Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_tBu-DZ ES64L-G16RevC.01 23-Mar-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) 216.9888999999999 0 1 AuxInfo=1/0/N:22,23,24,35,36,37,13,17,1,6,2,5,3,4,21,34,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:46nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s12;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-.6373,.888,.7366;.7338,1.0635,.8599;1.3936,2.223,.4225;.5975,3.2877,-.0798;-.7885,3.1046,-.2051;-1.3904,1.9163,.1845;-1.1078,-.0335,1.0589;1.3337,.257,1.2698;-1.4108,3.902,-.5903;-2.4647,1.8084,.0762;1.1842,4.4836,-.4779;2.9484,2.101,.2937;2.0084,5.2429,.4436;2.2576,4.6406,1.3151;2.9404,5.5615,-.0323;1.4676,6.1326,.7981;.5183,5.3138,-1.4559;.1555,4.7095,-2.2894;-.3265,5.8841,-1.0371;1.2426,6.0287,-1.8527;3.7461,2.5075,-1.0922;4.4977,3.7988,-.8471;4.7066,1.3882,-1.4341;2.7236,2.6872,-2.1943;3.7879,4.6151,-.5708;5.2323,3.6692,-.0164;5.0531,4.1092,-1.7647;4.1506,.4325,-1.5886;5.268,1.6256,-2.3697;5.4431,1.2421,-.6078;3.2251,2.9645,-3.1527;2.1544,1.7401,-2.3544;2.0017,3.4956,-1.9265;3.7852,1.4017,1.5319;3.1051,1.7702,2.8335;3.7702,-.0986,1.3287;5.2042,1.9289,1.5043;3.0961,2.8786,2.9669;2.0511,1.4022,2.8389;3.643,1.3144,3.6994;4.2496,-.3638,.3559;4.3286,-.6107,2.149;2.7209,-.4798,1.3242;5.8057,1.4785,2.3303;5.6935,1.6769,.5329;5.209,3.0384,1.6283; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_tBu.log NProcShared=64 Mem=60GB Chk=Me_tBu-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_tBu-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 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3877 1.389 1.0837 1.4039 1.0856 1.4212 1.5649 1.4037 1.3902 1.3878 1.0824 1.0852 1.451 1.4454 1.65 1.65 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.5109 120.666 120.822 122.7597 119.0519 118.1296 117.7499 115.3564 125.86 119.1347 120.6203 120.2211 120.9926 120.2243 118.7704 120.684 120.1831 119.1141 120.5297 119.5718 113.0063 122.028 118.3692 119.3099 110.4281 111.1043 110.4055 108.3302 107.5891 108.8848 110.5948 113.1586 108.4389 108.7774 107.7822 107.9176 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -1.4928 -178.6497 178.1515 0.9947 -1.5257 -179.9346 178.8305 0.4217 4.4484 -164.6146 -178.3699 12.5671 -4.4102 177.365 163.3767 -14.8481 127.3978 -46.3406 -40.6452 145.6164 1.6198 -179.6936 179.8519 -1.4615 -56.4809 154.6122 125.3136 -23.5933 1.4331 179.8588 -177.2722 1.1535 13.1256 133.3559 -105.7307 163.9182 -75.8515 45.0619 -45.426 76.9003 -163.4078 163.4735 -74.2002 45.4917 107.8555 -132.1294 -12.1362 -78.4633 41.5519 161.5451 -34.8799 85.1353 -154.8715 151.2073 -88.7775 31.2157 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00280 0.00489 0.00526 0.00579 0.00589 0.00603 0.00906 0.01078 0.01415 0.01564 0.01852 0.02012 0.02105 0.02144 0.02165 0.02235 0.02246 0.02258 0.02368 0.02583 0.03568 0.04688 0.05260 0.05333 0.05387 0.05397 0.05452 0.05487 0.05561 0.05690 0.05729 0.05752 0.05780 0.05827 0.06023 0.06186 0.06331 0.06386 0.06937 0.07200 0.07234 0.07608 0.07728 0.10686 0.14653 0.14857 0.15161 0.15559 0.15712 0.15800 0.15905 0.15955 0.15970 0.15981 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16025 0.16037 0.16048 0.16158 0.16181 0.16188 0.16302 0.16318 0.16422 0.17360 0.17697 0.18378 0.20148 0.21311 0.21617 0.21982 0.22569 0.23067 0.24840 0.27791 0.28934 0.30509 0.30670 0.30873 0.30935 0.31007 0.31413 0.31733 0.31810 0.31866 0.31894 0.31902 0.31905 0.31907 0.31909 0.31919 0.31931 0.31944 0.31978 0.32019 0.32078 0.32237 0.32740 0.33461 0.33691 0.33734 0.34322 0.34387 0.34544 0.34656 0.34883 0.35393 0.35557 0.35921 0.37634 0.37936 0.39370 0.41930 0.44054 0.45659 0.46328 0.47174 0.47550 0.48621 0.57420 0.64086 0.70964 -5.22462464e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.63398 2.62108 2.05095 2.64433 2.05446 2.66992 2.99473 2.64369 2.68508 2.63188 2.04867 2.05192 2.74847 2.74019 3.05651 3.06255 2.06200 2.06690 2.08368 2.06466 2.08578 2.06698 2.92625 2.91615 2.91344 2.06490 2.06556 2.07481 2.07035 2.07392 2.06550 2.07450 2.06982 2.06534 2.91635 2.93274 2.91303 2.06868 2.06542 2.07382 2.06200 2.07380 2.06879 2.07392 2.06470 2.07105 2.07737 2.09835 2.10746 2.13751 2.06326 2.08197 2.05500 2.04837 2.17669 2.09023 2.07837 2.11400 2.11222 2.09695 2.07402 2.09366 2.10323 2.08625 2.02261 2.04063 1.94850 2.05048 2.04932 2.17973 1.93956 1.90805 1.96553 1.86816 1.88507 1.89440 1.91965 1.98436 1.89654 1.89474 1.88622 1.87966 1.91591 1.97153 1.94575 1.88777 1.87090 1.86813 1.93240 1.97083 1.90389 1.89721 1.88148 1.87516 1.95138 1.90980 1.97124 1.87078 1.88566 1.87061 1.92209 1.94971 1.94207 1.88148 1.88461 1.88146 1.96581 1.88371 1.99070 1.85960 1.87582 1.88223 1.96039 1.95173 1.91952 1.87145 1.87378 1.88347 1.96869 1.90134 1.96097 1.87731 1.88593 1.86501 1.91545 1.96807 1.95205 1.87393 1.86993 1.88014 -0.02246 -3.13158 3.11881 0.00970 0.00051 -3.13119 -3.14077 0.01072 0.02303 -3.03768 3.13181 0.07110 -0.00209 -3.10761 3.05211 -0.05341 1.84472 -1.20956 -1.20978 2.01913 -0.01914 3.12303 3.08562 -0.05539 -1.09545 2.83291 2.08273 -0.27210 0.02004 -3.13134 -3.12212 0.00968 0.92672 2.98497 -1.19093 -2.96157 -0.90333 1.20396 -0.84895 1.27988 -2.91050 3.04769 -1.10666 0.98615 1.86022 -2.31462 -0.21018 -1.37588 0.73246 2.83690 -0.35527 1.69263 -2.49945 2.88077 -1.35451 0.73660 -1.10946 1.02245 3.10601 3.01552 -1.13575 0.94781 1.00658 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0.00001 0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00014 0.00010 0.00011 0.00011 0.00007 0.00008 0.00010 0.00007 0.00007 0.00009 0.00008 0.00008 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00004 0.00004 0.00003 0.00011 0.00011 0.00010 0.00009 0.00009 0.00009 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00006 0.00006 0.00002 -0.00001 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-0.00006 -0.00001 -0.00010 -0.00008 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00004 -0.00000 -0.00002 -0.00002 0.00019 0.00017 0.00019 0.00016 0.00014 0.00016 0.00013 0.00012 0.00014 -0.00001 -0.00001 -0.00002 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 -0.00011 -0.00009 -0.00010 -0.00011 -0.00009 -0.00009 -0.00013 -0.00011 -0.00011 -0.00034 -0.00031 -0.00033 -0.00033 -0.00030 -0.00032 -0.00036 -0.00033 -0.00035 0.00008 0.00011 0.00010 0.00008 0.00011 0.00009 0.00011 0.00014 0.00013 2.63398 2.62107 2.05095 2.64434 2.05446 2.66991 2.99474 2.64368 2.68509 2.63188 2.04867 2.05192 2.74846 2.74018 3.05651 3.06255 2.06201 2.06690 2.08367 2.06466 2.08578 2.06699 2.92628 2.91615 2.91345 2.06490 2.06555 2.07481 2.07035 2.07392 2.06550 2.07450 2.06982 2.06533 2.91637 2.93272 2.91304 2.06868 2.06542 2.07382 2.06200 2.07380 2.06879 2.07391 2.06469 2.07105 2.07738 2.09836 2.10744 2.13749 2.06327 2.08197 2.05499 2.04831 2.17675 2.09025 2.07836 2.11400 2.11221 2.09695 2.07403 2.09366 2.10322 2.08626 2.02258 2.04061 1.94852 2.05048 2.04932 2.17972 1.93953 1.90805 1.96553 1.86817 1.88509 1.89440 1.91964 1.98437 1.89655 1.89473 1.88621 1.87966 1.91584 1.97161 1.94576 1.88779 1.87088 1.86811 1.93238 1.97082 1.90389 1.89721 1.88150 1.87516 1.95137 1.90980 1.97127 1.87076 1.88564 1.87061 1.92209 1.94970 1.94207 1.88148 1.88461 1.88146 1.96584 1.88371 1.99070 1.85956 1.87579 1.88228 1.96038 1.95173 1.91951 1.87146 1.87377 1.88347 1.96873 1.90135 1.96092 1.87730 1.88593 1.86501 1.91544 1.96811 1.95200 1.87393 1.86995 1.88014 -0.02247 -3.13157 3.11881 0.00971 0.00050 -3.13121 -3.14077 0.01070 0.02304 -3.03766 3.13181 0.07111 -0.00209 -3.10761 3.05208 -0.05343 1.84473 -1.20953 -1.20975 2.01917 -0.01915 3.12304 3.08561 -0.05539 -1.09552 2.83286 2.08266 -0.27215 0.02005 -3.13132 -3.12212 0.00969 0.92688 2.98512 -1.19078 -2.96146 -0.90322 1.20407 -0.84888 1.27995 -2.91042 3.04781 -1.10655 0.98627 1.86014 -2.31468 -0.21020 -1.37598 0.73239 2.83687 -0.35529 1.69259 -2.49943 2.88078 -1.35453 0.73663 -1.10942 1.02247 3.10604 3.01550 -1.13579 0.94777 1.00657 3.13847 -1.06115 1.03830 3.10808 -1.09295 -3.12064 -1.05085 1.03129 -1.10990 0.95988 3.04203 -3.12337 -1.03316 1.07061 1.06279 -3.13018 -1.02641 -0.95923 1.13098 -3.04843 -1.08095 1.02422 3.11653 3.14012 -1.03789 1.05441 1.12628 -3.05174 -0.95943 1.12758 -3.07240 -1.00936 -3.04021 -0.95700 1.10603 -1.03074 1.05247 3.11550 -3.12065 -1.03249 1.08970 0.97006 3.05822 -1.10278 -1.02868 1.05948 -3.10152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000751 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.169196e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3938 1.387 1.0853 1.3993 1.0872 1.4129 1.5847 1.399 1.4209 1.3927 1.0841 1.0858 1.4544 1.45 1.6174 1.6206 1.0912 1.0938 1.1026 1.0926 1.1037 1.0938 1.5485 1.5432 1.5417 1.0927 1.093 1.0979 1.0956 1.0975 1.093 1.0978 1.0953 1.0929 1.5433 1.5519 1.5415 1.0947 1.093 1.0974 1.0912 1.0974 1.0948 1.0975 1.0926 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.0247 120.2268 120.7485 122.47 118.2164 119.2879 117.7427 117.3629 124.7151 119.7614 119.082 121.1236 121.0213 120.1463 118.8323 119.9578 120.5062 119.5336 115.8869 116.9193 111.6408 117.4837 117.4172 124.8892 111.1287 109.3234 112.6164 107.0376 108.0066 108.5411 109.9876 113.6952 108.664 108.5605 108.0723 107.6966 109.7736 112.9605 111.4831 108.1613 107.1945 107.0357 110.7182 112.92 109.0851 108.7022 107.8006 107.4385 111.8056 109.4234 112.9439 107.1876 108.0403 107.1781 110.1278 111.7103 111.2722 107.8008 107.9801 107.7999 112.6328 107.9285 114.0587 106.5472 107.4768 107.8439 112.3219 111.8259 109.9806 107.2259 107.3596 107.915 112.7975 108.9388 112.3555 107.5618 108.056 106.8571 109.7471 112.7621 111.8444 107.368 107.139 107.7241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -1.2871 -179.4264 178.6948 0.5556 0.0292 -179.4041 -179.9527 0.6141 1.3197 -174.0464 179.4397 4.0737 -0.1196 -178.0527 174.8729 -3.0603 105.6948 -69.3026 -69.315 115.6876 -1.0967 178.9363 176.7933 -3.1738 -62.7646 162.3137 119.3314 -15.5904 1.1485 -179.4128 -178.8841 0.5547 53.0973 171.0263 -68.2353 -169.6857 -51.7568 68.9817 -48.6415 73.3315 -166.7591 174.6199 -63.4071 56.5023 106.5829 -132.618 -12.0426 -78.8321 41.967 162.5424 -20.3555 96.9806 -143.2077 165.0562 -77.6077 42.204 -63.5676 58.582 177.9613 172.7766 -65.0738 54.3055 57.6726 179.8223 -60.7985 59.4792 178.0704 -62.6325 -178.8086 -60.2174 59.0797 -63.6005 54.9907 174.2878 -178.9553 -59.1948 61.3427 60.8884 -179.3511 -58.8136 -54.9649 64.7956 -174.6668 -61.9271 58.6889 178.5696 179.9219 -59.462 60.4186 64.5382 -174.8458 -54.9652 64.625 -176.0175 -57.8133 -174.1725 -54.8149 63.3892 -59.0364 60.3211 178.5253 -178.805 -59.1637 62.4294 55.5755 175.2168 -63.19 -58.9458 60.6955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 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 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 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. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 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 0 0 0 216.9888999999999 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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|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ 1.99653 0.67571 0.75050 0.74096 0.57588 0.48591 0.19081 0.23464 0.43768 0.00291 0.00556 0.00337 0.01097 0.01210 1.99664 0.67646 0.74806 0.73803 0.56802 0.50841 0.22693 0.24816 0.43661 0.00282 0.00602 0.00360 0.01145 0.01282 1.99722 0.67103 0.78582 0.72546 0.56334 0.52583 0.15218 0.17093 0.38250 0.00295 0.00448 0.00576 0.00833 0.00916 1.99662 0.68103 0.75226 0.69802 0.58180 0.40889 0.12910 0.10569 0.38664 0.00405 0.00891 0.00847 0.01877 0.01788 1.99651 0.67392 0.74422 0.74395 0.58639 0.48793 0.19866 0.22577 0.45903 0.00274 0.00531 0.00351 0.01073 0.01121 1.99653 0.67794 0.74263 0.75412 0.56363 0.50328 0.27353 0.17988 0.42216 0.00312 0.00244 0.00704 0.01317 0.00988 0.53301 0.33316 0.00313 0.00615 0.00282 0.53458 0.34582 0.00339 0.00601 0.00294 0.53212 0.33855 0.00343 0.00609 0.00302 0.53342 0.32962 0.00749 0.00188 0.00267 1.99718 0.75106 0.87565 0.76940 0.87016 0.83782 0.48904 0.35249 0.49205 0.00764 0.00646 0.00831 0.00616 0.01116 1.99715 0.57206 0.63396 0.09836 0.63826 0.35519 0.12687 0.06829 0.10197 0.01493 0.01590 0.00532 0.00887 0.00526 1.99650 0.65844 0.69480 0.71888 0.67056 0.55838 0.28100 0.32742 0.24700 0.01070 0.01324 0.00836 0.00298 0.01137 0.53001 0.34662 0.00436 0.00472 0.00266 0.52901 0.32846 0.00370 0.00505 0.00214 0.52709 0.34324 0.00326 0.00257 0.00489 1.99637 0.65696 0.70791 0.67543 0.70699 0.55674 0.30737 0.25355 0.31022 0.00625 0.01047 0.01042 0.00410 0.01516 0.52821 0.31972 0.00329 0.00229 0.00535 0.52810 0.35270 0.00427 0.00285 0.00368 0.52982 0.32721 0.00389 0.00428 0.00265 1.99755 0.64029 0.68145 0.65873 0.71852 0.58000 0.23378 0.23855 0.29148 0.00848 0.00930 0.00437 0.00702 0.00989 1.99664 0.64947 0.70493 0.68846 0.70329 0.60586 0.33268 0.29240 0.35375 0.00618 0.00975 0.00269 0.00440 0.00904 1.99656 0.65030 0.69317 0.69902 0.70359 0.60408 0.30948 0.31004 0.35163 0.00703 0.01022 0.00148 0.00735 0.00644 1.99660 0.65110 0.70397 0.70854 0.68585 0.59736 0.31158 0.35176 0.30108 0.01007 0.00777 0.00131 0.00275 0.01036 0.52210 0.33772 0.00505 0.00460 0.00235 0.52657 0.35381 0.00444 0.00226 0.00491 0.52469 0.35621 0.00334 0.00218 0.00579 0.52720 0.34826 0.00290 0.00603 0.00238 0.52561 0.35571 0.00292 0.00226 0.00608 0.52781 0.35091 0.00482 0.00227 0.00450 0.52733 0.36742 0.00321 0.00237 0.00566 0.52650 0.35461 0.00349 0.00560 0.00222 0.52359 0.34386 0.00442 0.00503 0.00230 1.99755 0.63819 0.68197 0.65923 0.71571 0.59146 0.23365 0.25709 0.28653 