098,.2318,.7232;3.1367,-.1066,-2.7704;3.9429,-1.0164,-4.7972;1.7483,5.3153,-.5801;2.0335,4.1281,-1.5572;3.1467,5.0524,-2.124;3.3347,7.3105,-.9102;2.4451,6.9245,1.4423;3.1837,7.711,.3731;3.6865,9.0405,.8798;4.0133,8.1094,-2.0498;1.7021,1.7357,-1.1465;2.3238,.4849,-.5396;2.8881,-.5061,-1.4655;3.2155,-1.7966,-1.1542;3.6552,-1.0836,-3.4631;1.755,.9332,2.8482;3.338,2.8037,-.5408;4.6522,-1.6398,-5.1564;3.9996,-.0749,-5.1642;.7434,5.7425,-.6255;1.2044,3.9516,-2.2444;1.4522,7.3572,1.6167;2.9881,7.0045,2.3897;4.4209,8.8943,1.6833;4.1606,9.6096,.0823;2.863,9.6235,1.3144;3.1095,-2.3104,-.2112;1.2438,1.7547,3.3517;1.2409,-.0101,3.056;2.7918,.8729,3.1932; 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 0 382.31029999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;10;11;12;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2505,5.1092,1.1707;3.8773,-2.5929,-2.5535;4.0518,4.9113,-2.9192;3.3907,8.0859,-3.1399;5.088,8.7011,-1.7744;.6034,1.6913,-1.6893;1.6965,1.2495,1.4534;2.7414,6.0926,-1.3133;2.4619,2.859,-1.0426;2.3098,.2318,.7232;3.1367,-.1066,-2.7704;3.9429,-1.0164,-4.7972;1.7483,5.3153,-.5801;2.0335,4.1281,-1.5572;3.1467,5.0524,-2.124;3.3347,7.3105,-.9102;2.4451,6.9245,1.4423;3.1837,7.711,.3731;3.6865,9.0405,.8798;4.0133,8.1094,-2.0498;1.7021,1.7357,-1.1465;2.3238,.4849,-.5396;2.8881,-.5061,-1.4655;3.2155,-1.7966,-1.1542;3.6552,-1.0836,-3.4631;1.755,.9332,2.8482;3.338,2.8037,-.5408;4.6522,-1.6398,-5.1564;3.9996,-.0749,-5.1642;.7434,5.7425,-.6255;1.2044,3.9516,-2.2444;1.4522,7.3572,1.6167;2.9881,7.0045,2.3897;4.4209,8.8943,1.6833;4.1606,9.6096,.0823;2.863,9.6235,1.3144;3.1095,-2.3104,-.2112;1.2438,1.7547,3.3517;1.2409,-.0101,3.056;2.7918,.8729,3.1932; 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 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 19 19 21 22 23 24 26 26 26 13 17 24 25 15 20 20 21 10 26 13 15 16 14 21 27 22 23 25 25 28 29 14 30 15 31 18 20 18 32 33 19 34 35 36 22 23 24 37 38 39 40 1.8331 1.8459 1.7407 1.7761 1.213 1.2556 1.2574 1.2262 1.3946 1.4314 1.4588 1.3797 1.4134 1.4349 1.3601 1.0111 1.288 1.3872 1.3051 1.3665 1.0103 1.0121 1.5638 1.0928 1.554 1.0913 1.3528 1.5483 1.519 1.097 1.0949 1.5091 1.0983 1.0884 1.0985 1.523 1.4689 1.3673 1.0791 1.0908 1.0943 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 24 10 13 13 15 14 14 21 7 23 25 25 28 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 32 16 16 17 18 18 18 34 34 35 4 4 5 6 6 9 10 10 21 11 11 22 2 2 23 2 2 11 7 7 7 38 38 39 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 25 26 15 16 16 21 27 27 22 25 28 29 29 8 14 30 14 30 30 13 15 31 15 31 31 8 14 14 18 20 20 18 32 33 32 33 33 17 19 19 34 35 36 35 36 36 5 16 16 9 22 22 21 23 23 22 24 24 23 37 37 11 12 12 38 39 40 39 40 40 93.3719 88.5922 109.3263 95.3677 126.9789 133.9448 122.428 119.0113 118.4799 112.0091 110.7841 117.6824 114.305 113.9347 110.6994 117.4797 109.6058 88.0703 113.3793 116.009 120.1228 116.2928 108.0356 84.6647 112.1926 114.2537 133.79 134.7887 91.3573 118.6076 114.7484 126.4672 117.1865 108.4135 104.5616 110.3504 109.2734 106.4151 124.6629 122.832 112.4459 110.5577 111.0847 110.5211 108.3276 106.4097 109.8085 128.521 114.3277 117.1464 124.3507 120.8252 114.8211 123.2026 119.3159 117.3714 117.8693 116.2998 125.8224 109.8654 121.4667 128.6679 114.4583 121.0301 124.4036 105.3244 110.8746 110.9849 109.9639 109.8766 109.7363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 25 25 24 24 26 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 21 21 21 27 27 27 14 14 27 27 7 7 25 25 23 23 28 28 29 29 1 1 1 8 8 8 30 30 30 9 9 13 13 31 31 8 8 20 20 8 8 18 18 1 1 32 32 33 33 16 16 16 17 17 17 6 6 9 9 10 10 21 21 11 11 22 22 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 17 17 17 24 24 25 25 10 26 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 21 21 21 21 22 22 23 23 