Gaussian 16 GINC-IRENE4394 PENASFRA f_tetramethylbenzopiperidine_hydride AS64L-G16RevC.02 10-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 242.97500639999998 -1 1 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,41,42,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4/rA:42nC3C3C3C3C3C3HHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHHB4HFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s39;s39;/rC:.6922,.6824,-.0579;1.8071,-.1466,.0455;3.054,.487,-.0104;3.1757,1.8604,-.1611;2.0352,2.6519,-.2621;.7807,2.0628,-.2105;3.9476,-.1235,.0681;4.1575,2.3197,-.2005;2.1187,3.726,-.3806;-.1013,2.6818,-.2898;-1.4078,.2191,1.3237;-1.3835,-.0835,-1.3391;-2.5391,-.8189,1.3348;-2.5163,-1.1002,-1.1371;-3.3932,-.8144,.0743;-3.1476,-.6316,2.2229;-2.0973,-1.8146,1.4621;-3.1083,-1.1185,-2.0554;-2.0738,-2.0979,-1.0292;-4.1651,-1.5831,.1548;-3.9183,.1391,-.0392;-.6189,-.002,.0072;-.4413,-.0815,2.4728;.0379,-1.0563,2.3605;.3388,.6762,2.5557;-1.0136,-.0892,3.403;-1.9484,1.6362,1.4947;-1.1483,2.3747,1.5166;-2.6795,1.9239,.7427;-2.4475,1.6741,2.4656;-1.9189,1.2582,-1.8319;-1.1177,1.9755,-2.0041;-2.4006,1.0772,-2.7955;-2.6627,1.7046,-1.176;-.3966,-.6313,-2.3738;.0821,-1.5532,-2.0368;-.9516,-.8507,-3.2885;.3846,.0917,-2.6114;1.7503,-1.7741,.2185;.5833,-2.2248,.29;2.382,-2.39,-.9026;2.4328,-2.1462,1.4132; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_tetramethylbenzopiperidine_hydride.log nprocshared=128 mem=30GB chk=f_tetramethylbenzopiperidine_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_tetramethylbenzopiperidine_hydride 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 40 41 42 1.3932 1.3917 1.4804 1.3998 1.6376 1.3871 1.0851 1.3919 1.0846 1.3868 1.0839 1.0805 1.5354 1.5506 1.5314 1.5263 1.5355 1.5504 1.5263 1.5313 1.5226 1.0927 1.0967 1.5226 1.0927 1.0967 1.0924 1.0944 1.092 1.0907 1.0921 1.0891 1.0876 1.0924 1.0891 1.0924 1.0875 1.092 1.0921 1.0907 1.2531 1.4266 1.4254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 11 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 123.1908 115.4926 121.3166 116.1427 124.8509 119.006 122.0502 118.429 119.5208 119.9357 120.1749 119.8894 119.8015 120.5511 119.6474 118.879 121.624 119.497 106.5333 109.0793 111.4638 106.7388 114.06 108.7706 106.5219 111.4557 109.1137 114.0269 106.7213 108.8079 113.9123 107.4758 108.5347 111.0913 108.9501 106.5948 113.9069 107.4695 108.519 111.0855 108.9607 106.6191 109.5711 109.4717 110.9549 109.4785 110.9349 106.3675 114.9581 115.0177 119.5927 112.0246 111.839 108.0415 108.3085 108.1387 108.3632 111.8181 113.9721 107.0752 109.1686 107.1137 107.351 111.8364 107.088 113.9524 107.1015 109.1597 107.3614 112.0856 108.0763 111.8178 108.163 108.2293 108.3435 113.3159 109.3084 109.3539 107.5766 107.7082 109.509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 6 6 22 22 2 2 22 22 2 2 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 23 23 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 31 31 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 11 12 4 7 4 7 40 41 42 40 41 42 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 1 12 1 12 