Gaussian 16 GINC-IRENE3546 ZOUBRITL Me_Ph-H- DZ ES64L-G16RevC.01 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 265.03169999999983 -1 1 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:43nC3C3C3C3C3C3HHHHNB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s12;s26;s22;s23;s14;s15;s18;/rC:-.4304,.6703,.6079;.9201,.9893,.7399;1.4589,2.2372,.4021;.5263,3.2078,-.0381;-.8298,2.898,-.1705;-1.3135,1.6292,.1359;-.7833,-.3251,.8615;1.601,.2184,1.0904;-1.5247,3.6538,-.5223;-2.3691,1.405,.0153;.9898,4.5142,-.3919;3.0742,2.5146,.5011;3.7994,1.3432,1.412;4.4677,.2094,.9025;3.7543,1.4526,2.8239;5.087,-.714,1.7522;4.3762,.5159,3.6498;5.0626,-.578,3.1333;5.5979,-1.5709,1.3159;4.3209,.6424,4.7301;3.8602,2.8832,-.9008;3.4118,2.6442,-2.2196;5.115,3.5329,-.7863;4.1623,3.0513,-3.327;5.8459,3.9234,-1.91;5.3853,3.6961,-3.2008;3.7773,2.8461,-4.3252;6.8062,4.4176,-1.7711;.2576,5.2117,-1.4241;-.7127,5.6245,-1.0859;.863,6.0517,-1.7787;.0697,4.5475,-2.2704;1.242,5.3781,.7468;1.835,6.2427,.4297;.3004,5.749,1.1956;1.8073,4.8386,1.5045;3.1988,3.5355,1.1508;5.96,3.976,-4.0587;2.4979,2.1345,-2.4433;5.5469,3.746,.1693;4.5127,.0036,-.1465;3.2336,2.2567,3.3005;5.5217,-1.3001,3.7757; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Ph-H-.log NProcShared=64 Mem=60GB Chk=Me_Ph-H-_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Ph-H- DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 13 21 37 14 15 16 41 17 42 18 19 18 20 43 22 23 24 39 25 40 26 27 26 28 38 30 31 32 34 35 36 1.3938 1.3864 1.0862 1.4006 1.0867 1.4162 1.6419 1.3974 1.4306 1.3921 1.0852 1.0859 1.445 1.4514 1.6516 1.6489 1.2165 1.4113 1.4168 1.3993 1.07 1.3951 1.07 1.3879 1.0889 1.3909 1.089 1.07 1.4134 1.4177 1.3983 1.07 1.3962 1.07 1.3883 1.0894 1.3892 1.0889 1.07 1.1073 1.0945 1.0922 1.0953 1.107 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 29 3 3 3 13 13 21 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 33 13 21 37 21 37 37 14 15 15 16 41 41 17 42 42 18 19 19 18 20 20 17 43 43 22 23 23 24 39 39 25 40 40 26 27 27 26 28 28 25 38 38 30 31 32 31 32 32 34 35 36 35 36 36 119.4155 120.1598 120.4204 123.6277 118.3793 117.9556 115.6097 120.9603 123.424 121.1061 119.3006 119.5649 121.225 119.8478 118.9266 118.9482 120.9496 120.0986 116.9555 113.9422 111.1693 110.2045 117.096 105.9413 114.7201 104.8141 102.5708 125.3503 118.745 115.9027 121.3655 121.8932 116.7336 121.5982 121.1598 117.2406 122.1258 118.922 118.9505 121.8798 119.1217 118.9983 117.0813 121.5879 121.2972 127.1776 117.1083 115.7042 121.2958 123.1348 115.5629 121.7658 121.3751 116.8591 122.4117 118.7593 118.8263 121.9043 119.0708 119.0246 116.9101 121.4539 121.6075 113.9407 108.7603 110.3114 107.3101 108.2241 108.1056 109.6855 111.6991 109.9589 108.2597 108.154 108.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 33 33 33 4 4 4 29 29 29 3 3 21 21 37 37 3 3 13 13 37 37 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 39 39 21 21 40 40 22 22 27 27 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 29 29 29 29 29 29 33 33 33 33 33 33 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 37 13 21 37 6 9 6 9 29 33 29 33 1 10 1 10 30 31 32 30 31 32 34 35 36 34 35 36 14 15 14 15 14 15 22 23 22 23 22 23 16 41 16 41 17 42 17 42 18 19 18 19 18 20 18 20 17 43 17 43 16 43 16 43 24 39 24 39 25 40 25 40 26 27 26 27 26 28 26 28 25 38 25 38 24 38 24 38 -0.9361 -178.6616 178.3122 0.5866 -1.2167 179.4756 179.5371 0.2293 2.7519 -176.3863 -179.5135 1.3482 -2.5142 179.4349 176.6004 -1.4505 -15.9731 117.5649 -128.832 164.958 -61.504 52.099 0.5408 -179.1864 178.5867 -1.1405 148.7778 -79.2257 -29.3036 102.693 1.4013 -179.2849 -178.869 0.4448 75.5812 -164.7741 -46.37 -57.6671 61.9776 -179.6183 164.9706 -74.9951 46.1556 -60.2954 59.7388 -179.1105 98.1551 -81.3115 -36.5725 143.9609 -148.2633 32.2701 -18.6244 160.1771 112.8766 -68.3219 -134.1035 44.6981 178.1699 -2.8721 -2.35 176.6081 -178.3285 2.1179 2.1551 -177.3985 0.9356 -179.5472 -178.0738 1.4433 -0.5217 179.651 179.0486 -0.7787 0.793 178.7133 -178.724 -0.8037 -0.9946 -178.9213 178.8329 0.9062 177.761 -3.2109 -1.055 177.9731 -178.1485 1.9155 0.7918 -179.1442 0.6233 -179.985 -178.4745 0.9172 -0.0701 -179.8618 179.8687 0.0769 0.1408 178.2285 -179.2506 -1.1628 -0.4124 -178.497 179.3794 1.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 172 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00194 0.00365 0.00595 0.00705 0.00825 0.01141 0.01252 0.01472 0.01605 0.01710 0.01853 0.01884 0.01986 0.02005 0.02021 0.02100 0.02143 0.02146 0.02165 0.02181 0.02204 0.02229 0.02249 0.02292 0.02314 0.02344 0.02389 0.02448 0.02725 0.02777 0.02916 0.03425 0.04204 0.05325 0.06034 0.06786 0.07063 0.07232 0.07655 0.07778 0.11641 0.12072 0.12435 0.14153 0.14493 0.14920 0.15512 0.15673 0.15762 0.15871 0.15942 0.15960 0.16003 0.16021 0.16027 0.16042 0.16128 0.16187 0.16263 0.16736 0.16799 0.17037 0.17743 0.18100 0.19327 0.20236 0.20799 0.21582 0.21764 0.21898 0.22044 0.22251 0.22641 0.22840 0.23340 0.23704 0.23765 0.25740 0.26169 0.29175 0.32069 0.32800 0.32888 0.33189 0.34117 0.34284 0.34400 0.34716 0.34821 0.34949 0.34991 0.35094 0.35236 0.35316 0.35482 0.35569 0.36135 0.36537 0.37001 0.37223 0.37278 0.37372 0.38506 0.38800 0.39375 0.41077 0.41588 0.42259 0.42727 0.44007 0.44849 0.45614 0.45735 0.46173 0.47059 0.47476 0.49758 0.52085 0.55167 0.57222 0.60207 0.65213 -2.70257509e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.63903 2.62235 2.05531 2.64887 2.05470 2.68210 3.10661 2.64450 2.70055 2.63364 2.05377 2.05481 2.72559 2.73626 3.09687 3.08355 2.33262 2.65468 2.65537 2.63496 2.05688 2.63474 2.05785 2.63311 2.05634 2.63360 2.05639 2.05447 2.65573 2.65168 2.63355 2.05821 2.63449 2.05775 2.63448 2.05660 2.63349 2.05669 2.05467 2.09505 2.07148 2.06621 2.07285 2.09368 2.06001 2.08519 2.09622 2.10167 2.15727 2.06453 2.06098 2.01729 2.12360 2.14004 2.11527 2.07928 2.08843 2.11424 2.08950 2.07944 2.07685 2.11052 2.09580 2.04385 2.00158 1.95999 1.93755 1.92582 1.92434 1.92905 1.85273 1.89258 2.15204 2.11256 2.01819 2.13934 2.07087 2.07295 2.14106 2.06554 2.07659 2.09757 2.09281 2.09281 2.09568 2.09490 2.09260 2.07454 2.10419 2.10445 2.14082 2.12127 2.02045 2.13846 2.06779 2.07672 2.13960 2.06385 2.07969 2.09692 2.09403 2.09221 2.09654 2.09456 2.09209 2.07436 2.10426 2.10457 1.99724 1.89986 1.91715 1.86936 1.89041 1.88648 1.91401 1.96251 1.91208 1.88551 1.88635 1.90172 -0.00244 -3.11272 3.12332 0.01303 -0.01315 3.13379 -3.13885 0.00808 0.01943 -3.05188 3.12977 0.05847 -0.02151 -3.14115 3.04907 -0.07058 -0.02324 2.12159 -2.07141 -3.08955 -0.94473 1.14546 0.00721 -3.13791 3.12674 -0.01838 2.57728 -1.35364 -0.54270 1.80956 0.01080 -3.13609 -3.12729 0.00901 1.32712 -2.86566 -0.80329 -1.04304 1.04736 3.10974 2.87058 -1.31444 0.80293 -1.02287 1.07529 -3.09052 1.53441 -1.57571 -0.60855 2.56452 -2.65738 0.51569 -0.62813 2.55399 1.52166 -1.57941 -2.73740 0.44472 -3.10819 0.04242 0.00349 -3.12908 3.10812 -0.03377 -0.00430 3.13700 -0.00026 -3.13931 3.13231 -0.00674 0.00186 3.14132 -3.13944 0.00002 -0.00239 -3.13889 3.13667 0.00016 0.00161 3.13812 -3.13785 -0.00134 -3.10925 0.05429 -0.00601 -3.12565 3.11363 -0.03815 0.00992 3.14133 -0.00106 -3.13667 3.11847 -0.01714 -0.00677 3.13315 -3.13808 0.00184 0.00460 -3.13536 3.14022 0.00026 -0.00083 3.13913 -3.14075 -0.00079 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00010 -0.00007 -0.00003 -0.00016 -0.00012 -0.00008 -0.00002 -0.00015 -0.00010 0.00002 -0.00001 -0.00002 -0.00005 0.00005 0.00008 -0.00000 0.00002 0.00013 0.00039 -0.00006 0.00021 -0.00020 -0.00014 -0.00002 0.00004 0.00013 0.00016 -0.00013 -0.00010 0.00002 0.00000 -0.00004 -0.00006 -0.00013 -0.00004 -0.00016 -0.00007 0.00006 -0.00004 0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00006 0.00001 0.00001 -0.00000 -0.00002 -0.00006 0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00000 0.00008 -0.00008 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00004 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00008 -0.00003 0.00007 0.00000 0.00014 0.00007 -0.00009 -0.00017 -0.00013 -0.00022 0.00013 0.00012 0.00022 0.00020 -0.00014 -0.00022 -0.00018 -0.00023 -0.00031 -0.00027 -0.00008 -0.00016 -0.00006 -0.00015 -0.00033 -0.00024 -0.00034 -0.00025 -0.00003 0.00004 0.00006 0.00013 0.00009 0.00014 0.00012 -0.00001 0.00003 0.00002 -0.00017 -0.00012 -0.00014 -0.00010 -0.00005 -0.00007 -0.00054 -0.00028 -0.00050 -0.00023 -0.00054 -0.00028 -0.00005 0.00003 -0.00008 0.00000 -0.00005 0.00003 0.00036 0.00040 0.00011 0.00015 -0.00029 -0.00022 -0.00005 0.00002 -0.00004 -0.00005 -0.00008 -0.00008 -0.00009 0.00001 -0.00016 -0.00006 -0.00010 -0.00001 -0.00009 -0.00000 0.00016 0.00007 0.00006 -0.00003 0.00004 0.00016 -0.00004 0.00008 -0.00006 -0.00007 0.00002 0.00001 0.00010 0.00009 -0.00003 -0.00004 -0.00004 -0.00000 -0.00003 0.00001 -0.00012 -0.00001 -0.00011 -0.00001 0.00009 -0.00002 0.00005 -0.00006 2.63902 2.62234 2.05532 2.64887 2.05470 2.68204 3.10662 2.64452 2.70055 2.63363 2.05378 2.05481 2.72558 2.73626 3.09683 3.08353 2.33263 2.65470 2.65532 2.63492 2.05687 2.63476 2.05786 2.63312 2.05634 2.63358 2.05639 2.05448 2.65571 2.65164 2.63355 2.05821 2.63446 2.05776 2.63449 2.05659 2.63351 2.05669 2.05468 2.09506 2.07148 2.06621 2.07285 2.09368 2.05999 2.08519 2.09621 2.10167 2.15726 2.06452 2.06099 2.01731 2.12362 2.14001 2.11527 2.07928 2.08843 2.11424 2.08950 2.07943 2.07685 2.11052 2.09580 2.04385 2.00163 1.96000 1.93756 1.92582 1.92432 1.92899 1.85276 1.89263 2.15203 2.11258 2.01817 2.13933 2.07095 2.07287 2.14108 2.06554 2.07657 2.09758 2.09279 2.09281 2.09568 2.09491 2.09259 2.07452 2.10419 2.10446 2.14081 2.12125 2.02046 2.13848 2.06774 2.07677 2.13959 2.06383 2.07971 2.09689 2.09403 2.09224 2.09655 2.09457 2.09207 2.07436 2.10425 2.10457 1.99724 1.89990 1.91708 1.86937 1.89042 1.88648 1.91400 1.96251 1.91206 1.88555 1.88634 1.90171 -0.00245 -3.11269 3.12324 0.01300 -0.01308 3.13379 -3.13872 0.00815 0.01934 -3.05205 3.12964 0.05825 -0.02138 -3.14103 3.04928 -0.07037 -0.02338 2.12137 -2.07158 -3.08979 -0.94504 1.14520 0.00714 -3.13807 3.12668 -0.01852 2.57696 -1.35388 -0.54304 1.80931 0.01077 -3.13605 -3.12723 0.00913 1.32721 -2.86553 -0.80316 -1.04305 1.04740 3.10976 2.87042 -1.31456 0.80280 -1.02297 1.07524 -3.09059 1.53387 -1.57598 -0.60905 2.56428 -2.65792 0.51542 -0.62818 2.55403 