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 8 14 30 18 32 33 23 37 11 12 22 38 39 40 1 14 30 1 14 30 3 14 3 14 18 20 18 20 13 15 31 13 15 31 6 22 6 22 21 23 22 24 2 12 2 11 2 11 9 15 31 9 15 31 9 15 31 3 8 3 8 3 8 17 19 17 19 4 5 4 5 16 19 16 19 16 19 34 35 36 34 35 36 10 23 10 23 11 24 11 24 2 37 2 37 54.4731 153.4453 -71.3227 -45.3362 80.3288 -166.4546 0.0959 -179.8915 -0.146 -176.5276 -177.9446 -178.8983 -59.9916 62.2412 112.9298 -5.8095 -123.4189 -47.6787 -166.418 75.9726 -171.4702 5.8446 -13.086 164.2288 13.1098 -162.3712 -139.5603 44.9587 114.5824 -145.8181 -15.8224 -62.0959 37.5036 167.4993 0.6868 -179.9353 177.382 -3.2401 -1.637 -177.7187 178.9343 -0.0731 0.1495 176.3914 -28.076 155.9166 -165.775 18.2176 10.1505 -107.2471 138.7064 122.5534 5.1558 -108.8906 -122.2741 120.3283 6.2819 50.7495 -126.5193 171.8179 -5.4509 -76.2186 106.5126 1.6981 -175.29 176.5935 -0.3946 38.8652 -141.8754 -136.2006 43.0589 21.9058 -160.8322 -102.7924 74.4695 140.528 -42.21 -119.6796 0.6206 122.7694 63.0005 -176.6992 -54.5505 -100.9506 75.2023 79.6475 -104.1996 -167.3076 11.595 16.384 -164.7134 -0.0369 179.9493 -178.9547 1.0315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00181 0.00206 0.00287 0.00320 0.00356 0.00396 0.00516 0.00627 0.00684 0.01039 0.01217 0.01340 0.01372 0.01484 0.01500 0.01569 0.01989 0.02098 0.02184 0.02252 0.03174 0.03277 0.03437 0.03483 0.04250 0.04426 0.04738 0.04884 0.05232 0.05527 0.05581 0.05781 0.05952 0.06147 0.06710 0.07250 0.08528 0.08583 0.09028 0.09043 0.09338 0.10693 0.12044 0.12179 0.12326 0.12404 0.13030 0.13341 0.14444 0.14971 0.15199 0.15328 0.15966 0.16416 0.16727 0.17500 0.17577 0.17615 0.17693 0.18438 0.18535 0.18665 0.19097 0.19169 0.19456 0.19748 0.20080 0.20925 0.21764 0.21927 0.23063 0.23530 0.24684 0.24720 0.26301 0.27654 0.28556 0.28830 0.30863 0.31294 0.31639 0.32591 0.32866 0.33219 0.33626 0.33639 0.33936 0.34048 0.34225 0.34512 0.34653 0.34797 0.35735 0.36192 0.37161 0.37269 0.38075 0.38170 0.43032 0.45422 0.45760 0.46910 0.47004 0.47081 0.47489 0.49009 0.58258 0.58433 0.58940 0.70392 0.76001 0.81734 0.84191 Angle between quadratic step and forces= 76.59 degrees. 1 2 0.00000891 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 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 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 3.46403 3.48816 3.28936 3.35638 2.29222 2.37282 2.37605 2.31727 2.63542 2.70493 2.75679 2.60724 2.67098 2.71164 2.57020 1.91072 2.43402 2.62148 2.46621 2.58228 1.90927 1.91256 2.95510 2.06514 2.93657 2.06219 2.55639 2.92595 2.87049 2.07295 2.06910 2.85172 2.07544 2.05677 2.07596 2.87803 2.77579 2.58376 2.03925 2.06127 2.06785 2.06803 1.62965 1.54623 1.90810 1.66448 2.21620 2.33778 2.13677 2.07714 2.06786 1.95493 1.93355 2.05395 1.99500 1.98853 1.93207 2.05041 1.91298 1.53712 1.97884 2.02474 2.09654 2.02969 1.88558 1.47768 1.95813 1.99410 2.33508 2.35251 1.59449 2.07009 2.00274 2.20727 2.04529 1.89217 1.82494 1.92598 1.90718 1.85729 2.17578 2.14382 1.96255 1.92960 1.93879 1.92896 1.89067 1.85720 1.91652 2.24311 1.99539 2.04459 2.17033 2.10880 2.00401 2.15029 2.08246 2.04852 2.05721 2.02982 2.19602 1.91751 2.11999 2.24568 1.99767 2.11237 2.17125 1.83826 1.93513 1.93705 1.91923 1.91771 1.91526 0.95074 2.67813 -1.24482 -0.79127 1.40200 -2.90518 0.00167 -3.13970 -0.00255 -3.08099 -3.10572 -3.12237 -1.04705 1.08631 1.97100 -0.10140 -2.15407 -0.83215 -2.90454 1.32597 -2.99272 0.10201 -0.22839 2.86633 0.22881 -2.83391 -2.43579 0.78468 1.99984 -2.54501 -0.27615 -1.08378 0.65456 2.92341 0.01199 -3.14046 3.09590 -0.05655 -0.02857 -3.10178 3.12299 -0.00128 0.00261 3.07861 -0.49002 2.72126 -2.89332 0.31796 0.17716 -1.87182 2.42088 2.13896 0.08999 -1.90050 -2.13409 2.10013 0.10964 0.88575 -2.20818 2.99879 -0.09514 -1.33027 1.85900 0.02964 -3.05939 3.08214 -0.00689 0.67833 -2.47619 -2.37715 0.75152 0.38233 -2.80705 -1.79407 1.29974 2.45268 -0.73670 -2.08880 0.01083 2.14273 1.09957 -3.08398 -0.95209 -1.76192 1.31253 1.39011 -1.81863 -2.92007 0.20237 0.28595 -2.87479 -0.00064 3.14071 -3.12335 0.01800 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 3.46403 3.48816 3.28936 3.35638 2.29222 2.37282 2.37605 2.31727 2.63542 2.70493 2.75678 2.60724 2.67098 2.71164 2.57020 1.91072 2.43402 2.62148 2.46621 2.58228 1.90927 1.91256 2.95510 2.06514 2.93657 2.06219 2.55639 2.92595 2.87050 2.07295 2.06910 2.85172 2.07544 2.05677 2.07596 2.87803 2.77579 2.58376 2.03925 2.06127 2.06785 2.06803 1.62965 1.54623 1.90810 1.66448 2.21620 2.33778 2.13677 2.07714 2.06786 1.95493 1.93355 2.05395 1.99500 1.98853 1.93207 2.05041 1.91298 1.53712 1.97884 2.02474 2.09654 2.02969 1.88558 1.47768 1.95813 1.99410 2.33508 2.35251 1.59449 2.07009 2.00274 2.20727 2.04529 1.89217 1.82494 1.92598 1.90718 1.85729 2.17578 2.14382 1.96255 1.92960 1.93879 1.92896 1.89067 1.85720 1.91652 2.24311 1.99539 2.04459 2.17033 2.10880 2.00401 2.15029 2.08246 2.04852 2.05721 2.02982 2.19602 1.91751 2.11999 2.24568 1.99767 2.11237 2.17125 1.83826 1.93513 1.93705 1.91923 1.91771 1.91526 0.95074 2.67813 -1.24481 -0.79126 1.40200 -2.90518 0.00167 -3.13970 -0.00255 -3.08099 -3.10572 -3.12236 -1.04705 1.08631 1.97100 -0.10139 -2.15407 -0.83215 -2.90455 1.32597 -2.99272 0.10201 -0.22839 2.86634 0.22881 -2.83391 -2.43579 0.78467 1.99984 -2.54501 -0.27616 -1.08379 0.65455 2.92340 0.01198 -3.14047 3.09590 -0.05655 -0.02857 -3.10178 3.12299 -0.00128 0.00261 3.07861 -0.49002 2.72125 -2.89332 0.31796 0.17716 -1.87182 2.42088 2.13896 0.08999 -1.90050 -2.13409 2.10012 0.10964 0.88575 -2.20818 2.99879 -0.09513 -1.33026 1.85900 0.02964 -3.05939 3.08214 -0.00689 0.67832 -2.47620 -2.37715 0.75151 0.38233 -2.80705 -1.79407 1.29974 2.45267 -0.73671 -2.08880 0.01083 2.14273 1.09957 -3.08398 -0.95209 -1.76192 1.31253 1.39011 -1.81863 -2.92007 0.20237 0.28596 -2.87479 -0.00064 3.14071 -3.12335 0.01800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.921363e-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 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 19 19 21 22 23 24 26 26 26 13 17 24 25 15 20 20 21 10 26 13 15 16 14 21 27 22 23 25 25 28 29 14 30 15 31 18 20 18 32 33 19 34 35 36 22 23 24 37 38 39 40 1.8331 1.8459 1.7407 1.7761 1.213 1.2556 1.2574 1.2262 1.3946 1.4314 1.4588 1.3797 1.4134 1.4349 1.3601 1.0111 1.288 1.3872 1.3051 1.3665 1.0103 1.0121 1.5638 1.0928 1.554 1.0913 1.3528 1.5483 1.519 1.097 1.0949 1.5091 1.0983 1.0884 1.0985 1.523 1.4689 1.3673 1.0791 1.0908 1.0943 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 24 10 13 13 15 14 14 21 7 23 25 25 28 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 32 16 16 17 18 18 18 34 34 35 4 4 5 6 6 9 10 10 21 11 11 22 2 2 23 2 2 11 7 7 7 38 38 39 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 25 26 15 16 16 21 27 27 22 25 28 29 29 8 14 30 14 30 30 13 15 31 15 31 31 8 14 14 18 20 20 18 32 33 32 33 33 17 19 19 34 35 36 35 36 36 5 16 16 9 22 22 21 23 23 22 24 24 23 37 37 11 12 12 38 39 40 39 40 40 93.3719 88.5922 109.3263 95.3677 126.9789 133.9448 122.428 119.0113 118.4799 112.0091 110.7841 117.6824 114.305 113.9347 110.6994 117.4797 109.6058 88.0703 113.3793 116.009 120.1228 116.2928 108.0356 84.6647 112.1926 114.2537 133.79 134.7887 91.3573 118.6076 114.7484 126.4672 117.1865 108.4135 104.5616 110.3504 109.2734 106.4151 124.6629 122.832 112.4459 110.5577 111.0847 110.5211 108.3276 106.4097 109.8085 128.521 114.3277 117.1464 124.3507 120.8252 114.8211 123.2026 119.3159 117.3714 117.8693 116.2998 125.8224 109.8654 121.4667 128.6679 114.4583 121.0301 124.4036 105.3244 110.8746 110.9849 109.9639 109.8766 109.