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 1 11 1 11 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 0.0987 -179.685 -179.8148 0.4015 -0.0671 179.9023 179.8416 -0.189 107.597 -107.4885 -72.3183 72.5962 -0.0567 179.9057 179.7403 -0.2973 -1.9276 118.0351 -122.0894 178.2944 -61.7429 58.1327 -0.015 179.9902 -179.977 0.0282 0.0498 -179.9682 -179.9554 0.0266 -0.0104 -179.9805 -179.9925 0.0374 -52.5944 -176.1185 68.9613 -167.4647 69.0112 -45.909 72.413 -51.1111 -166.0313 -166.5584 50.2402 -50.1134 166.6851 70.0368 -73.1646 62.6861 -175.4988 -56.3234 -52.0513 69.7638 -171.0608 -175.546 -53.7309 65.4445 178.3476 -57.2445 61.3109 -60.9604 63.4475 -177.9971 58.0436 -177.5486 -58.9932 52.6323 176.1406 -68.9219 -72.3207 51.1877 166.1251 167.493 -68.9986 45.9388 166.5649 -50.2544 -70.0705 73.1101 50.0943 -166.7251 -178.3959 -61.3562 57.209 60.9571 177.9968 -63.438 -58.0296 59.0101 177.5753 -62.8685 56.2298 175.3905 51.8634 170.9618 -69.8775 175.3293 -65.5724 53.5883 59.3611 179.4316 -63.4738 -179.0983 -59.0279 58.0667 -61.964 58.1065 175.2011 -59.3812 -179.4476 63.4655 179.0948 59.0285 -58.0584 61.9278 -58.1385 -175.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00295 0.00377 0.00420 0.00596 0.00684 0.00713 0.01120 0.01426 0.01863 0.02000 0.02117 0.02172 0.02228 0.02248 0.02259 0.02363 0.02455 0.02533 0.03577 0.04343 0.04480 0.04799 0.04855 0.05281 0.05359 0.05371 0.05477 0.05501 0.05675 0.05695 0.05709 0.05745 0.06238 0.06447 0.06580 0.06680 0.06772 0.07255 0.07717 0.07809 0.08451 0.08677 0.08997 0.09675 0.10512 0.11817 0.13517 0.14375 0.14759 0.14917 0.15391 0.15530 0.15728 0.15787 0.15865 0.15941 0.15964 0.15997 0.16040 0.16051 0.16075 0.16188 0.16246 0.16265 0.16775 0.17063 0.17794 0.19962 0.20434 0.20891 0.22012 0.22303 0.22342 0.22685 0.23420 0.24506 0.26328 0.27260 0.27692 0.29275 0.29551 0.29822 0.30224 0.30548 0.31830 0.33682 0.34099 0.34111 0.34194 0.34419 0.34500 0.34532 0.34549 0.34557 0.34574 0.34612 0.34632 0.34816 0.34892 0.34913 0.35047 0.35164 0.35268 0.35444 0.35538 0.35726 0.35847 0.36309 0.38229 0.38588 0.41132 0.41511 0.44140 0.45473 0.46759 0.47217 0.47623 0.49080 0.59735 -3.03227514e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 D111 D112 D113 D114 D115 D116 D117 D118 2.65733 2.65008 2.71307 2.65110 3.08919 2.62480 2.05398 2.62842 2.05283 2.62383 2.05217 2.04820 2.90923 2.78560 2.90122 2.92612 2.90908 2.78689 2.92627 2.90236 2.87497 2.07056 2.07065 2.87494 2.07073 2.07074 2.06950 2.07216 2.06154 2.06396 2.06917 2.06394 2.06189 2.07019 2.06348 2.07016 2.06193 2.06186 2.06904 2.06399 2.31088 2.75123 2.75584 2.09642 2.09775 2.08896 2.04147 2.20205 2.03956 2.14630 2.06114 2.07574 2.08263 2.10117 2.09938 2.07858 2.10731 2.09730 2.12089 2.07962 2.08267 1.90424 1.86746 1.90987 1.90707 1.99933 1.87128 1.90545 1.90801 1.86834 2.00082 1.90584 1.87074 1.97657 1.89667 1.88187 1.93614 1.89513 1.87399 1.97517 1.89560 1.88428 1.93622 1.89582 1.87338 1.89906 1.92186 1.93246 1.92158 1.93218 1.85668 2.04751 2.03812 2.12760 1.93417 1.94998 1.90459 1.88533 1.90184 1.88678 1.92985 1.96642 1.91813 1.88929 1.87786 1.87944 1.92994 1.91751 1.96652 1.87821 