1.52157 -1.57941 -2.73745 0.44475 -3.10782 0.04282 0.00360 -3.12894 3.10782 -0.03399 -0.00434 3.13703 -0.00030 -3.13935 3.13223 -0.00682 0.00177 3.14133 -3.13960 -0.00004 -0.00248 -3.13890 3.13657 0.00016 0.00177 3.13819 -3.13779 -0.00137 -3.10922 0.05445 -0.00606 -3.12557 3.11357 -0.03822 0.00994 3.14133 -0.00096 -3.13658 3.11844 -0.01718 -0.00681 3.13315 -3.13811 0.00184 0.00449 -3.13537 3.14011 0.00025 -0.00074 3.13911 -3.14070 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001747 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.055653e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 13 21 37 14 15 16 41 17 42 18 19 18 20 43 22 23 24 39 25 40 26 27 26 28 38 30 31 32 34 35 36 1.3965 1.3877 1.0876 1.4017 1.0873 1.4193 1.6439 1.3994 1.4291 1.3937 1.0868 1.0874 1.4423 1.448 1.6388 1.6317 1.2344 1.4048 1.4052 1.3944 1.0885 1.3942 1.089 1.3934 1.0882 1.3936 1.0882 1.0872 1.4054 1.4032 1.3936 1.0892 1.3941 1.0889 1.3941 1.0883 1.3936 1.0884 1.0873 1.1087 1.0962 1.0934 1.0969 1.1079 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 29 3 3 3 13 13 21 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 33 13 21 37 21 37 37 14 15 15 16 41 41 17 42 42 18 19 19 18 20 20 17 43 43 22 23 23 24 39 39 25 40 40 26 27 27 26 28 28 25 38 38 30 31 32 31 32 32 34 35 36 35 36 36 119.4724 120.1045 120.4168 123.6024 118.2886 118.0856 115.5824 121.6734 122.6151 121.196 119.1339 119.6581 121.1371 119.7195 119.1431 118.9949 120.9237 120.0807 117.1038 114.6819 112.2992 111.0136 110.3416 110.2568 110.5267 106.1535 108.4368 123.3029 121.041 115.6335 122.5749 118.6521 118.771 122.6736 118.3467 118.9798 120.1817 119.9092 119.9089 120.0736 120.0289 119.8973 118.8622 120.5612 120.576 122.6597 121.5398 115.763 122.5249 118.4759 118.9875 122.5902 118.2498 119.1575 120.1448 119.9793 119.875 120.1229 120.0094 119.8677 118.8518 120.565 120.5831 114.4334 108.8539 109.8445 107.1062 108.3125 108.0873 109.6648 112.4435 109.5539 108.0315 108.08 108.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 33 33 33 4 4 4 29 29 29 3 3 21 21 37 37 3 3 13 13 37 37 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 39 39 21 21 40 40 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 29 29 29 29 29 29 33 33 33 33 33 33 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 37 13 21 37 6 9 6 9 29 33 29 33 1 10 1 10 30 31 32 30 31 32 34 35 36 34 35 36 14 15 14 15 14 15 22 23 22 23 22 23 16 41 16 41 17 42 17 42 18 19 18 19 18 20 18 20 17 43 17 43 16 43 16 43 24 39 24 39 25 40 25 40 26 27 26 27 26 28 26 28 25 38 25 38 24 38 24 -0.1396 -178.346 178.953 0.7467 -0.7533 179.5529 -179.8431 0.4631 1.113 -174.8598 179.3227 3.3499 -1.2322 -179.9747 174.6987 -4.0437 -1.3313 121.5582 -118.6828 -177.0184 -54.1289 65.6301 0.4133 -179.7888 179.1493 -1.0528 147.6675 -77.5577 -31.0946 103.6802 0.6186 -179.6849 -179.1804 0.516 76.0386 -164.1904 -46.0249 -59.7616 60.0094 178.1749 164.4723 -75.3117 46.0047 -58.6063 61.6096 -177.0739 87.9151 -90.2813 -34.8676 146.936 -152.2566 29.547 -35.9891 146.333 87.1845 -90.4935 -156.8414 25.4807 -178.0859 2.4307 0.2001 -179.2833 178.0819 -1.9348 -0.2462 179.7371 -0.0146 -179.869 179.4682 -0.3862 0.1066 179.9842 -179.8766 0.001 -0.1367 -179.8453 179.7177 0.009 0.0923 179.8009 -179.7855 -0.0769 -178.1471 3.1107 -0.3445 -179.0867 178.3979 -2.1859 0.5685 179.9847 -0.0606 -179.718 178.6754 -0.982 -0.3877 179.5163 -179.7988 0.1052 0.2638 -179.6428 179.9215 0.0149 -0.0477 179.8589 -179.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 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 0 265.03169999999983 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364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ 1.99654 0.67345 0.74506 0.70825 0.60889 0.48806 0.21251 0.25804 0.40006 0.00431 0.00672 0.00387 0.00997 0.01033 1.99657 0.67557 0.73330 0.72505 0.59228 0.53123 0.21456 0.27536 0.42380 0.00275 0.00596 0.00559 0.00964 0.01192 1.99708 0.67715 0.77430 0.69105 0.55236 0.57770 0.19346 0.14099 0.31987 0.00357 0.00602 0.00519 0.00663 0.01111 1.99661 0.67842 0.74032 0.66883 0.61625 0.44136 0.15349 0.16321 0.35264 0.00514 0.00861 0.00786 0.01914 0.01663 1.99652 0.67242 0.72937 0.72176 0.61791 0.48823 0.21760 0.23444 0.42591 0.00270 0.00608 0.00546 0.00910 0.01051 1.99651 0.67318 0.72036 0.72945 0.61404 0.49879 0.26905 0.22911 0.39674 0.00505 0.00388 0.00649 0.01111 0.00896 0.53550 0.36513 0.00258 0.00641 0.00306 0.53183 0.36761 0.00460 0.00435 0.00363 0.53388 0.37159 0.00387 0.00464 0.00391 0.53546 0.36330 0.00690 0.00233 0.00288 1.99711 0.75336 0.99978 0.75971 0.75914 0.81845 0.62911 0.33626 0.33612 0.00762 0.00701 0.01224 0.00555 0.00767 1.99677 0.51462 0.52693 0.53823 0.54146 0.18412 0.18244 0.17120 0.17877 0.01000 0.00974 0.01294 0.01253 0.00858 1.99716 0.67979 0.56042 0.71348 0.74139 0.56423 0.31950 0.22284 0.12643 0.00999 0.00608 0.00872 0.00500 0.00414 1.99658 0.67559 0.60161 0.71131 0.73883 0.51874 0.39306 0.24312 0.26455 0.01196 0.00372 0.00820 0.00582 0.00580 1.99658 0.67616 0.59684 0.69691 0.75555 0.52066 0.39614 0.27505 0.23389 0.00800 0.00688 0.01294 0.00382 0.00405 1.99653 0.67552 0.60383 0.70279 0.74898 0.49074 0.40128 0.28013 0.19122 0.00873 0.00713 0.01129 0.00391 0.00421 1.99653 0.67527 0.60814 0.71740 0.73049 0.49058 0.39269 0.23938 0.24050 0.01093 0.00380 0.00815 0.00653 0.00580 1.99649 0.67287 0.61226 0.69985 0.75140 0.49401 0.41193 0.28659 0.19417 0.00895 0.00720 0.01075 0.00348 0.00444 0.53553 0.36205 0.00334 0.00503 0.00360 0.53556 0.36358 0.00260 0.00209 0.00730 1.99698 0.68376 0.63514 0.60132 0.77769 0.54019 0.22881 0.23168 0.18690 0.00880 0.00642 0.00786 0.00531 0.00561 1.99664 0.67575 0.65952 0.64132 0.75279 0.52146 0.33934 0.36566 0.19595 0.01165 0.00822 0.00744 0.00220 0.00603 1.99656 0.67627 0.67197 0.65058 0.72921 0.51930 0.32694 0.36092 0.22382 0.00789 0.00928 0.00904 0.00481 0.00463 1.99653 0.67539 0.67081 0.64731 0.73713 0.49093 0.30455 0.33669 0.23614 0.00851 0.00776 0.00828 0.00591 0.00492 1.99653 0.67536 0.65731 0.64158 0.75675 0.48999 0.33567 0.34945 0.18739 0.01068 0.00836 0.00827 0.00220 0.00578 1.99648 0.67220 0.67278 0.66108 0.73055 0.49307 0.31990 0.33360 0.24177 0.00869 0.00872 0.00671 0.00584 0.00479 0.53570 0.36543 0.00278 0.00353 0.00567 0.53580 0.36640 0.00525 0.00480 0.00193 1.99634 0.65817 0.70170 0.71467 0.66858 0.54162 0.30455 0.32783 0.23611 0.01142 0.00764 0.01209 0.00609 0.01061 0.52988 0.38958 0.00616 0.00290 0.00170 0.53059 0.34271 0.00387 0.00463 0.00222 0.52895 0.33399 0.00224 0.00441 0.00417 1.99643 0.65898 0.71373 0.68202 0.68721 0.54262 0.32195 0.27260 0.26931 0.00735 0.00969 0.01263 0.00504 0.01253 0.53144 0.35278 0.00399 0.00456 0.00219 0.52967 0.39169 0.00573 0.00259 0.00230 0.52206 0.32111 0.00376 0.00316 0.00482 0.51576 0.72002 0.00090 0.00275 0.00199 0.53537 0.36611 0.00345 0.00269 0.00599 0.53288 0.37055 0.00569 0.00466 0.00194 0.53479 0.37363 0.00256 0.00338 0.00605 0.53218 0.37157 0.00248 0.00210 0.00779 0.53450 0.37010 0.00331 0.00534 0.00332 0.53524 0.36280 0.00372 0.00540 0.00299 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 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.126049 -0.203590 0.043510 0.131486 -0.137991 -0.162723 0.087333 0.087978 0.082105 0.089130 -0.429138 0.111681 0.040809 -0.178892 -0.183478 -0.126294 -0.126198 -0.154398 0.090437 0.088879 0.083541 -0.183951 -0.191217 -0.130848 -0.125309 -0.156177 0.086898 0.085814 -0.197430 0.069783 0.115982 0.126240 -0.192080 0.105041 0.068012 0.145081 -0.241412 0.086400 0.084290 0.079592 0.083882 0.083423 0.089849 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.253255 -0.244702 -0.236504 -0.222927 -0.207123 0.129035 0.137864 0.139519 0.145979 0.149954 1.110725 1.170771 1.238973 1.168257 1.527296 1.263687 1.297328 1.322804 1.343468 1.395703 8.484628278564D+02 -14.8293 -10.8327 -2.3518 18.5145 -196.2046 -164.2879 -143.7260 -32.3786 -5.2564 0.1881 -28.1317 3.7849 24.3468 -32.3786 -5.2564 0.1881 -1372.2635 -1054.8899 -62.3761 -448.8025 -449.3680 -44.7907 -397.3416 -340.7502 -11.7204 12.3573 -11063.0193 -7742.4332 -2675.4768 -2733.1697 -352.4009 -2469.5118 688.7891 -236.7665 657.0720 -3142.2327 -2241.4709 -1765.7742 242.9468 -10.6819 -811.5723 0 -854.2050004 4.802E-9 9.895E-6 -20.9152657,2.8140056,18.10126,-24.0726847,-3.9080345,0.1398302 C01 [X(C20H21B1N1)] -0.7619012 0.2946098 -0.697898 -0.000008574 0.000016486 0.000006660 -0.000000572 0.000005417 0.000004748 -0.000012640 0.000008012 -0.000005780 0.000010100 -0.000003317 -0.000000630 -0.000001288 0.000001810 0.000000712 0.000002339 0.000007160 0.000005245 -0.000006890 0.000011332 0.000012251 -0.000003067 0.000009467 0.000008854 0.000000375 0.000004736 -0.000004151 -0.000002881 0.000009089 0.000004959 0.000003573 -0.000008050 -0.000014509 0.000005381 0.000012252 0.000001313 0.000004368 0.000008469 0.000016753 -0.000001684 -0.000010519 0.000023688 -0.000002692 0.000005978 -0.000009557 -0.000015998 0.000014877 0.000012444 -0.000005451 0.000008165 0.000002231 -0.000007957 0.000010216 0.000019766 -0.000010157 -0.000003525 0.000018739 -0.000005042 0.000017237 0.000013326 0.000005995 0.000002649 -0.000000381 -0.000001922 -0.000018952 -0.000001741 0.000003208 -0.000010170 -0.000008613 0.000002814 -0.000014737 -0.000005410 -0.000004241 -0.000018792 0.000010792 0.000002068 -0.000021527 -0.000012050 -0.000002187 -0.000023514 0.000001972 0.000006245 -0.000016523 -0.000011188 0.000011326 -0.000000858 -0.000012181 0.000005284 -0.000000157 -0.000013127 0.000007094 -0.000005353 -0.000015705 0.000004872 -0.000008257 -0.000006149 0.000004050 0.000017678 -0.000007500 0.000009856 0.000001031 -0.000017103 0.000008069 0.000006888 -0.000015725 0.000006601 0.000008613 -0.000014082 -0.000001110 0.000003829 -0.000004088 0.000004921 -0.000025609 -0.000009129 -0.000002916 -0.000008183 0.000004563 0.000003323 -0.000007558 -0.000007894 -0.000003612 -0.000005516 0.000006531 -0.000000805 0.000014183 0.000001705 -0.000010175 0.000005543 0.000019441 