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 25 25 24 24 26 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 21 21 21 27 27 27 14 14 27 27 7 7 25 25 23 23 28 28 29 29 1 1 1 8 8 8 30 30 30 9 9 13 13 31 31 8 8 20 20 8 8 18 18 1 1 32 32 33 33 16 16 16 17 17 17 6 6 9 9 10 10 21 21 11 11 22 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 13 13 13 17 17 17 24 24 25 25 10 26 26 26 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 21 21 21 21 22 22 23 23 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 8 14 30 18 32 33 23 37 11 12 22 38 39 40 1 14 30 1 14 30 3 14 3 14 18 20 18 20 13 15 31 13 15 31 6 22 6 22 21 23 22 24 2 12 2 11 2 11 9 15 31 9 15 31 9 15 31 3 8 3 8 3 8 17 19 17 19 4 5 4 5 16 19 16 19 16 19 34 35 36 34 35 36 10 23 10 23 11 24 11 24 2 37 2 54.4731 153.4453 -71.3227 -45.3362 80.3288 -166.4546 0.0959 -179.8915 -0.146 -176.5276 -177.9446 -178.8983 -59.9916 62.2412 112.9298 -5.8095 -123.4189 -47.6787 -166.418 75.9726 -171.4702 5.8446 -13.086 164.2288 13.1098 -162.3712 -139.5603 44.9587 114.5824 -145.8181 -15.8224 -62.0959 37.5036 167.4993 0.6868 -179.9353 177.382 -3.2401 -1.637 -177.7187 178.9343 -0.0731 0.1495 176.3914 -28.076 155.9166 -165.775 18.2176 10.1505 -107.2471 138.7064 122.5534 5.1558 -108.8906 -122.2741 120.3283 6.2819 50.7495 -126.5193 171.8179 -5.4509 -76.2186 106.5126 1.6981 -175.29 176.5935 -0.3946 38.8652 -141.8754 -136.2006 43.0589 21.9058 -160.8322 -102.7924 74.4695 140.528 -42.21 -119.6796 0.6206 122.7694 63.0005 -176.6992 -54.5505 -100.9506 75.2023 79.6475 -104.1996 -167.3076 11.595 16.384 -164.7134 -0.0369 179.9493 -178.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 40 40 40 1.00e+00 60 F 0.000000 8.708444 0.000000 4.473355 7.515141 0.000000 5.361204 10.705959 3.250214 0.000000 5.443111 11.385380 4.092266 2.263650 0.000000 4.751207 5.460749 4.875718 7.124884 8.322033 0.000000 3.909455 5.964432 6.170562 8.408642 8.800455 3.356510 0.000000 2.716398 8.846792 2.385611 2.780477 3.538844 4.907517 5.674730 0.000000 3.163358 5.831676 3.203344 5.708093 6.446912 2.288162 3.066960 3.256980 0.000000 4.898157 4.601374 6.180558 8.819225 9.256640 3.295773 1.394606 6.219540 3.169086 0.000000 6.597103 2.603303 5.102838 8.204765 9.076071 3.289256 4.664088 6.380383 3.497876 3.606094 0.000000 8.717987 2.743007 6.219111 9.268472 10.241060 5.305076 7.017905 8.007458 5.595459 5.890731 2.363413 0.000000 1.833084 8.424110 3.307635 4.114150 4.903472 3.959035 4.546260 1.458828 2.599361 5.277830 6.010136 7.917755 0.000000 2.907062 7.040144 2.557738 4.473395 5.503621 2.828508 4.178925 2.102363 1.434939 4.522996 4.541096 6.372589 1.563773 0.000000 3.414903 7.692054 1.212989 3.208444 4.147806 4.237218 5.418729 1.379690 2.539553 5.660790 5.199286 6.679086 2.099593 1.553968 0.000000 3.217411 10.053451 3.210332 2.361322 2.398926 6.296192 6.708681 1.413422 4.538235 7.336640 7.649373 9.209607 2.570319 3.498490 2.570581 0.000000 1.845854 10.421043 5.065272 4.820749 4.526461 6.370613 5.724201 2.893716 4.764854 6.732561 8.225682 10.209507 2.676826 4.121446 4.088504 2.544562 0.000000 2.876914 10.733845 4.408014 3.538976 3.036213 6.866397 6.717882 2.378822 5.105615 7.538178 8.426047 10.172336 2.950995 4.229180 3.647615 1.352783 1.519000 0.000000 4.195520 12.130933 5.622799 4.142090 3.020655 8.373552 8.061602 3.793862 6.588397 8.916992 9.863870 11.551484 4.445851 5.727422 5.021925 2.514148 2.516956 1.509065 0.000000 4.741371 10.714971 3.314340 1.255643 1.257352 7.276615 8.043521 2.495492 5.566709 8.523348 8.293968 9.530683 3.885532 4.473601 3.178360 1.548348 4.007257 2.591772 3.091340 0.000000 4.129223 5.044561 4.329899 6.866592 7.770180 1.226248 2.644971 4.482262 1.360093 2.475260 2.844160 5.091482 3.624403 2.449899 3.747344 5.813751 5.846180 6.341005 7.836089 6.839705 0.000000 4.930997 3.992646 5.314308 8.104063 8.756280 2.395232 2.224922 5.676266 2.430730 1.288027 2.446849 4.796097 4.864761 3.793801 4.904026 6.910056 6.738844 7.334132 8.779017 7.954153 1.522989 0.000000 6.235964 2.552796 