0.00865 0.00892 0.00488 0.00894 0.00750 1.99659 0.65051 0.70801 0.70480 0.68551 0.59908 0.31940 0.34592 0.29757 0.00928 0.00724 0.00293 0.00644 0.00631 1.99665 0.64942 0.70555 0.67849 0.71101 0.60926 0.34983 0.26841 0.35951 0.00615 0.00723 0.00532 0.00493 0.00863 1.99658 0.65013 0.68959 0.70146 0.70614 0.60436 0.28940 0.32692 0.35066 0.00624 0.01072 0.00194 0.00931 0.00415 0.52705 0.35641 0.00262 0.00660 0.00231 0.52466 0.34554 0.00588 0.00347 0.00225 0.52672 0.36136 0.00328 0.00264 0.00532 0.52588 0.34256 0.00428 0.00244 0.00494 0.52383 0.34789 0.00306 0.00241 0.00584 0.52727 0.34635 0.00548 0.00350 0.00248 0.52563 0.35482 0.00291 0.00264 0.00572 0.52710 0.34700 0.00418 0.00250 0.00495 0.52698 0.34943 0.00227 0.00671 0.00241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C H H H H N B C H H H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.123527 -0.184030 -0.004981 0.201854 -0.149906 -0.149361 0.121725 0.107260 0.116790 0.124913 -0.474592 0.357607 -0.199631 0.111634 0.131633 0.118957 -0.217926 0.141143 0.108407 0.132152 -0.079417 -0.359535 -0.350382 -0.340096 0.128183 0.108017 0.107800 0.113236 0.107418 0.109683 0.094012 0.107577 0.120807 -0.100273 -0.339578 -0.360381 -0.347621 0.105015 0.118201 0.100682 0.119903 0.116962 0.114924 0.108277 0.114271 0.112196 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.353193 -0.350688 -0.342412 -0.310118 -0.270501 0.046657 0.076956 0.084976 0.147389 0.174100 1.313091 1.385901 1.345947 1.198229 1.506131 1.126316 1.325801 1.355839 0.960586 0.946046 7.010101724785D+02 -0.0963 1.2681 0.3774 1.3265 -111.2978 -98.4112 -117.6558 0.8035 2.5129 -0.0665 -2.1762 10.7104 -8.5342 0.8035 2.5129 -0.0665 -775.6533 -754.1429 -32.0707 -243.9646 -280.2939 -3.7197 -256.9036 -292.6177 -12.1312 7.8942 -6351.7762 -5465.1908 -1502.3430 -1738.3580 -104.6438 -1607.9037 52.0211 -123.4824 62.6357 -2040.1197 -1302.7434 -1270.9670 37.2773 -10.3012 -578.7343 0 -705.9947245 4.535E-9 2.817E-6 -1.6179723,7.9629397,-6.3449674,0.59739,1.8682641,-0.0494048 C01 [X(C16H28B1N1)] -0.0378701 0.4988928 0.1484878 -0.000000434 0.000001358 -0.000000738 0.000002734 -0.000002717 0.000000990 -0.000005599 0.000015117 -0.000002529 0.000000829 -0.000003651 0.000001405 0.000000137 0.000003048 0.000000580 0.000000379 0.000001288 -0.000000538 -0.000002177 0.000001464 -0.000000691 0.000000743 -0.000001190 -0.000000223 0.000001046 0.000002404 -0.000000986 -0.000000556 0.000000199 -0.000001128 0.000001779 0.000004354 0.000003254 0.000006715 0.000002926 -0.000001719 -0.000002173 0.000000731 -0.000003954 -0.000001629 -0.000000277 -0.000002216 -0.000000849 0.000000780 0.000001372 0.000000790 0.000000054 0.000001398 0.000004842 -0.000007715 0.000003299 -0.000000593 0.000000529 -0.000000011 0.000000982 0.000002019 -0.000000061 0.000001404 0.000001438 -0.000000952 0.000000290 -0.000011412 0.000003974 0.000001033 0.000006849 -0.000000486 0.000000733 0.000001679 -0.000004459 0.000000490 0.000001002 -0.000004617 0.000000238 -0.000001067 0.000002955 -0.000001223 -0.000001541 -0.000000432 0.000000239 -0.000001954 0.000001099 0.000000290 -0.000000531 -0.000001393 0.000000000 -0.000001005 0.000000877 -0.000001077 -0.000003823 -0.000001276 0.000000264 -0.000000660 0.000001466 -0.000000389 0.000001526 0.000000734 0.000002395 -0.000001484 -0.000000547 0.000001049 -0.000002929 -0.000007670 -0.000004647 -0.000001925 0.000007272 -0.000000828 0.000000745 0.000001634 0.000002392 0.000000456 0.000001956 0.000000863 -0.000002613 0.000001063 0.000000631 0.000000579 -0.000000498 -0.000000410 -0.000000772 -0.000000910 -0.000002401 -0.000002276 0.000000091 0.000000389 -0.000000638 -0.000000976 -0.000004106 0.000001993 0.000000353 -0.000001273 -0.000001663 -0.000001114 -0.000001497 0.000001296 0.000004358 -0.000001815 -0.000001994 -0.000000004 216.9888999999999 AuxInfo=1/0/N:22,23,24,35,36,37,13,17,1,6,2,5,3,4,21,34,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:46nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s12;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-.7162,.8973,.2746;.674,.9529,.3582;1.3902,2.1422,.1832;.6541,3.3236,-.0592;-.7426,3.2716,-.1188;-1.4233,2.0663,.0349;-1.2335,-.0491,.3956;1.2156,.0273,.537;-1.3145,4.1771,-.2873;-2.5073,2.0523,-.0252;1.354,4.5398,-.2826;2.9717,2.0434,.1598;2.1673,5.017,.8247;2.8547,4.2431,1.1699;2.7771,5.8605,.4887;1.5613,5.3435,1.6861;.6125,5.6191,-.9055;.0872,5.2498,-1.7894;-.1219,6.0975,-.2347;1.3194,6.389,-1.2278;3.7082,2.1985,-1.2718;4.4051,3.5787,-1.3556;4.77,1.1074,-1.5238;2.7003,2.1254,-2.4362;3.6703,4.3862,-1.3103;5.1432,3.7317,-.5641;4.9315,3.6574,-2.316;4.3347,.1024,-1.4986;5.2069,1.2467,-2.5209;5.592,1.1384,-.804;3.2251,2.2143,-3.3962;2.1537,1.1762,-2.4399;1.9665,2.9332,-2.3767;3.7167,1.6716,1.5502;2.8386,1.9519,2.7879;4.0014,.146,1.5465;5.0581,2.402,1.7592;2.5806,3.0114,2.8834;1.9006,1.3919,2.7559;3.3739,1.6617,3.7009;4.7024,-.1513,.7649;4.4417,-.1364,2.5112;3.0892,-.4475,1.4279;5.5098,2.0836,2.7074;5.781,2.1931,.9671;4.9266,3.4887,1.8129; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_tBu-DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:22,23,24,35,36,37,13,17,1,6,2,5,3,4,21,34,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:46nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s12;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-.7162,.8973,.2746;.674,.9529,.3582;1.3902,2.1422,.1832;.6541,3.3236,-.0592;-.7426,3.2716,-.1188;-1.4233,2.0663,.0349;-1.2335,-.0491,.3956;1.2156,.0273,.537;-1.3145,4.1771,-.2873;-2.5073,2.0523,-.0252;1.354,4.5398,-.2826;2.9717,2.0434,.1598;2.1673,5.017,.8247;2.8547,4.2431,1.1699;2.7771,5.8605,.4887;1.5613,5.3435,1.6861;.6125,5.6191,-.9055;.0872,5.2498,-1.7894;-.1219,6.0975,-.2347;1.3194,6.389,-1.2278;3.7082,2.1985,-1.2718;4.4051,3.5787,-1.3556;4.77,1.1074,-1.5238;2.7003,2.1254,-2.4362;3.6703,4.3862,-1.3103;5.1432,3.7317,-.5641;4.9315,3.6574,-2.316;4.3347,.1024,-1.4986;5.2069,1.2467,-2.5209;5.592,1.1384,-.804;3.2251,2.2143,-3.3962;2.1537,1.1762,-2.4399;1.9665,2.9332,-2.3767;3.7167,1.6716,1.5502;2.8386,1.9519,2.7879;4.0014,.146,1.5465;5.0581,2.402,1.7592;2.5806,3.0114,2.8834;1.9006,1.3919,2.7559;3.3739,1.6617,3.7009;4.7024,-.1513,.7649;4.4417,-.1364,2.5112;3.0892,-.4475,1.4279;5.5098,2.0836,2.7074;5.781,2.1931,.9671;4.9266,3.4887,1.8129; Me_tBu-DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3938 1.387 1.0853 1.3993 1.0872 1.4129 1.5847 1.399 1.4209 1.3927 1.0841 1.0858 1.4544 1.45 1.6174 1.6206 1.0912 1.0938 1.1026 1.0926 1.1037 1.0938 1.5485 1.5432 1.5417 1.0927 1.093 1.0979 1.0956 1.0975 1.093 1.0978 1.0953 1.0929 1.5433 1.5519 1.5415 1.0947 1.093 1.0974 1.0912 1.0974 1.0948 1.0975 1.0926 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.0247 120.2268 120.7485 122.47 118.2164 119.2879 117.7427 117.3629 124.7151 119.7614 119.082 121.1236 121.0213 120.1463 118.8323 119.9578 120.5062 119.5336 115.8869 116.9193 111.6408 117.4837 117.4172 124.8892 111.1287 109.3234 112.6164 107.0376 108.0066 108.5411 109.9876 113.6952 108.664 108.5605 108.0723 107.6966 109.7736 112.9605 111.4831 108.1613 107.1945 107.0357 110.7182 112.92 109.0851 108.7022 107.8006 107.4385 111.8056 109.4234 112.9439 107.1876 108.0403 107.1781 110.1278 111.7103 111.2722 107.8008 107.9801 107.7999 112.6328 107.9285 114.0587 106.5472 107.4768 107.8439 112.3219 111.8259 109.9806 107.2259 107.3596 107.915 112.7975 108.9388 112.3555 107.5618 108.056 106.8571 109.7471 112.7621 111.8444 107.368 107.139 107.7241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -1.2871 -179.4264 178.6948 0.5556 0.0292 -179.4041 -179.9527 0.6141 1.3197 -174.0464 179.4397 4.0737 -0.1196 -178.0527 174.8729 -3.0603 105.6948 -69.3026 -69.315 115.6876 -1.0967 178.9363 176.7933 -3.1738 -62.7646 162.3137 119.3314 -15.5904 1.1485 -179.4128 -178.8841 0.5547 53.0973 171.0263 -68.2353 -169.6857 -51.7568 68.9817 -48.6415 73.3315 -166.7591 174.6199 -63.4071 56.5023 106.5829 -132.618 -12.0426 -78.8321 41.967 162.5424 -20.3555 96.9806 -143.2077 165.0562 -77.6077 42.204 -63.5676 58.582 177.9613 172.7766 -65.0738 54.3055 57.6726 179.8223 -60.7985 59.4792 178.0704 -62.6325 -178.8086 -60.2174 59.0797 -63.6005 54.9907 174.2878 -178.9553 -59.1948 61.3427 60.8884 -179.3511 -58.8136 -54.9649 64.7956 -174.6668 -61.9271 58.6889 178.5696 179.9219 -59.462 60.4186 64.5382 -174.8458 -54.9652 64.625 -176.0175 -57.8133 -174.1725 -54.8149 63.3892 -59.0364 60.3211 178.5253 -178.805 -59.1637 62.4294 55.5755 175.2168 -63.19 -58.9458 60.6955 -177.7114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00247 0.00292 0.00306 0.00379 0.00433 0.00450 0.00504 0.00718 0.00998 0.01110 0.01406 0.01697 0.01800 0.02157 0.02284 0.02470 0.02485 0.02634 0.02681 0.02831 0.02944 0.03301 0.04187 0.04346 0.04540 0.04581 0.04633 0.04643 0.04690 0.04718 0.04731 0.04801 0.04807 0.04894 0.04968 0.05137 0.05545 0.05608 0.05984 0.06145 0.06339 0.06396 0.06436 0.09887 0.11234 0.11602 0.11797 0.11877 0.11983 0.12076 0.12177 0.12458 0.12496 0.12675 0.12693 0.12877 0.13024 0.13534 0.13591 0.13983 0.14349 0.14479 0.14656 0.14714 0.14889 0.15396 0.15855 0.16067 0.16089 0.16485 0.16863 0.16905 0.17188 0.17564 0.17802 0.18009 0.18211 0.19077 0.19228 0.19613 0.20725 0.20869 0.21991 0.24332 0.26645 0.27171 0.27710 0.27811 0.28092 0.28220 0.30282 0.31187 0.31574 0.31862 0.33452 0.33458 0.33525 0.33586 0.33639 0.33766 0.34123 0.34170 0.34228 0.34304 0.34349 0.34391 0.34543 0.34577 0.34647 0.34816 0.34842 0.35039 0.35100 0.35289 0.35373 0.35745 0.35975 0.36462 0.36697 0.36774 0.37710 0.38125 0.39184 0.40611 0.43004 0.46465 0.48369 0.49521 0.50564 0.52808 0.59260 Angle between quadratic step and forces= 77.51 degrees. 1 2 0.00023662 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.63398 2.62108 2.05095 2.64433 2.05446 2.66992 2.99473 2.64369 2.68508 2.63188 2.04867 2.05192 2.74847 2.74019 3.05651 3.06255 2.06200 2.06690 2.08368 2.06466 2.08578 2.06698 2.92625 2.91615 2.91344 2.06490 2.06556 2.07481 2.07035 2.07392 2.06550 2.07450 2.06982 2.06534 2.91635 2.93274 2.91303 2.06868 2.06542 2.07382 2.06200 2.07380 2.06879 2.07392 2.06470 2.07105 2.07737 2.09835 2.10746 2.13751 2.06326 2.08197 2.05500 2.04837 2.17669 2.09023 2.07837 2.11400 2.11222 2.09695 2.07402 2.09366 2.10323 2.08625 2.02261 2.04063 1.94850 2.05048 2.04932 2.17973 1.93956 1.90805 1.96553 1.86816 1.88507 1.89440 1.91965 1.98436 1.89654 1.89474 1.88622 1.87966 1.91591 1.97153 1.94575 1.88777 1.87090 1.86813 1.93240 1.97083 1.90389 1.89721 1.88148 1.87516 1.95138 1.90980 1.97124 1.87078 1.88566 1.87061 1.92209 1.94971 1.94207 1.88148 1.88461 1.88146 1.96581 1.88371 1.99070 1.85960 1.87582 1.88223 1.96039 1.95173 1.91952 1.87145 1.87378 1.88347 1.96869 1.90134 1.96097 1.87731 1.88593 1.86501 1.91545 1.96807 1.95205 1.87393 1.86993 1.88014 -0.02246 -3.13158 3.11881 0.00970 0.00051 -3.13119 -3.14077 0.01072 0.02303 -3.03768 3.13181 0.07110 -0.00209 -3.10761 3.05211 -0.05341 1.84472 -1.20956 -1.20978 2.01913 -0.01914 3.12303 3.08562 -0.05539 -1.09545 2.83291 2.08273 -0.27210 0.02004 -3.13134 -3.12212 0.00968 0.92672 2.98497 -1.19093 -2.96157 -0.90333 1.20396 -0.84895 1.27988 -2.91050 3.04769 -1.10666 0.98615 1.86022 -2.31462 -0.21018 -1.37588 0.73246 2.83690 -0.35527 1.69263 -2.49945 2.88077 -1.35451 0.73660 -1.10946 1.02245 3.10601 3.01552 -1.13575 0.94781 1.00658 3.13849 -1.06113 1.03811 3.10792 -1.09314 -3.12080 -1.05099 1.03114 -1.11004 0.95977 3.04190 -3.12336 -1.03314 1.07063 1.06270 -3.13027 -1.02649 -0.95932 1.13090 -3.04851 -1.08083 1.02432 3.11663 3.14023 -1.03781 1.05450 1.12640 -3.05163 -0.95932 1.12792 -3.07209 -1.00903 -3.03988 -0.95670 1.10635 -1.03038 1.05280 3.11585 -3.12074 -1.03260 1.08960 0.96998 3.05811 -1.10287 -1.02880 1.05934 -3.10165 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00014 0.00014 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00016 0.00017 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00004 -0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00009 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00009 -0.00007 -0.00008 -0.00006 -0.00002 -0.00000 -0.00001 0.00001 -0.00015 -0.00013 -0.00016 -0.00014 0.00001 0.00002 -0.00002 -0.00000 0.00023 0.00024 0.00024 0.00019 0.00020 0.00020 0.00015 0.00015 0.00015 0.00020 0.00019 0.00020 -0.00016 -0.00014 -0.00003 -0.00018 -0.00016 -0.00006 0.00004 0.00002 0.00007 0.00006 0.00004 0.00009 0.00036 0.00036 0.00034 0.00024 0.00024 0.00022 0.00026 0.00025 0.00024 0.00036 0.00034 0.00036 0.00028 0.00026 0.00028 0.00026 0.00024 0.00027 0.00002 0.00003 0.00001 0.00023 0.00024 0.00022 0.00023 0.00023 0.00022 -0.00023 -0.00021 -0.00020 -0.00022 -0.00020 -0.00019 -0.00025 -0.00023 -0.00023 -0.00069 -0.00065 -0.00069 -0.00065 -0.00061 -0.00065 -0.00068 -0.00065 -0.00068 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00003 -0.00002 -0.00002 2.63398 2.62108 2.05095 2.64434 2.05446 2.66989 2.99475 2.64369 2.68509 2.63188 2.04867 2.05192 2.74845 2.74017 3.05649 3.06254 2.06201 2.06690 2.08368 2.06466 2.08578 2.06699 2.92629 2.91614 2.91345 2.06490 2.06555 2.07481 2.07035 2.07391 2.06550 2.07450 2.06982 2.06533 2.91637 2.93272 2.91304 2.06867 2.06541 2.07382 2.06200 2.07380 2.06879 2.07391 2.06469 2.07105 2.07738 2.09836 2.10744 2.13749 2.06327 2.08197 2.05500 2.04823 2.17683 2.09024 2.07837 2.11400 2.11221 2.09694 2.07403 2.09366 2.10322 2.08627 2.02257 2.04061 1.94852 2.05048 2.04930 2.17974 1.93953 1.90806 1.96554 1.86818 1.88508 1.89439 1.91965 1.98437 1.89656 1.89472 1.88621 1.87965 1.91575 1.97170 1.94575 1.88779 1.87088 1.86811 1.93240 1.97080 1.90388 1.89722 1.88150 