1.88948 1.87934 1.93002 1.90520 1.94945 1.90340 1.88764 1.88714 2.01668 1.89256 1.88552 1.90573 1.90208 1.85451 -0.01238 3.11388 3.11882 -0.03811 0.00695 -3.13659 -3.12430 0.01534 1.76486 -1.76167 -1.38708 1.36958 0.00910 -3.12898 -3.11861 0.02649 0.11309 2.25835 -2.02189 -3.04382 -0.89857 1.10438 0.00008 3.14025 3.13813 -0.00488 -0.00601 3.13718 3.13700 -0.00299 0.00255 -3.13709 -3.14063 0.00292 -0.86919 -3.02910 1.22805 -2.93045 1.19283 -0.83322 1.33078 -0.82912 -2.85517 -2.75007 0.79747 -0.71385 2.83369 1.38564 -1.35001 1.12912 -3.05062 -0.96517 -0.93030 1.17315 -3.02459 -3.10657 -1.00313 1.08232 3.12494 -1.04152 1.05437 -1.01381 1.10292 -3.08437 1.10542 -3.06103 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-0.00012 -0.00010 -0.00012 -0.00007 -0.00004 -0.00006 -0.00015 -0.00013 -0.00015 -0.00001 0.00013 -0.00003 0.00011 0.00005 0.00020 0.00004 -0.00001 0.00001 0.00009 0.00004 0.00007 0.00005 -0.00001 0.00002 -0.00006 -0.00004 -0.00004 -0.00013 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00007 -0.00005 -0.00003 -0.00001 0.00001 0.00003 -0.00007 -0.00005 -0.00003 0.00011 -0.00004 0.00010 -0.00006 0.00011 -0.00005 -0.00013 -0.00013 -0.00012 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00006 -0.00007 -0.00009 -0.00010 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 2.65730 2.65009 2.71305 2.65109 3.08918 2.62481 2.05397 2.62841 2.05283 2.62384 2.05217 2.04820 2.90920 2.78560 2.90122 2.92613 2.90910 2.78689 2.92628 2.90238 2.87496 2.07057 2.07065 2.87493 2.07074 2.07073 2.06950 2.07216 2.06154 2.06396 2.06918 2.06393 2.06191 2.07020 2.06347 2.07017 2.06193 2.06186 2.06905 2.06399 2.31096 2.75121 2.75582 2.09644 2.09769 2.08901 2.04146 2.20205 2.03958 2.14631 2.06113 2.07573 2.08263 2.10118 2.09938 2.07857 2.10730 2.09731 2.12090 2.07962 2.08267 1.90421 1.86748 1.90984 1.90703 1.99935 1.87136 1.90543 1.90804 1.86836 2.00077 1.90584 1.87077 1.97656 1.89666 1.88187 1.93613 1.89514 1.87401 1.97520 1.89561 1.88429 1.93621 1.89577 1.87339 1.89907 1.92185 1.93245 1.92158 1.93218 1.85668 2.04746 2.03812 2.12760 1.93418 1.94996 1.90463 1.88529 1.90184 1.88679 1.92986 1.96642 1.91814 1.88930 1.87783 1.87944 1.92993 1.91754 1.96652 1.87820 1.88948 1.87933 1.93006 1.90519 1.94942 1.90338 1.88765 1.88715 2.01669 1.89266 1.88535 1.90573 1.90215 1.85451 -0.01224 3.11375 3.11880 -0.03840 0.00682 -3.13670 -3.12428 0.01539 1.76514 -1.76152 -1.38696 1.36956 0.00904 -3.12900 -3.11843 0.02672 0.11325 2.25857 -2.02171 -3.04394 -0.89862 1.10429 0.00006 3.14027 3.13807 -0.00490 -0.00598 3.13720 3.13699 -0.00302 0.00260 -3.13707 -3.14057 0.00295 -0.86931 -3.02919 1.22793 -2.93052 1.19278 -0.83328 1.33063 -0.82925 -2.85531 -2.75008 0.79760 -0.71388 2.83380 1.38570 -1.34981 1.12916 -3.05063 -0.96515 -0.93020 1.17319 -3.02452 -3.10652 -1.00313 1.08234 3.12488 -1.04156 1.05434 -1.01393 1.10282 -3.08448 1.10532 -3.06111 -0.96522 0.86908 3.02735 -1.22976 -1.33227 0.82600 2.85208 2.93002 -1.19490 0.83118 2.74749 -0.79814 -1.38869 1.34887 0.71021 -2.83542 -3.13609 -1.06542 1.02999 1.00149 3.07216 -1.11562 -1.11673 0.95393 3.04934 -1.16058 0.93345 3.01941 