5.728561 8.768111 9.471455 3.177867 3.608564 6.602124 3.418225 2.381037 1.387227 3.531828 5.997650 4.713260 5.603331 7.849059 7.991613 8.425480 9.862872 8.708315 2.556199 1.468884 0.000000 7.350230 1.740654 6.986475 10.081570 10.681424 4.390375 4.287857 7.905050 4.717485 2.908547 2.339781 3.795982 7.284319 6.054891 6.917619 9.111168 9.131999 9.629538 11.036402 9.978335 3.842891 2.525456 1.367269 0.000000 7.861018 1.776117 6.032635 9.179059 10.032234 4.490024 5.783729 7.546830 4.777714 4.589734 1.305064 1.366484 7.272804 5.781381 6.300946 8.779606 9.468769 9.606444 11.016351 9.307909 4.138798 3.574809 2.216402 2.456127 0.000000 4.527423 6.790799 7.373095 9.470643 9.634161 4.742266 1.431388 6.701519 4.398429 2.305447 5.878672 8.187803 5.563768 5.449009 6.605022 7.569048 6.192579 7.355622 8.563475 8.977027 4.074825 3.464340 4.686459 5.060042 6.892758 0.000000 3.070297 5.784902 3.257032 5.887256 6.274043 3.167716 3.014447 3.430669 1.011111 3.044586 3.671748 5.751260 2.972634 2.118655 2.756712 4.521906 4.659485 4.994014 6.406017 5.557265 2.045417 2.530951 3.465921 4.642666 4.873604 4.182036 0.000000 9.557692 2.878240 6.948630 10.012400 10.888654 6.285773 7.795770 8.843690 6.477649 6.600023 3.215676 1.010341 8.817528 7.285683 7.499823 9.993737 11.034614 10.962196 12.306031 10.252144 6.014715 5.590219 4.245074 4.255163 2.042267 8.893130 6.540380 0.000000 8.370534 3.629214 5.468632 8.430214 9.470715 5.170090 7.131028 7.379096 5.287741 6.132858 2.544799 1.012083 7.425439 5.877253 6.021598 8.548906 9.749643 9.588969 10.941668 8.756890 4.969837 4.950641 3.886193 4.433890 2.007499 8.381724 5.486430 1.695519 0.000000 2.428750 9.111303 4.110587 4.338402 5.380439 4.190796 5.041504 2.141890 3.382564 5.885541 6.673809 8.562849 1.092826 2.266811 2.915051 3.042101 2.927234 3.290452 4.669582 4.280558 4.152654 5.490663 6.659574 7.951622 7.945156 6.018159 3.921090 9.502941 8.065054 0.000000 3.754670 7.075991 3.079629 4.761769 6.153180 2.403765 4.606196 2.795241 2.054151 4.885214 4.525387 6.220708 2.219324 1.091263 2.235812 4.195316 4.895883 4.990198 6.466777 5.021498 2.522527 4.022132 4.828324 6.186663 5.731026 5.945408 2.961772 7.185466 5.705393 2.457773 0.000000 2.426865 11.057748 5.771779 5.187801 5.150206 6.614453 6.114727 3.441803 5.322110 7.232139 8.819934 10.837813 3.013752 4.564850 4.709124 3.151324 1.096960 2.160930 2.892881 4.535182 6.268826 7.255183 8.566931 9.725130 10.094722 6.547903 5.379983 11.707264 10.378136 2.852517 5.154341 0.000000 2.371141 10.832119 5.804891 5.648712 4.962653 7.110171 5.972033 3.821650 5.407682 7.007577 8.787280 10.811974 3.634627 4.976229 4.920310 3.332149 1.094923 2.145734 2.629237 4.688374 6.474477 7.178295 8.442846 9.490531 10.005880 6.212159 5.133856 11.594710 10.402087 3.965206 5.828988 1.755283 0.000000 4.393208 12.255611 6.097758 4.997796 3.526780 8.822104 8.118985 4.432803 6.906006 8.967501 10.124226 11.851063 5.007485 6.238321 5.556908 3.227138 2.800316 2.155798 1.098278 3.836406 8.163616 8.947471 10.031527 11.126495 11.252993 8.475951 6.573721 12.561941 11.292155 5.365444 7.085400 3.343656 2.474468 0.000000 5.008703 12.487119 5.576248 3.646519 2.265608 8.859527 8.822885 4.041189 7.051392 9.580125 10.177955 11.694874 4.969835 6.104053 5.163750 2.636871 3.464433 2.154906 1.088395 2.611171 8.339820 9.328540 10.312274 11.511894 11.276992 9.418922 6.883668 12.419171 11.015563 5.208916 6.794569 3.842260 3.672231 1.772732 0.000000 4.557943 12.854090 6.445159 4.741600 3.916872 8.777603 8.455983 4.403019 7.174583 9.426462 10.556235 12.317669 4.836542 6.255630 5.726936 3.243594 2.734113 2.155543 1.098549 3.864335 8.343884 9.340351 10.504125 11.689138 11.751305 8.893835 7.083491 13.112353 11.718491 4.828865 6.898283 2.686617 2.833907 1.759179 1.789351 0.000000 7.595891 2.481012 7.770117 10.804646 11.296544 4.947678 4.176184 8.482996 5.275713 