1.87516 1.95136 1.90980 1.97128 1.87076 1.88564 1.87061 1.92209 1.94971 1.94206 1.88149 1.88462 1.88145 1.96587 1.88369 1.99067 1.85956 1.87579 1.88229 1.96038 1.95174 1.91951 1.87146 1.87377 1.88348 1.96875 1.90135 1.96089 1.87730 1.88595 1.86502 1.91544 1.96810 1.95202 1.87392 1.86994 1.88014 -0.02247 -3.13157 3.11881 0.00971 0.00051 -3.13120 -3.14076 0.01071 0.02302 -3.03770 3.13179 0.07107 -0.00206 -3.10759 3.05212 -0.05341 1.84463 -1.20963 -1.20985 2.01907 -0.01917 3.12303 3.08561 -0.05538 -1.09560 2.83278 2.08256 -0.27224 0.02005 -3.13132 -3.12213 0.00968 0.92695 2.98521 -1.19069 -2.96138 -0.90312 1.20416 -0.84880 1.28002 -2.91034 3.04789 -1.10647 0.98635 1.86006 -2.31476 -0.21022 -1.37606 0.73230 2.83684 -0.35523 1.69265 -2.49938 2.88083 -1.35447 0.73669 -1.10910 1.02281 3.10635 3.01576 -1.13551 0.94803 1.00683 3.13874 -1.06090 1.03847 3.10825 -1.09278 -3.12052 -1.05074 1.03142 -1.10977 0.96001 3.04216 -3.12334 -1.03311 1.07065 1.06293 -3.13003 -1.02627 -0.95909 1.13113 -3.04830 -1.08106 1.02411 3.11642 3.14001 -1.03801 1.05431 1.12615 -3.05187 -0.95955 1.12723 -3.07274 -1.00972 -3.04053 -0.95731 1.10570 -1.03106 1.05216 3.11517 -3.12078 -1.03263 1.08957 0.96990 3.05805 -1.10293 -1.02883 1.05932 -3.10167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001338 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.212857e-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 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3938 1.387 1.0853 1.3993 1.0872 1.4129 1.5847 1.399 1.4209 1.3927 1.0841 1.0858 1.4544 1.45 1.6174 1.6206 1.0912 1.0938 1.1026 1.0926 1.1037 1.0938 1.5485 1.5432 1.5417 1.0927 1.093 1.0979 1.0956 1.0975 1.093 1.0978 1.0953 1.0929 1.5433 1.5519 1.5415 1.0947 1.093 1.0974 1.0912 1.0974 1.0948 1.0975 1.0926 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.0247 120.2268 120.7485 122.47 118.2164 119.2879 117.7427 117.3629 124.7151 119.7614 119.082 121.1236 121.0213 120.1463 118.8323 119.9578 120.5062 119.5336 115.8869 116.9193 111.6408 117.4837 117.4172 124.8892 111.1287 109.3234 112.6164 107.0376 108.0066 108.5411 109.9876 113.6952 108.664 108.5605 108.0723 107.6966 109.7736 112.9605 111.4831 108.1613 107.1945 107.0357 110.7182 112.92 109.0851 108.7022 107.8006 107.4385 111.8056 109.4234 112.9439 107.1876 108.0403 107.1781 110.1278 111.7103 111.2722 107.8008 107.9801 107.7999 112.6328 107.9285 114.0587 106.5472 107.4768 107.8439 112.3219 111.8259 109.9806 107.2259 107.3596 107.915 112.7975 108.9388 112.3555 107.5618 108.056 106.8571 109.7471 112.7621 111.8444 107.368 107.139 107.7241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -1.2871 -179.4264 178.6948 0.5556 0.0292 -179.4041 -179.9527 0.6141 1.3197 -174.0464 179.4397 4.0737 -0.1196 -178.0527 174.8729 -3.0603 105.6948 -69.3026 -69.315 115.6876 -1.0967 178.9363 176.7933 -3.1738 -62.7646 162.3137 119.3314 -15.5904 1.1485 -179.4128 -178.8841 0.5547 53.0973 171.0263 -68.2353 -169.6857 -51.7568 68.9817 -48.6415 73.3315 -166.7591 174.6199 -63.4071 56.5023 106.5829 -132.618 -12.0426 -78.8321 41.967 162.5424 -20.3555 96.9806 -143.2077 165.0562 -77.6077 42.204 -63.5676 58.582 177.9613 172.7766 -65.0738 54.3055 57.6726 179.8223 -60.7985 59.4792 178.0704 -62.6325 -178.8086 -60.2174 59.0797 -63.6005 54.9907 174.2878 -178.9553 -59.1948 61.3427 60.8884 -179.3511 -58.8136 -54.9649 64.7956 -174.6668 -61.9271 58.6889 178.5696 179.9219 -59.462 60.4186 64.5382 -174.8458 -54.9652 64.625 -176.0175 -57.8133 -174.1725 -54.8149 63.3892 -59.0364 60.3211 178.5253 -178.805 -59.1637 62.4294 55.5755 175.2168 -63.19 -58.9458 60.6955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.393842 0.000000 2.448489 1.399319 0.000000 2.806433 2.407262 1.412863 0.000000 2.406820 2.758794 2.432206 1.398981 0.000000 1.387016 2.396375 2.818353 2.430039 1.392729 0.000000 1.085316 2.154954 3.425002 3.891652 3.395996 2.154299 0.000000 2.134868 1.087173 2.151389 3.396485 3.845801 3.372375 2.454335 0.000000 3.380930 3.842698 3.417193 2.157730 1.084110 2.138049 4.281808 4.929644 0.000000 2.152180 3.387697 3.904100 3.407633 2.146999 1.085827 2.493127 4.275121 2.450802 0.000000 4.226581 3.706621 2.442669 1.420883 2.455804 3.732583 5.311599 4.588393 2.692997 4.600397 0.000000 3.863597 2.551079 1.584744 2.656658 3.922004 4.396752 4.702942 2.700155 4.808678 5.482120 3.007389 0.000000 5.058593 4.354859 3.046288 2.436961 3.521997 4.714102 6.116784 5.087776 3.750305 5.600375 1.454426 3.151347 0.000000 4.974710 4.029907 2.744507 2.683109 3.942808 4.932342 5.977969 4.567295 4.417022 5.914365 2.109533 2.423301 1.091166 0.000000 6.073125 5.340912 3.980307 3.353117 4.411355 5.678486 7.142646 6.038809 4.491863 6.533901 2.089125 3.836179 1.093757 1.756792 0.000000 5.191195 4.672109 3.540683 2.819436 3.585893 4.730162 6.209417 5.449966 3.677600 5.505879 2.136493 3.899876 1.102636 1.774910 1.783003 0.000000 5.045099 4.834669 3.725380 2.446860 2.822362 4.201288 6.101533 5.806216 2.484858 4.819737 1.450047 4.414266 2.402815 3.350868 2.586007 2.773476 0.000000 4.883612 4.839427 3.904600 2.650526 2.718964 3.967914 5.881916 5.827494 2.317703 4.479713 2.092704 4.732914 3.348860 4.174997 3.577474 3.776356 1.092570 0.000000 5.258795 5.239527 4.255080 2.885805 2.895605 4.244658 6.278066 6.263553 2.261171 4.700839 2.146456 5.114861 2.744209 3.777912 2.997301 2.662923 1.103747 1.783163 0.000000 6.046453 5.699425 4.475608 3.347383 3.898705 5.272798 7.113505 6.602754 3.565694 5.907356 2.077058 4.851754 2.610396 3.565301 2.313097 3.105159 1.093801 1.769622 1.774437 0.000000 4.864156 3.662631 2.737397 3.473284 4.721334 5.296867 5.679114 3.768141 5.487390 6.340984 3.464460 1.617434 3.835815 3.297080 4.168549 4.821745 4.627965 4.763409 5.563112 4.823779 0.000000 6.006344 4.873793 3.677160 3.976937 5.303177 6.179912 6.929818 5.134973 5.849215 7.202928 3.374083 2.590097 3.439479 3.036998 3.355360 4.522542 4.330106 4.650299 5.300499 4.175622 1.548506 0.000000 5.777297 4.510332 3.925275 4.898672 6.086623 6.457973 6.408098 4.248228 6.926238 7.489860 4.999081 2.635294 5.251095 4.555954 5.532976 6.208331 6.166219 6.257669 7.105928 6.315815 1.543162 2.503770 0.000000 4.530899 3.645421 2.928748 3.357443 4.305556 4.807638 5.312459 3.930134 4.994560 5.739103 3.504228 2.611417 4.390726 4.184761 4.744654 5.352218 4.348306 4.124124 5.346912 4.641708 1.541729 2.487227 2.480382 0.000000 5.824624 4.852803 3.530584 3.433944 4.704924 5.756413 6.828595 5.332748 5.092989 6.727707 2.538722 2.852702 2.686056 2.614755 2.491510 3.787110 3.321792 3.716768 4.297316 3.089500 2.188391 1.092697 3.464869 2.705537 0.000000 6.562822 5.342911 4.143717 4.535843 5.920614 6.800835 7.475177 5.510110 6.478979 7.851244 3.884680 2.844293 3.526573 2.916415 3.352456 4.526720 4.920029 5.419406 5.781701 4.703608 2.216069 1.093045 2.819074 3.471731 1.776142 0.000000 6.798949 5.708924 4.591542 4.847694 6.096868 6.959941 7.687512 5.926627 6.587661 7.947294 4.208485 3.546173 4.399144 4.099645 4.166638 5.496978 4.948849 5.126382 5.985209 4.657546 2.171443 1.097943 2.675095 2.709181 1.770024 1.766218 0.000000 5.411824 4.191853 3.957199 5.098501 6.142245 6.273946 5.883496 3.725321 7.069920 7.265402 5.482143 2.894126 5.852231 5.143613 6.287441 6.730775 6.681365 6.679948 7.576353 6.977628 2.199470 3.480044 1.095581 2.764576 4.339151 3.833948 3.696324 0.000000 6.558965 5.377963 4.762469 5.576831 6.728083 7.152795 7.187736 5.173781 7.490283 8.147775 5.540675 3.580119 5.886156 5.304050 6.020698 6.911760 6.544900 6.539948 7.560010 6.574807 2.170754 2.727478 1.097469 2.657481 3.699075 3.163607 2.435059 1.765032 0.000000 6.404289 5.056841 4.431381 5.450875 6.719165 7.125867 7.031092 4.710165 7.563026 8.187804 5.459069 2.934961 5.424380 4.585585 5.647366 6.334764 6.699372 6.940947 7.587197 6.782553 2.211581 2.769099 1.093018 3.464054 3.807485 2.642695 3.011242 1.771067 1.762863 0.000000 5.544707 4.711177 4.022992 4.356214 5.253850 5.779472 6.275390 4.928629 5.841796 6.652154 4.313240 3.569187 5.175961 5.010308 5.346834 6.195995 4.962131 4.652206 6.023150 5.075693 2.178729 2.723682 2.667898 1.097780 3.044171 3.742062 2.482201 3.048318 2.372694 3.671359 0.000000 3.960184 3.173157 2.897716 3.539464 4.262305 4.439800 4.584221 3.325981 5.066326 5.322002 4.075190 2.860037 5.040772 4.788322 5.559498 5.894157 4.946604 4.613849 5.853299 5.416502 2.196800 3.466516 2.772883 1.095301 3.725630 4.357352 3.726604 2.606880 3.055033 3.807768 1.771997 0.000000 4.286237 3.615568 2.740627 2.691809 3.542958 4.249525 5.178864 4.183072 4.083905 5.130425 2.709556 2.869870 3.825124 3.883739 4.175727 4.741317 3.348427 3.040298 4.354670 3.698834 2.189533 2.721420 3.452583 1.092929 2.480218 3.743631 3.052679 3.793799 3.655792 4.340310 1.772099 1.768067 0.000000 4.677394 3.346019 2.739177 3.833903 5.023096 5.373204 5.366445 3.160090 5.913262 6.431623 4.143426 1.620633 3.757438 2.738604 4.422292 4.259938 5.590065 6.093422 6.124528 5.976458 2.870755 3.543247 3.298049 4.138833 3.943751 3.278530 4.512872 3.484185 4.356003 3.056637 5.000325 4.313863 4.480566 0.000000 4.479532 3.404039 2.986491 3.841876 4.797535 5.075031 5.129262 3.377143 5.626435 6.041792 4.281315 2.633070 3.701326 2.804964 4.535201 3.787999 5.660849 6.276855 5.923487 6.174323 4.159145 4.719074 4.799430 5.228811 4.838688 4.440145 5.773965 4.902382 5.855737 4.598340 6.201807 5.329294 5.328931 1.543265 0.000000 4.943561 3.624240 3.558393 4.886698 5.920208 5.949763 5.363511 2.965523 6.918905 6.961921 5.446069 2.565816 5.254623 4.271118 5.939153 5.743481 6.888487 7.245555 7.456226 7.339263 3.498762 4.513164 3.307825 4.633830 5.123446 4.314506 5.302204 3.063586 4.382713 3.006575 5.413952 4.512977 5.225035 1.551937 2.480809 0.000000 6.149044 4.825243 4.000605 4.852927 6.158847 6.715164 6.888460 4.679484 6.924476 7.780852 4.739134 2.653229 4.008481 2.931135 4.333450 4.570043 6.100276 6.738876 6.668231 6.228670 3.324229 3.393100 3.540760 4.820432 3.909541 2.678227 4.266042 4.052748 4.435764 2.907169 5.474802 5.250744 5.190923 1.541511 2.487331 2.500180 0.000000 4.705774 3.774838 3.076316 3.530935 4.486029 5.003768 5.486615 4.034076 5.155875 5.938569 3.723401 2.916787 2.903633 2.127907 3.727005 2.812661 5.002830 5.749971 5.152651 5.468102 4.381535 4.649708 5.276560 5.394139 4.545769 4.355549 5.742557 5.544481 6.262415 5.115996 6.362742 5.646919 5.296402 2.205297 1.094698 3.466503 2.788045 0.000000 3.639933 2.728778 2.728068 3.634534 4.334011 4.348130 4.179664 2.693475 5.230162 5.253585 4.409124 2.882927 4.116056 3.399263 5.086979 4.107925 5.738778 6.231491 5.931025 6.417049 4.487806 5.287687 5.160466 5.304235 5.350844 5.197277 6.327926 5.068380 6.228742 5.134552 6.346613 5.206447 5.359467 2.197835 1.092973 2.725534 3.461722 1.761137 0.000000 5.390173 4.355045 4.067066 4.929308 5.841957 6.051167 5.922892 4.164203 6.649373 6.973254 5.313386 3.584279 4.581091 3.652255 5.320235 4.571757 6.671217 7.336285 6.883801 7.131671 5.012791 5.505185 5.436393 6.191353 5.711632 5.060178 6.527775 5.512713 6.499483 5.048584 7.120225 6.279733 6.366769 2.177937 1.097418 2.707911 2.674813 1.766231 1.771110 0.000000 5.540955 4.196805 4.070624 5.398460 6.492038 6.555527 5.948287 3.498869 7.486379 7.580311 5.858002 2.859862 5.756904 4.784237 6.318705 6.395987 7.267441 7.549674 7.957542 7.628388 3.264748 4.301018 2.612947 4.408991 5.095207 4.127770 4.904210 2.307222 3.606352 2.217309 5.009394 4.304605 5.183612 2.216179 3.462637 1.091161 2.763048 4.358121 3.767751 3.697604 0.000000 5.716288 4.474165 4.463646 5.738035 6.738669 6.736638 6.057364 3.785834 7.718304 7.714512 6.261526 3.527315 5.880054 4.847452 6.544118 6.245621 7.711210 8.152854 8.199369 8.143137 4.505671 5.362477 4.235121 5.711820 5.971009 4.991160 6.159121 4.018330 5.274512 3.733493 6.473316 5.609974 6.280238 2.172172 2.647203 1.097410 2.718252 3.675820 2.975457 2.406071 1.765663 0.000000 4.197657 2.989781 3.338084 4.728896 5.559444 5.349966 4.462099 2.128331 6.612223 6.299375 5.550672 2.797603 5.574436 4.703515 6.385212 5.994763 6.955729 7.198789 7.477526 7.544727 3.830504 5.068550 3.735686 4.658544 5.585691 5.064823 5.853270 3.227673 4.790376 3.709487 5.511426 4.297882 5.212007 2.213465 2.769395 1.094755 3.479300 3.787003 2.561225 3.113952 1.769073 1.760560 0.000000 6.788913 5.493851 4.831811 5.724448 6.963593 7.430318 7.440743 5.232523 7.740881 8.470089 5.678335 3.596347 4.829205 3.751848 5.162900 5.221168 7.038164 7.723379 7.515573 7.182029 4.369523 4.468050 4.404895 5.860961 4.982654 3.681401 5.295772 4.795459 5.303481 3.637295 6.518498 6.211379 6.254965 2.173449 2.675633 2.716044 1.097470 3.077699 3.675251 2.393131 3.069176 2.471403 3.728626 0.000000 6.661339 5.290661 4.460606 5.349485 6.700823 7.265477 7.386331 5.071406 7.473705 8.348760 5.164076 2.926905 4.588428 3.578674 4.764759 5.314911 6.477503 7.025812 7.178752 6.506143 3.051140 3.034502 2.899232 4.591058 3.801485 2.262420 3.693867 3.541587 3.659437 2.070001 5.056874 5.079309 5.126356 2.207554 3.468645 2.773634 1.092590 3.819012 4.347400 3.681089 2.588556 3.099134 3.798798 1.764673 0.000000 6.397170 5.160591 4.120150 4.667612 5.993273 6.745790 7.243753 5.232696 6.620878 7.791393 4.273136 2.939948 3.305446 2.296794 3.464068 3.844718 5.526289 6.284775 6.040434 5.538035 3.558715 3.212374 4.102248 4.986927 3.483927 2.399116 4.132281 4.773211 4.887394 3.579728 5.626209 5.578791 5.159803 2.198771 2.769904 3.478541 1.095953 2.622554 3.800401 3.051799 3.794508 3.723489 4.360948 1.764779 1.767468 0.000000 0.5269664 0.3597660 0.3166863 1 -705.994724457 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 9.25D+01 3.43D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 6.53D+00 4.49D-01. 