0.90010 2.99413 -1.20311 3.07705 -1.11210 0.97385 1.00542 3.11295 -1.12185 -3.13966 -1.03213 1.01626 -1.08424 1.02329 3.07168 -1.00465 -3.11235 1.12278 -3.14046 1.03503 -1.01303 1.08763 -1.02007 -3.06813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000539 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.516027e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 40 41 42 1.4062 1.4024 1.4357 1.4029 1.6347 1.389 1.0869 1.3909 1.0863 1.3885 1.086 1.0839 1.5395 1.4741 1.5353 1.5484 1.5394 1.4748 1.5485 1.5359 1.5214 1.0957 1.0957 1.5214 1.0958 1.0958 1.0951 1.0965 1.0909 1.0922 1.095 1.0922 1.0911 1.0955 1.0919 1.0955 1.0911 1.0911 1.0949 1.0922 1.2229 1.4559 1.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 11 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 6 6 22 22 2 2 22 22 2 2 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 23 23 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 31 31 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 11 12 4 7 4 7 40 41 42 40 41 42 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 1 12 1 12 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 1 11 1 11 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 -0.7092 178.412 178.6954 -2.1834 0.3985 -179.7135 -179.0092 0.8789 101.1192 -100.9361 -79.4737 78.4711 0.5214 -179.2774 -178.6834 1.5178 6.4799 129.3937 -115.8459 -174.3981 -51.4842 63.2762 0.0046 179.9231 179.8018 -0.2796 -0.3445 179.747 179.7369 -0.1716 0.1459 -179.742 -179.9451 0.1671 -49.8009 -173.5544 70.3619 -167.9025 68.344 -47.7397 76.2482 -47.5053 -163.589 -157.5675 45.6915 -40.9006 162.3583 79.3914 -77.3497 64.6939 -174.7876 -55.3001 -53.302 67.2164 -173.2961 -177.9935 -57.475 62.0125 179.0458 -59.6747 60.4112 -58.0869 63.1926 -176.7215 63.3362 -175.3843 -55.2985 49.7982 173.4569 -70.4584 -76.3331 47.3255 163.4102 167.8815 -68.4598 47.6248 157.4131 -45.7281 -79.5713 77.2875 40.6861 -162.4551 -179.6776 -61.0369 59.0206 57.3859 176.0266 -63.9159 -63.9798 54.6609 174.7184 -66.495 53.4849 173.0019 51.5736 171.5534 -68.9295 176.3063 -63.7138 55.8032 57.6043 178.3569 -64.2791 -179.8901 -59.1375 58.2266 -62.1246 58.628 175.9921 -57.5657 -178.3279 64.3275 -179.9366 59.3012 -58.0434 62.3136 -58.4486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 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 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 5 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 9 No pseudopotential on this center. 42 9 No pseudopotential on this center. 42 42 42 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 0 242.97500639999998 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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|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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 F 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|42 F 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 1.10453 0.88461 0.21105 0.23332 0.17858 0.75194 0.49481 0.52657 0.44200 0.44495 0.11190 0.20327 0.40119 -0.08018 0.12864 -0.19548 -0.05716 0.00552 0.01019 0.01040 0.03811 0.03405 1.10457 