2.824139 3.377471 4.837433 7.755027 6.665138 7.607276 9.648928 9.405299 10.038708 11.417836 10.619306 4.384846 2.922120 2.208545 1.079123 3.518172 4.660007 5.129850 5.223493 5.506575 8.403508 6.853911 9.977459 9.671967 11.439132 11.969876 12.033522 0.000000 4.125814 7.791550 7.561290 9.318480 9.450268 5.081893 2.015921 6.543929 4.691834 3.219416 6.672961 9.020542 5.328362 5.509430 6.669255 7.307712 5.640525 6.936320 8.072163 8.787960 4.521571 4.233400 5.569605 6.066565 7.766127 1.090780 4.542863 9.773897 9.135871 5.654256 6.012027 5.868645 5.614991 7.990642 8.994203 8.287919 5.718473 0.000000 5.548020 6.714660 8.235544 10.419038 10.677950 5.081218 2.088662 7.654154 5.149847 2.577355 6.127827 8.365779 6.468289 6.247750 7.489525 8.585246 7.221029 8.401672 9.624493 9.984071 4.574017 3.787613 4.837612 4.981579 7.034138 1.094261 5.025146 9.040812 8.671026 6.847861 6.617456 7.509547 7.259587 9.554298 10.483628 9.923238 4.411051 1.789486 0.000000 4.725339 6.798056 7.433494 9.617359 9.551435 5.412667 2.090082 6.896110 4.689866 2.596895 6.053319 8.291025 5.921247 5.808349 6.772424 7.653435 6.309316 7.407138 8.535901 9.019256 4.556827 3.781966 4.859394 5.119122 6.991352 1.094355 4.238938 8.915744 8.497256 6.518466 6.447107 6.806258 6.187101 8.323190 9.374461 8.950247 4.671640 1.788608 1.789915 0.000000 0.3137844 0.0888145 0.0738977 1 -1988.27328407 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 3.05D+02 6.65D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 6.18D+01 1.19D+00. 120 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 6.68D-01 1.23D-01. 120 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 4.27D-03 7.04D-03. 120 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.23D-06 4.33D-04. 109 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 1.12D-08 6.44D-06. 42 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 1.15D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.13D-14 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.23D-15 Solved reduced A of dimension 754 with 123 vectors. Isotropic polarizability for W= 0.000000 309.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13227.200S 2019-05-22T18:26:48.000 -19.05844 -19.05832 -14.39764 -14.38101 -14.37586 -14.36316 -14.33209 -10.31102 -10.29778 -10.29514 -10.25942 -10.25012 -10.24880 -10.24751 -10.23781 -10.23318 -10.22028 -10.21984 -10.21109 -10.19584 -10.17110 -7.98031 -7.94021 -5.94442 -5.94088 -5.93688 -5.90494 -5.90213 -5.89484 -1.09812 -1.05475 -1.04843 -0.99479 -0.98625 -0.97929 -0.93880 -0.91434 -0.90507 -0.88485 -0.82309 -0.80312 -0.79329 -0.75016 -0.74065 -0.69623 -0.68222 -0.67642 -0.64537 -0.62090 -0.60127 -0.59678 -0.59119 -0.56413 -0.54675 -0.53571 -0.52383 -0.50508 -0.50075 -0.49199 -0.47944 -0.47212 -0.46874 -0.45527 -0.44661 -0.44497 -0.44124 -0.43252 -0.42924 -0.42067 -0.41407 -0.41117 -0.40068 -0.39271 -0.38967 -0.38629 -0.38457 -0.38062 -0.37707 -0.37182 -0.36815 -0.36002 -0.35638 -0.33278 -0.32572 -0.30900 -0.29628 -0.29314 -0.28725 -0.28522 -0.26858 -0.25838 -0.25508 -0.23774 -0.21916 -0.21661 -0.21071 -0.21014 -0.19863 -0.05237 -0.01447 -0.00122 0.00667 0.01515 0.02754 0.03632 0.06410 0.07567 0.08446 0.09474 0.10345 0.11000 0.11201 0.11469 0.12289 0.12769 0.13332 0.14263 0.15243 0.15559 0.15639 0.16540 0.17547 0.17784 0.18239 0.18701 0.19575 0.20107 0.22294 0.22685 0.23681 0.24583 0.24781 0.25354 0.26695 0.27652 0.29575 0.30599 0.32272 0.32883 0.33830 0.34401 0.35371 0.35681 0.36037 0.36575 0.37914 0.38815 0.39568 0.40122 0.40406 0.40934 0.42680 0.44369 0.45129 0.48412 0.50257 0.51308 0.51474 0.52118 0.52837 0.53137 0.53494 0.53957 0.54554 0.54751 0.55399 0.56104 0.56325 0.56834 0.57472 0.57943 0.59839 0.60525 0.61958 0.62275 0.63244 0.64167 0.64673 0.65332 0.66275 0.67079 0.67863 0.68698 0.69310 0.70052 0.70483 0.71285 0.72023 0.72787 0.73082 0.74428 