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:43nC3C3C3C3C3C3HHHHNB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s12;s26;s22;s23;s14;s15;s18;/rC:-.4062,.7711,.7268;.9222,1.12,.9795;1.4865,2.3474,.6056;.6071,3.2546,-.041;-.7246,2.9123,-.3011;-1.2361,1.6713,.0736;-.7806,-.2048,1.0274;1.5628,.3897,1.468;-1.3762,3.6243,-.8008;-2.2723,1.4213,-.1415;1.1036,4.529,-.4554;3.0866,2.6613,.8148;3.8467,1.393,1.5215;4.3949,.3213,.7973;3.9547,1.3004,2.9195;5.0043,-.7693,1.4164;4.5593,.2183,3.5577;5.0894,-.8287,2.8059;5.4167,-1.5753,.8126;4.6196,.1909,4.6438;3.7854,3.0229,-.6147;3.4133,2.4019,-1.8193;4.8367,3.9479,-.7046;4.0377,2.6856,-3.0325;5.471,4.2489,-1.909;5.0734,3.6172,-3.0859;3.7129,2.1833,-3.9417;6.2773,4.9795,-1.9318;.5259,5.104,-1.6454;-.485,5.5357,-1.5018;1.1751,5.9135,-1.9986;.4678,4.3474,-2.4326;1.2447,5.4987,.6106;1.8755,6.3299,.2724;.2709,5.9167,.9338;1.7313,5.0314,1.4669;3.2378,3.6204,1.577;5.5614,3.848,-4.0297;2.5917,1.6871,-1.8029;5.1577,4.4532,.2049;4.3488,.3483,-.2898;3.5482,2.1097,3.5242;5.5655,-1.6749,3.2949; Gaussian 16 GINC-IRENE3546 ZOUBRITL Me_Ph-H- DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:43nC3C3C3C3C3C3HHHHNB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s12;s26;s22;s23;s14;s15;s18;/rC:-.4062,.7711,.7268;.9222,1.12,.9795;1.4865,2.3474,.6056;.6071,3.2546,-.041;-.7246,2.9123,-.3011;-1.2361,1.6713,.0736;-.7806,-.2048,1.0274;1.5628,.3897,1.468;-1.3762,3.6243,-.8008;-2.2723,1.4213,-.1415;1.1036,4.529,-.4554;3.0866,2.6613,.8148;3.8467,1.393,1.5215;4.3949,.3213,.7973;3.9547,1.3004,2.9195;5.0043,-.7693,1.4164;4.5593,.2183,3.5577;5.0894,-.8287,2.8059;5.4167,-1.5753,.8126;4.6196,.1909,4.6438;3.7854,3.0229,-.6147;3.4133,2.4019,-1.8193;4.8367,3.9479,-.7046;4.0377,2.6856,-3.0325;5.471,4.2489,-1.909;5.0734,3.6172,-3.0859;3.7129,2.1833,-3.9417;6.2773,4.9795,-1.9318;.5259,5.104,-1.6454;-.485,5.5357,-1.5018;1.1751,5.9135,-1.9986;.4678,4.3474,-2.4326;1.2447,5.4987,.6106;1.8755,6.3299,.2724;.2709,5.9167,.9338;1.7313,5.0314,1.4669;3.2378,3.6204,1.577;5.5614,3.848,-4.0297;2.5917,1.6871,-1.8029;5.1577,4.4532,.2049;4.3488,.3483,-.2898;3.5482,2.1097,3.5242;5.5655,-1.6749,3.2949; Me_Ph-H- DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 13 21 37 14 15 16 41 17 42 18 19 18 20 43 22 23 24 39 25 40 26 27 26 28 38 30 31 32 34 35 36 1.3965 1.3877 1.0876 1.4017 1.0873 1.4193 1.6439 1.3994 1.4291 1.3937 1.0868 1.0874 1.4423 1.448 1.6388 1.6317 1.2344 1.4048 1.4052 1.3944 1.0885 1.3942 1.089 1.3934 1.0882 1.3936 1.0882 1.0872 1.4054 1.4032 1.3936 1.0892 1.3941 1.0889 1.3941 1.0883 1.3936 1.0884 1.0873 1.1087 1.0962 1.0934 1.0969 1.1079 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 29 3 3 3 13 13 21 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 33 13 21 37 21 37 37 14 15 15 16 41 41 17 42 42 18 19 19 18 20 20 17 43 43 22 23 23 24 39 39 25 40 40 26 27 27 26 28 28 25 38 38 30 31 32 31 32 32 34 35 36 35 36 36 119.4724 120.1045 120.4168 123.6024 118.2886 118.0856 115.5824 121.6734 122.6151 121.196 119.1339 119.6581 121.1371 119.7195 119.1431 118.9949 120.9237 120.0807 117.1038 114.6819 112.2992 111.0136 110.3416 110.2568 110.5267 106.1535 108.4368 123.3029 121.041 115.6335 122.5749 118.6521 118.771 122.6736 118.3467 118.9798 120.1817 119.9092 119.9089 120.0736 120.0289 119.8973 118.8622 120.5612 120.576 122.6597 121.5398 115.763 122.5249 118.4759 118.9875 122.5902 118.2498 119.1575 120.1448 119.9793 119.875 120.1229 120.0094 119.8677 118.8518 120.565 120.5831 114.4334 108.8539 109.8445 107.1062 108.3125 108.0873 109.6648 112.4435 109.5539 108.0315 108.08 108.9603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 33 33 33 4 4 4 29 29 29 3 3 21 21 37 37 3 3 13 13 37 37 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 39 39 21 21 40 40 22 22 27 27 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 29 29 29 29 29 29 33 33 33 33 33 33 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 37 13 21 37 6 9 6 9 29 33 29 33 1 10 1 10 30 31 32 30 31 32 34 35 36 34 35 36 14 15 14 15 14 15 22 23 22 23 22 23 16 41 16 41 17 42 17 42 18 19 18 19 18 20 18 20 17 43 17 43 16 43 16 43 24 39 24 39 25 40 25 40 26 27 26 27 26 28 26 28 25 38 25 38 24 38 24 38 -0.1396 -178.346 178.953 0.7467 -0.7533 179.5529 -179.8431 0.4631 1.113 -174.8598 179.3227 3.3499 -1.2322 -179.9747 174.6987 -4.0437 -1.3313 121.5582 -118.6828 -177.0184 -54.1289 65.6301 0.4133 -179.7888 179.1493 -1.0528 147.6675 -77.5577 -31.0946 103.6802 0.6186 -179.6849 -179.1804 0.516 76.0386 -164.1904 -46.0249 -59.7616 60.0094 178.1749 164.4723 -75.3117 46.0047 -58.6063 61.6096 -177.0739 87.9151 -90.2813 -34.8676 146.936 -152.2566 29.547 -35.9891 146.333 87.1845 -90.4935 -156.8414 25.4807 -178.0859 2.4307 0.2001 -179.2833 178.0819 -1.9348 -0.2462 179.7371 -0.0146 -179.869 179.4682 -0.3862 0.1066 179.9842 -179.8766 0.001 -0.1367 -179.8453 179.7177 0.009 0.0923 179.8009 -179.7855 -0.0769 -178.1471 3.1107 -0.3445 -179.0867 178.3979 -2.1859 0.5685 179.9847 -0.0606 -179.718 178.6754 -0.982 -0.3877 179.5163 -179.7988 0.1052 0.2638 -179.6428 179.9215 0.0149 -0.0477 179.8589 -179.9519 -0.0453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00364 0.00566 0.00675 0.00736 0.00920 0.01300 0.01378 0.01507 0.01715 0.01725 0.01739 0.01752 0.01772 0.01775 0.02086 0.02197 0.02213 0.02256 0.02406 0.02431 0.02505 0.02527 0.02539 0.02586 0.02633 0.02682 0.02755 0.02765 0.02845 0.02975 0.03013 0.03040 0.03337 0.05108 0.05198 0.05556 0.06300 0.06352 0.06444 0.06487 0.10908 0.10911 0.11169 0.11537 0.11569 0.12015 0.12206 0.12252 0.12336 0.12369 0.12392 0.12885 0.12971 0.13023 0.13038 0.13589 0.14690 0.14876 0.16333 0.16679 0.17047 0.17258 0.17585 0.17795 0.18140 0.18622 0.18683 0.19186 0.19323 0.19393 0.19395 0.19583 0.19784 0.19965 0.20185 0.21663 0.22515 0.24353 0.25051 0.25863 0.28775 0.29275 0.29717 0.30250 0.30595 0.33600 0.33799 0.34486 0.34907 0.35436 0.35472 0.35645 0.35715 0.35807 0.35879 0.35917 0.35970 0.36069 0.36100 0.36222 0.36241 0.36249 0.36342 0.37702 0.39161 0.39646 0.41911 0.42092 0.42198 0.42673 0.43086 0.45895 0.47922 0.48070 0.48102 0.48159 0.48208 0.49087 0.51807 0.51934 0.52038 0.65422 Angle between quadratic step and forces= 74.76 degrees. 1 2 0.00032467 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.63903 2.62235 2.05531 2.64887 2.05470 2.68210 3.10661 2.64450 2.70055 2.63364 2.05377 2.05481 2.72559 2.73626 3.09687 3.08355 2.33262 2.65468 2.65537 2.63496 2.05688 2.63474 2.05785 2.63311 2.05634 2.63360 2.05639 2.05447 2.65573 2.65168 2.63355 2.05821 2.63449 2.05775 2.63448 2.05660 2.63349 2.05669 2.05467 2.09505 2.07148 2.06621 2.07285 2.09368 2.06001 2.08519 2.09622 2.10167 2.15727 2.06453 2.06098 2.01729 2.12360 2.14004 2.11527 2.07928 2.08843 2.11424 2.08950 2.07944 2.07685 2.11052 2.09580 2.04385 2.00158 1.95999 1.93755 1.92582 1.92434 1.92905 1.85273 1.89258 2.15204 2.11256 2.01819 2.13934 2.07087 2.07295 2.14106 2.06554 2.07659 2.09757 2.09281 2.09281 2.09568 2.09490 2.09260 2.07454 2.10419 2.10445 2.14082 2.12127 2.02045 2.13846 2.06779 2.07672 2.13960 2.06385 2.07969 2.09692 2.09403 2.09221 2.09654 2.09456 2.09209 2.07436 2.10426 2.10457 1.99724 1.89986 1.91715 1.86936 1.89041 1.88648 1.91401 1.96251 1.91208 1.88551 1.88635 1.90172 -0.00244 -3.11272 3.12332 0.01303 -0.01315 3.13379 -3.13885 0.00808 0.01943 -3.05188 3.12977 0.05847 -0.02151 -3.14115 3.04907 -0.07058 -0.02324 2.12159 -2.07141 -3.08955 -0.94473 1.14546 0.00721 -3.13791 3.12674 -0.01838 2.57728 -1.35364 -0.54270 1.80956 0.01080 -3.13609 -3.12729 0.00901 1.32712 -2.86566 -0.80329 -1.04304 1.04736 3.10974 2.87058 -1.31444 0.80293 -1.02287 1.07529 -3.09052 1.53441 -1.57571 -0.60855 2.56452 -2.65738 0.51569 -0.62813 2.55399 1.52166 -1.57941 -2.73740 0.44472 -3.10819 0.04242 0.00349 -3.12908 3.10812 -0.03377 -0.00430 3.13700 -0.00026 -3.13931 3.13231 -0.00674 0.00186 3.14132 -3.13944 0.00002 -0.00239 -3.13889 3.13667 0.00016 0.00161 3.13812 -3.13785 -0.00134 -3.10925 0.05429 -0.00601 -3.12565 3.11363 -0.03815 0.00992 3.14133 -0.00106 -3.13667 3.11847 -0.01714 -0.00677 3.13315 -3.13808 0.00184 0.00460 -3.13536 3.14022 0.00026 -0.00083 3.13913 -3.14075 -0.00079 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.04273 0.00362 -3.12901 3.10780 -0.03404 -0.00438 3.13696 -0.00031 -3.13940 3.13230 -0.00678 0.00183 3.14134 -3.13951 -0.00000 -0.00244 -3.13896 3.13664 0.00013 0.00171 3.13822 -3.13780 -0.00129 -3.10922 0.05436 -0.00603 -3.12563 3.11361 -0.03816 0.00995 3.14136 -0.00105 -3.13668 3.11844 -0.01719 -0.00679 3.13314 -3.13811 0.00181 0.00460 -3.13537 3.14024 0.00027 -0.00083 3.13915 -3.14075 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002085 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.129769e-09 0.000000 1.396515 0.000000 2.466126 1.401722 0.000000 2.790016 2.386924 1.419308 0.000000 2.396434 2.750384 2.455679 1.399412 0.000000 1.387690 2.404762 2.855306 2.432614 1.393663 0.000000 1.087625 2.157977 3.439685 3.877480 3.388910 2.153340 0.000000 2.138149 1.087299 2.140585 3.376091 3.837387 3.379403 2.457417 0.000000 3.378663 3.837176 3.435621 2.155804 1.086811 2.144457 4.284789 4.924190 0.000000 2.158446 3.398834 3.942594 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3.313084 5.275636 2.132845 4.305789 5.796130 6.952221 6.230786 8.206138 7.599118 8.498370 9.089719 8.090732 4.808678 5.459645 5.235145 6.352966 6.156647 6.671547 7.039634 6.720648 2.716192 2.578530 3.068703 3.719422 1.107929 1.784117 0.000000 4.823545 4.023830 2.829401 2.587349 3.694268 4.694351 5.824122 4.644729 4.096155 5.625653 2.083638 2.807002 4.208965 5.452258 4.579660 6.660571 5.961106 6.885478 7.593263 6.470352 3.547688 4.532316 3.941140 5.573720 5.098460 5.822111 6.425816 5.676265 3.338281 3.738924 3.619036 4.155725 1.090112 1.770236 1.789047 0.000000 4.703241 3.459960 2.373052 3.110053 4.441821 5.106417 5.575138 3.640766 5.190679 6.176608 3.084015 1.234369 2.309738 3.581933 2.774580 4.734534 4.152553 4.973184 5.685626 4.803764 2.336717 3.612491 2.805227 4.770843 4.187402 5.011144 5.722501 4.837086 4.465298 5.196852 4.722144 4.927313 2.904210 3.301396 3.806487 2.067039 0.000000 8.228264 7.352326 6.351574 6.388023 7.368335 8.232988 9.067568 7.627158 7.655489 9.075957 5.754255 5.567988 6.307369 6.090821 7.573794 7.161677 8.470359 8.295723 7.271881 9.459971 3.936675 3.404585 3.404579 2.160399 2.160117 1.087285 2.489113 2.488789 5.711260 6.767447 5.256568 5.361442 6.549122 6.184927 7.543571 6.803111 6.073350 0.000000 4.028204 3.294088 2.731010 3.082236 3.841236 4.263140 4.791960 3.666184 4.527894 5.146783 3.479463 2.836632 3.565574 3.446413 4.930318 4.713643 5.896139 5.814516 5.046225 6.921817 2.149623 1.089159 3.370021 2.144667 3.855423 3.395590 2.465324 4.943724 3.995918 4.936512 4.461843 3.461921 4.708263 5.135679 5.546655 4.755630 3.947000 4.294986 0.000000 6.692419 5.445256 4.251272 4.712271 6.101876 6.974115 7.591985 5.570630 6.662652 8.032290 4.108268 2.805884 3.580121 4.243307 4.330886 5.363452 5.434554 5.887999 6.064584 6.177481 2.145034 3.368707 1.088916 3.854850 2.146748 3.396345 4.943117 2.468990 5.029950 5.993794 4.780120 5.381736 4.070544 3.781430 5.153078 3.696936 2.502469 4.296617 4.274024 0.000000 4.880828 3.734741 3.604274 4.744328 5.684550 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9.318175 9.551958 7.938332 6.034035 9.173467 6.792233 6.875253 4.292346 4.294827 0.000000 0.3395826 0.2554934 0.1792009 1 -854.205000407 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 1.15D+02 2.75D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 9.27D+00 3.71D-01. 