138 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 9.18D-02 4.39D-02. 138 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 7.63D-04 3.55D-03. 138 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.50D-06 1.72D-04. 138 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.86D-08 1.18D-05. 94 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 7.81D-11 6.70D-07. 13 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 3.15D-13 4.16D-08. 3 vectors produced by pass 8 Test12= 2.20D-14 1.00D-09 XBig12= 1.27D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 938 with 141 vectors. Isotropic polarizability for W= 0.000000 210.09 Bohr**3. 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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 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1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ 1.99653 0.67571 0.75050 0.74096 0.57588 0.48591 0.19081 0.23464 0.43768 0.00291 0.00556 0.00337 0.01097 0.01210 1.99664 0.67646 0.74806 0.73803 0.56802 0.50841 0.22693 0.24816 0.43661 0.00282 0.00602 0.00360 0.01145 0.01282 1.99722 0.67103 0.78582 0.72546 0.56334 0.52583 0.15218 0.17093 0.38250 0.00295 0.00448 0.00576 0.00833 0.00916 1.99662 0.68103 0.75226 0.69802 0.58180 0.40889 0.12910 0.10569 0.38664 0.00405 0.00891 0.00847 0.01877 0.01788 1.99651 0.67392 0.74422 0.74395 0.58639 0.48793 0.19866 0.22577 0.45903 0.00274 0.00531 0.00351 0.01073 0.01121 1.99653 0.67794 0.74263 0.75412 0.56363 0.50328 0.27353 0.17988 0.42216 0.00312 0.00244 0.00704 0.01317 0.00988 0.53301 0.33316 0.00313 0.00615 0.00282 0.53458 0.34582 0.00339 0.00601 0.00294 0.53212 0.33855 0.00343 0.00609 0.00302 0.53342 0.32962 0.00749 0.00188 0.00267 1.99718 0.75106 0.87565 0.76940 0.87016 0.83782 0.48904 0.35249 0.49205 0.00764 0.00646 0.00831 0.00616 0.01116 1.99715 0.57206 0.63396 0.09836 0.63826 0.35519 0.12687 0.06829 0.10197 0.01493 0.01590 0.00532 0.00887 0.00526 1.99650 0.65844 0.69480 0.71888 0.67056 0.55838 0.28100 0.32742 0.24700 0.01070 0.01324 0.00836 0.00298 0.01137 0.53001 0.34662 0.00436 0.00472 0.00266 0.52901 0.32846 0.00370 0.00505 0.00214 0.52709 0.34324 0.00326 0.00257 0.00489 1.99637 0.65696 0.70791 0.67543 0.70699 0.55674 0.30737 0.25355 0.31022 0.00625 0.01047 0.01042 0.00410 0.01516 0.52821 0.31972 0.00329 0.00229 0.00535 0.52810 0.35270 0.00427 0.00285 0.00368 0.52982 0.32721 0.00389 0.00428 0.00265 1.99755 0.64029 0.68145 0.65873 0.71852 0.58000 0.23378 0.23855 0.29148 0.00848 0.00930 0.00437 0.00702 0.00989 1.99664 0.64947 0.70493 0.68846 0.70329 0.60586 0.33268 0.29240 0.35375 0.00618 0.00975 0.00269 0.00440 0.00904 1.99656 0.65030 0.69317 0.69902 0.70359 0.60408 0.30948 0.31004 0.35163 0.00703 0.01022 0.00148 0.00735 0.00644 1.99660 0.65110 0.70397 0.70854 0.68585 0.59736 0.31158 0.35176 0.30108 0.01007 0.00777 0.00131 0.00275 0.01036 0.52210 0.33772 0.00505 0.00460 0.00235 0.52657 0.35381 0.00444 0.00226 0.00491 0.52469 0.35621 0.00334 0.00218 0.00579 0.52720 0.34826 0.00290 0.00603 0.00238 0.52561 0.35571 0.00292 0.00226 0.00608 0.52781 0.35091 0.00482 0.00227 0.00450 0.52733 0.36742 0.00321 0.00237 0.00566 0.52650 0.35461 0.00349 0.00560 0.00222 0.52359 0.34386 0.00442 0.00503 0.00230 1.99755 0.63819 0.68197 0.65923 0.71571 0.59146 0.23365 0.25709 0.28653 0.00865 0.00892 0.00488 0.00894 0.00750 1.99659 0.65051 0.70801 0.70480 0.68551 0.59908 0.31940 0.34592 0.29757 0.00928 0.00724 0.00293 0.00644 0.00631 1.99665 0.64942 0.70555 0.67849 0.71101 0.60926 0.34983 0.26841 0.35951 0.00615 0.00723 0.00532 0.00493 0.00863 1.99658 0.65013 0.68959 0.70146 0.70614 0.60436 0.28940 0.32692 0.35066 0.00624 0.01072 0.00194 0.00931 0.00415 0.52705 0.35641 0.00262 0.00660 0.00231 0.52466 0.34554 0.00588 0.00347 0.00225 0.52672 0.36136 0.00328 0.00264 0.00532 0.52588 0.34256 0.00428 0.00244 0.00494 0.52383 0.34789 0.00306 0.00241 0.00584 0.52727 0.34635 0.00548 0.00350 0.00248 0.52563 0.35482 0.00291 0.00264 0.00572 0.52710 0.34700 0.00418 0.00250 0.00495 0.52698 0.34943 0.00227 0.00671 0.00241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C H H H H N B C H H H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.123527 -0.184030 -0.004980 0.201854 -0.149905 -0.149361 0.121725 0.107260 0.116790 0.124913 -0.474593 0.357607 -0.199631 0.111634 0.131633 0.118957 -0.217926 0.141143 0.108407 0.132152 -0.079417 -0.359535 -0.350382 -0.340096 0.128183 0.108017 0.107800 0.113236 0.107418 0.109683 0.094012 0.107577 0.120807 -0.100273 -0.339578 -0.360381 -0.347622 0.105015 0.118201 0.100682 0.119903 0.116962 0.114924 0.108277 0.114271 0.112197 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 24 34 35 36 37 C C C C C C N B C C C C C C C C C C -0.001802 -0.076770 -0.004980 0.201854 -0.033116 -0.024448 -0.474593 0.357607 0.162593 0.163777 -0.079417 -0.015536 -0.020046 -0.017700 -0.100273 -0.015680 -0.008593 -0.012877 -0.00000 239.391 0.820 220.475 4.247 -13.432 170.412 223.605 4.280 220.889 3.462 -11.393 165.723 -0.0007 -0.0007 -0.0005 5.7112 8.2716 8.6188 51.4647 60.4303 71.9029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4468 60.3635 71.8989 97.0928 104.2881 113.5179 138.3149 181.3500 182.6080 207.8841 220.2977 228.2965 243.3130 254.1839 265.3150 272.1451 292.1262 298.5676 303.1335 313.9849 317.7295 330.6642 352.6857 359.0421 385.1066 394.5183 406.0262 413.7107 420.6477 466.3847 482.7273 545.6107 554.0532 572.4951 577.1637 653.2614 721.1558 758.6284 766.6722 790.3350 810.0296 839.2465 891.0646 920.0208 950.6607 956.2234 958.1876 960.5847 963.9275 968.4196 972.2306 979.3294 992.5366 1002.2775 1025.4753 1037.7051 1062.9556 1065.6765 1089.2499 1097.7915 1129.2205 1134.1753 1184.2479 1196.7183 1201.5989 1207.1096 1215.5088 1220.3648 1224.1765 1245.6870 1267.8559 1287.4460 1299.4522 1317.7577 1346.6792 1376.5061 1404.0603 1411.8037 1416.3557 1423.2255 1441.9491 1453.3052 1463.4657 1484.4717 1487.2705 1491.8638 1496.9834 1497.8642 1499.8599 1502.3091 1505.6727 1509.7000 1511.3569 1516.9568 1520.4235 1521.5717 1526.4125 1531.2104 1536.0089 1536.7371 1543.2324 1550.9332 1654.2227 1680.2752 2980.9117 2995.8495 3041.7827 3044.5421 3045.6425 3047.6578 3049.3546 3053.8987 3104.0604 3114.0189 3114.1631 3117.2569 3119.6134 3123.9928 3126.3021 3134.7681 3150.3784 3157.5892 3158.1565 3162.1652 3163.1257 3173.7397 3179.2929 3180.7969 3198.9116 3211.4921 3229.2540 3242.8800 2.9796 2.8394 3.6484 3.2569 2.5652 3.3977 2.6496 3.1156 1.4298 1.5829 1.8542 2.4277 1.4255 1.7209 1.5425 1.9487 2.3880 1.5085 1.2619 1.4944 1.2824 1.4495 2.4755 1.2408 2.2192 2.3537 2.2613 2.1937 2.2484 3.0471 2.9292 3.1302 3.0959 3.2554 3.2473 5.5181 5.4847 2.2944 4.6520 1.8348 3.4625 3.1332 1.4245 3.4617 2.0255 1.8193 1.4601 1.7756 1.6494 1.2533 1.2037 1.8569 3.1330 1.2817 1.3358 1.3864 1.4637 1.4513 1.4559 2.2071 1.3679 1.9229 1.4697 1.7862 1.1887 2.2812 2.4448 2.2225 2.4808 2.7084 2.8192 3.2207 2.9910 2.0930 3.6522 2.7551 1.2048 1.2256 1.2038 1.2200 1.2084 1.2063 1.1681 1.6034 1.1051 1.0462 1.0483 1.0492 1.3492 1.0683 1.0544 1.0538 1.0542 1.0625 1.0486 1.0524 1.0531 1.0640 1.0618 1.1351 1.0824 2.0891 5.8813 5.7523 1.0557 1.0556 1.0409 1.0406 1.0420 1.0432 1.0420 1.0432 1.0790 1.1003 1.0999 1.0843 1.0978 1.0968 1.0958 1.0898 1.1007 1.1011 1.1032 1.0994 1.0971 1.1023 1.0967 1.0973 1.0861 1.0889 1.0956 1.0943 0.0046 0.0061 0.0111 0.0181 0.0164 0.0258 0.0299 0.0604 0.0281 0.0403 0.0530 0.0745 0.0497 0.0655 0.0640 0.0850 0.1201 0.0792 0.0683 0.0868 0.0763 0.0934 0.1814 0.0942 0.1939 0.2158 0.2196 0.2212 0.2344 0.3905 0.4022 0.5490 0.5599 0.6286 0.6373 1.3874 1.6806 0.7780 1.6110 0.6752 1.3386 1.3002 0.6664 1.7264 1.0785 0.9801 0.7899 0.9653 0.9030 0.6925 0.6703 1.0493 1.8185 0.7586 0.8276 0.8796 0.9744 0.9711 1.0178 1.5671 1.0277 1.4574 1.2144 1.5072 1.0112 1.9584 2.1282 1.9502 2.1904 2.4762 2.6700 3.1452 2.9757 2.1414 3.9024 3.0757 1.3993 1.4392 1.4229 1.4560 1.4803 1.5011 1.4740 2.0818 1.4402 1.3718 1.3841 1.3869 1.7882 1.4206 1.4084 1.4152 1.4188 1.4406 1.4282 1.4356 1.4457 1.4698 1.4760 1.5793 1.5188 2.9607 9.4822 9.5688 5.5269 5.5821 5.6745 5.6829 5.6945 5.7087 5.7089 5.7323 6.1256 6.2864 6.2846 6.2080 6.2947 6.3068 6.3102 6.3096 6.4363 6.4684 6.4828 6.4769 6.4671 6.5419 6.5311 6.5409 6.5485 6.6169 6.7314 6.7804 0.7050 0.0874 0.1757 0.7166 0.1583 0.7323 1.8143 0.1493 0.0138 0.4527 0.9474 0.2024 0.0791 3.1558 2.7764 0.1843 0.9090 0.2357 0.2800 0.4438 3.9971 0.0293 1.2470 0.2470 0.1766 1.2644 0.5682 0.0732 0.1965 0.6295 1.5939 10.1037 5.0155 0.6830 1.6303 8.4313 15.6944 15.4848 6.6922 38.8342 0.4901 0.6154 0.9983 74.7029 10.0027 2.2848 22.3938 6.6620 16.6697 2.1219 0.9660 68.8330 35.2806 0.5516 0.7567 2.4924 11.0137 11.0960 11.8838 9.0372 0.9886 24.0915 17.5823 20.1308 2.0430 3.1041 2.6498 44.4892 4.6010 6.9939 21.0936 11.8110 8.4403 20.4353 12.3128 56.7762 5.7915 2.0034 7.9938 1.6789 19.1819 8.4036 0.1574 38.8394 10.7962 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Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_tBu ES64L-G16RevC.01 23-Mar-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=6,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) 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 0 0 0 216.9888999999999 AuxInfo=1/0/N:22,23,24,35,36,37,13,17,1,6,2,5,3,4,21,34,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:46nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s12;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-.7162,.8973,.2746;.674,.9529,.3582;1.3902,2.1422,.1832;.6541,3.3236,-.0592;-.7426,3.2716,-.1188;-1.4233,2.0663,.0349;-1.2335,-.0491,.3956;1.2156,.0273,.537;-1.3145,4.1771,-.2873;-2.5073,2.0523,-.0252;1.354,4.5398,-.2826;2.9717,2.0434,.1598;2.1673,5.017,.8247;2.8547,4.2431,1.1699;2.7771,5.8605,.4887;1.5613,5.3435,1.6861;.6125,5.6191,-.9055;.0872,5.2498,-1.7894;-.1219,6.0975,-.2347;1.3194,6.389,-1.2278;3.7082,2.1985,-1.2718;4.4051,3.5787,-1.3556;4.77,1.1074,-1.5238;2.7003,2.1254,-2.4362;3.6703,4.3862,-1.3103;5.1432,3.7317,-.5641;4.9315,3.6574,-2.316;4.3347,.1024,-1.4986;5.2069,1.2467,-2.5209;5.592,1.1384,-.804;3.2251,2.2143,-3.3962;2.1537,1.1762,-2.4399;1.9665,2.9332,-2.3767;3.7167,1.6716,1.5502;2.8386,1.9519,2.7879;4.0014,.146,1.5465;5.0581,2.402,1.7592;2.5806,3.0114,2.8834;1.9006,1.3919,2.7559;3.3739,1.6617,3.7009;4.7024,-.1513,.7649;4.4417,-.1364,2.5112;3.0892,-.4475,1.4279;5.5098,2.0836,2.7074;5.781,2.1931,.9671;4.9266,3.4887,1.8129; NProcShared=64 Mem=60GB OldChk=Me_tBu-DZ.chk Chk=Me_tBu.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=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 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=6,18=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=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_tBu Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_tBu.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00231 0.00292 0.00305 0.00379 0.00415 0.00446 0.00503 0.00707 0.00996 0.01067 0.01403 0.01697 0.01800 0.02151 0.02282 0.02411 0.02483 0.02635 0.02679 0.02833 0.02948 0.03190 0.04187 0.04343 0.04539 0.04581 0.04633 0.04644 0.04689 0.04711 0.04731 0.04800 0.04807 0.04894 0.04963 0.05140 0.05547 0.05611 0.05990 0.06143 0.06336 0.06396 0.06437 0.09873 0.11234 0.11573 0.11791 0.11871 0.11984 0.12077 0.12160 0.12450 0.12478 0.12666 0.12696 0.12883 0.13026 0.13507 0.13585 0.13979 0.14305 0.14468 0.14655 0.14715 0.14873 0.15341 0.15855 0.16043 0.16105 0.16456 0.16820 0.16869 0.17168 0.17562 0.17742 0.18017 0.18298 0.19053 0.19219 0.19624 0.20835 0.20908 0.21798 0.24177 0.26651 0.27143 0.27704 0.27802 0.27946 0.28206 0.30239 0.31112 0.31566 0.31861 0.33447 0.33458 0.33524 0.33587 0.33635 0.33738 0.34122 0.34171 0.34223 0.34270 0.34304 0.34385 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1.96789 1.94826 1.88680 1.87116 1.86700 1.93571 1.97095 1.90105 1.89652 1.88016 1.87644 1.95094 1.90674 1.97148 1.87177 1.88631 1.87239 1.91949 1.94943 1.94449 1.88142 1.88473 1.88184 1.96555 1.88311 1.99243 1.86022 1.87542 1.88104 1.96017 1.95262 1.91731 1.87284 1.87438 1.88308 1.96861 1.89821 1.96160 1.87836 1.88693 1.86561 1.91257 1.96881 1.95214 1.87467 1.87066 1.88080 -0.02241 -3.13069 3.11911 0.01083 0.00068 -3.13186 -3.14085 0.00980 0.02342 -3.02709 3.13130 0.08079 -0.00311 -3.10443 3.03956 -0.06176 1.83200 -1.21936 -1.21137 2.02046 -0.01788 3.12583 3.08276 -0.05671 -1.05174 2.86127 2.13070 -0.23947 0.01923 -3.13133 -3.12445 0.00818 0.91528 2.97652 -1.20145 -2.95762 -0.89638 1.20884 -0.86026 1.26981 -2.92173 3.01974 -1.13337 0.95827 1.87399 -2.30245 -0.20024 -1.36524 0.74150 2.84372 -0.36548 1.68265 -2.51026 2.87398 -1.36108 0.72920 -1.11425 1.01930 3.10262 3.01400 -1.13563 0.94768 1.00672 3.14027 -1.05960 1.03439 3.10318 -1.09757 -3.12381 -1.05502 1.02742 -1.11380 0.95499 3.03743 -3.12591 -1.03769 1.06807 1.05487 -3.14008 -1.03433 -0.96559 1.12264 -3.05480 -1.08211 1.02532 3.11623 3.13943 -1.03632 1.05459 1.12687 -3.04889 -0.95798 1.12956 -3.07128 -1.00913 -3.03853 -0.95619 1.10596 -1.02975 1.05259 3.11474 -3.11979 -1.03221 1.09146 0.97036 3.05793 -1.10158 -1.02835 1.05923 -3.10029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001050 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.774536e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3919 1.3848 1.0841 1.3967 1.0856 1.4113 1.584 1.398 1.4171 1.3908 1.0825 1.0846 1.4531 1.4492 1.6153 1.618 1.0895 1.0924 1.1018 1.0914 1.1028 1.0924 1.5473 1.5424 1.5409 1.0915 1.0916 1.0969 1.0945 1.0964 1.0916 1.0968 1.0943 1.0919 1.5422 1.551 1.5405 1.0935 1.0919 1.0965 1.0899 1.0964 1.0934 1.0965 1.0912 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9881 120.2412 120.7708 122.5055 118.1008 119.3665 117.826 117.0574 124.8879 119.5946 119.3544 121.0099 121.1128 120.1739 118.7133 119.9518 120.5137 119.5324 116.2498 117.1464 111.7362 117.286 117.5411 124.9488 111.3804 109.3223 112.3506 107.0542 107.9714 108.5843 110.1541 113.4747 108.6131 108.6397 108.0147 107.7828 109.9403 112.7537 111.6274 108.106 107.2096 106.971 110.9079 112.9258 108.9217 108.6627 107.7268 107.5122 111.7802 109.248 112.9577 107.2447 108.0779 107.2802 109.9783 111.6941 111.4116 107.7974 107.9874 107.8221 112.6179 107.8941 114.1572 106.5831 107.4538 107.776 112.3096 111.877 109.8533 107.3058 107.3941 107.8923 112.7926 108.7595 112.3916 107.6225 108.1134 106.8917 109.5818 112.8046 111.8495 107.4106 107.1812 107.