0.74986 0.75921 0.76392 0.77378 0.77719 0.77883 0.78863 0.79631 0.79884 0.80654 0.81981 0.82841 0.83125 0.83875 0.84379 0.84661 0.85177 0.85383 0.85677 0.86604 0.87132 0.87240 0.87562 0.87831 0.88318 0.89181 0.90032 0.90520 0.91309 0.91964 0.92591 0.93189 0.93790 0.94084 0.94531 0.96566 0.97060 0.97883 0.98319 0.99507 0.99511 1.00406 1.01481 1.01700 1.01923 1.02881 1.03796 1.04050 1.05611 1.05961 1.06942 1.07555 1.08748 1.09340 1.10665 1.13320 1.14386 1.15895 1.16955 1.18197 1.18992 1.21198 1.21294 1.23394 1.23961 1.26652 1.27556 1.27972 1.31335 1.32502 1.34133 1.35319 1.36080 1.36921 1.37468 1.38585 1.39179 1.39725 1.40218 1.42299 1.43313 1.45386 1.48162 1.49198 1.50663 1.51886 1.52137 1.53918 1.55412 1.59028 1.59800 1.60440 1.61202 1.63199 1.63831 1.64253 1.67001 1.67139 1.68790 1.69227 1.69923 1.71322 1.72895 1.73468 1.74640 1.76342 1.76851 1.78536 1.79393 1.80832 1.81119 1.81589 1.83294 1.83732 1.84266 1.85039 1.86598 1.86985 1.88340 1.89263 1.90941 1.91133 1.91658 1.92156 1.92770 1.93501 1.95190 1.96086 1.96374 1.97225 1.98221 1.98878 1.99147 2.00219 2.01011 2.02561 2.03787 2.03947 2.04648 2.05696 2.06658 2.07065 2.07307 2.08396 2.09355 2.09659 2.11824 2.12397 2.12935 2.13538 2.14373 2.14947 2.15644 2.16467 2.18245 2.18978 2.19617 2.22526 2.23329 2.25347 2.26571 2.27052 2.28145 2.30563 2.31229 2.33955 2.34718 2.35639 2.36624 2.38703 2.40368 2.41063 2.41390 2.42673 2.42994 2.44484 2.45945 2.46874 2.47776 2.49119 2.49583 2.50990 2.52703 2.53265 2.54267 2.55154 2.56409 2.57509 2.58518 2.58750 2.59819 2.60790 2.62178 2.63409 2.64574 2.66186 2.66668 2.68195 2.69290 2.70249 2.71889 2.73008 2.73734 2.75556 2.75967 2.76568 2.77968 2.78801 2.82108 2.84053 2.84398 2.86637 2.87040 2.88321 2.89615 2.90964 2.91960 2.92751 2.94659 2.96322 2.98118 3.00327 3.00844 3.02312 3.04212 3.07926 3.10686 3.12487 3.14593 3.17826 3.20332 3.22762 3.24860 3.29528 3.30900 3.31515 3.33095 3.40610 3.42302 3.42530 3.43992 3.44714 3.45953 3.49006 3.50313 3.52572 3.83810 3.89837 3.94325 3.94741 3.99984 4.03351 4.07674 4.09294 4.12751 4.15817 4.17206 4.21211 4.23863 4.28453 4.29183 4.35453 4.39554 4.40485 4.45389 4.48391 4.50735 4.52737 4.61714 4.64643 4.69942 4.94900 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 S S O O O O O N N N N N 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 0.056215 0.235489 -0.520109 -0.643757 -0.643243 -0.539624 -0.397844 -0.474132 -0.489638 -0.225863 -0.526593 -0.626744 -0.060336 -0.060363 0.571745 0.191764 -0.394848 0.045514 -0.366975 0.471771 0.580241 0.166021 0.314795 -0.339316 0.283393 -0.063475 0.303330 0.307991 0.303993 0.162806 0.170371 0.160547 0.154060 0.112147 0.131212 0.108117 0.158455 0.134990 0.123913 0.123977 -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 S S O O O O O N N N N N C C C C C C C C C C C C C C 0.056215 0.235489 -0.520109 -0.643757 -0.643243 -0.539624 -0.397844 -0.474132 -0.186308 -0.225863 -0.526593 -0.014760 0.102470 0.110008 0.571745 0.191764 -0.080241 0.045514 -0.015498 0.471771 0.580241 0.166021 0.314795 -0.180861 0.283393 0.319405 -1.00000 212.608 -6.224 343.738 -40.093 46.978 372.664 270.861 -14.886 380.477 -34.014 47.420 440.953 -6.8984 -0.0027 -0.0022 -0.0020 3.9095 9.0552 12.0620 19.4486 23.7002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7936 19.2911 23.6197 31.9544 42.4085 54.3246 68.9091 75.3691 86.2735 98.9869 107.3093 117.3936 124.4588 140.9687 159.9972 176.0255 185.4312 201.7198 241.8661 251.1171 256.0537 274.4285 283.9354 298.3581 304.3087 310.1784 321.4213 346.3485 361.7319 380.6042 403.9333 415.9539 442.3756 477.7166 490.2933 496.7461 518.2093 567.0595 581.9981 594.6343 600.6694 616.9496 642.3846 665.4169 684.7972 701.3552 719.9913 737.8850 745.5524 763.7100 786.6625 792.1670 817.5479 822.1085 860.9194 880.3069 891.1399 927.2823 960.3026 963.7353 991.5527 1046.4872 1056.0540 1061.9551 