129 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.71D-01 3.45D-02. 129 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 1.60D-03 3.20D-03. 129 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.14D-05 3.00D-04. 129 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 4.97D-08 1.56D-05. 109 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 2.43D-10 1.16D-06. 19 vectors produced by pass 7 Test12= 2.59D-14 1.00D-09 XBig12= 9.87D-13 6.84D-08. 3 vectors produced by pass 8 Test12= 2.59D-14 1.00D-09 XBig12= 4.31D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 905 with 132 vectors. Isotropic polarizability for W= 0.000000 255.61 Bohr**3. 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0.00012 -0.00021 -0.00009 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ 1.99654 0.67345 0.74506 0.70825 0.60889 0.48806 0.21251 0.25804 0.40006 0.00431 0.00672 0.00387 0.00997 0.01033 1.99657 0.67557 0.73330 0.72505 0.59228 0.53123 0.21456 0.27536 0.42380 0.00275 0.00596 0.00559 0.00964 0.01192 1.99708 0.67715 0.77430 0.69105 0.55236 0.57770 0.19346 0.14099 0.31987 0.00357 0.00602 0.00519 0.00663 0.01111 1.99661 0.67842 0.74032 0.66883 0.61625 0.44136 0.15349 0.16321 0.35264 0.00514 0.00861 0.00786 0.01914 0.01663 1.99652 0.67242 0.72937 0.72176 0.61791 0.48823 0.21760 0.23444 0.42591 0.00270 0.00608 0.00546 0.00910 0.01051 1.99651 0.67318 0.72036 0.72945 0.61404 0.49879 0.26905 0.22911 0.39674 0.00505 0.00388 0.00649 0.01111 0.00896 0.53550 0.36513 0.00258 0.00641 0.00306 0.53183 0.36761 0.00460 0.00435 0.00363 0.53388 0.37159 0.00387 0.00464 0.00391 0.53546 0.36330 0.00690 0.00233 0.00288 1.99711 0.75336 0.99978 0.75971 0.75914 0.81845 0.62911 0.33626 0.33612 0.00762 0.00701 0.01224 0.00555 0.00767 1.99677 0.51462 0.52693 0.53823 0.54146 0.18412 0.18244 0.17120 0.17877 0.01000 0.00974 0.01294 0.01253 0.00858 1.99716 0.67979 0.56042 0.71348 0.74139 0.56423 0.31950 0.22284 0.12643 0.00999 0.00608 0.00872 0.00500 0.00414 1.99658 0.67559 0.60161 0.71131 0.73883 0.51874 0.39306 0.24312 0.26455 0.01196 0.00372 0.00820 0.00582 0.00580 1.99658 0.67616 0.59684 0.69691 0.75555 0.52066 0.39614 0.27505 0.23389 0.00800 0.00688 0.01294 0.00382 0.00405 1.99653 0.67552 0.60383 0.70279 0.74898 0.49074 0.40128 0.28013 0.19122 0.00873 0.00713 0.01129 0.00391 0.00421 1.99653 0.67527 0.60814 0.71740 0.73049 0.49058 0.39269 0.23938 0.24050 0.01093 0.00380 0.00815 0.00653 0.00580 1.99649 0.67287 0.61226 0.69985 0.75140 0.49401 0.41193 0.28659 0.19417 0.00895 0.00720 0.01075 0.00348 0.00444 0.53553 0.36205 0.00334 0.00503 0.00360 0.53556 0.36358 0.00260 0.00209 0.00730 1.99698 0.68376 0.63514 0.60132 0.77769 0.54019 0.22881 0.23168 0.18690 0.00880 0.00642 0.00786 0.00531 0.00561 1.99664 0.67575 0.65952 0.64132 0.75279 0.52146 0.33934 0.36566 0.19595 0.01165 0.00822 0.00744 0.00220 0.00603 1.99656 0.67627 0.67197 0.65058 0.72921 0.51930 0.32694 0.36092 0.22382 0.00789 0.00928 0.00904 0.00481 0.00463 1.99653 0.67539 0.67081 0.64731 0.73713 0.49093 0.30455 0.33669 0.23614 0.00851 0.00776 0.00828 0.00591 0.00492 1.99653 0.67536 0.65731 0.64158 0.75675 0.48999 0.33567 0.34945 0.18739 0.01068 0.00836 0.00827 0.00220 0.00578 1.99648 0.67220 0.67278 0.66108 0.73055 0.49307 0.31990 0.33360 0.24177 0.00869 0.00872 0.00671 0.00584 0.00479 0.53570 0.36543 0.00278 0.00353 0.00567 0.53580 0.36640 0.00525 0.00480 0.00193 1.99634 0.65817 0.70170 0.71467 0.66858 0.54162 0.30455 0.32783 0.23611 0.01142 0.00764 0.01209 0.00609 0.01061 0.52988 0.38958 0.00616 0.00290 0.00170 0.53059 0.34271 0.00387 0.00463 0.00222 0.52895 0.33399 0.00224 0.00441 0.00417 1.99643 0.65898 0.71373 0.68202 0.68721 0.54262 0.32195 0.27260 0.26931 0.00735 0.00969 0.01263 0.00504 0.01253 0.53144 0.35278 0.00399 0.00456 0.00219 0.52967 0.39169 0.00573 0.00259 0.00230 0.52206 0.32111 0.00376 0.00316 0.00482 0.51576 0.72002 0.00090 0.00275 0.00199 0.53537 0.36611 0.00345 0.00269 0.00599 0.53288 0.37055 0.00569 0.00466 0.00194 0.53479 0.37363 0.00256 0.00338 0.00605 0.53218 0.37157 0.00248 0.00210 0.00779 0.53450 0.37010 0.00331 0.00534 0.00332 0.53524 0.36280 0.00372 0.00540 0.00299 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 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.126049 -0.203590 0.043511 0.131485 -0.137992 -0.162723 0.087333 0.087978 0.082105 0.089130 -0.429137 0.111681 0.040809 -0.178891 -0.183478 -0.126294 -0.126199 -0.154398 0.090437 0.088879 0.083541 -0.183950 -0.191218 -0.130848 -0.125309 -0.156177 0.086898 0.085814 -0.197430 0.069783 0.115982 0.126240 -0.192080 0.105041 0.068012 0.145081 -0.241412 0.086400 0.084290 0.079592 0.083882 0.083423 0.089850 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 17 18 21 22 23 24 25 26 29 33 C C C C C C N B C C C C C C C C C C C C C C -0.038715 -0.115612 0.043511 0.131485 -0.055887 -0.073594 -0.429137 -0.129731 0.040809 -0.095009 -0.100056 -0.035857 -0.037320 -0.064548 0.083541 -0.099660 -0.111626 -0.043950 -0.039495 -0.069777 0.114574 0.126054 -1.00000 247.421 3.916 262.075 6.177 -37.754 257.323 233.845 10.926 258.973 8.314 -16.108 258.452 -21.8971 -0.0006 0.0004 0.0005 14.0052 16.7602 30.6943 39.8971 54.3611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9684 39.1619 53.9157 60.8285 65.8978 70.7849 96.7269 125.8755 161.8936 204.1954 223.5193 235.2588 246.2981 259.0910 271.7760 293.8518 312.0193 341.7671 384.2081 415.8291 422.5763 466.8035 480.6543 499.9188 506.4438 555.2747 587.4930 605.5215 613.2911 637.5455 640.3005 651.0602 721.6430 726.6715 730.7053 747.6882 760.4385 781.3874 792.1494 813.3982 822.7481 834.9096 877.2500 885.8693 894.8679 934.6865 938.8538 956.1682 992.0082 993.9398 998.6055 1001.3741 1003.1601 1012.1889 1020.0023 1021.4690 1066.8726 1069.1436 1071.0670 1089.9045 1094.8744 1098.0674 1108.9005 1118.5042 1128.7074 1135.9375 1163.4106 1180.3526 1181.1722 1183.3496 1190.6933 1191.2986 1199.5854 1205.1583 1221.2296 1225.7203 1275.4929 1321.0301 1326.9909 1331.8412 1339.8181 1363.9294 1367.0991 1377.2404 1454.2360 1477.8472 1481.4829 1484.4298 1490.9407 1493.4008 1505.5743 1517.1510 1535.1582 1537.4664 1538.5487 1546.1268 1647.7443 1649.8754 1650.1109 1669.3858 1673.4015 1676.2429 2358.4885 2920.6271 2933.8640 3074.3564 3077.0261 3141.0242 3164.3793 3165.2458 3172.1854 3173.9931 3176.1427 3179.5113 3184.5342 3185.3971 3192.2702 3193.3524 3195.0322 3207.4136 3207.6751 3208.6980 3215.1991 4.2482 3.7577 4.9239 3.5191 4.2504 4.3202 3.1602 3.4396 3.4020 4.1467 4.6069 4.1982 2.2566 1.9919 4.2541 2.0588 1.0899 3.4281 2.8398 2.9410 2.9083 3.7772 3.9014 3.6393 4.1097 3.7789 3.3561 5.0886 4.7524 6.0295 6.3176 5.3670 3.5918 1.5605 1.5760 2.9566 1.9294 2.4416 2.2854 3.1945 3.1270 3.1915 1.2611 1.2594 1.5408 1.4199 1.4682 1.3674 1.2872 1.3416 1.3049 3.0201 1.2922 1.2927 6.0943 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Gaussian 16 GINC-IRENE3546 ZOUBRITL Me_Ph-H- ES64L-G16RevC.01 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 265.03169999999983 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NProcShared=64 Mem=60GB OldChk=Me_Ph-H-_DZ.chk Chk=Me_Ph-H-.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Ph-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Ph-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00429 0.00563 0.00730 0.00813 0.00871 0.01296 0.01412 0.01468 0.01720 0.01730 0.01749 0.01754 0.01761 0.01774 0.02020 0.02200 0.02217 0.02255 0.02402 0.02429 0.02518 0.02528 0.02539 0.02587 0.02633 0.02692 0.02724 0.02766 0.02777 0.02976 0.03013 0.03075 0.03244 0.05100 0.05264 0.05661 0.06290 0.06347 0.06445 0.06502 0.10908 0.10912 0.11167 0.11539 0.11571 0.12021 0.12202 0.12252 0.12327 0.12366 0.12401 0.12868 0.12954 0.13023 0.13045 0.13574 0.14631 0.14899 0.16336 0.16618 0.16992 0.17284 0.17715 0.17988 0.18188 0.18672 0.18971 0.19191 0.19310 0.19392 0.19404 0.19580 0.19852 0.19978 0.20248 0.21671 0.22596 0.24240 0.25063 0.26147 0.28769 0.29357 0.29788 0.30239 0.30610 0.33596 0.33747 0.34456 0.34922 0.35449 0.35473 0.35679 0.35724 0.35809 0.35854 0.35894 0.35963 0.36068 0.36086 0.36220 0.36232 0.36253 0.36342 0.37741 0.39130 0.39650 0.41948 0.42062 0.42201 0.42683 0.43368 0.45957 0.47927 0.48083 0.48123 0.48164 0.48209 0.49174 0.50983 0.51834 0.52033 0.64647 -8.35328176e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 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0.00002 0.00010 0.00009 0.00011 0.00003 0.00003 0.00004 -0.00004 -0.00004 -0.00004 0.00061 0.00051 0.00061 0.00050 0.00061 0.00051 -0.00033 -0.00028 -0.00032 -0.00028 -0.00033 -0.00029 -0.00015 -0.00014 -0.00005 -0.00004 0.00013 0.00012 0.00004 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00005 0.00002 0.00004 0.00000 -0.00007 -0.00003 -0.00002 0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00005 -0.00003 -0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 2.63663 2.61845 2.05255 2.64562 2.05233 2.68042 3.10556 2.64218 2.69436 2.63097 2.05055 2.05211 2.72547 2.73677 3.09224 3.08112 2.32689 2.65059 2.65209 2.63241 2.05419 2.63169 2.05549 2.62977 2.05361 2.63070 2.05371 2.05168 2.65178 2.64844 2.63021 2.05594 2.63194 2.05543 2.63158 2.05394 2.63042 2.05398 2.05192 2.09296 2.06857 2.06392 2.07011 2.09216 2.05639 2.08413 2.09639 2.10252 2.15716 2.06199 2.06351 2.01935 2.11985 2.14103 2.11183 2.08301 2.08805 2.11581 2.09096 2.07641 2.07760 2.11036 2.09521 2.04759 2.00519 1.95774 1.93732 1.92487 1.92574 1.93223 1.85135 1.89053 2.15303 2.10979 