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -1.2841 -179.3746 178.7113 0.6208 0.0374 -179.4437 -179.958 0.5609 1.344 -173.4338 179.4113 4.6335 -0.1814 -177.8739 174.1476 -3.5449 104.9724 -69.8603 -69.3961 115.7712 -1.0223 179.1 176.631 -3.2467 -60.2739 163.928 122.0672 -13.731 1.1021 -179.4117 -179.0185 0.4678 52.4517 170.5525 -68.8289 -169.4515 -51.3508 69.2679 -49.2865 72.7578 -167.4003 173.0243 -64.9314 54.9105 107.3663 -131.9264 -11.4768 -78.2248 42.4826 162.9322 -20.9372 96.4125 -143.8238 164.6668 -77.9835 41.7802 -63.8246 58.4179 177.7825 172.706 -65.0515 54.3131 57.697 179.9395 -60.6959 59.2689 177.8018 -62.8832 -178.9806 -60.4476 58.8673 -63.8149 54.718 174.033 -179.1007 -59.4545 61.1968 60.4439 -179.91 -59.2586 -55.321 64.3252 -175.0235 -61.998 58.7493 178.5492 179.8786 -59.3742 60.4258 64.5665 -174.6862 -54.8863 64.7197 -175.9706 -57.8181 -174.094 -54.7843 63.3682 -58.9993 60.3104 178.4628 -178.7521 -59.1428 62.5344 55.5961 175.2053 -63.1175 -58.922 60.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 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 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 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. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 1.00e+00 60 F 0.000000 1.393842 0.000000 2.448489 1.399319 0.000000 2.806433 2.407262 1.412863 0.000000 2.406820 2.758794 2.432206 1.398981 0.000000 1.387016 2.396375 2.818353 2.430039 1.392729 0.000000 1.085316 2.154954 3.425002 3.891652 3.395996 2.154299 0.000000 2.134868 1.087173 2.151389 3.396485 3.845801 3.372375 2.454335 0.000000 3.380930 3.842698 3.417193 2.157730 1.084110 2.138049 4.281808 4.929644 0.000000 2.152180 3.387697 3.904100 3.407633 2.146999 1.085827 2.493127 4.275121 2.450802 0.000000 4.226581 3.706621 2.442669 1.420883 2.455804 3.732583 5.311599 4.588393 2.692997 4.600397 0.000000 3.863597 2.551079 1.584744 2.656658 3.922004 4.396752 4.702942 2.700155 4.808678 5.482120 3.007389 0.000000 5.058593 4.354859 3.046288 2.436961 3.521997 4.714102 6.116784 5.087776 3.750305 5.600375 1.454426 3.151347 0.000000 4.974710 4.029907 2.744507 2.683109 3.942808 4.932342 5.977969 4.567295 4.417022 5.914365 2.109533 2.423301 1.091166 0.000000 6.073125 5.340912 3.980307 3.353117 4.411355 5.678486 7.142646 6.038809 4.491863 6.533901 2.089125 3.836179 1.093757 1.756792 0.000000 5.191195 4.672109 3.540683 2.819436 3.585893 4.730162 6.209417 5.449966 3.677600 5.505879 2.136493 3.899876 1.102636 1.774910 1.783003 0.000000 5.045099 4.834669 3.725380 2.446860 2.822362 4.201288 6.101533 5.806216 2.484858 4.819737 1.450047 4.414266 2.402815 3.350868 2.586007 2.773476 0.000000 4.883612 4.839427 3.904600 2.650526 2.718964 3.967914 5.881916 5.827494 2.317703 4.479713 2.092704 4.732914 3.348860 4.174997 3.577474 3.776356 1.092570 0.000000 5.258795 5.239527 4.255080 2.885805 2.895605 4.244658 6.278066 6.263553 2.261171 4.700839 2.146456 5.114861 2.744209 3.777912 2.997301 2.662923 1.103747 1.783163 0.000000 6.046453 5.699425 4.475608 3.347383 3.898705 5.272798 7.113505 6.602754 3.565694 5.907356 2.077058 4.851754 2.610396 3.565301 2.313097 3.105159 1.093801 1.769622 1.774437 0.000000 4.864156 3.662631 2.737397 3.473284 4.721334 5.296867 5.679114 3.768141 5.487390 6.340984 3.464460 1.617434 3.835815 3.297080 4.168549 4.821745 4.627965 4.763409 5.563112 4.823779 0.000000 6.006344 4.873793 3.677160 3.976937 5.303177 6.179912 6.929818 5.134973 5.849215 7.202928 3.374083 2.590097 3.439479 3.036998 3.355360 4.522542 4.330106 4.650299 5.300499 4.175622 1.548506 0.000000 5.777297 4.510332 3.925275 4.898672 6.086623 6.457973 6.408098 4.248228 6.926238 7.489860 4.999081 2.635294 5.251095 4.555954 5.532976 6.208331 6.166219 6.257669 7.105928 6.315815 1.543162 2.503770 0.000000 4.530899 3.645421 2.928748 3.357443 4.305556 4.807638 5.312459 3.930134 4.994560 5.739103 3.504228 2.611417 4.390726 4.184761 4.744654 5.352218 4.348306 4.124124 5.346912 4.641708 1.541729 2.487227 2.480382 0.000000 5.824624 4.852803 3.530584 3.433944 4.704924 5.756413 6.828595 5.332748 5.092989 6.727707 2.538722 2.852702 2.686056 2.614755 2.491510 3.787110 3.321792 3.716768 4.297316 3.089500 2.188391 1.092697 3.464869 2.705537 0.000000 6.562822 5.342911 4.143717 4.535843 5.920614 6.800835 7.475177 5.510110 6.478979 7.851244 3.884680 2.844293 3.526573 2.916415 3.352456 4.526720 4.920029 5.419406 5.781701 4.703608 2.216069 1.093045 2.819074 3.471731 1.776142 0.000000 6.798949 5.708924 4.591542 4.847694 6.096868 6.959941 7.687512 5.926627 6.587661 7.947294 4.208485 3.546173 4.399144 4.099645 4.166638 5.496978 4.948849 5.126382 5.985209 4.657546 2.171443 1.097943 2.675095 2.709181 1.770024 1.766218 0.000000 5.411824 4.191853 3.957199 5.098501 6.142245 6.273946 5.883496 3.725321 7.069920 7.265402 5.482143 2.894126 5.852231 5.143613 6.287441 6.730775 6.681365 6.679948 7.576353 6.977628 2.199470 3.480044 1.095581 2.764576 4.339151 3.833948 3.696324 0.000000 6.558965 5.377963 4.762469 5.576831 6.728083 7.152795 7.187736 5.173781 7.490283 8.147775 5.540675 3.580119 5.886156 5.304050 6.020698 6.911760 6.544900 6.539948 7.560010 6.574807 2.170754 2.727478 1.097469 2.657481 3.699075 3.163607 2.435059 1.765032 0.000000 6.404289 5.056841 4.431381 5.450875 6.719165 7.125867 7.031092 4.710165 7.563026 8.187804 5.459069 2.934961 5.424380 4.585585 5.647366 6.334764 6.699372 6.940947 7.587197 6.782553 2.211581 2.769099 1.093018 3.464054 3.807485 2.642695 3.011242 1.771067 1.762863 0.000000 5.544707 4.711177 4.022992 4.356214 5.253850 5.779472 6.275390 4.928629 5.841796 6.652154 4.313240 3.569187 5.175961 5.010308 5.346834 6.195995 4.962131 4.652206 6.023150 5.075693 2.178729 2.723682 2.667898 1.097780 3.044171 3.742062 2.482201 3.048318 2.372694 3.671359 0.000000 3.960184 3.173157 2.897716 3.539464 4.262305 4.439800 4.584221 3.325981 5.066326 5.322002 4.075190 2.860037 5.040772 4.788322 5.559498 5.894157 4.946604 4.613849 5.853299 5.416502 2.196800 3.466516 2.772883 1.095301 3.725630 4.357352 3.726604 2.606880 3.055033 3.807768 1.771997 0.000000 4.286237 3.615568 2.740627 2.691809 3.542958 4.249525 5.178864 4.183072 4.083905 5.130425 2.709556 2.869870 3.825124 3.883739 4.175727 4.741317 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5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88469 0.23600 0.23164 0.17416 0.75044 0.52790 0.51960 0.44191 0.45635 0.17805 0.23070 0.37642 0.12294 0.12869 0.06680 0.04357 0.00419 0.00972 0.00550 0.01861 0.02068 1.10442 0.88465 0.23519 0.23009 0.17169 0.75261 0.52418 0.51860 0.43341 0.45457 0.20242 0.23042 0.38054 -0.41099 0.27167 -0.01315 -0.03610 0.00400 0.01020 0.00602 0.01888 0.02199 1.10441 0.88457 0.24220 0.22513 0.17015 0.74884 0.55605 0.51386 0.42854 0.46275 0.18888 0.19867 0.36582 -0.25787 -0.03178 0.00990 -0.17775 0.00440 0.00795 0.00989 0.01608 0.01477 1.10452 0.88473 0.23499 0.21373 0.17471 0.75798 0.52981 0.50179 0.44500 0.39558 0.15163 0.10076 0.35359 0.06423 0.10058 0.15843 -0.00641 0.00596 0.01481 0.01398 0.03218 0.03061 1.10435 0.88468 0.23265 0.23261 0.17808 0.74898 0.51986 0.52262 0.44874 0.45205 0.17715 0.23925 0.39793 -0.30506 -0.12920 0.01790 0.01323 0.00390 0.00901 0.00591 0.01795 0.01887 1.10441 0.88467 0.23136 0.23797 0.16953 0.75413 0.52065 0.53207 0.43211 0.45661 0.25997 0.15845 0.36180 0.35218 0.06209 -0.02849 0.00723 0.00441 0.00400 0.01233 0.02284 0.01642 0.27254 0.49494 0.03521 -0.04875 0.00650 0.01193 0.00621 0.27438 0.49473 0.05952 -0.05269 0.00705 0.01173 0.00628 0.27358 0.48768 0.04951 -0.03919 0.00710 0.01195 0.00664 0.27270 0.49522 0.03068 -0.04259 0.01430 0.00428 0.00589 1.09532 0.89600 0.27687 0.23694 0.28005 0.83802 0.62499 0.55916 0.63280 0.69879 0.44966 0.32176 0.47636 -0.46395 -0.07103 -0.07346 -0.03495 0.00647 0.00548 0.00704 0.00548 0.00994 1.13305 0.85342 0.20454 0.02722 0.20890 0.66406 0.42851 0.07808 0.43093 0.47747 0.03507 0.03008 0.05756 0.17822 0.38968 -0.06388 0.53793 0.03172 0.03497 0.01088 0.01627 0.01192 1.10438 0.88479 0.21136 0.22126 0.20291 0.74001 0.50439 0.52021 0.49240 0.48410 0.27509 0.34317 0.25913 -0.00273 0.02530 -0.03876 -0.00973 0.01636 0.01837 0.01160 0.00498 0.01589 0.27584 0.47385 0.13098 0.15465 0.00868 0.00925 0.00546 0.27344 0.47787 0.04184 -0.02011 0.00705 0.00970 0.00450 0.27153 0.48026 0.05800 -0.02977 0.00612 0.00510 0.00937 1.10435 0.88490 0.21645 0.20367 0.21701 0.73748 0.51390 0.49254 0.51426 0.49351 0.30553 0.25840 0.31367 0.07309 -0.00175 -0.00754 -0.03890 0.00925 0.01507 0.01465 0.00659 0.02124 0.27319 0.47461 0.04747 0.01684 0.00678 0.00463 0.01012 0.27190 0.48109 0.06982 -0.00436 0.00823 0.00531 0.00738 0.27330 0.48213 0.04486 0.00697 0.00758 0.00842 0.00540 1.10442 0.88508 0.20578 0.19707 0.21855 0.72169 0.50030 0.49037 0.52689 0.52010 0.30492 0.27332 0.32361 -0.29031 -0.05888 -0.13003 0.13154 0.01447 0.01586 0.00808 0.01228 0.01632 1.10432 0.88483 0.21581 0.20946 0.21644 0.73401 0.50925 0.50072 0.50928 0.50109 0.34212 0.27426 0.35612 0.21306 0.06020 -0.00550 0.00645 0.00881 0.01375 0.00419 0.00672 0.01297 1.10432 0.88488 0.21150 0.21356 0.21645 0.73442 0.50187 0.50560 0.50849 0.49262 0.29986 0.29256 0.35698 0.05094 -0.00111 -0.01966 0.00088 0.01010 0.01435 0.00242 0.01073 0.00942 1.10431 0.88485 0.21566 0.21800 0.20858 0.73549 0.50934 0.51249 0.49688 0.48431 0.29685 0.35722 0.29532 0.00762 -0.01132 0.01934 0.02764 0.01456 0.01130 0.00217 0.00401 0.01480 0.27279 0.46387 0.05788 0.00732 0.00946 0.00884 0.00492 0.27366 0.47534 0.06215 0.01062 0.00851 0.00476 0.00951 0.27136 0.47825 0.06319 -0.00939 0.00655 0.00444 0.01084 0.27268 0.48063 0.05259 -0.00760 0.00591 0.01119 0.00488 0.27196 0.47693 0.06425 -0.00379 0.00583 0.00470 0.01133 0.27386 0.47963 0.06640 -0.00138 0.00928 0.00481 0.00873 0.27247 0.48097 0.06655 -0.01792 0.00631 0.00498 0.01043 0.27246 0.48207 0.05379 -0.02825 0.00688 0.01053 0.00462 0.27269 0.46940 0.05293 -0.05152 0.00845 0.00968 0.00480 1.10442 0.88510 0.20591 0.19768 0.21745 0.72069 0.50005 0.49032 0.52445 0.52130 0.30302 0.29588 0.32018 -0.35632 -0.00429 -0.08219 0.16869 0.01465 0.01521 0.00890 0.01508 0.01284 1.10431 0.88484 0.21731 0.21690 0.20827 0.73482 0.51160 0.50889 0.49636 0.48009 0.31399 0.34281 0.29017 0.02792 0.00363 -0.00308 0.05318 0.01348 0.01055 0.00447 0.00936 0.00877 1.10432 0.88486 0.21710 0.20515 0.21886 0.73408 0.50964 0.49351 0.51401 0.49965 0.34607 0.25002 0.35748 0.06418 -0.01948 0.00874 -0.00349 0.00868 0.00985 0.00815 0.00725 0.01246 1.10432 0.88484 0.20951 0.21516 0.21728 0.73454 0.49974 0.50656 0.51013 0.48685 0.27841 0.31966 0.35302 0.04283 0.03486 0.00096 -0.00558 0.00890 0.01538 0.00285 0.01354 0.00620 0.27307 0.48240 0.07307 -0.00609 0.00534 0.01251 0.00483 0.27265 0.47397 0.04566 -0.04103 0.01116 0.00683 0.00467 0.27237 0.47880 0.06239 -0.01792 0.00647 0.00540 0.00987 0.27360 0.47296 0.06400 0.01153 0.00832 0.00509 0.00965 0.27113 0.47669 0.06112 -0.00503 0.00618 0.00482 0.01099 0.27277 0.48257 0.06608 0.00110 0.01060 0.00685 0.00517 0.27187 0.47726 0.06264 -0.01055 0.00572 0.00538 0.01069 0.27368 0.47832 0.06243 -0.00973 0.00811 0.00521 0.00960 0.27279 0.48052 0.05960 -0.01143 0.00472 0.01258 0.00494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C H H H H N B C H H H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.532944 0.004681 0.314570 -0.263192 0.208539 -0.556728 0.221426 0.199001 0.202738 0.219522 0.222232 -0.776627 -0.284484 -0.058708 0.205702 0.199392 -0.347380 0.166358 0.160627 0.171336 0.008583 -0.678358 -0.401178 -0.409419 0.174927 0.155457 0.174751 0.179713 0.168801 0.158672 0.176213 0.197909 0.233573 -0.079032 -0.438657 -0.431105 -0.439948 0.154875 0.226076 0.182627 0.154849 0.174095 0.154864 0.176988 0.172370 0.176291 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.361350 -0.358285 -0.351149 -0.318389 -0.277531 0.035307 0.038185 0.046112 0.048409 0.049197 1.310991 1.408159 1.354394 1.201292 1.509810 0.952734 0.195056 0.142263 0.184144 0.251013 7.026891959381D+02 0.1553 1.3569 0.3475 1.4093 -112.8496 -99.9146 -120.2567 1.4493 2.6274 -0.2767 -1.8427 11.0924 -9.2497 1.4493 2.6274 -0.2767 -787.1825 -766.3190 -32.2730 -246.2526 -283.8631 -4.0035 -260.7372 -298.7513 -13.1347 8.2251 -6469.2370 -5562.6215 -1541.5333 -1765.1786 -110.5183 -1627.4967 45.7249 -130.3993 60.5330 -2074.6226 -1329.7555 -1300.9426 36.3449 -11.4430 -588.3023 0 -706.1397306 4.623E-9 1.673E-6 -1.3699707,8.2469132,-6.8769425,1.0775198,1.9534322,-0.2056872 C01 [X(C16H28B1N1)] 0.0611057 0.5338491 0.1367142 -0.000002182 -0.000002506 0.000000230 -0.000000849 -0.000001900 0.000000215 0.000005802 0.000002676 -0.000000196 -0.000002106 0.000000212 -0.000001128 0.000000690 0.000003807 -0.000000364 -0.000003186 0.000001500 -0.000000513 -0.000002006 -0.000000836 -0.000000327 