0.88454 0.22695 0.24874 0.14863 0.76634 0.51646 0.56962 0.38766 0.50691 0.12224 0.23766 0.31582 -0.14615 0.07123 0.37622 0.02093 0.00374 0.00897 0.00614 0.01460 0.02005 1.10444 0.88466 0.23576 0.23365 0.16602 0.75600 0.52894 0.52485 0.42460 0.46310 0.26174 0.18587 0.36879 -0.18239 0.10871 -0.02411 0.03343 0.00387 0.00570 0.00837 0.01847 0.02361 1.10440 0.88468 0.22926 0.23917 0.17086 0.75280 0.51541 0.53325 0.43499 0.44722 0.22149 0.17380 0.38495 0.26430 0.05700 -0.02386 0.02159 0.00390 0.00493 0.01035 0.01936 0.02084 1.10439 0.88470 0.23969 0.22763 0.17307 0.75111 0.53395 0.51239 0.43933 0.45537 0.15787 0.26441 0.38657 0.26236 0.12135 0.11981 0.02109 0.00369 0.01199 0.00369 0.02297 0.01679 1.10442 0.88453 0.23326 0.23472 0.17204 0.75444 0.52092 0.52173 0.43473 0.44296 0.20686 0.18882 0.38784 -0.24643 0.13318 -0.02252 0.07164 0.00404 0.00661 0.00860 0.01648 0.02115 0.27365 0.48941 0.04597 -0.04233 0.01023 0.00828 0.00560 0.27337 0.50007 0.05105 -0.03360 0.01251 0.00569 0.00612 0.27336 0.49869 0.04883 -0.05164 0.00442 0.01367 0.00643 0.27533 0.48431 0.07243 -0.01103 0.01134 0.00752 0.00639 1.10461 0.88498 0.20740 0.20732 0.19017 0.73419 0.50205 0.50765 0.47266 0.48201 0.27698 0.24864 0.22552 -0.14659 0.04638 0.07612 0.17621 0.02262 0.02387 0.01960 0.01489 0.02424 1.10461 0.88498 0.20783 0.20726 0.18964 0.73437 0.50289 0.50678 0.47277 0.48053 0.27627 0.25015 0.22062 -0.16494 0.05173 0.10546 0.13777 0.02016 0.02426 0.02357 0.01374 0.02337 1.10433 0.88487 0.21247 0.21434 0.21166 0.73801 0.50967 0.51073 0.50458 0.46729 0.26791 0.30194 0.28335 -0.01366 0.00833 -0.00219 -0.03544 0.01355 0.01612 0.00480 0.00936 0.01436 1.10433 0.88487 0.21233 0.21325 0.21286 0.73800 0.50966 0.50852 0.50689 0.46759 0.26549 0.30308 0.28468 0.00773 0.00586 -0.00907 -0.02334 0.01379 0.01611 0.00449 0.00961 0.01422 1.10430 0.88497 0.21267 0.21591 0.21106 0.73244 0.50685 0.50986 0.51371 0.47042 0.30957 0.34899 0.20869 0.14542 -0.03662 0.03972 -0.01882 0.01660 0.01413 0.00633 0.00456 0.01804 0.27494 0.48056 0.06982 -0.00619 0.00682 0.00476 0.00976 0.27378 0.46965 0.05371 0.02356 0.00636 0.01079 0.00420 0.27495 0.48050 0.07010 -0.00577 0.00669 0.00457 0.01007 0.27375 0.46953 0.05205 0.02893 0.00633 0.01074 0.00426 0.27399 0.48807 0.04440 -0.05590 0.00827 0.00896 0.00466 0.27466 0.48351 0.08110 0.01757 0.00633 0.01098 0.00468 1.09526 0.89604 0.23380 0.34335 0.22335 0.82132 0.55066 0.74045 0.53449 0.70820 0.33328 0.61839 0.31723 -0.73780 -0.15805 -0.04934 -0.26945 0.00795 0.00961 0.00355 0.00332 0.00513 1.10428 0.88483 0.21560 0.22147 0.20874 0.73612 0.51059 0.52068 0.49508 0.49132 0.28828 0.37008 0.29139 0.10397 -0.00986 0.00694 -0.01018 0.01086 0.01218 0.00276 0.00463 0.01392 0.27090 0.45593 0.04301 0.00728 0.00689 0.01155 0.00475 0.27244 0.47280 0.05339 0.00839 0.00900 0.00872 0.00480 0.27283 0.48535 0.06867 -0.00622 0.00667 0.00506 0.01028 1.10431 0.88476 0.21568 0.21355 0.21479 0.73939 0.50798 0.50666 0.50486 0.46093 0.33108 0.27674 0.33975 0.09988 -0.01985 0.04089 -0.03579 0.00938 0.01151 0.00368 0.00594 0.01332 0.27274 0.47390 0.06734 0.00669 0.00933 0.00847 0.00511 0.27407 0.48312 