2.01985 2.13812 2.07392 2.07114 2.13986 2.06693 2.07638 2.09813 2.09257 2.09247 2.09617 2.09465 2.09237 2.07420 2.10436 2.10462 2.14133 2.11918 2.02216 2.13743 2.07117 2.07437 2.13826 2.06601 2.07887 2.09746 2.09394 2.09177 2.09691 2.09443 2.09184 2.07411 2.10435 2.10472 1.99033 1.89815 1.92032 1.87303 1.89268 1.88625 1.91408 1.95370 1.91716 1.88822 1.88747 1.90182 -0.00152 -3.10765 3.12232 0.01619 -0.01678 3.13000 -3.14056 0.00622 0.02578 -3.03538 3.13188 0.07072 -0.03256 3.13531 3.02752 -0.08779 -0.03410 2.11396 -2.08129 -3.08957 -0.94151 1.14641 0.01610 -3.12984 3.13134 -0.01459 2.60625 -1.31969 -0.50944 1.84782 0.00961 -3.13713 -3.12768 0.00877 1.32362 -2.87019 -0.80726 -1.05384 1.03554 3.09846 2.85575 -1.33152 0.78364 -1.03045 1.06546 -3.10256 1.54417 -1.56150 -0.59964 2.57787 -2.64689 0.53062 -0.61693 2.56030 1.53410 -1.57186 -2.72605 0.45118 -3.09902 0.04559 0.00836 -3.13022 3.09983 -0.03844 -0.00846 3.13645 -0.00261 3.14141 3.13597 -0.00320 0.00279 -3.14015 3.14105 -0.00189 -0.00353 -3.13960 3.13564 -0.00043 0.00344 3.13950 -3.13681 -0.00074 -3.11461 0.04940 -0.00681 -3.12599 3.11835 -0.03376 0.01008 3.14116 -0.00043 -3.13622 3.11871 -0.01708 -0.00613 3.13357 -3.13713 0.00257 0.00480 -3.13544 3.14059 0.00036 -0.00163 3.13860 -3.14133 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002049 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.791184e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 13 21 37 14 15 16 41 17 42 18 19 18 20 43 22 23 24 39 25 40 26 27 26 28 38 30 31 32 34 35 36 1.3952 1.3856 1.0862 1.4 1.086 1.4184 1.6434 1.3982 1.4258 1.3922 1.0851 1.0859 1.4423 1.4482 1.6363 1.6305 1.2313 1.4026 1.4034 1.393 1.087 1.3926 1.0877 1.3916 1.0867 1.3921 1.0868 1.0857 1.4033 1.4015 1.3918 1.088 1.3928 1.0877 1.3926 1.0869 1.392 1.0869 1.0858 1.1075 1.0946 1.0922 1.0955 1.1071 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 29 3 3 3 13 13 21 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 33 13 21 37 21 37 37 14 15 15 16 41 41 17 42 42 18 19 19 18 20 20 17 43 43 22 23 23 24 39 39 25 40 40 26 27 27 26 28 28 25 38 38 30 31 32 31 32 32 34 35 36 35 36 36 119.4122 120.1143 120.4655 123.5957 118.1429 118.2313 115.7002 121.4602 122.6703 120.999 119.3471 119.6368 121.227 119.8029 118.9696 119.0374 120.9149 120.047 117.3181 114.89 112.1724 111.0008 110.2877 110.3361 110.7076 106.0754 108.3199 123.3574 120.8837 115.7293 122.5051 118.8263 118.6683 122.6049 118.4269 118.968 120.2141 119.8958 119.8899 120.1014 120.0148 119.8838 118.8431 120.5706 120.5855 122.6911 121.4186 115.8613 122.4654 118.6697 118.8527 122.5134 118.3734 119.1106 120.1758 119.9738 119.8496 120.1437 120.0023 119.8539 118.838 120.5704 120.5915 114.0384 108.7558 110.025 107.3167 108.4435 108.0741 109.6689 111.939 109.8452 108.1874 108.1441 108.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 33 33 33 4 4 4 29 29 29 3 3 21 21 37 37 3 3 13 13 37 37 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 39 39 21 21 40 40 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 29 29 29 29 29 29 33 33 33 33 33 33 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 37 13 21 37 6 9 6 9 29 33 29 33 1 10 1 10 30 31 32 30 31 32 34 35 36 34 35 36 14 15 14 15 14 15 22 23 22 23 22 23 16 41 16 41 17 42 17 42 18 19 18 19 18 20 18 20 17 43 17 43 16 43 16 43 24 39 24 39 25 40 25 40 26 27 26 27 26 28 26 28 25 38 25 38 24 38 24 -0.0856 -178.0541 178.8956 0.9271 -0.9642 179.3339 -179.9418 0.3563 1.4782 -173.9132 179.445 4.0536 -1.8678 179.6394 173.4621 -5.0308 -1.9415 121.1321 -119.238 -177.0075 -53.934 65.6959 0.9237 -179.3245 179.4122 -0.8359 149.3177 -75.6163 -29.196 105.8701 0.5515 -179.7439 -179.2023 0.5022 75.837 -164.45 -46.254 -60.3862 59.3268 177.5227 163.6207 -76.2922 44.897 -59.038 61.0491 -177.7617 88.4398 -89.4964 -34.3916 147.6722 -151.6908 30.3729 -35.3287 146.7108 87.9158 -90.0447 -156.172 25.8675 -177.552 2.6201 0.482 -179.346 177.5997 -2.2093 -0.4868 179.7041 -0.1499 179.9881 179.6783 -0.1837 0.1588 -179.9158 179.9669 -0.1077 -0.2052 -179.8867 179.6568 -0.0246 0.2008 179.8822 -179.7246 -0.0433 -178.4569 2.83 -0.391 -179.1042 178.6707 -1.9329 0.5781 179.9746 -0.0241 -179.6908 178.6868 -0.98 -0.3506 179.5401 -179.7427 0.1479 0.2752 -179.6474 179.9424 0.0198 -0.0945 179.8282 -179.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0.000000 1.396515 0.000000 2.466126 1.401722 0.000000 2.790016 2.386924 1.419308 0.000000 2.396434 2.750384 2.455679 1.399412 0.000000 1.387690 2.404762 2.855306 2.432614 1.393663 0.000000 1.087625 2.157977 3.439685 3.877480 3.388910 2.153340 0.000000 2.138149 1.087299 2.140585 3.376091 3.837387 3.379403 2.457417 0.000000 3.378663 3.837176 3.435621 2.155804 1.086811 2.144457 4.284789 4.924190 0.000000 2.158446 3.398834 3.942594 3.414945 2.154938 1.087360 2.497146 4.285103 2.467966 0.000000 4.218866 3.703139 2.455940 1.429072 2.445354 3.731039 5.306385 4.587362 2.662148 4.599182 0.000000 3.972424 2.662200 1.643945 2.689278 3.979153 4.496132 4.818169 2.812242 4.842936 5.582941 3.005663 0.000000 4.371025 2.986834 2.705613 4.049928 5.150482 5.292356 4.920304 2.495202 6.136008 6.341008 4.611619 1.638794 0.000000 4.822620 3.567973 3.549671 4.863518 5.842006 5.835584 5.207232 2.911235 6.838775 6.822159 5.486884 2.680891 1.404796 0.000000 4.909729 3.604438 3.541483 4.877434 5.904768 5.931334 5.316825 2.942373 6.903551 6.939678 5.471920 2.652355 1.405163 2.378206 0.000000 5.667662 4.519298 4.769312 6.136072 7.023199 6.833933 5.825406 3.631854 8.057984 7.757227 6.840410 3.976005 2.454978 1.394359 2.764943 0.000000 5.742434 4.548439 4.763392 6.147303 7.075861 6.916381 5.924151 3.657224 8.113396 7.861379 6.828516 3.957305 2.456359 2.767148 1.394245 2.399679 0.000000 6.089656 4.949605 5.282960 6.698426 7.579691 7.329897 6.165177 3.963806 8.639531 8.242815 7.431494 4.489471 2.851293 2.416462 2.415277 1.393383 1.393643 0.000000 6.278488 5.243362 5.556665 6.869382 7.687331 7.439515 6.350681 4.375338 8.705315 8.307237 7.581056 4.835044 3.431932 2.154410 3.853038 1.088169 3.389268 2.153529 0.000000 6.398359 5.287862 5.547468 6.887250 7.773014 7.574173 6.511362 4.412492 8.796716 8.480089 7.561976 4.807723 3.433852 3.855282 2.155605 3.389177 1.088197 2.153662 4.293360 0.000000 4.943629 3.789495 2.688883 3.237906 4.522234 5.245562 5.827735 4.026305 5.199813 6.283594 3.079864 1.631742 2.687663 3.108622 3.935192 4.471230 5.086580 5.313690 5.083425 6.030595 0.000000 4.871474 3.960122 3.097681 3.429887 4.437130 5.072917 5.699824 4.275509 5.046896 6.008522 3.423341 2.666948 3.516642 3.484109 4.895125 4.801860 5.915514 5.885450 5.172873 6.936561 1.405352 0.000000 6.295150 5.114356 3.937242 4.337059 5.671260 6.532031 7.197131 5.300903 6.222016 7.565538 3.786224 2.650847 3.530315 3.950062 4.573963 5.174852 5.670481 5.933238 5.757053 6.539741 1.403209 2.378712 0.000000 6.127481 5.315428 4.456293 4.587112 5.494692 6.204034 6.932046 5.625907 5.930595 7.054884 4.318370 3.963225 4.737754 4.514957 6.111587 5.715196 7.056205 6.895149 5.902665 8.092481 2.454226 1.393612 2.765987 0.000000 7.320155 6.231029 5.080881 5.304300 6.538949 7.453915 8.218335 6.447652 6.964377 8.430746 4.611478 3.952911 4.750053 4.889602 5.857227 6.038117 6.852884 6.939586 6.428924 7.754489 2.453547 2.766475 1.394111 2.400120 0.000000 7.256958 6.324268 5.301441 5.417615 6.470645 7.319809 8.111514 6.593884 6.842462 8.212798 4.848724 4.480719 5.261166 5.138332 6.533235 6.286245 7.480224 7.380994 6.502135 8.467220 2.849399 2.415993 2.415706 1.394105 1.393582 0.000000 6.384136 5.756535 5.065763 5.099943 5.785998 6.393647 7.112494 6.091423 6.151545 7.130551 4.946229 4.821366 5.521732 5.137177 6.921986 6.252612 7.798624 7.516461 6.295514 8.860229 3.432086 2.154597 3.854232 1.088305 3.389581 2.153930 0.000000 8.333620 7.214550 6.026498 6.221083 7.480646 8.450949 9.243869 7.406256 7.854443 9.431943 5.399097 4.806178 5.540441 5.717587 6.516554 6.773523 7.466984 7.588965 7.158068 8.301688 3.431228 3.854769 2.155406 3.389663 1.088354 2.153421 4.293566 0.000000 5.026919 4.787406 3.686210 2.449632 2.859064 4.224131 6.085555 5.743889 2.553586 4.863478 1.442320 4.309999 5.901493 6.618811 6.860081 7.995352 8.198125 8.708330 8.635577 8.969408 4.002121 3.958293 4.561097 4.483852 5.025358 4.996493 4.894932 5.759846 0.000000 5.260655 5.257001 4.300404 2.920651 2.895029 4.240290 6.279963 6.284473 2.222375 4.687513 2.152264 5.136694 6.713147 7.502603 7.562825 8.854513 8.906097 9.494003 9.526440 9.612148 5.033650 5.011838 5.610441 5.560685 6.107061 6.089855 5.900407 6.798807 1.108655 0.000000 6.031037 5.649051 4.426788 3.350361 3.936732 5.301434 7.100427 6.533047 3.631038 5.959297 2.074545 4.706024 6.321716 7.032568 7.293470 8.425326 8.646469 9.157666 9.054088 9.419969 4.133374 4.168106 4.352610 4.436538 4.608024 4.653177 4.912301 5.187440 1.096178 1.773600 0.000000 4.851371 4.718621 3.777348 2.633125 2.832779 4.043061 5.852601 5.663654 2.566327 4.617246 2.084822 4.499643 5.981672 6.485627 7.077213 7.847012 8.347046 8.694414 8.372636 9.197282 4.008158 3.582881 4.715110 3.983154 5.031485 4.708673 4.182302 5.865228 1.093390 1.785037 1.772378 0.000000 5.008906 4.406047 3.160562 2.422192 3.376196 4.592597 6.066755 5.190181 3.517716 5.436889 1.447968 3.388958 4.945348 6.063256 5.504546 7.353352 6.895959 7.722452 8.215037 7.471904 3.753109 4.494105 4.127567 5.383891 5.076610 5.644708 6.148770 5.662195 2.400371 2.730508 2.642942 3.345155 0.000000 6.026018 5.343409 4.015295 3.341314 4.332352 5.605751 7.094173 6.067373 4.364091 6.439678 2.090163 3.901220 5.460612 6.536437 6.051876 7.841984 7.439580 8.245750 8.678869 8.020378 3.920536 4.708342 3.923855 5.373814 4.692162 5.372411 6.191008 5.104661 2.646114 3.057889 2.412779 3.637131 1.096906 0.000000 5.194063 4.840935 3.784872 2.854811 3.397371 4.586332 6.211847 5.701026 3.313084 5.275636 2.132845 4.305789 5.796130 6.952221 6.230786 8.206138 7.599118 8.498370 9.089719 8.090732 4.808678 5.459645 5.235145 6.352966 6.156647 6.671547 7.039634 6.720648 2.716192 2.578530 3.068703 3.719422 1.107929 1.784117 0.000000 4.823545 4.023830 2.829401 2.587349 3.694268 4.694351 5.824122 4.644729 4.096155 5.625653 2.083638 2.807002 4.208965 5.452258 4.579660 6.660571 5.961106 6.885478 7.593263 6.470352 3.547688 4.532316 3.941140 5.573720 5.098460 5.822111 6.425816 5.676265 3.338281 3.738924 