0.000001139 -0.000001781 0.000000097 -0.000001113 0.000003843 0.000000112 -0.000002528 0.000001832 -0.000000681 0.000001634 0.000004739 -0.000000534 -0.000002098 0.000000853 0.000000654 -0.000004338 0.000000495 0.000000067 0.000001429 -0.000003751 0.000000518 0.000003143 0.000001794 -0.000000346 0.000001453 0.000001015 0.000002129 0.000001644 -0.000000727 0.000003501 -0.000000186 -0.000000011 -0.000001475 -0.000000009 0.000001850 0.000000009 0.000002580 0.000002279 -0.000000849 -0.000000129 0.000000406 -0.000000047 0.000000788 -0.000002724 -0.000000061 -0.000002290 0.000001182 -0.000000946 0.000001459 0.000000165 0.000001317 0.000001633 -0.000000153 -0.000003204 0.000002262 -0.000000294 0.000001791 0.000001909 0.000000278 -0.000000733 -0.000001156 -0.000002159 -0.000000213 0.000001345 -0.000001193 -0.000001138 0.000001567 -0.000001089 0.000001553 0.000000648 0.000000338 -0.000001802 -0.000001340 -0.000000683 -0.000000000 0.000000461 0.000000610 -0.000000551 -0.000000133 -0.000000380 -0.000000044 0.000001119 -0.000001225 -0.000000933 -0.000001058 0.000001944 0.000000576 -0.000002338 -0.000002107 0.000001511 -0.000000634 0.000001335 0.000000662 -0.000002237 -0.000000792 -0.000000471 -0.000000453 -0.000000876 0.000001748 0.000000328 -0.000001813 -0.000001328 -0.000000308 -0.000002181 0.000001086 -0.000003106 -0.000001819 -0.000000548 0.000000955 -0.000001261 0.000001565 0.000001507 -0.000001595 -0.000001468 0.000000286 0.000000702 0.000000559 216.9888999999999 AuxInfo=1/0/N:22,23,24,35,36,37,13,17,1,6,2,5,3,4,21,34,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:46nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s12;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-.7037,.8876,.2505;.6832,.9538,.3489;1.3911,2.1466,.185;.6516,3.3231,-.0617;-.7429,3.2589,-.1369;-1.4155,2.0501,.0065;-1.2144,-.062,.3638;1.2276,.0322,.5302;-1.3203,4.1579,-.3111;-2.4975,2.0284,-.0659;1.339,4.5432,-.2782;2.972,2.0493,.1646;2.1856,5.0054,.8086;2.8814,4.23,1.1276;2.7847,5.8518,.4652;1.6027,5.3218,1.6883;.5862,5.63,-.8716;.0562,5.2797,-1.759;-.1437,6.0865,-.1823;1.2854,6.41,-1.1815;3.7047,2.1987,-1.2672;4.417,3.5695,-1.3549;4.7539,1.0964,-1.5183;2.6965,2.1335,-2.4306;3.6951,4.3871,-1.3119;5.1573,3.7153,-.566;4.9413,3.6371,-2.3161;4.3084,.0972,-1.4875;5.1855,1.2291,-2.5175;5.578,1.1221,-.803;3.2235,2.2215,-3.3885;2.1468,1.1874,-2.437;1.9668,2.9436,-2.3716;3.7168,1.6814,1.5531;2.8445,1.9759,2.7902;3.9901,.1547,1.5573;5.0639,2.4009,1.7557;2.5959,3.037,2.8798;1.9033,1.4228,2.7654;3.3811,1.6869,3.7016;4.6872,-.1517,.7775;4.4296,-.1221,2.5229;3.0747,-.4326,1.4449;5.5119,2.0818,2.7043;5.7833,2.1822,.9649;4.9419,3.4877,1.805; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_tBu ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:22,23,24,35,36,37,13,17,1,6,2,5,3,4,21,34,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:46nC3C3C3C3C3C3HHHHNBCHHHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s12;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-.7037,.8876,.2505;.6832,.9538,.3489;1.3911,2.1466,.185;.6516,3.3231,-.0617;-.7429,3.2589,-.1369;-1.4155,2.0501,.0065;-1.2144,-.062,.3638;1.2276,.0322,.5302;-1.3203,4.1579,-.3111;-2.4975,2.0284,-.0659;1.339,4.5432,-.2782;2.972,2.0493,.1646;2.1856,5.0054,.8086;2.8814,4.23,1.1276;2.7847,5.8518,.4652;1.6027,5.3218,1.6883;.5862,5.63,-.8716;.0562,5.2797,-1.759;-.1437,6.0865,-.1823;1.2854,6.41,-1.1815;3.7047,2.1987,-1.2672;4.417,3.5695,-1.3549;4.7539,1.0964,-1.5183;2.6965,2.1335,-2.4306;3.6951,4.3871,-1.3119;5.1573,3.7153,-.566;4.9413,3.6371,-2.3161;4.3084,.0972,-1.4875;5.1855,1.2291,-2.5175;5.578,1.1221,-.803;3.2235,2.2215,-3.3885;2.1468,1.1874,-2.437;1.9668,2.9436,-2.3716;3.7168,1.6814,1.5531;2.8445,1.9759,2.7902;3.9901,.1547,1.5574;5.0639,2.4009,1.7557;2.5959,3.037,2.8798;1.9033,1.4228,2.7654;3.3811,1.6869,3.7016;4.6872,-.1517,.7775;4.4296,-.1221,2.5229;3.0747,-.4326,1.4449;5.5119,2.0818,2.7043;5.7833,2.1822,.9649;4.9419,3.4877,1.805; Me_tBu Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3919 1.3848 1.0841 1.3967 1.0856 1.4113 1.584 1.398 1.4171 1.3908 1.0825 1.0846 1.4531 1.4492 1.6153 1.618 1.0895 1.0924 1.1018 1.0914 1.1028 1.0924 1.5473 1.5424 1.5409 1.0915 1.0916 1.0969 1.0945 1.0964 1.0916 1.0968 1.0943 1.0919 1.5422 1.551 1.5405 1.0935 1.0919 1.0965 1.0899 1.0964 1.0934 1.0965 1.0912 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9881 120.2412 120.7708 122.5055 118.1008 119.3665 117.826 117.0574 124.8879 119.5946 119.3544 121.0099 121.1128 120.1739 118.7133 119.9518 120.5137 119.5324 116.2498 117.1464 111.7362 117.286 117.5411 124.9488 111.3804 109.3223 112.3506 107.0542 107.9714 108.5843 110.1541 113.4747 108.6131 108.6397 108.0147 107.7828 109.9403 112.7537 111.6274 108.106 107.2096 106.971 110.9079 112.9258 108.9217 108.6627 107.7268 107.5122 111.7802 109.248 112.9577 107.2447 108.0779 107.2802 109.9783 111.6941 111.4116 107.7974 107.9874 107.8221 112.6179 107.8941 114.1572 106.5831 107.4538 107.776 112.3096 111.877 109.8533 107.3058 107.3941 107.8923 112.7926 108.7595 112.3916 107.6225 108.1134 106.8917 109.5818 112.8046 111.8495 107.4106 107.1812 107.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -1.2841 -179.3746 178.7113 0.6208 0.0374 -179.4437 -179.958 0.5609 1.344 -173.4338 179.4113 4.6335 -0.1814 -177.8739 174.1476 -3.5449 104.9724 -69.8603 -69.3961 115.7712 -1.0223 179.1 176.631 -3.2467 -60.2739 163.928 122.0672 -13.731 1.1021 -179.4117 -179.0185 0.4678 52.4517 170.5525 -68.8289 -169.4515 -51.3508 69.2679 -49.2865 72.7578 -167.4003 173.0243 -64.9314 54.9105 107.3663 -131.9264 -11.4768 -78.2248 42.4826 162.9322 -20.9372 96.4125 -143.8238 164.6668 -77.9835 41.7802 -63.8246 58.4179 177.7825 172.706 -65.0515 54.3131 57.697 179.9395 -60.6959 59.2689 177.8018 -62.8832 -178.9806 -60.4476 58.8673 -63.8149 54.718 174.033 -179.1007 -59.4545 61.1968 60.4439 -179.91 -59.2586 -55.321 64.3252 -175.0235 -61.998 58.7493 178.5492 179.8786 -59.3742 60.4258 64.5665 -174.6862 -54.8863 64.7197 -175.9706 -57.8181 -174.094 -54.7843 63.3682 -58.9993 60.3104 178.4628 -178.7521 -59.1428 62.5344 55.5961 175.2053 -63.1175 -58.922 60.6873 -177.6355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00222 0.00265 0.00294 0.00362 0.00409 0.00431 0.00479 0.00666 0.00919 0.01027 0.01348 0.01661 0.01793 0.02122 0.02240 0.02376 0.02455 0.02556 0.02667 0.02835 0.02965 0.03204 0.04169 0.04271 0.04457 0.04498 0.04541 0.04549 0.04591 0.04611 0.04630 0.04702 0.04714 0.04796 0.04875 0.05110 0.05512 0.05568 0.05939 0.06023 0.06212 0.06267 0.06291 0.09900 0.11062 0.11422 0.11574 0.11618 0.11743 0.11821 0.11971 0.12262 0.12295 0.12433 0.12544 0.12644 0.12775 0.13288 0.13402 0.13843 0.14122 0.14357 0.14477 0.14513 0.14771 0.15271 0.15653 0.15849 0.15924 0.16230 0.16409 0.16706 0.16961 0.17317 0.17556 0.17815 0.18052 0.18949 0.19223 0.19473 0.20632 0.20761 0.21907 0.24085 0.26213 0.26894 0.27447 0.27538 0.27780 0.28004 0.30059 0.31011 0.31162 0.31403 0.32951 0.32973 0.33022 0.33078 0.33141 0.33277 0.33656 0.33702 0.33713 0.33887 0.33904 0.33930 0.34069 0.34155 0.34230 0.34314 0.34442 0.34494 0.34587 0.34739 0.34859 0.35295 0.35376 0.35949 0.36186 0.36246 0.37111 0.37546 0.38681 0.39955 0.41133 0.45777 0.47469 0.48862 0.50302 0.52062 0.56249 Angle between quadratic step and forces= 77.50 degrees. 1 2 0.00022077 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.63040 2.61683 2.04864 2.63946 2.05157 2.66696 2.99327 2.64182 2.67784 2.62824 2.04572 2.04962 2.74594 2.73851 3.05248 3.05760 2.05893 2.06425 2.08201 2.06242 2.08404 2.06436 2.92406 2.91466 2.91180 2.06261 2.06287 2.07290 2.06825 2.07198 2.06283 2.07266 2.06793 2.06338 2.91430 2.93098 2.91112 2.06640 2.06344 2.07200 2.05965 2.07191 2.06617 2.07207 2.06208 2.06879 2.07673 2.09860 2.10785 2.13812 2.06125 2.08334 2.05645 2.04304 2.17971 2.08732 2.08313 2.11202 2.11382 2.09743 2.07194 2.09355 2.10336 2.08623 2.02894 2.04459 1.95016 2.04703 2.05148 2.18077 1.94396 1.90803 1.96089 1.86845 1.88446 1.89515 1.92255 1.98051 1.89566 1.89612 1.88521 1.88117 1.91882 1.96792 1.94827 1.88681 1.87116 1.86700 1.93571 1.97093 1.90104 1.89652 1.88019 1.87644 1.95093 1.90674 1.97148 1.87177 1.88632 1.87239 1.91948 1.94943 1.94450 1.88142 1.88474 1.88185 1.96555 1.88311 1.99242 1.86023 1.87542 1.88105 1.96017 1.95262 1.91730 1.87284 1.87438 1.88308 1.96860 1.89821 1.96160 1.87837 1.88693 1.86561 1.91256 1.96881 1.95214 1.87467 1.87067 1.88080 -0.02241 -3.13068 3.11910 0.01083 0.00065 -3.13188 -3.14086 0.00979 0.02346 -3.02699 3.13132 0.08087 -0.00317 -3.10449 3.03945 -0.06187 1.83211 -1.21929 -1.21119 2.02059 -0.01784 3.12588 3.08279 -0.05666 -1.05198 2.86108 2.13047 -0.23965 0.01924 -3.13132 -3.12446 0.00816 0.91545 2.97670 -1.20129 -2.95749 -0.89624 1.20895 -0.86021 1.26986 -2.92169 3.01984 -1.13327 0.95837 1.87389 -2.30255 -0.20031 -1.36528 0.74146 2.84370 -0.36542 1.68272 -2.51020 2.87398 -1.36107 0.72920 -1.11395 1.01958 3.10289 3.01429 -1.13536 0.94794 1.00700 3.14054 -1.05934 1.03444 3.10323 -1.09752 -3.12380 -1.05501 1.02743 -1.11378 0.95501 3.03745 -3.12590 -1.03768 1.06809 1.05494 -3.14002 -1.03426 -0.96553 1.12269 -3.05474 -1.08207 1.02537 3.11627 3.13947 -1.03627 1.05463 1.12690 -3.04885 -0.95795 1.12957 -3.07127 -1.00912 -3.03851 -0.95617 1.10598 -1.02973 1.05261 3.11476 -3.11981 -1.03224 1.09143 0.97033 3.05791 -1.10161 -1.02838 1.05919 -3.10032 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00010 -0.00002 -0.00008 0.00006 0.00005 0.00012 0.00011 -0.00012 -0.00007 -0.00018 -0.00013 -0.00004 -0.00005 -0.00003 -0.00005 0.00023 0.00018 0.00022 0.00018 -0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00017 -0.00015 -0.00012 -0.00013 -0.00011 -0.00005 -0.00005 -0.00005 -0.00010 -0.00010 -0.00010 0.00007 0.00008 0.00006 0.00002 0.00002 0.00000 -0.00005 -0.00006 -0.00006 0.00001 -0.00001 -0.00000 -0.00028 -0.00027 -0.00026 -0.00027 -0.00026 -0.00025 -0.00027 -0.00026 -0.00025 -0.00004 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00010 -0.00002 -0.00008 0.00006 0.00005 0.00012 0.00011 -0.00012 -0.00007 -0.00018 -0.00013 -0.00004 -0.00005 -0.00003 -0.00005 0.00023 0.00018 0.00022 0.00018 -0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00017 -0.00015 -0.00012 -0.00013 -0.00011 -0.00005 -0.00005 -0.00005 -0.00010 -0.00010 -0.00010 0.00007 0.00008 0.00006 0.00002 0.00002 0.00000 -0.00005 -0.00006 -0.00006 0.00001 -0.00001 -0.00000 -0.00028 -0.00027 -0.00026 -0.00027 -0.00026 -0.00025 -0.00027 -0.00026 -0.00025 -0.00004 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 2.63041 2.61684 2.04865 2.63948 2.05158 2.66698 2.99328 2.64183 2.67785 2.62825 2.04572 2.04963 2.74593 2.73851 3.05250 3.05763 2.05894 2.06426 2.08201 2.06243 2.08404 2.06436 2.92406 2.91467 2.91179 2.06262 2.06288 2.07290 2.06825 2.07198 2.06284 2.07266 2.06793 2.06338 2.91431 2.93098 2.91113 2.06640 2.06345 2.07201 2.05966 2.07191 2.06618 2.07207 2.06209 2.06880 2.07673 2.09861 2.10785 2.13814 2.06125 2.08333 2.05645 2.04300 2.17975 2.08731 2.08315 2.11201 2.11382 2.09743 2.07193 2.09356 2.10336 2.08623 2.02896 2.04460 1.95017 2.04704 2.05146 2.18076 1.94394 1.90804 1.96091 1.86844 1.88444 1.89516 1.92255 1.98051 1.89566 1.89612 1.88521 1.88117 1.91886 1.96790 1.94826 1.88680 1.87116 1.86700 1.93571 1.97094 1.90105 1.89652 1.88016 1.87644 1.95094 1.90674 1.97148 1.87177 1.88631 1.87239 1.91949 1.94943 1.94449 1.88142 1.88473 1.88184 1.96555 1.88311 1.99243 1.86022 1.87542 1.88104 1.96017 1.95262 1.91731 1.87284 1.87438 1.88308 1.96861 1.89822 1.96160 1.87836 1.88693 1.86561 1.91257 1.96881 1.95214 1.87467 1.87066 1.88080 -0.02241 -3.13069 3.11911 0.01083 0.00068 -3.13186 -3.14085 0.00980 0.02342 -3.02709 3.13129 0.08079 -0.00311 -3.10443 3.03957 -0.06176 1.83200 -1.21936 -1.21137 2.02046 -0.01788 3.12583 3.08276 -0.05671 -1.05175 2.86127 2.13070 -0.23947 0.01923 -3.13133 -3.12445 0.00818 0.91529 2.97653 -1.20144 -2.95761 -0.89637 1.20884 -0.86026 1.26981 -2.92173 3.01974 -1.13337 0.95827 1.87397 -2.30247 -0.20025 -1.36526 0.74148 2.84371 -0.36547 1.68266 -2.51026 2.87398 -1.36107 0.72920 -1.11423 1.01932 3.10263 3.01401 -1.13562 0.94769 1.00673 3.14028 -1.05959 1.03440 3.10319 -1.09756 -3.12380 -1.05501 1.02742 -1.11379 0.95500 3.03744 -3.12592 -1.03769 1.06807 1.05488 -3.14008 -1.03432 -0.96559 1.12264 -3.05479 -1.08212 1.02531 3.11622 3.13943 -1.03632 1.05458 1.12686 -3.04889 -0.95798 1.12956 -3.07128 -1.00913 -3.03853 -0.95619 1.10596 -1.02975 1.05259 3.11474 -3.11978 -1.03220 1.09147 0.97036 3.05794 -1.10158 -1.02835 1.05923 -3.10029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001048 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.937731e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 34 34 34 35 35 35 36 36 36 37 37 37 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 34 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 1.3919 1.3848 1.0841 1.3967 1.0856 1.4113 1.584 1.398 1.4171 1.3908 1.0825 1.0846 1.4531 1.4492 1.6153 1.618 1.0895 1.0924 1.1018 1.0914 1.1028 1.0924 1.5473 1.5424 1.5409 1.0915 1.0916 1.0969 1.0945 1.0964 1.0916 1.0968 1.0943 1.0919 1.5422 1.551 1.5405 1.0935 1.0919 1.0965 1.0899 1.0964 1.0934 1.0965 1.0912 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 25 25 26 21 21 21 28 28 29 21 21 21 31 31 32 12 12 12 35 35 36 34 34 34 38 38 39 34 34 34 41 41 42 34 34 34 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 34 34 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9881 120.2412 120.7708 122.5055 118.1008 119.3665 117.826 117.0574 124.8879 119.5946 119.3544 121.0099 121.1128 120.1739 118.7133 119.9518 120.5137 119.5324 116.2498 117.1464 111.7362 117.286 117.5411 124.9488 111.3804 109.3223 112.3506 107.0542 107.9714 108.5843 110.1541 113.4747 108.6131 108.6397 108.0147 107.7828 109.9403 112.7537 111.6274 108.106 107.2096 106.971 110.9079 112.9258 108.9217 108.6627 107.7268 107.5122 111.7802 109.248 112.9577 107.2447 108.0779 107.2802 109.9783 111.6941 111.4116 107.7974 107.9874 107.8221 112.6179 107.8941 114.1572 106.5831 107.4538 107.776 112.3096 111.877 109.8533 107.3058 107.3941 107.8923 112.7926 108.7595 112.3916 107.6225 108.1134 106.8917 109.5818 112.8046 111.8495 107.4106 107.1812 107.