0.08444 0.02598 0.00890 0.00530 0.00914 0.27240 0.48201 0.06357 -0.01107 0.00632 0.00471 0.01112 1.10431 0.88476 0.21584 0.21443 0.21383 0.73943 0.50821 0.50775 0.50357 0.46071 0.33062 0.28438 0.33298 0.10855 -0.01895 0.04292 -0.03726 0.00881 0.01026 0.00591 0.00474 0.01409 0.27282 0.47371 0.06835 0.00672 0.00935 0.00850 0.00514 0.27239 0.48215 0.06332 -0.01018 0.00616 0.00494 0.01104 0.27404 0.48320 0.08393 0.02397 0.00914 0.00594 0.00827 1.10429 0.88482 0.21540 0.21916 0.21103 0.73628 0.51027 0.51625 0.49952 0.49145 0.28773 0.35717 0.30747 0.10366 -0.01264 0.00622 -0.00619 0.00810 0.01237 0.00622 0.00386 0.01389 0.27106 0.45741 0.04154 0.01000 0.00673 0.01021 0.00598 0.27286 0.48471 0.06782 -0.00766 0.00657 0.00546 0.00996 0.27251 0.47286 0.05391 0.00726 0.00879 0.00859 0.00508 1.13254 0.85489 0.16094 0.16817 0.11417 0.62714 0.35207 0.38236 0.25550 0.05853 0.13426 0.09912 0.09129 0.13091 0.05376 0.01373 0.00353 0.06049 0.05171 0.04316 0.04395 0.03127 0.26938 0.54224 0.31671 -0.17258 0.00812 0.00247 0.00077 1.07784 0.91684 0.39200 0.40283 0.38538 1.06975 0.78350 0.79812 0.77492 0.90302 0.60027 0.62535 0.58123 -0.13396 0.02052 0.04834 0.05843 0.00041 0.00073 0.00052 0.00031 0.00039 1.07784 0.91684 0.40014 0.41062 0.36930 1.06989 0.79430 0.80904 0.75212 0.90365 0.62433 0.64467 0.54065 -0.13472 0.02634 0.04784 0.05494 0.00084 0.00075 0.00046 0.00015 0.00013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H B H F F 0.117165 -0.411884 -0.134073 -0.470710 -0.714211 -0.080027 0.209194 0.184778 0.206229 0.153695 -0.301528 -0.273828 -0.226399 -0.250950 -0.418793 0.159525 0.157945 0.158884 0.154409 0.227549 0.121175 0.769252 -0.473694 0.199699 0.170465 0.157365 -0.429449 0.156422 0.109051 0.170955 -0.439896 0.155416 0.170174 0.111507 -0.476305 0.197063 0.160265 0.170991 0.136500 0.032899 -0.306719 -0.310104 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.322485 -0.265835 -0.264705 -0.256160 -0.219172 0.070601 0.077557 0.081800 0.086934 0.094335 2.033587 1.781902 1.174711 1.265961 1.885181 0.134535 0.110422 0.137651 0.112620 0.126455 8.612227542757D+02 -8.9725 7.1323 -1.2551 11.5305 -144.1543 -142.6221 -130.2913 18.4743 -2.8067 2.3228 -5.1317 -3.5995 8.7313 18.4743 -2.8067 2.3228 -21.9520 23.1886 -8.2747 -40.5221 34.8041 -6.7341 -16.9721 -1.9253 -7.0347 3.8710 -3420.5998 -1726.5294 -1404.6063 88.3510 -15.4716 87.9644 22.8449 -16.6402 49.6711 -947.9421 -842.0731 -554.9861 15.9354 -10.7650 15.0956 0 -864.9359188 6.815E-9 1.171E-5 -3.8153073,-2.6761696,6.4914769,13.7351636,-2.0867433,1.7269135 C01 [X(C15H23B1F2N1)] -3.5250667 2.8193992 -0.4535164 0.000002155 0.000002001 0.000016581 -0.000015276 -0.000008495 -0.000013628 -0.000003307 -0.000013036 -0.000007885 0.000003543 -0.000003228 -0.000019570 0.000013391 -0.000004284 -0.000025295 -0.000001711 -0.000010228 -0.000021375 -0.000003460 -0.000010804 -0.000014827 0.000004646 -0.000012916 -0.000029191 0.000008460 -0.000007975 -0.000029706 0.000006031 -0.000005020 -0.000017189 0.000008597 0.000013772 0.000009678 -0.000001240 -0.000008442 0.000000482 0.000004448 0.000017198 0.000009491 -0.000008693 -0.000003157 