3.619036 4.155725 1.090112 1.770236 1.789047 0.000000 4.703241 3.459960 2.373052 3.110053 4.441821 5.106417 5.575138 3.640766 5.190679 6.176608 3.084015 1.234369 2.309738 3.581933 2.774580 4.734534 4.152553 4.973184 5.685626 4.803764 2.336717 3.612491 2.805227 4.770843 4.187402 5.011144 5.722501 4.837086 4.465298 5.196852 4.722144 4.927313 2.904210 3.301396 3.806487 2.067039 0.000000 8.228264 7.352326 6.351574 6.388023 7.368335 8.232988 9.067568 7.627158 7.655489 9.075957 5.754255 5.567988 6.307369 6.090821 7.573794 7.161677 8.470359 8.295723 7.271881 9.459971 3.936675 3.404585 3.404579 2.160399 2.160117 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0.01530 0.01226 0.01381 0.00910 0.00917 1.10443 0.88463 0.20338 0.19626 0.23704 0.75335 0.47880 0.46817 0.52683 0.47372 0.32400 0.34523 0.16161 -0.17517 0.09260 0.00193 0.12716 0.02040 0.01373 0.01245 0.00364 0.00910 1.10444 0.88465 0.20842 0.19971 0.22756 0.75478 0.48654 0.47442 0.51531 0.47009 0.27420 0.31709 0.21575 -0.30663 0.12592 0.02505 0.25814 0.01300 0.01599 0.01496 0.00813 0.00726 1.10442 0.88469 0.20809 0.19858 0.23102 0.75257 0.48784 0.47351 0.51794 0.45718 0.26044 0.29738 0.23928 -0.16175 0.04545 0.04706 0.07183 0.01396 0.01356 0.01399 0.01007 0.00790 1.10442 0.88469 0.20246 0.19614 0.23910 0.75263 0.47698 0.46905 0.53350 0.45561 0.31753 0.31786 0.16184 0.05839 0.07923 0.03704 0.03139 0.01881 0.01414 0.01403 0.00360 0.00878 1.10437 0.88474 0.20853 0.20360 0.22842 0.74920 0.48935 0.48345 0.51449 0.45471 0.27980 0.29085 0.23183 0.30528 -0.00725 -0.02868 0.03605 0.01431 0.01487 0.01141 0.01010 0.00775 0.27361 0.49991 0.05420 -0.05127 0.00601 0.00729 0.01096 0.27360 0.49966 0.05431 -0.04876 0.01040 0.00948 0.00435 1.10437 0.88490 0.21381 0.21895 0.20264 0.73840 0.51006 0.51883 0.48908 0.49211 0.31480 0.34231 0.22575 0.07471 -0.00493 0.02135 -0.04915 0.01667 0.01100 0.01694 0.00910 0.01529 0.27224 0.48812 0.09527 0.00391 0.01151 0.00569 0.00360 0.27349 0.48348 0.06404 0.01533 0.00745 0.00911 0.00453 0.27345 0.47624 0.04851 0.00085 0.00478 0.00843 0.00803 1.10438 0.88486 0.21905 0.20750 0.20851 0.74016 0.51862 0.49800 0.50017 0.48593 0.33041 0.28181 0.26631 -0.00742 0.04145 -0.03072 -0.02026 0.01064 0.01448 0.01764 0.00709 0.01794 0.27364 0.48791 0.06707 -0.01904 0.00779 0.00876 0.00449 0.27190 0.49010 0.09955 0.00002 0.01066 0.00517 0.00464 0.27216 0.45988 0.05862 0.03322 0.00768 0.00660 0.00928 0.26313 0.53026 0.39802 -0.04842 0.00221 0.00543 0.00393 0.27348 0.49969 0.05488 -0.02692 0.00713 0.00589 0.01155 0.27396 0.48620 0.04817 -0.03686 0.01093 0.00915 0.00426 0.27399 0.49385 0.06105 -0.05632 0.00559 0.00699 0.01159 0.27375 0.48775 0.05557 -0.01506 0.00544 0.00457 0.01486 0.27390 0.49386 0.05862 -0.05814 0.00696 0.01041 0.00676 0.27343 0.49960 0.05340 -0.02123 0.00770 0.01059 0.00626 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 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.304135 0.056994 -0.499922 -0.648022 0.032611 -0.416707 0.183313 0.209792 0.135359 0.192996 0.516582 -0.080209 -0.155482 -0.165977 -0.001919 -0.142389 -0.359593 -0.544035 0.204806 0.201330 0.589218 -0.263292 -0.294762 -0.174992 -0.377197 -0.487176 0.199298 0.196973 -0.366971 0.119647 0.142567 0.179702 -0.296521 0.169385 0.117970 0.152567 -0.154572 0.174301 0.204195 0.203253 0.173121 0.207643 0.170251 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.265496 -0.256447 -0.249294 -0.235012 -0.217575 0.071010 0.076933 0.078731 0.083578 0.088068 1.106202 1.168478 1.238309 1.169952 1.528360 0.112605 0.103431 0.105188 0.114224 0.111584 8.505408849092D+02 -14.8535 -10.7472 -2.3841 18.4882 -201.6981 -167.9338 -147.9875 -32.0119 -4.9745 0.2480 -29.1583 4.6060 24.5523 -32.0119 -4.9745 0.2480 -1420.7193 -1082.5101 -63.2960 -455.8807 -459.4045 -46.9010 -408.5191 -350.8825 -11.2661 13.4694 -11484.1836 -7977.3433 -2774.1001 -2811.8551 -376.4922 -2520.9585 714.3679 -241.9589 678.3579 -3207.1739 -2320.6144 -1828.1985 242.8590 -7.0155 -836.6925 0 -854.3964894 6.92E-9 6.973E-6 -21.6785022,3.4244647,18.2540375,-23.8000407,-3.6983952,0.1843997 C01 [X(C20H21B1N1)] -0.7706647 0.3281934 -0.7128429 -0.000001873 0.000006254 0.000005015 -0.000003078 0.000005787 0.000005983 -0.000000721 0.000003916 0.000000955 0.000001095 0.000002316 -0.000002559 0.000000368 0.000003390 -0.000001284 -0.000001911 0.000006619 0.000004285 -0.000004363 0.000008938 0.000010386 -0.000003702 0.000007258 0.000008461 0.000001649 0.000002765 -0.000003959 -0.000001794 0.000006772 0.000004382 0.000002279 0.000000990 -0.000007500 0.000000648 0.000001742 0.000000438 -0.000002703 0.000003191 0.000004470 -0.000003179 0.000000563 0.000008486 -0.000002058 0.000008681 0.000004612 -0.000004638 0.000001279 0.000012789 -0.000004237 0.000010351 0.000008777 -0.000004982 0.000006472 0.000012771 -0.000006603 -0.000001449 0.000015916 -0.000003764 0.000014367 0.000009054 0.000000686 -0.000004532 -0.000001740 0.000001989 -0.000010147 0.000001350 0.000001759 -0.000006168 -0.000004836 0.000000073 -0.000014070 -0.000000550 0.000002584 -0.000012083 -0.000006306 0.000002015 -0.000015940 -0.000004088 -0.000000410 -0.000017087 0.000001473 0.000003762 -0.000013574 -0.000009094 0.000004590 -0.000003330 -0.000009776 0.000004803 -0.000000740 -0.000011726 0.000005345 -0.000005660 -0.000012948 0.000001773 -0.000005511 -0.000007697 0.000004224 0.000004126 -0.000011086 0.000005856 0.000001870 -0.000014293 0.000005402 0.000006983 -0.000012646 0.000003626 0.000007190 -0.000010175 0.000002031 0.000004003 -0.000004257 0.000002122 -0.000020412 -0.000004758 -0.000000562 -0.000006929 0.000002895 0.000002720 -0.000003471 -0.000007174 -0.000003355 -0.000004141 0.000008582 -0.000000691 0.000011598 0.000001224 -0.000006775 0.000007822 0.000016151 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:43nC3C3C3C3C3C3HHHHNB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s12;s26;s22;s23;s14;s15;s18;/rC:-.3874,.7633,.7135;.9349,1.1221,.9774;1.4932,2.3508,.605;.614,3.254,-.0456;-.7096,2.8978,-.3213;-1.2147,1.6545,.0493;-.7571,-.2132,1.0126;1.5742,.3957,1.4704;-1.3623,3.5999,-.8298;-2.2447,1.3963,-.1781;1.0996,4.5316,-.4517;3.0936,2.6629,.8096;3.8511,1.3995,1.5222;4.4047,.3283,.8056;3.9447,1.3108,2.9196;5.0019,-.7628,1.4328;4.5377,.2284,3.5648;5.0706,-.821,2.8215;5.4176,-1.57,.8357;4.5862,.2025,4.6502;3.7879,3.0181,-.6223;3.403,2.4046,-1.8242;4.8439,3.9348,-.7147;4.02,2.6885,-3.039;5.4713,4.2349,-1.9214;5.0609,3.6118,-3.0965;3.6858,2.1929,-3.9468;6.282,4.9585,-1.9473;.5027,5.1249,-1.6229;-.5057,5.5489,-1.4497;1.1442,5.9412,-1.9698;.4336,4.3848,-2.4231;1.2665,5.4895,.6216;1.901,6.3158,.2829;.2983,5.9111,.954;1.7545,5.013,1.4695;3.2493,3.6234,1.5641;5.5431,3.8423,-4.0417;2.5777,1.6959,-1.8075;5.1753,4.4348,.1926;4.3695,.3504,-.2806;3.5337,2.1204,3.5185;5.5364,-1.6677,3.3163; Gaussian 16 GINC-IRENE3546 ZOUBRITL Me_Ph-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:43nC3C3C3C3C3C3HHHHNB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s12;s26;s22;s23;s14;s15;s18;/rC:-.3874,.7633,.7135;.9349,1.1221,.9774;1.4932,2.3508,.605;.614,3.254,-.0456;-.7096,2.8978,-.3213;-1.2147,1.6545,.0493;-.7571,-.2132,1.0126;1.5742,.3957,1.4704;-1.3623,3.5999,-.8298;-2.2447,1.3963,-.1781;1.0996,4.5316,-.4517;3.0936,2.6629,.8096;3.8511,1.3995,1.5221;4.4047,.3283,.8056;3.9447,1.3108,2.9196;5.0019,-.7628,1.4328;4.5377,.2284,3.5648;5.0706,-.821,2.8215;5.4176,-1.57,.8357;4.5862,.2025,4.6502;3.7879,3.0181,-.6223;3.403,2.4046,-1.8242;4.8439,3.9348,-.7147;4.02,2.6885,-3.039;5.4713,4.235,-1.9214;5.0609,3.6118,-3.0965;3.6858,2.1929,-3.9468;6.282,4.9585,-1.9473;.5027,5.1249,-1.6229;-.5057,5.5489,-1.4497;1.1442,5.9412,-1.9698;.4336,4.3848,-2.4231;1.2665,5.4895,.6216;1.901,6.3158,.2829;.2983,5.9111,.954;1.7545,5.013,1.4695;3.2493,3.6234,1.5641;5.5431,3.8423,-4.0417;2.5777,1.6959,-1.8075;5.1753,4.4348,.1926;4.3695,.3504,-.2806;3.5337,2.1204,3.5185;5.5364,-1.6677,3.3163; Me_Ph-H- 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 13 21 37 14 15 16 41 17 42 18 19 18 20 43 22 23 24 39 25 40 26 27 26 28 38 30 31 32 34 35 36 1.3952 1.3856 1.0862 1.4 1.086 1.4184 1.6434 1.3982 1.4258 1.3922 1.0851 1.0859 1.4423 1.4482 1.6363 1.6305 1.2313 1.4026 1.4034 1.393 1.087 1.3926 1.0877 1.3916 1.0867 1.3921 1.0868 1.0857 1.4033 1.4015 1.3918 1.088 1.3928 1.0877 1.3926 1.0869 1.392 1.0869 1.0858 1.1075 1.0946 1.0922 1.0955 1.1071 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 29 3 3 3 13 13 21 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 33 13 21 37 21 37 37 14 15 15 16 41 41 17 42 42 18 19 19 18 20 20 17 43 43 22 23 23 24 39 39 25 40 40 26 27 27 26 28 28 25 38 38 30 31 32 31 32 32 34 35 36 35 36 36 119.4122 120.1143 120.4655 123.5957 118.1429 118.2313 115.7002 121.4602 122.6703 120.999 119.3471 119.6368 121.227 119.8029 118.9696 119.0374 120.9149 120.047 117.3181 114.89 112.1724 111.0008 110.2877 110.3361 110.7076 106.0754 108.3199 123.3574 120.8837 115.7293 122.5051 118.8263 118.6683 122.6049 118.4269 118.968 120.2141 119.8958 119.8899 120.1014 120.0148 119.8838 118.8431 120.5706 120.5855 122.6911 121.4186 115.8613 122.4654 118.6697 118.8527 122.5134 118.3734 119.1106 120.1758 119.9738 119.8496 120.1437 120.0023 119.8539 118.838 120.5704 120.5915 114.0384 108.7558 110.025 107.3167 108.4435 108.0741 109.6689 111.939 109.8452 108.1874 108.1441 108.