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 34 34 34 3 3 3 21 21 21 12 12 12 23 23 23 24 24 24 12 12 12 22 22 22 24 24 24 12 12 12 22 22 22 23 23 23 12 12 12 36 36 36 37 37 37 12 12 12 35 35 35 37 37 37 12 12 12 35 35 35 36 36 1 1 1 1 1 1 1 1 2 2 2 2 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 34 34 34 34 34 34 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 34 21 34 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 35 36 37 35 36 37 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -1.2841 -179.3746 178.7113 0.6208 0.0374 -179.4437 -179.958 0.5609 1.344 -173.4338 179.4113 4.6335 -0.1814 -177.8739 174.1476 -3.5449 104.9724 -69.8603 -69.3961 115.7712 -1.0223 179.1 176.631 -3.2467 -60.2739 163.928 122.0672 -13.731 1.1021 -179.4117 -179.0185 0.4678 52.4517 170.5525 -68.8289 -169.4515 -51.3508 69.2679 -49.2865 72.7578 -167.4003 173.0243 -64.9314 54.9105 107.3663 -131.9264 -11.4768 -78.2248 42.4826 162.9322 -20.9372 96.4125 -143.8238 164.6668 -77.9835 41.7802 -63.8246 58.4179 177.7825 172.706 -65.0515 54.3131 57.697 179.9395 -60.6959 59.2689 177.8018 -62.8832 -178.9806 -60.4476 58.8673 -63.8149 54.718 174.033 -179.1007 -59.4545 61.1968 60.4439 -179.91 -59.2586 -55.321 64.3252 -175.0235 -61.998 58.7493 178.5492 179.8786 -59.3742 60.4258 64.5665 -174.6862 -54.8863 64.7197 -175.9706 -57.8181 -174.094 -54.7843 63.3682 -58.9993 60.3104 178.4628 -178.7521 -59.1428 62.5344 55.5961 175.2053 -63.1175 -58.922 60.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.391949 0.000000 2.444986 1.396743 0.000000 2.804651 2.404772 1.411296 0.000000 2.403135 2.753763 2.427938 1.397989 0.000000 1.384768 2.392356 2.813953 2.428595 1.390804 0.000000 1.084095 2.152389 3.420336 3.888648 3.391401 2.151490 0.000000 2.130666 1.085645 2.148662 3.392917 3.839213 3.366276 2.449422 0.000000 3.375018 3.836105 3.412224 2.155833 1.082546 2.133756 4.274840 4.921477 0.000000 2.149227 3.382786 3.898483 3.404829 2.144258 1.084615 2.490122 4.268028 2.445531 0.000000 4.220868 3.702257 2.441419 1.417054 2.450226 3.726123 5.304664 4.584165 2.687320 4.592156 0.000000 3.855861 2.544136 1.583971 2.656682 3.918480 4.390319 4.692829 2.691681 4.805879 5.474344 3.013643 0.000000 5.061281 4.345583 3.031972 2.437402 3.538404 4.727112 6.118545 5.072304 3.776738 5.617735 1.453088 3.126026 0.000000 4.979340 4.021381 2.729403 2.684888 3.959409 4.946902 5.981597 4.551174 4.441756 5.933240 2.110190 2.385599 1.089541 0.000000 6.071166 5.331066 3.968495 3.349967 4.419213 5.683789 7.139758 6.024678 4.508140 6.542337 2.086890 3.819008 1.092353 1.754545 0.000000 5.200926 4.660365 3.519497 2.821722 3.617803 4.758404 6.218993 5.427913 3.727793 5.543955 2.131410 3.860911 1.101751 1.772485 1.781628 0.000000 5.041183 4.833780 3.727981 2.445815 2.815695 4.194478 6.096461 5.806150 2.473053 4.809328 1.449157 4.425722 2.402328 3.350258 2.582539 2.771493 0.000000 4.889450 4.852816 3.921376 2.657793 2.711735 3.964045 5.886819 5.843708 2.291228 4.467553 2.093094 4.757903 3.346975 4.173205 3.566364 3.778541 1.091386 0.000000 5.246858 5.225886 4.244162 2.878086 2.890661 4.236223 6.264830 6.248370 2.262817 4.692726 2.142315 5.111445 2.752530 3.783312 3.008329 2.670925 1.102824 1.782338 0.000000 6.041897 5.698653 4.478236 3.344367 3.890298 5.264525 7.107988 6.603742 3.552370 5.895181 2.074602 4.865427 2.596878 3.554055 2.295878 3.085560 1.092410 1.766893 1.773543 0.000000 4.843213 3.645729 2.732041 3.469712 4.709868 5.278332 5.654049 3.749748 5.477524 6.319729 3.474328 1.615302 3.807120 3.246344 4.146390 4.786185 4.653494 4.800601 5.576894 4.857470 0.000000 5.999366 4.866910 3.681288 3.988937 5.310824 6.179037 6.917709 5.122410 5.861116 7.200473 3.403128 2.590038 3.423696 2.992835 3.344522 4.500267 4.376530 4.701535 5.339480 4.231434 1.547345 0.000000 5.740890 4.480828 3.913085 4.889642 6.066264 6.426177 6.364309 4.214732 6.908394 7.453866 5.007916 2.629699 5.224078 4.508473 5.515950 6.169855 6.192002 6.294902 7.118416 6.354340 1.542374 2.501316 0.000000 4.505862 3.629257 2.923286 3.347952 4.284590 4.780738 5.284367 3.916647 4.972475 5.707946 3.504603 2.611157 4.359069 4.134005 4.713706 5.322378 4.371410 4.161818 5.361667 4.673276 1.540857 2.485830 2.478012 0.000000 5.834172 4.859784 3.545211 3.458061 4.727516 5.772195 6.834137 5.333582 5.119444 6.742707 2.577611 2.858023 2.675327 2.576373 2.476315 3.775356 3.376975 3.773366 4.347460 3.148934 2.188847 1.091488 3.462962 2.706897 0.000000 6.558567 5.336774 4.148369 4.550798 5.933380 6.804616 7.465341 5.496373 6.497740 7.854406 3.917579 2.843469 3.519221 2.883233 3.355163 4.505385 4.965298 5.467322 5.819827 4.757264 2.214018 1.091625 2.815746 3.469048 1.773567 0.000000 6.783316 5.695082 4.591322 4.856150 6.099315 6.951367 7.665328 5.906649 6.595326 7.936368 4.236742 3.543048 4.385138 4.056269 4.158221 5.479023 5.002433 5.183801 6.033980 4.726623 2.167565 1.096931 2.669615 2.704198 1.767399 1.765090 0.000000 5.363480 4.153174 3.938009 5.080527 6.110387 6.229689 5.826999 3.683339 7.039606 7.215997 5.481468 2.885488 5.819728 5.094607 6.265012 6.686110 6.696722 6.709218 7.576046 7.005977 2.197610 3.476601 1.094468 2.763060 4.337087 3.828942 3.690323 0.000000 6.516257 5.344476 4.747873 5.565246 6.703252 7.114620 7.136353 5.136776 7.468034 8.104152 5.549110 3.572922 5.858536 5.253603 6.002415 6.875734 6.574944 6.579665 7.579385 6.620921 2.167046 2.723894 1.096444 2.649625 3.694227 3.160703 2.428718 1.763959 0.000000 6.373814 5.031424 4.422213 5.446439 6.705527 7.101128 6.992896 4.678896 7.552837 8.159571 5.472493 2.930433 5.402402 4.545111 5.637462 6.296679 6.726354 6.977819 7.600556 6.821393 2.209963 2.764505 1.091602 3.460516 3.803199 2.637795 3.003375 1.769442 1.762056 0.000000 5.517714 4.693514 4.016587 4.346970 5.232789 5.751177 6.244135 4.912566 5.819488 6.618660 4.314588 3.566152 5.142304 4.954388 5.312491 6.165514 4.990798 4.694642 6.046134 5.115701 2.175328 2.716096 2.665586 1.096804 3.037202 3.733301 2.470771 3.050200 2.364940 3.665675 0.000000 3.929119 3.155664 2.892372 3.526893 4.234661 4.405087 4.550035 3.314164 5.036286 5.281896 4.071157 2.862160 5.011282 4.743741 5.530505 5.865848 4.962123 4.645144 5.859261 5.440020 2.195066 3.464041 2.765695 1.094301 3.728459 4.353663 3.718200 2.600529 3.040087 3.800999 1.770362 0.000000 4.270221 3.606742 2.739106 2.685074 3.526492 4.230127 5.161042 4.176546 4.065135 5.107227 2.708346 2.870985 3.796402 3.838658 4.144127 4.719278 3.372331 3.079430 4.373171 3.727757 2.189722 2.725604 3.450795 1.091894 2.488704 3.746326 3.054714 3.790403 3.649768 4.338128 1.770555 1.766673 0.000000 4.676345 3.344022 2.738068 3.833802 5.023303 5.372950 5.363841 3.156365 5.914477 6.431110 4.146895 1.618014 3.734664 2.715537 4.409576 4.211962 5.592012 6.108802 6.108985 5.979035 2.867319 3.537159 3.294112 4.137054 3.940660 3.271424 4.504919 3.479183 4.350947 3.054181 4.995412 4.316203 4.478700 0.000000 4.497137 3.416971 2.988090 3.841451 4.804480 5.089384 5.149253 3.391166 5.632476 6.057774 4.274566 2.629750 3.679496 2.801170 4.520164 3.735162 5.644508 6.275728 5.887425 6.153550 4.153577 4.711119 4.794065 5.225326 4.833675 4.431611 5.764595 4.896077 5.848908 4.594867 6.195215 5.332189 5.324587 1.542183 0.000000 4.927157 3.610361 3.550482 4.879087 5.908297 5.934479 5.343980 2.949849 6.907781 6.945098 5.445718 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-706.139730625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 1.04D+02 2.95D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 9.08D+00 3.95D-01. 138 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.99D-01 5.25D-02. 138 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 1.90D-03 5.24D-03. 138 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 1.57D-05 3.28D-04. 138 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 1.07D-07 2.44D-05. 135 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 6.70D-10 2.09D-06. 35 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 3.67D-12 1.43D-07. 3 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.98D-14 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1001 with 141 vectors. Isotropic polarizability for W= 0.000000 240.30 Bohr**3. 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88469 0.23600 0.23164 0.17416 0.75044 0.52790 0.51960 0.44191 0.45635 0.17805 0.23070 0.37642 0.12294 0.12869 0.06680 0.04357 0.00419 0.00972 0.00550 0.01861 0.02068 1.10442 0.88465 0.23519 0.23009 0.17169 0.75261 0.52418 0.51860 0.43341 0.45457 0.20242 0.23042 0.38054 -0.41099 0.27167 -0.01315 -0.03610 0.00400 0.01020 0.00602 0.01888 0.02199 1.10441 0.88457 0.24220 0.22513 0.17015 0.74884 0.55605 0.51386 0.42854 0.46275 0.18888 0.19867 0.36582 -0.25787 -0.03178 0.00990 -0.17775 0.00440 0.00795 0.00989 0.01608 0.01477 1.10452 0.88473 0.23499 0.21373 0.17471 0.75798 0.52981 0.50179 0.44500 0.39558 0.15163 0.10076 0.35359 0.06423 0.10058 0.15843 -0.00641 0.00596 0.01481 0.01398 0.03218 0.03061 1.10435 0.88468 0.23265 0.23261 0.17808 0.74898 0.51986 0.52262 0.44874 0.45205 0.17715 0.23925 0.39794 -0.30506 -0.12920 0.01790 0.01323 0.00390 0.00901 0.00591 0.01795 0.01887 1.10441 0.88467 0.23136 0.23797 0.16953 0.75413 0.52065 0.53207 0.43211 0.45661 0.25997 0.15845 0.36180 0.35218 0.06209 -0.02849 0.00723 0.00441 0.00400 0.01233 0.02284 0.01642 0.27254 0.49494 0.03521 -0.04875 0.00650 0.01193 0.00621 0.27438 0.49473 0.05952 -0.05269 0.00705 0.01173 0.00628 0.27358 0.48768 0.04951 -0.03919 0.00710 0.01195 0.00664 0.27270 0.49522 0.03068 -0.04259 0.01430 0.00428 0.00589 1.09532 0.89600 0.27687 0.23694 0.28005 0.83802 0.62499 0.55916 0.63280 0.69879 0.44966 0.32176 0.47636 -0.46395 -0.07103 -0.07346 -0.03495 0.00647 0.00548 0.00704 0.00548 0.00994 1.13305 0.85342 0.20454 0.02722 0.20890 0.66406 0.42851 0.07808 0.43093 0.47747 0.03507 0.03008 0.05756 0.17822 0.38968 -0.06388 0.53793 0.03172 0.03497 0.01088 0.01627 0.01192 1.10438 0.88479 0.21136 0.22126 0.20291 0.74001 0.50439 0.52021 0.49240 0.48410 0.27509 0.34317 0.25913 -0.00273 0.02530 -0.03876 -0.00973 0.01636 0.01837 0.01160 0.00498 0.01589 0.27584 0.47385 0.13098 0.15465 0.00868 0.00925 0.00546 0.27344 0.47787 0.04184 -0.02011 0.00705 0.00970 0.00450 0.27153 0.48026 0.05800 -0.02977 0.00612 0.00510 0.00937 1.10435 0.88490 0.21645 0.20367 0.21701 0.73748 0.51390 0.49254 0.51426 0.49351 0.30553 0.25840 0.31367 0.07309 -0.00175 -0.00754 -0.03890 0.00925 0.01507 0.01465 0.00659 0.02124 0.27319 0.47461 0.04747 0.01684 0.00678 0.00463 0.01012 0.27190 0.48109 0.06982 -0.00436 0.00823 0.00531 0.00738 0.27330 0.48213 0.04486 0.00697 0.00758 0.00842 0.00540 1.10442 0.88508 0.20578 0.19707 0.21855 0.72169 0.50030 0.49037 0.52689 0.52010 0.30492 0.27332 0.32361 -0.29031 -0.05888 -0.13003 0.13154 0.01447 0.01586 0.00808 0.01228 0.01632 1.10432 0.88483 0.21581 0.20946 0.21644 0.73401 0.50925 0.50072 0.50928 0.50109 0.34212 0.27426 0.35612 0.21306 0.06020 -0.00550 0.00645 0.00881 0.01375 0.00419 0.00672 0.01297 1.10432 0.88488 0.21150 0.21356 0.21645 0.73442 0.50187 0.50560 0.50849 0.49262 0.29986 0.29256 0.35698 0.05094 -0.00111 -0.01966 0.00088 0.01010 0.01435 0.00242 0.01073 0.00942 1.10431 0.88485 0.21566 0.21800 0.20858 0.73549 0.50934 0.51249 0.49688 0.48431 0.29685 0.35722 0.29532 0.00762 -0.01132 0.01934 0.02764 0.01456 0.01130 0.00217 0.00401 0.01480 0.27279 0.46387 0.05788 0.00732 0.00946 0.00884 0.00492 0.27366 0.47534 0.06215 0.01062 0.00851 0.00476 0.00951 0.27136 0.47825 0.06319 -0.00939 0.00655 0.00444 0.01084 0.27268 0.48063 0.05259 -0.00760 0.00591 0.01119 0.00488 0.27196 0.47693 0.06425 -0.00379 0.00583 0.00470 0.01133 0.27386 0.47963 0.06640 -0.00138 0.00928 0.00481 0.00873 0.27247 0.48097 0.06655 -0.01792 0.00631 0.00498 0.01043 0.27246 0.48207 0.05379 -0.02825 0.00688 0.01053 0.00462 0.27269 0.46940 0.05293 -0.05152 0.00845 0.00968 0.00480 1.10442 0.88510 0.20591 0.19768 0.21745 0.72069 0.50005 0.49032 0.52445 0.52130 0.30302 0.29588 0.32018 -0.35632 -0.00429 -0.08219 0.16869 0.01465 0.01521 0.00890 0.01508 0.01284 1.10431 0.88484 0.21731 0.21690 0.20827 0.73482 0.51160 0.50889 0.49636 0.48009 0.31399 0.34281 0.29017 0.02792 0.00363 -0.00308 0.05318 0.01348 0.01055 0.00447 0.00936 0.00877 1.10432 0.88486 0.21710 0.20515 0.21886 0.73408 0.50964 0.49351 0.51401 0.49965 0.34607 0.25002 0.35748 0.06418 -0.01948 0.00874 -0.00349 0.00868 0.00985 0.00815 0.00725 0.01246 1.10432 0.88484 0.20951 0.21516 0.21728 0.73454 0.49974 0.50656 0.51013 0.48685 0.27841 0.31966 0.35302 0.04283 0.03486 0.00096 -0.00558 0.00890 0.01538 0.00285 0.01354 0.00620 0.27307 0.48240 0.07307 -0.00609 0.00534 0.01251 0.00483 0.27265 0.47397 0.04566 -0.04103 0.01116 0.00683 0.00467 0.27237 0.47880 0.06239 -0.01792 0.00647 0.00540 0.00987 0.27360 0.47296 0.06400 0.01153 0.00832 0.00509 0.00965 0.27113 0.47669 0.06112 -0.00503 0.00618 0.00482 0.01099 0.27277 0.48257 0.06608 0.00110 0.01060 0.00685 0.00517 0.27187 0.47726 0.06264 -0.01055 0.00572 