0.000017656 0.000001479 0.000005843 0.000016679 0.000004746 0.000022670 0.000014960 0.000001822 0.000011809 0.000014278 -0.000013256 -0.000006255 0.000015217 -0.000012540 -0.000000630 0.000023503 -0.000004457 0.000009508 0.000024411 0.000000804 0.000008456 0.000012890 0.000007700 -0.000008612 -0.000009392 0.000007564 0.000009467 0.000002033 0.000008600 0.000014091 0.000006369 0.000011533 0.000012355 -0.000008623 0.000011172 0.000020116 0.000005685 0.000008433 0.000013169 -0.000012529 0.000008458 0.000009952 -0.000008159 0.000000637 0.000012671 -0.000009162 0.000012051 0.000022542 -0.000000857 -0.000000700 -0.000001982 0.000004312 -0.000002316 -0.000009957 -0.000008838 -0.000007456 -0.000009398 0.000000494 -0.000003132 0.000000559 0.000001091 -0.000001785 -0.000016559 0.000007861 -0.000010515 -0.000015704 0.000003116 -0.000014598 -0.000021448 0.000007854 -0.000010055 -0.000016405 -0.000000912 0.000010220 -0.000006204 0.000008054 -0.000023655 -0.000006320 0.000009779 -0.000008648 -0.000015809 0.000009292 0.000000309 0.000016686 -0.000004626 242.97500639999998 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,41,42,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4/rA:42nC3C3C3C3C3C3HHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHHB4HFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s39;s39;/rC:.6534,.6703,-.0565;1.7675,-.1825,.0383;3.0343,.4138,-.049;3.2167,1.7813,-.2106;2.1041,2.6121,-.2913;.8361,2.0516,-.2153;3.9082,-.2298,.01;4.2177,2.1987,-.2721;2.2202,3.6849,-.4135;-.0336,2.695,-.282;-1.4022,.2441,1.2736;-1.3805,-.0265,-1.29;-2.504,-.83,1.3243;-2.483,-1.0898,-1.1361;-3.373,-.8583,.0759;-3.1121,-.6666,2.2209;-2.0167,-1.8054,1.4328;-3.0753,-1.1154,-2.0577;-1.9979,-2.0669,-1.0325;-4.1181,-1.6571,.1537;-3.9335,.0784,-.028;-.6758,.1302,-.004;-.438,-.0469,2.4323;.0646,-1.0043,2.2873;.3279,.7262,2.5248;-1.0031,-.08,3.3696;-2.0275,1.6361,1.5363;-1.2584,2.4114,1.5212;-2.7919,1.8989,.8034;-2.496,1.6536,2.5265;-2.0009,1.2775,-1.8492;-1.2343,2.0453,-1.972;-2.4408,1.0877,-2.8344;-2.7867,1.6785,-1.2071;-.3949,-.5492,-2.3455;.1247,-1.436,-1.9793;-.9465,-.8082,-3.2552;.3547,.2016,-2.6049;1.727,-1.8015,.2609;.6158,-2.3109,.2269;2.5708,-2.4261,-.7478;2.3444,-2.0957,1.5489; Gaussian 16 GINC-IRENE4394 PENASFRA f_tetramethylbenzopiperidine_hydride AS64L-G16RevC.02 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 0 242.97500639999998 AuxInfo=1/0/N:23,27,31,35,4,5,15,3,6,13,14,2,1,11,12,39,41,42,22/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4/rA:42nC3C3C3C3C3C3HHHHCCCCCHHHHHHNCHHHCHHHCHHHCHHHB4HFF/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s1s11s12;s11;s23;s23;s23;s11;s27;s27;s27;s12;s31;s31;s31;s12;s35;s35;s35;s2;s39;s39;s39;/rC:.6534,.6703,-.0565;1.7675,-.1825,.0383;3.0343,.4138,-.049;3.2167,1.7812,-.2106;2.1041,2.6121,-.2913;.8361,2.0516,-.2154;3.9082,-.2298,.01;4.2177,2.1987,-.2721;2.2202,3.6849,-.4135;-.0336,2.695,-.282;-1.4022,.2441,1.2736;-1.3805,-.0265,-1.29;-2.504,-.83,1.3243;-2.483,-1.0898,-1.1361;-3.373,-.8583,.0759;-3.1121,-.6666,2.2209;-2.0167,-1.8054,1.4328;-3.0753,-1.1154,-2.0577;-1.9979,-2.0669,-1.0325;-4.1181,-1.6571