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 33 33 33 4 4 4 29 29 29 3 3 21 21 37 37 3 3 13 13 37 37 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 39 39 21 21 40 40 22 22 27 27 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 29 29 29 29 29 29 33 33 33 33 33 33 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 37 13 21 37 6 9 6 9 29 33 29 33 1 10 1 10 30 31 32 30 31 32 34 35 36 34 35 36 14 15 14 15 14 15 22 23 22 23 22 23 16 41 16 41 17 42 17 42 18 19 18 19 18 20 18 20 17 43 17 43 16 43 16 43 24 39 24 39 25 40 25 40 26 27 26 27 26 28 26 28 25 38 25 38 24 38 24 38 -0.0856 -178.0541 178.8956 0.9271 -0.9642 179.3339 -179.9418 0.3563 1.4782 -173.9132 179.445 4.0536 -1.8678 179.6394 173.4621 -5.0308 -1.9415 121.1321 -119.238 -177.0075 -53.934 65.6959 0.9237 -179.3245 179.4122 -0.8359 149.3177 -75.6163 -29.196 105.8701 0.5515 -179.7439 -179.2023 0.5022 75.837 -164.45 -46.254 -60.3862 59.3268 177.5227 163.6207 -76.2922 44.897 -59.038 61.0491 -177.7617 88.4398 -89.4964 -34.3916 147.6722 -151.6908 30.3729 -35.3287 146.7108 87.9158 -90.0447 -156.172 25.8675 -177.552 2.6201 0.482 -179.346 177.5997 -2.2093 -0.4868 179.7041 -0.1499 179.9881 179.6783 -0.1837 0.1588 -179.9158 179.9669 -0.1077 -0.2052 -179.8867 179.6568 -0.0246 0.2008 179.8822 -179.7246 -0.0433 -178.4569 2.83 -0.391 -179.1042 178.6707 -1.9329 0.5781 179.9746 -0.0241 -179.6908 178.6868 -0.98 -0.3506 179.5401 -179.7427 0.1479 0.2752 -179.6474 179.9424 0.0198 -0.0945 179.8282 -179.9853 -0.0627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00386 0.00405 0.00559 0.00752 0.00832 0.01182 0.01357 0.01420 0.01707 0.01716 0.01718 0.01746 0.01752 0.01760 0.02036 0.02132 0.02156 0.02231 0.02353 0.02385 0.02456 0.02488 0.02500 0.02513 0.02556 0.02687 0.02732 0.02744 0.02814 0.02946 0.02997 0.03013 0.03192 0.04922 0.05113 0.05453 0.06147 0.06188 0.06298 0.06351 0.10729 0.10751 0.10984 0.11361 0.11394 0.11805 0.12049 0.12081 0.12128 0.12190 0.12195 0.12654 0.12702 0.12800 0.12816 0.13294 0.14269 0.14739 0.16363 0.16501 0.16840 0.17129 0.17540 0.17817 0.18062 0.18534 0.18610 0.19074 0.19241 0.19367 0.19392 0.19452 0.19727 0.19860 0.20007 0.21564 0.22602 0.23934 0.24612 0.25202 0.27988 0.28596 0.29052 0.29906 0.30169 0.33217 0.33459 0.33951 0.34323 0.34979 0.34996 0.35239 0.35285 0.35358 0.35410 0.35470 0.35479 0.35597 0.35649 0.35760 0.35766 0.35780 0.35832 0.37049 0.38349 0.39065 0.41076 0.41180 0.41338 0.41638 0.41835 0.44841 0.46870 0.47012 0.47066 0.47104 0.47125 0.48147 0.50736 0.50863 0.50991 0.61747 Angle between quadratic step and forces= 71.42 degrees. 1 2 0.00058262 0.00000013 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.63662 2.61845 2.05255 2.64562 2.05233 2.68042 3.10555 2.64218 2.69436 2.63097 2.05055 2.05211 2.72546 2.73676 3.09223 3.08112 2.32689 2.65060 2.65208 2.63240 2.05419 2.63170 2.05548 2.62978 2.05361 2.63070 2.05371 2.05168 2.65178 2.64844 2.63021 2.05594 2.63194 2.05543 2.63158 2.05394 2.63042 2.05398 2.05192 2.09296 2.06857 2.06392 2.07011 2.09216 2.05640 2.08414 2.09639 2.10252 2.15715 2.06198 2.06353 2.01935 2.11988 2.14100 2.11183 2.08300 2.08806 2.11581 2.09095 2.07641 2.07759 2.11036 2.09522 2.04759 2.00521 1.95778 1.93733 1.92488 1.92573 1.93221 1.85137 1.89054 2.15299 2.10982 2.01986 2.13812 2.07391 2.07115 2.13986 2.06694 2.07638 2.09813 2.09258 2.09247 2.09616 2.09465 2.09237 2.07420 2.10435 2.10461 2.14136 2.11915 2.02216 2.13742 2.07118 2.07437 2.13826 2.06600 2.07887 2.09746 2.09394 2.09177 2.09690 2.09444 2.09184 2.07411 2.10435 2.10472 1.99035 1.89815 1.92030 1.87303 1.89270 1.88625 1.91408 1.95370 1.91716 1.88823 1.88747 1.90181 -0.00149 -3.10763 3.12232 0.01618 -0.01683 3.12997 -3.14058 0.00622 0.02580 -3.03536 3.13191 0.07075 -0.03260 3.13530 3.02748 -0.08780 -0.03388 2.11415 -2.08110 -3.08936 -0.94133 1.14661 0.01612 -3.12980 3.13133 -0.01459 2.60609 -1.31975 -0.50957 1.84778 0.00963 -3.13712 -3.12767 0.00877 1.32361 -2.87019 -0.80728 -1.05394 1.03545 3.09836 2.85572 -1.33155 0.78360 -1.03041 1.06551 -3.10253 1.54357 -1.56201 -0.60025 2.57737 -2.64750 0.53011 -0.61660 2.56059 1.53442 -1.57158 -2.72571 0.45147 -3.09887 0.04573 0.00841 -3.13018 3.09970 -0.03856 -0.00850 3.13643 -0.00262 3.14138 3.13598 -0.00321 0.00277 -3.14012 3.14102 -0.00188 -0.00358 -3.13961 3.13560 -0.00043 0.00351 3.13954 -3.13679 -0.00076 -3.11466 0.04939 -0.00682 -3.12596 3.11839 -0.03373 0.01009 3.14115 -0.00042 -3.13620 3.11867 -0.01710 -0.00612 3.13357 -3.13710 0.00258 0.00480 -3.13544 3.14059 0.00034 -0.00165 3.13859 -3.14134 -0.00109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00001 0.00004 0.00015 0.00013 0.00016 0.00006 0.00006 0.00007 -0.00004 -0.00005 -0.00003 0.00067 0.00054 0.00066 0.00053 0.00067 0.00054 -0.00048 -0.00043 -0.00046 -0.00041 -0.00048 -0.00044 -0.00019 -0.00017 -0.00007 -0.00005 0.00017 0.00015 0.00005 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00006 0.00002 0.00005 0.00001 -0.00008 -0.00004 -0.00003 0.00002 0.00007 0.00001 0.00002 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00007 0.00005 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00007 0.00002 0.00007 0.00003 -0.00028 -0.00024 -0.00025 -0.00029 -0.00025 -0.00026 -0.00004 -0.00005 0.00001 -0.00001 0.00020 0.00007 0.00016 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00015 0.00013 0.00016 0.00006 0.00006 0.00007 -0.00004 -0.00005 -0.00003 0.00067 0.00054 0.00066 0.00053 0.00067 0.00054 -0.00048 -0.00043 -0.00046 -0.00041 -0.00048 -0.00044 -0.00019 -0.00017 -0.00007 -0.00005 0.00017 0.00015 0.00005 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00006 0.00002 0.00005 0.00001 -0.00008 -0.00004 -0.00003 0.00002 0.00007 0.00001 0.00002 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 2.63662 2.61845 2.05255 2.64562 2.05233 2.68042 3.10556 2.64218 2.69437 2.63097 2.05055 2.05211 2.72548 2.73677 3.09224 3.08112 2.32688 2.65059 2.65209 2.63241 2.05419 2.63169 2.05549 2.62977 2.05361 2.63070 2.05371 2.05168 2.65178 2.64844 2.63021 2.05594 2.63194 2.05543 2.63158 2.05394 2.63042 2.05398 2.05192 2.09296 2.06857 2.06392 2.07011 2.09216 2.05639 2.08413 2.09639 2.10252 2.15716 2.06199 2.06351 2.01935 2.11984 2.14104 2.11183 2.08301 2.08805 2.11581 2.09096 2.07641 2.07760 2.11037 2.09521 2.04758 2.00518 1.95772 1.93733 1.92488 1.92574 1.93224 1.85134 1.89053 2.15304 2.10978 2.01985 2.13812 2.07392 2.07114 2.13986 2.06693 2.07638 2.09813 2.09257 2.09247 2.09617 2.09465 2.09237 2.07420 2.10436 2.10462 2.14132 2.11919 2.02216 2.13743 2.07117 2.07437 2.13825 2.06601 2.07887 2.09746 2.09394 2.09177 2.09691 2.09443 2.09184 2.07411 2.10435 2.10472 1.99033 1.89815 1.92033 1.87303 1.89268 1.88626 1.91408 1.95370 1.91716 1.88823 1.88747 1.90182 -0.00154 -3.10767 3.12232 0.01618 -0.01676 3.13002 -3.14055 0.00622 0.02577 -3.03539 3.13188 0.07071 -0.03253 3.13532 3.02756 -0.08778 -0.03416 2.11391 -2.08135 -3.08965 -0.94158 1.14635 0.01608 -3.12986 3.13134 -0.01460 2.60629 -1.31968 -0.50941 1.84781 0.00960 -3.13713 -3.12769 0.00877 1.32363 -2.87018 -0.80725 -1.05379 1.03558 3.09851 2.85578 -1.33150 0.78367 -1.03045 1.06546 -3.10256 1.54424 -1.56146 -0.59959 2.57789 -2.64683 0.53065 -0.61708 2.56015 1.53396 -1.57199 -2.72620 0.45104 -3.09906 0.04556 0.00834 -3.13022 3.09987 -0.03841 -0.00845 3.13646 -0.00260 3.14141 3.13597 -0.00320 0.00280 -3.14015 3.14106 -0.00189 -0.00352 -3.13960 3.13565 -0.00042 0.00343 3.13950 -3.13681 -0.00074 -3.11459 0.04940 -0.00680 -3.12599 3.11834 -0.03377 0.01008 3.14116 -0.00043 -3.13623 3.11872 -0.01708 -0.00614 3.13357 -3.13714 0.00257 0.00479 -3.13544 3.14059 0.00036 -0.00162 3.13861 -3.14133 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002348 0.000583 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.011260e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 13 21 37 14 15 16 41 17 42 18 19 18 20 43 22 23 24 39 25 40 26 27 26 28 38 30 31 32 34 35 36 1.3952 1.3856 1.0862 1.4 1.086 1.4184 1.6434 1.3982 1.4258 1.3922 1.0851 1.0859 1.4423 1.4482 1.6363 1.6305 1.2313 1.4026 1.4034 1.393 1.087 1.3926 1.0877 1.3916 1.0867 1.3921 1.0868 1.0857 1.4033 1.4015 1.3918 1.088 1.3928 1.0877 1.3926 1.0869 1.392 1.0869 1.0858 1.1075 1.0946 1.0922 1.0955 1.1071 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 29 3 3 3 13 13 21 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 33 13 21 37 21 37 37 14 15 15 16 41 41 17 42 42 18 19 19 18 20 20 17 43 43 22 23 23 24 39 39 25 40 40 26 27 27 26 28 28 25 38 38 30 31 32 31 32 32 34 35 36 35 36 36 119.4122 120.1143 120.4655 123.5957 118.1429 118.2313 115.7002 121.4602 122.6703 120.999 119.3471 119.6368 121.227 119.8029 118.9696 119.0374 120.9149 120.047 117.3181 114.89 112.1724 111.0008 110.2877 110.3361 110.7076 106.0754 108.3199 123.3574 120.8837 115.7293 122.5051 118.8263 118.6683 122.6049 118.4269 118.968 120.2141 119.8958 119.8899 120.1014 120.0148 119.8838 118.8431 120.5706 120.5855 122.6911 121.4186 115.8613 122.4654 118.6697 118.8527 122.5134 118.3734 119.1106 120.1758 119.9738 119.8496 120.1437 120.0023 119.8539 118.838 120.5704 120.5915 114.0384 108.7558 110.025 107.3167 108.4435 108.0741 109.6689 111.939 109.8452 108.1874 108.1441 108.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 33 33 33 4 4 4 29 29 29 3 3 21 21 37 37 3 3 13 13 37 37 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 39 39 21 21 40 40 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 29 29 29 29 29 29 33 33 33 33 33 33 13 13 13 13 13 13 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 37 13 21 37 6 9 6 9 29 33 29 33 1 10 1 10 30 31 32 30 31 32 34 35 36 34 35 36 14 15 14 15 14 15 22 23 22 23 22 23 16 41 16 41 17 42 17 42 18 19 18 19 18 20 18 20 17 43 17 43 16 43 16 43 24 39 24 39 25 40 25 40 26 27 26 27 26 28 26 28 25 38 25 38 24 38 24 -0.0856 -178.0541 178.8956 0.9271 -0.9642 179.3339 -179.9418 0.3563 1.4782 -173.9132 179.445 4.0536 -1.8678 179.6394 173.4621 -5.0308 -1.9415 121.1321 -119.238 -177.0075 -53.934 65.6959 0.9237 -179.3245 179.4122 -0.8359 149.3177 -75.6163 -29.196 105.8701 0.5515 -179.7439 -179.2023 0.5022 75.837 -164.45 -46.254 -60.3862 59.3268 177.5227 163.6207 -76.2922 44.897 -59.038 61.0491 -177.7617 88.4398 -89.4964 -34.3916 147.6722 -151.6908 30.3729 -35.3287 146.7108 87.9158 -90.0447 -156.172 25.8675 -177.552 2.6201 0.482 -179.346 177.5997 -2.2093 -0.4868 179.7041 -0.1499 179.9881 179.6783 -0.1837 0.1588 -179.9158 179.9669 -0.1077 -0.2052 -179.8867 179.6568 -0.0246 0.2008 179.8822 -179.7246 -0.0433 -178.4569 2.83 -0.391 -179.1042 178.6707 -1.9329 0.5781 179.9746 -0.0241 -179.6908 178.6868 -0.98 -0.3506 179.5401 -179.7427 0.1479 0.2752 -179.6474 179.9424 0.0198 -0.0945 179.8282 -179.