1075.9551 1076.7295 1135.0532 1143.8340 1171.5348 1175.4693 1184.7176 1205.7578 1206.9286 1219.6075 1233.3998 1262.0940 1287.2825 1301.8638 1307.8186 1318.9284 1356.0457 1371.8894 1376.0564 1390.7296 1414.7309 1461.2551 1469.0374 1479.3595 1482.0707 1501.6156 1508.1607 1548.9035 1555.2430 1580.9542 1645.9787 1666.2716 1686.9677 1713.6436 1750.3163 1833.6203 3015.9608 3041.0873 3043.7714 3059.1040 3093.7386 3095.3067 3118.9655 3135.1899 3162.7335 3173.5398 3289.1881 3576.3832 3626.6060 3691.3299 7.2303 7.6166 6.0779 6.4947 7.5999 5.7759 6.2755 5.4357 5.4817 2.5163 6.6956 7.4909 3.8318 5.3683 2.7345 1.6289 1.5838 7.9391 5.1186 5.4711 5.2514 6.1632 7.9523 4.0801 6.1939 1.4008 3.3587 4.2978 4.7251 5.8456 5.9183 5.4563 4.9270 1.5629 1.4515 4.3515 5.2075 5.8669 5.1136 4.1235 5.0683 6.1776 9.6143 5.7892 5.2640 2.0867 4.0071 3.4633 5.3111 6.1265 6.5599 9.6363 8.2925 7.6173 5.3558 1.7282 5.5138 3.8688 3.2150 4.3821 3.6063 2.6674 2.2450 1.8123 6.9985 3.2011 1.8255 2.4658 2.6414 1.2680 1.8871 1.6347 1.3394 1.8087 2.1980 1.5296 1.7102 1.4771 2.2865 3.1386 2.1249 5.3461 8.5089 3.2065 1.4896 1.0923 1.1428 1.0672 1.0491 1.0525 1.0513 2.6103 4.4323 3.2266 1.4756 11.2067 7.4858 12.1273 10.2131 12.8128 1.0420 1.0636 1.0308 1.0997 1.0998 1.0876 1.1079 1.0847 1.1040 1.0963 1.0952 1.0477 1.0786 1.1008 0.0004 0.0017 0.0020 0.0039 0.0081 0.0100 0.0176 0.0182 0.0240 0.0145 0.0454 0.0608 0.0350 0.0629 0.0412 0.0297 0.0321 0.1903 0.1764 0.2033 0.2029 0.2735 0.3777 0.2140 0.3379 0.0794 0.2044 0.3038 0.3643 0.4989 0.5689 0.5562 0.5681 0.2102 0.2056 0.6326 0.8239 1.1115 1.0205 0.8590 1.0774 1.3854 2.3375 1.5103 1.4544 0.6048 1.2239 1.1110 1.7394 2.1053 2.3918 3.5628 3.2656 3.0333 2.3388 0.7890 2.5798 1.9600 1.7468 2.3980 2.0890 1.7211 1.4752 1.2042 4.7736 2.1866 1.3857 1.9008 2.1360 1.0323 1.5605 1.4003 1.1496 1.5851 1.9701 1.4355 1.6697 1.4750 2.3041 3.2169 2.3022 5.9282 9.4928 3.6540 1.7565 1.3741 1.4531 1.3761 1.3577 1.3982 1.4089 3.6897 6.3165 4.7515 2.3554 18.3324 12.5517 20.9825 18.4348 25.3812 5.5843 5.7953 5.6264 6.0635 6.2020 6.1396 6.3502 6.2818 6.5064 6.5055 6.9810 7.8953 8.3586 8.8377 3.7749 5.0055 3.8081 3.3087 6.2261 6.7606 3.1740 0.6007 3.8925 0.7630 7.6148 6.9875 4.8448 4.2527 2.4194 2.1687 0.3994 4.7826 16.8830 24.1904 7.4680 11.2188 4.8497 8.9813 0.1980 52.9668 15.6414 20.1236 11.9539 24.6805 1.7182 9.5342 4.5718 61.3066 467.3244 55.3147 26.7297 13.4394 5.9905 54.3260 53.0240 19.3119 31.1704 10.4698 48.7161 16.5326 60.6561 67.0785 25.7301 20.2451 38.0382 45.9513 42.8932 10.3861 17.9833 0.8746 58.2765 61.9310 87.9206 8.3993 12.8901 23.6774 30.0320 14.1230 421.0919 46.9993 16.7393 55.3515 62.5265 1.0605 24.8828 48.8848 44.8362 31.2871 117.5618 15.8336 15.0105 50.5010 85.8297 152.7041 173.6660 118.5500 375.4772 219.5584 83.0543 9.4664 12.0126 19.0470 9.1322 12.4884 38.8231 370.4225 183.9135 238.3508 352.0294 25.1774 73.5844 583.9400 509.5278 1130.2654 84.3990 64.0880 107.3190 44.4288 13.5129 35.9933 49.3838 11.8050 20.8227 2.5662 7.8864 104.3164 70.1800 69.7701 0.06 0.00 0.03 0.16 0.12 -0.01 -0.14 -0.06 -0.06 -0.04 -0.04 -0.03 0.06 -0.13 -0.12 -0.09 -0.01 0.05 -0.16 -0.07 0.02 -0.03 -0.02 0.00 -0.09 -0.01 0.04 -0.11 -0.04 0.01 -0.00 0.08 0.02 0.08 0.16 0.02 -0.02 0.01 0.05 -0.09 -0.00 0.05 -0.10 -0.03 -0.02 0.03 -0.04 -0.03 0.13 0.00 0.01 0.11 -0.03 -0.03 0.18 -0.05 -0.05 0.01 -0.07 -0.06 -0.08 -0.01 0.04 -0.06 -0.01 0.02 0.01 0.04 0.02 0.10 0.06 -0.00 0.07 0.12 0.01 -0.22 -0.11 0.01 -0.07 -0.01 0.01 0.12 0.21 0.02 0.02 0.17 0.03 -0.01 0.03 0.10 -0.13 0.00 0.09 0.15 0.03 0.05 0.17 -0.01 -0.01 0.22 -0.08 -0.09 0.16 -0.07 -0.08 0.23 -0.02 -0.01 0.13 0.04 -0.01 -0.25 -0.13 0.01 -0.22 -0.13 -0.04 -0.23 -0.11 0.05 0.12 -0.11 -0.01 0.04 -0.05 0.12 -0.11 0.13 -0.13 -0.16 0.15 0.09 -0.06 0.05 0.01 0.01 0.01 -0.11 -0.06 0.11 -0.09 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