0.00538 0.01069 0.27368 0.47832 0.06243 -0.00973 0.00811 0.00521 0.00960 0.27279 0.48052 0.05960 -0.01143 0.00472 0.01258 0.00494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C H H H H N B C H H H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.532944 0.004681 0.314570 -0.263192 0.208539 -0.556728 0.221426 0.199001 0.202738 0.219522 0.222232 -0.776627 -0.284484 -0.058708 0.205702 0.199392 -0.347380 0.166358 0.160627 0.171336 0.008583 -0.678358 -0.401178 -0.409419 0.174927 0.155457 0.174751 0.179713 0.168801 0.158672 0.176213 0.197909 0.233573 -0.079032 -0.438657 -0.431105 -0.439948 0.154875 0.226076 0.182627 0.154849 0.174095 0.154864 0.176988 0.172370 0.176291 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 24 34 35 36 37 C C C C C C N B C C C C C C C C C C -0.311518 0.203682 0.314570 -0.263192 0.411278 -0.337206 0.222232 -0.776627 0.061902 0.150941 0.008583 -0.173223 0.106009 0.198275 -0.079032 0.124921 0.052704 0.085702 -0.00000 266.601 0.367 248.734 3.928 -10.743 205.577 244.108 4.025 243.566 2.975 -8.468 197.680 -5.6114 -0.0002 0.0004 0.0005 4.4674 7.2358 45.9001 50.8634 69.7145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8681 50.7939 69.7083 94.8264 105.3886 113.1909 138.6497 180.2645 182.6399 205.9278 221.2111 228.2258 240.4263 253.1257 265.1853 268.2590 288.9499 296.2197 304.9881 309.5214 312.6325 330.8754 347.9296 354.7237 384.3590 392.5876 403.4638 414.3926 421.0802 465.7193 479.2544 542.4289 552.2991 571.7222 574.9508 652.6324 717.6395 755.1720 763.7103 787.2086 808.5506 836.1914 886.2154 915.5093 946.3509 951.3286 954.2357 957.3564 959.4835 962.4533 968.5557 975.2954 985.8861 1007.1542 1018.2625 1030.8481 1056.6703 1057.5431 1079.8735 1088.2683 1120.9161 1127.3576 1173.4986 1188.7256 1193.1408 1198.7040 1206.0241 1210.5396 1214.3524 1236.4849 1258.0322 1278.4988 1289.7632 1304.1058 1334.2436 1365.8660 1387.8893 1397.3195 1403.6511 1409.4124 1426.9612 1440.3811 1449.9245 1470.8117 1474.6203 1478.9655 1485.8017 1486.1639 1486.9946 1490.3439 1493.7836 1497.3442 1499.2059 1503.6548 1505.8149 1508.7202 1515.0039 1519.1186 1524.2291 1524.6437 1529.9316 1537.4304 1637.4527 1662.2606 2962.0623 2975.7776 3021.4314 3025.5361 3026.4440 3028.6158 3030.4811 3035.0251 3085.1332 3089.5837 3090.5999 3093.5934 3097.9299 3100.7765 3103.9459 3109.1641 3126.3513 3128.2494 3130.4534 3134.4061 3140.2307 3146.6113 3156.0446 3157.9590 3178.1160 3188.7610 3206.4942 3220.7740 3.0923 2.8001 3.7177 2.8565 2.8228 3.2878 2.6420 2.8734 1.4045 1.6354 2.0145 2.2248 1.3814 1.7653 1.7329 1.6419 2.1868 1.6649 1.3282 1.3785 1.2650 1.5502 2.5877 1.2146 2.2306 2.3153 2.2412 2.2344 2.2304 3.0477 2.9472 3.1090 3.0585 3.1533 3.2345 5.5180 5.3757 2.0337 4.3547 2.0779 3.3476 3.0823 1.4524 3.4951 2.0686 1.8656 1.7856 1.5737 1.5412 1.2617 1.2257 1.7548 3.0456 1.3041 1.3316 1.3844 1.4581 1.4645 1.4544 2.2360 1.2925 2.1097 1.4786 1.7212 1.2260 2.2819 2.4658 2.2837 2.5423 2.7363 2.8229 3.2735 2.9828 2.5084 2.7698 2.7692 1.2050 1.2212 1.2007 1.2156 1.2086 1.2063 1.1675 1.5702 1.1069 1.0488 1.0598 1.1078 1.2780 1.0518 1.0472 1.0508 1.0583 1.0593 1.0506 1.0480 1.0554 1.0667 1.0617 1.1646 1.0873 1.9616 5.8614 5.7416 1.0569 1.0571 1.0403 1.0407 1.0424 1.0428 1.0424 1.0442 1.0767 1.0990 1.0990 1.0978 1.0828 1.0942 1.0938 1.0892 1.1004 1.1002 1.1009 1.1035 1.0975 1.1008 1.0967 1.0963 1.0855 1.0894 1.0958 1.0940 0.0038 0.0043 0.0106 0.0151 0.0185 0.0248 0.0299 0.0550 0.0276 0.0409 0.0581 0.0683 0.0470 0.0666 0.0718 0.0696 0.1076 0.0861 0.0728 0.0778 0.0728 0.1000 0.1846 0.0900 0.1942 0.2102 0.2149 0.2261 0.2330 0.3895 0.3988 0.5390 0.5497 0.6073 0.6300 1.3848 1.6312 0.6833 1.4965 0.7587 1.2894 1.2698 0.6720 1.7260 1.0915 0.9948 0.9579 0.8498 0.8360 0.6886 0.6775 0.9835 1.7441 0.7794 0.8135 0.8667 0.9592 0.9650 0.9992 1.5603 0.9568 1.5798 1.1997 1.4330 1.0283 1.9318 2.1131 1.9717 2.2089 2.4649 2.6322 3.1526 2.9234 2.5135 2.9052 3.0438 1.3675 1.4048 1.3938 1.4227 1.4500 1.4746 1.4462 2.0014 1.4181 1.3516 1.3784 1.4416 1.6650 1.3765 1.3767 1.3881 1.4014 1.4112 1.4036 1.4055 1.4273 1.4503 1.4532 1.5950 1.4995 2.7318 9.2596 9.3471 5.4634 5.5151 5.5956 5.6127 5.6252 5.6354 5.6404 5.6670 6.0381 6.1811 6.1848 6.1900 6.1227 6.1986 6.2090 6.2038 6.3369 6.3437 6.3562 6.3873 6.3762 6.4213 6.4363 6.4413 6.4601 6.5267 6.6378 6.6864 0.8812 0.0146 0.2268 0.5731 0.2742 0.7955 2.0314 0.1697 0.0330 0.4824 0.9724 0.3338 0.0601 4.4283 1.3467 0.8509 0.5276 0.4623 0.3089 0.6974 3.7386 0.0641 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Gaussian 16 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 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 0 0 0 216.9888999999999 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NProcShared=64 Mem=60GB OldChk=Me_tBu.chk Chk=Me_tBu-NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_tBu-NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_tBu-NBO.chk" Charge = 0 Multiplicity = 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 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 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 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. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 1.00e+00 60 F 0.000000 1.391949 0.000000 2.444986 1.396743 0.000000 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6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88469 0.23600 0.23164 0.17416 0.75044 0.52790 0.51960 0.44191 0.45635 0.17805 0.23070 0.37642 0.12294 0.12869 0.06680 0.04357 0.00419 0.00972 0.00550 0.01861 0.02068 1.10442 0.88465 0.23519 0.23009 0.17169 0.75261 0.52418 0.51860 0.43341 0.45457 0.20242 0.23042 0.38054 -0.41099 0.27167 -0.01315 -0.03610 0.00400 0.01020 0.00602 0.01888 0.02199 1.10441 0.88457 0.24220 0.22513 0.17015 0.74884 0.55605 0.51386 0.42854 0.46275 0.18888 0.19867 0.36582 -0.25787 -0.03178 0.00990 -0.17775 0.00440 0.00795 0.00989 0.01608 0.01477 1.10452 0.88473 0.23499 0.21373 0.17471 0.75798 0.52981 0.50179 0.44500 0.39558 0.15163 0.10076 0.35359 0.06423 0.10058 0.15843 -0.00641 0.00596 0.01481 0.01398 0.03218 0.03061 1.10435 0.88468 0.23265 0.23261 0.17808 0.74898 0.51986 0.52262 0.44874 0.45205 0.17715 0.23925 0.39794 -0.30506 -0.12920 0.01790 0.01323 0.00390 0.00901 0.00591 0.01795 0.01887 1.10441 0.88467 0.23136 0.23797 0.16953 0.75413 0.52065 0.53207 0.43211 0.45661 0.25997 0.15845 0.36180 0.35218 0.06209 -0.02849 0.00723 0.00441 0.00400 0.01233 0.02284 0.01642 0.27254 0.49494 0.03521 -0.04875 0.00650 0.01193 0.00621 0.27438 0.49473 0.05952 -0.05269 0.00705 0.01173 0.00628 0.27358 0.48768 0.04951 -0.03919 0.00710 0.01195 0.00664 0.27270 0.49522 0.03068 -0.04259 0.01430 0.00428 0.00589 1.09532 0.89600 0.27687 0.23694 0.28005 0.83802 0.62499 0.55916 0.63280 0.69879 0.44966 0.32176 0.47636 -0.46395 -0.07103 -0.07346 -0.03495 0.00647 0.00548 0.00704 0.00548 0.00994 1.13305 0.85342 0.20454 0.02722 0.20890 0.66406 0.42851 0.07808 0.43093 0.47747 0.03507 0.03008 0.05756 0.17822 0.38968 -0.06388 0.53793 0.03172 0.03497 0.01088 0.01627 0.01192 1.10438 0.88479 0.21136 0.22126 0.20291 0.74001 0.50439 0.52021 0.49240 0.48410 0.27509 0.34317 0.25913 -0.00273 0.02530 -0.03876 -0.00973 0.01636 0.01837 0.01160 0.00498 0.01589 0.27584 0.47385 0.13098 0.15465 0.00868 0.00925 0.00546 0.27344 0.47787 0.04184 -0.02011 0.00705 0.00970 0.00450 0.27153 0.48026 0.05800 -0.02977 0.00612 0.00510 0.00937 1.10435 0.88490 0.21645 0.20367 0.21701 0.73748 0.51390 0.49254 0.51426 0.49351 0.30553 0.25840 0.31367 0.07309 -0.00175 -0.00754 -0.03890 0.00925 0.01507 0.01465 0.00659 0.02124 0.27319 0.47461 0.04747 0.01684 0.00678 0.00463 0.01012 0.27190 0.48109 0.06982 -0.00436 0.00823 0.00531 0.00738 0.27330 0.48213 0.04486 0.00697 0.00758 0.00842 0.00540 1.10442 0.88508 0.20578 0.19707 0.21855 0.72169 0.50030 0.49037 0.52689 0.52010 0.30492 0.27332 0.32361 -0.29031 -0.05888 -0.13003 0.13154 0.01447 0.01586 0.00808 0.01228 0.01632 1.10432 0.88483 0.21581 0.20946 0.21644 0.73401 0.50925 0.50072 0.50928 0.50109 0.34212 0.27426 0.35612 0.21306 0.06020 -0.00550 0.00645 0.00881 0.01375 0.00419 0.00672 0.01297 1.10432 0.88488 0.21150 0.21356 0.21645 0.73442 0.50187 0.50560 0.50849 0.49262 0.29986 0.29256 0.35698 0.05094 -0.00111 -0.01966 0.00088 0.01010 0.01435 0.00242 0.01073 0.00942 1.10431 0.88485 0.21566 0.21800 0.20858 0.73549 0.50934 0.51249 0.49688 0.48431 0.29685 0.35722 0.29532 0.00762 -0.01132 0.01934 0.02764 0.01456 0.01130 0.00217 0.00401 0.01480 0.27279 0.46387 0.05788 0.00732 0.00946 0.00884 0.00492 0.27366 0.47534 0.06215 0.01062 0.00851 0.00476 0.00951 0.27136 0.47825 0.06319 -0.00939 0.00655 0.00444 0.01084 0.27268 0.48063 0.05259 -0.00760 0.00591 0.01119 0.00488 0.27196 0.47693 0.06425 -0.00379 0.00583 0.00470 0.01133 0.27386 0.47963 0.06640 -0.00138 0.00928 0.00481 0.00873 0.27247 0.48097 0.06655 -0.01792 0.00631 0.00498 0.01043 0.27246 0.48207 0.05379 -0.02825 0.00688 0.01053 0.00462 0.27269 0.46940 0.05293 -0.05152 0.00845 0.00968 0.00480 1.10442 0.88510 0.20591 0.19768 0.21745 0.72069 0.50005 0.49032 0.52445 0.52130 0.30302 0.29588 0.32018 -0.35632 -0.00429 -0.08219 0.16869 0.01465 0.01521 0.00890 0.01508 0.01284 1.10431 0.88484 0.21731 0.21690 0.20827 0.73482 0.51160 0.50889 0.49636 0.48009 0.31399 0.34281 0.29017 0.02792 0.00363 -0.00308 0.05318 0.01348 0.01055 0.00447 0.00936 0.00877 1.10432 0.88486 0.21710 0.20515 0.21886 0.73408 0.50964 0.49351 0.51401 0.49965 0.34607 0.25002 0.35748 0.06418 -0.01948 0.00874 -0.00349 0.00868 0.00985 0.00815 0.00725 0.01246 1.10432 0.88484 0.20951 0.21516 0.21728 0.73454 0.49974 0.50656 0.51013 0.48685 0.27841 0.31966 0.35302 0.04283 0.03486 0.00096 -0.00558 0.00890 0.01538 0.00285 0.01354 0.00620 0.27307 0.48240 0.07307 -0.00609 0.00534 0.01251 0.00483 0.27265 0.47397 0.04566 -0.04103 0.01116 0.00683 0.00467 0.27237 0.47880 0.06239 -0.01792 0.00647 0.00540 0.00987 0.27360 0.47296 0.06400 0.01153 0.00832 0.00509 0.00965 0.27113 0.47669 0.06112 -0.00503 0.00618 0.00482 0.01099 0.27277 0.48257 0.06608 0.00110 0.01060 0.00685 0.00517 0.27187 0.47726 0.06264 -0.01055 0.00572 0.00538 0.01069 0.27368 0.47832 0.06243 -0.00973 0.00811 0.00521 0.00960 0.27279 0.48052 0.05960 -0.01143 0.00472 0.01258 0.00494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C H H H H N B C H H H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.532944 0.004681 0.314570 -0.263192 0.208539 -0.556728 0.221426 0.199001 0.202738 0.219522 0.222232 -0.776627 -0.284484 -0.058708 0.205702 0.199392 -0.347380 0.166358 0.160627 0.171336 0.008583 -0.678358 -0.401178 -0.409419 0.174927 0.155457 0.174751 0.179713 0.168801 0.158672 0.176213 0.197909 0.233573 -0.079032 -0.438657 -0.431105 -0.439948 0.154875 0.226076 0.182627 0.154849 0.174095 0.154864 0.176988 0.172370 0.176291 -0.00000 alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.361350 -0.358285 -0.351149 -0.318389 -0.277531 0.035307 0.038185 0.046112 0.048409 0.049197 1.310991 1.408159 1.354394 1.201292 1.509810 0.952734 0.195056 0.142263 0.184144 0.251013 7.026891958689D+02 0.1553 1.3569 0.3475 1.4093 -112.8496 -99.9146 -120.2567 1.4493 2.6274 -0.2767 -1.8427 11.0924 -9.2497 1.4493 2.6274 -0.2767 -787.1825 -766.3190 -32.2730 -246.2526 -283.8631 -4.0035 -260.7372 -298.7512 -13.1347 8.2251 -6469.2370 -5562.6215 -1541.5333 -1765.1786 -110.5183 -1627.4967 45.7249 -130.3993 60.5330 -2074.6226 -1329.7555 -1300.9426 36.3449 -11.4430 -588.3023 GINC-IRENE3557 ZOUBRITL 2021-03-23T00:00:00.000 0 Me_tBu-NBO 0 1 Version=ES64L-G16RevC.01 HF=-706.1397306 RMSD=1.805e-09 Dipole=0.0611059,0.5338492,0.1367142 Quadrupole=-1.369971,8.2469135,-6.8769425,1.0775204,1.9534323,-0.2056872 PG=C01 [X(C16H28B1N1)] 0 -0.7037238525 0.8875609323 0.2504981676 0 0.6831576956 0.9538260436 0.348937956 0 1.3911306402 2.1466270138 0.1849525427 0 0.6515981644 3.3230725859 -0.0616746081 0 -0.742894055 3.2589480246 -0.1368581295 0 -1.4154973413 2.0500669955 0.006489712 0 -1.2143846546 -0.0619943443 0.3637818868 0 1.2275610636 0.032200881 0.5302004363 0 -1.320315912 4.1579023237 -0.3111331295 0 -2.4974735729 2.0283940226 -0.0659462587 0 1.3390414022 4.5431544896 -0.2781547998 0 2.9719746957 2.0492505952 0.1645805728 0 2.185626443 5.0054153625 0.8086172898 0 2.8813679963 4.2299695557 1.1275647531 0 2.7847249864 5.8518017637 0.4651834726 0 1.6026700924 5.3218385912 1.6883288522 0 0.5862253653 5.629978445 -0.8715665524 0 0.0562393176 5.2797191726 -1.7590101901 0 -0.1437051345 6.086460646 -0.1823306763 0 1.2854301189 6.4099824365 -1.1815115835 0 3.7047010086 2.1987114754 -1.2671927165 0 4.4170226122 3.5695434489 -1.3549063348 0 4.7538756013 1.0964083298 -1.5183444002 0 2.6965436083 2.133541939 -2.4306404916 0 3.6951332801 4.3870819597 -1.3118610935 0 5.1573217205 3.7153254979 -0.566014747 0 4.9412581111 3.6371442472 -2.3160852275 0 4.3084212578 0.0971690597 -1.4874875927 0 5.185528796 1.2291477204 -2.517466728 0 5.5780420759 1.122107124 -0.8030231978 0 3.2235313823 2.2215106841 -3.3885149953 0 2.1467943524 1.1873757424 -2.4369976345 0 1.966826098 2.9436413663 -2.3716161817 0 3.716834975 1.6814217495 1.5530528361 0 2.8444574131 1.9759079897 2.7902126645 0 3.9900913606 0.1546805126 1.5573498119 0 5.0638617683 2.4008673835 1.7556791642 0 2.5958605419 3.0369919489 2.8797859983 0 1.9033272569 1.4227688409 2.765428499 0 3.3811438908 1.6869185915 3.7016235717 0 4.6872059529 -0.1516865156 0.7775447182 0 4.4295733377 -0.1221480938 2.5229228593 0 3.0747118477 -0.4325938722 1.4448738944 0 5.5118564828 2.0818077198 2.7042535231 0 5.7833031193 2.1821707514 0.9649180777 0 4.9419226694 3.4876932723 1.8050174082