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.395241 0.000000 2.463411 1.400004 0.000000 2.789732 2.386260 1.418416 0.000000 2.393958 2.746658 2.451451 1.398183 0.000000 1.385623 2.401140 2.850663 2.431388 1.392249 0.000000 1.086164 2.155724 3.435709 3.875742 3.385323 2.150779 0.000000 2.134394 1.086045 2.139618 3.374907 3.832330 3.373728 2.452572 0.000000 3.373248 3.831754 3.431127 2.154182 1.085107 2.139919 4.277961 4.917408 0.000000 2.155296 3.394096 3.936490 3.411876 2.152122 1.085927 2.494252 4.278134 2.461584 0.000000 4.215284 3.700476 2.455017 1.425792 2.441186 3.726198 5.301370 4.585299 2.659315 4.592301 0.000000 3.966731 2.657496 1.643387 2.688717 3.974783 4.489618 4.810527 2.808120 4.839519 5.574712 3.009791 0.000000 4.361506 2.979559 2.702923 4.046648 5.142295 5.281692 4.908693 2.488855 6.128018 6.328414 4.612622 1.636338 0.000000 4.812650 3.563629 3.550754 4.863480 5.833423 5.823119 5.194231 2.908335 6.829083 6.806069 5.492871 2.677511 1.402638 0.000000 4.892169 3.587039 3.528311 4.864335 5.889393 5.914069 5.297738 2.925233 6.889284 6.921815 5.461987 2.646646 1.403420 2.376153 0.000000 5.647192 4.505697 4.763514 6.129739 7.007057 6.812052 5.800409 3.618428 8.040887 7.731102 6.841714 3.970503 2.451082 1.393007 2.761927 0.000000 5.715976 4.524814 4.747011 6.130598 7.054234 6.890782 5.894386 3.632785 8.092560 7.834172 6.816845 3.950081 2.452611 2.764241 1.392634 2.396599 0.000000 6.061623 4.927578 5.269859 6.684835 7.557669 7.301969 6.132183 3.940939 8.617368 8.211441 7.425115 4.482589 2.847128 2.414154 2.412885 1.391618 1.392104 0.000000 6.257524 5.230919 5.552228 6.864541 7.670925 7.416426 6.324428 4.363334 8.687289 8.278700 7.584941 4.828947 3.426838 2.151856 3.848579 1.086725 3.384826 2.150544 0.000000 6.367751 5.259979 5.526793 6.865851 7.747665 7.544995 6.477320 4.384144 8.772517 8.449764 7.544913 4.799109 3.428968 3.850953 2.152828 3.384757 1.086775 2.150958 4.287655 0.000000 4.929627 3.780664 2.686495 3.234414 4.509146 5.228415 5.811291 4.019587 5.187064 6.262530 3.089678 1.630461 2.687526 3.107195 3.935092 4.471311 5.086916 5.314526 5.082622 6.030288 0.000000 4.847717 3.947789 3.090517 3.415138 4.406289 5.039412 5.675049 4.270182 5.012538 5.968433 3.422461 2.664402 3.522643 3.497164 4.898332 4.816281 5.921540 5.896411 5.189508 6.940233 1.403259 0.000000 6.282125 5.104451 3.934275 4.336289 5.663223 6.518506 7.180636 5.290726 6.216322 7.548558 3.800664 2.646687 3.523867 3.938470 4.571972 5.167628 5.669725 5.930795 5.747749 6.540580 1.401494 2.376765 0.000000 6.100255 5.301265 4.447271 4.569617 5.458886 6.165193 6.903358 5.619095 5.889054 7.007228 4.315096 3.958610 4.742852 4.527665 6.116336 5.733456 7.066180 6.911298 5.924662 8.100935 2.450142 1.391845 2.763088 0.000000 7.301992 6.218673 5.075268 5.298491 6.523173 7.432704 8.196786 6.436769 6.949295 8.404361 4.621633 3.947535 4.745892 4.882243 5.858092 6.037242 6.857316 6.943956 6.426702 7.760826 2.449958 2.763628 1.392760 2.397228 0.000000 7.232853 6.310271 5.293429 5.404740 6.442887 7.287729 8.084843 6.584644 6.811472 8.172976 4.851097 4.475286 5.262158 5.141830 6.537178 6.297196 7.489610 7.394077 6.514642 8.477040 2.845151 2.413507 2.413379 1.392570 1.391956 0.000000 6.352357 5.741204 5.054833 5.077494 5.741125 6.346137 7.079794 6.085603 6.097423 7.071610 4.936938 4.816043 5.528653 5.155438 6.927677 6.277553 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2.486025 6.366109 6.896355 6.936679 7.852786 7.891745 8.320054 8.430961 8.495168 9.791488 10.549955 10.253248 9.778165 8.758985 9.281930 9.510928 7.895938 6.024694 9.192458 6.805970 6.865064 4.286318 4.289786 0.000000 0.3405417 0.2556470 0.1797996 1 -854.396489423 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 1.39D+02 2.68D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 1.42D+01 3.57D-01. 129 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 4.19D-01 5.06D-02. 129 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 4.20D-03 5.93D-03. 129 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 4.35D-05 4.24D-04. 129 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 3.26D-07 3.88D-05. 129 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 2.37D-09 2.69D-06. 66 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 1.71D-11 2.21D-07. 3 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 1.16D-13 2.10D-08. 3 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 8.17D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 975 with 132 vectors. Isotropic polarizability for W= 0.000000 305.54 Bohr**3. 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-0.05127 0.00601 0.00729 0.01096 0.27360 0.49966 0.05431 -0.04876 0.01040 0.00948 0.00435 1.10437 0.88490 0.21381 0.21895 0.20264 0.73840 0.51006 0.51883 0.48908 0.49211 0.31480 0.34231 0.22575 0.07471 -0.00493 0.02135 -0.04915 0.01667 0.01100 0.01694 0.00910 0.01529 0.27224 0.48812 0.09527 0.00391 0.01151 0.00569 0.00360 0.27349 0.48348 0.06404 0.01533 0.00745 0.00911 0.00453 0.27345 0.47624 0.04851 0.00085 0.00478 0.00843 0.00803 1.10438 0.88486 0.21905 0.20750 0.20851 0.74016 0.51862 0.49800 0.50017 0.48593 0.33041 0.28181 0.26631 -0.00742 0.04145 -0.03072 -0.02026 0.01064 0.01448 0.01764 0.00709 0.01794 0.27364 0.48791 0.06707 -0.01904 0.00779 0.00876 0.00449 0.27190 0.49010 0.09955 0.00002 0.01066 0.00517 0.00464 0.27216 0.45988 0.05862 0.03322 0.00768 0.00660 0.00928 0.26313 0.53026 0.39802 -0.04842 0.00221 0.00543 0.00393 0.27348 0.49969 0.05488 -0.02692 0.00713 0.00589 0.01155 0.27396 0.48620 0.04817 -0.03686 0.01093 0.00915 0.00426 0.27399 0.49385 0.06105 -0.05632 0.00559 0.00699 0.01159 0.27375 0.48775 0.05557 -0.01506 0.00544 0.00457 0.01486 0.27390 0.49386 0.05862 -0.05814 0.00696 0.01041 0.00676 0.27343 0.49960 0.05340 -0.02123 0.00770 0.01059 0.00626 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 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.304135 0.056994 -0.499922 -0.648022 0.032611 -0.416707 0.183313 0.209792 0.135359 0.192996 0.516582 -0.080209 -0.155482 -0.165977 -0.001918 -0.142389 -0.359593 -0.544034 0.204806 0.201330 0.589218 -0.263292 -0.294761 -0.174992 -0.377197 -0.487176 0.199298 0.196973 -0.366971 0.119647 0.142567 0.179702 -0.296521 0.169385 0.117970 0.152567 -0.154572 0.174301 0.204195 0.203253 0.173121 0.207643 0.170251 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 17 18 21 22 23 24 25 26 29 33 C C C C C C N B C C C C C C C C C C C C C C -0.120822 0.266786 -0.499922 -0.648022 0.167970 -0.223711 0.516582 -0.234781 -0.155482 0.007144 0.205724 0.062418 -0.158263 -0.373784 0.589218 -0.059097 -0.091509 0.024306 -0.180224 -0.312875 0.074944 0.143401 -1.00000 302.960 0.454 310.334 5.097 -36.309 303.325 276.853 8.760 297.101 6.898 -12.443 294.877 -20.2226 0.0004 0.0005 0.0006 11.1818 19.4491 28.1625 34.7571 49.7046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3308 32.8563 49.1529 51.7334 60.4543 70.5440 91.2111 123.5917 162.1041 204.4169 220.7344 232.4147 244.2415 258.5342 271.1289 296.2397 313.6830 341.7202 385.4227 408.4353 415.9626 463.7714 477.7225 494.9242 504.7022 553.4535 584.1773 605.0451 612.0821 636.1299 638.4072 648.5189 717.7859 721.0603 723.7582 744.1536 755.6597 777.0629 787.7212 813.4515 820.5470 831.4019 869.8550 880.9180 893.3763 934.6167 935.6746 965.1426 993.7390 998.9637 1000.1563 1005.0898 1005.6487 1015.0275 1018.8133 1019.8021 1057.6637 1058.9740 1062.0487 1074.2364 1084.3006 1088.4175 1101.0875 1105.6367 1119.5849 1125.8119 1153.7528 1171.5457 1172.8519 1174.4629 1180.9131 1181.5095 1189.6782 1194.7803 1212.8563 1217.9649 1260.8930 1304.8396 1310.3618 1314.1110 1327.1812 1354.1316 1357.9796 1365.4499 1441.3409 1464.9762 1466.6993 1468.7006 1477.0937 1480.5063 1493.2049 1501.6575 1518.9380 1522.2350 1522.8075 1529.7524 1628.8155 1631.0885 1631.7762 1648.9914 1652.9296 1655.4938 2334.4893 2905.7114 2914.9407 3057.2787 3059.4435 3119.0275 3142.6363 3144.2199 3150.3965 3153.5602 3158.9960 3159.0664 3163.4461 3165.1080 3170.3752 3172.8930 3174.1951 3185.8481 3187.9506 3188.3223 3195.2891 3.8395 3.8769 4.6612 4.2331 3.9664 4.3498 3.1555 3.4638 3.3690 4.1594 4.4822 4.2350 2.0029 2.0741 4.1838 2.3660 1.0683 3.3595 2.8264 2.8862 2.8328 3.7167 3.8076 3.5231 4.0566 3.7274 3.2424 5.0281 4.6428 5.8688 6.3640 5.2630 2.7814 1.5960 1.5158 2.9766 1.9392 2.4550 2.5884 3.0448 3.1311 3.1707 1.2580 1.2591 1.5607 1.4390 1.4586 1.3905 3.0921 1.3226 1.3840 1.2961 1.2995 1.3596 6.1307 5.3773 2.4211 2.2497 1.8642 1.4489 2.0872 1.5117 1.7108 1.4649 2.0528 1.2831 2.0044 1.1802 1.1865 1.8537 1.4172 1.9158 1.7248 1.6644 1.1607 1.2397 3.4915 3.4502 3.7672 4.0780 2.3196 1.4497 1.4148 2.7615 1.1619 1.3497 2.1666 2.1787 1.7588 1.0649 1.0519 1.1880 1.5654 2.1111 2.1490 1.3011 5.6045 5.5250 5.5000 5.5588 5.7360 5.7421 1.0827 1.0615 1.0612 1.0775 1.0712 1.1014 1.0856 1.0857 1.0847 1.0851 1.0846 1.0945 1.0905 1.0904 1.0936 1.0940 1.0893 1.0922 1.0985 1.0985 1.0964 0.0010 0.0025 0.0066 0.0067 0.0085 0.0128 0.0155 0.0312 0.0522 0.1024 0.1287 0.1348 0.0704 0.0817 0.1812 0.1223 0.0619 0.2311 0.2474 0.2837 0.2888 0.4710 0.5120 0.5085 0.6088 0.6727 0.6519 1.0845 1.0248 1.3992 1.5282 1.3041 0.8443 0.4889 0.4678 0.9712 0.6524 0.8734 0.9463 1.1870 1.2421 1.2913 0.5608 0.5757 0.7339 0.7406 0.7524 0.7632 1.7991 0.7777 0.8157 0.7714 0.7743 0.8253 3.7493 3.2949 1.5957 1.4864 1.2389 0.9851 1.4458 1.0551 1.2221 1.0551 1.5160 0.9582 1.5720 0.9544 0.9616 1.5065 1.1644 1.5757 1.4383 1.3999 1.0060 1.0835 3.2705 3.4610 3.8111 4.1492 2.4073 1.5662 1.5372 3.0335 1.4222 1.7067 2.7461 2.7690 2.2609 1.3752 1.3819 1.5784 2.1279 2.8822 2.9361 1.7939 8.7605 8.6604 8.6284 8.9057 9.2336 9.2721 3.4766 5.2805 5.3127 5.9340 5.9075 6.3131 6.3170 6.3241 6.3429 6.3578 6.3768 6.4358 6.4296 6.4361 6.4765 6.4889 6.4662 6.5316 6.5777 6.5790 6.5953 0.2014 0.2646 0.5362 0.1952 0.2175 0.9977 1.8153 1.1949 2.2897 1.2374 0.6284 0.0488 0.9786 1.2282 0.4037 4.6947 1.5297 0.7774 3.0960 0.0371 0.1447 0.7843 2.1065 6.7197 4.2389 14.6931 9.9205 10.2364 16.2859 1.3179 0.8237 3.6305 23.0504 73.4335 56.9507 27.6779 31.0046 20.7978 30.8418 2.0251 7.0970 1.0551 0.1393 0.0378 2.1506 1.8024 5.8378 4.6873 48.1646 1.0716 0.0143 0.7396 0.1316 0.5682 0.3862 0.7305 29.2400 38.1891 47.0538 29.5907 11.4452 8.4983 18.5567 7.5490 16.5365 11.4841 6.8018 1.6929 1.4340 9.8570 12.6329 18.3388 22.4250 40.9812 6.0138 8.6622 25.7793 16.6151 19.2429 4.6652 21.8859 0.3551 0.4632 55.4509 1.7942 15.8362 6.6702 5.0693 24.1912 9.3624 25.6577 20.9005 19.4003 7.8133 16.6086 50.4806 10.6772 1.5014 1.5773 44.8392 19.6536 10.6899 316.5847 133.0458 296.7478 77.6539 47.2310 30.8330 14.9908 15.5037 3.5467 2.1989 2.0135 4.2632 15.4205 20.5874 88.9820 90.9012 23.9049 49.4969 84.6037 42.8393 44.5530 0.01 -0.00 -0.07 0.01 -0.01 -0.07 0.00 0.01 -0.02 -0.00 0.03 0.02 -0.01 0.04 0.02 -0.00 0.03 -0.02 0.01 -0.01 -0.11 0.02 -0.03 -0.11 -0.01 0.06 0.05 -0.00 0.04 -0.02 -0.00 0.04 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