,.1537;-3.9335,.0784,-.028;-.6758,.1302,-.004;-.438,-.0469,2.4323;.0646,-1.0043,2.2873;.3279,.7262,2.5248;-1.0031,-.08,3.3696;-2.0275,1.6361,1.5363;-1.2584,2.4114,1.5212;-2.7919,1.8989,.8034;-2.496,1.6536,2.5265;-2.0009,1.2775,-1.8492;-1.2343,2.0453,-1.972;-2.4408,1.0877,-2.8344;-2.7867,1.6785,-1.2071;-.3949,-.5492,-2.3455;.1247,-1.436,-1.9793;-.9465,-.8082,-3.2552;.3547,.2016,-2.6049;1.727,-1.8015,.2609;.6158,-2.3109,.2269;2.5708,-2.4261,-.7478;2.3444,-2.0957,1.5489; f_tetramethylbenzopiperidine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 40 41 42 1.4062 1.4024 1.4357 1.4029 1.6347 1.389 1.0869 1.3909 1.0863 1.3885 1.086 1.0839 1.5395 1.4741 1.5353 1.5484 1.5394 1.4748 1.5485 1.5359 1.5214 1.0957 1.0957 1.5214 1.0958 1.0958 1.0951 1.0965 1.0909 1.0922 1.095 1.0922 1.0911 1.0955 1.0919 1.0955 1.0911 1.0911 1.0949 1.0922 1.2229 1.4559 1.4583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 11 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 120.1162 120.1924 119.6887 116.9677 126.1684 116.8585 122.974 118.0948 118.9309 119.3262 120.3883 120.2855 119.0938 120.7398 120.1664 121.5183 119.1536 119.328 109.1051 106.9975 109.4275 109.2669 114.5533 107.2166 109.1741 109.321 107.0482 114.6387 109.1966 107.1853 113.2493 108.6709 107.8231 110.9326 108.5831 107.3716 113.1691 108.6097 107.9615 110.9372 108.6223 107.3369 108.8083 110.1142 110.7218 110.0985 110.7056 106.3801 117.3136 116.7756 121.9027 110.8196 111.7257 109.1251 108.0216 108.9672 108.1046 110.5724 112.6675 109.9009 108.2482 107.5932 107.6841 110.5776 109.8653 112.6734 107.6136 108.2595 107.6781 110.5823 109.1599 111.6951 109.0568 108.1537 108.1254 115.5475 108.4358 108.0321 109.1903 108.9811 106.2555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D111 D112 D113 D114 D115 D116 D117 D118 6 6 22 22 2 2 22 22 2 2 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 23 23 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 31 31 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 11 12 4 7 4 7 40 41 42 40 41 42 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 1 12 1 12 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 1 11 1 11 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 -0.7092 178.412 178.6954 -2.1834 0.3985 -179.7135 -179.0092 0.8789 101.1192 -100.9361 -79.4737 78.4711 0.5214 -179.2774 -178.6834 1.5178 6.4799 129.3937 -115.8459 -174.3981 -51.4842 63.2762 0.0046 179.9231 179.8018 -0.2796 -0.3445 179.747 179.7369 -0.1716 0.1459 -179.742 -179.9451 0.1671 -49.8009 -173.5544 70.3619 -167.9025 68.344 -47.7397 76.2482 -47.5053 -163.589 -157.5675 45.6915 -40.9006 162.3583 79.3914 -77.3497 64.6939 -174.7876 -55.3001 -53.302 67.2164 -173.2961 -177.9935 -57.475 62.0125 179.0458 -59.6747 60.4112 -58.0869 63.1926 -176.7215 63.3362 -175.3843 -55.2985 49.7982 173.4569 -70.4584 -76.3331 47.3255 163.4102 167.8815 -68.4598 47.6248 157.4131 -45.7281 -79.5713 77.2875 40.6861 -162.4551 -179.6776 -61.0369 59.0206 57.3859 176.0266 -63.9159 -63.9798 54.6609 174.7184 -66.495 53.4849 173.0019 51.5736 171.5534 -68.9295 176.3063 -63.7138 55.8032 57.6043 178.3569 -64.2791 -179.8901 -59.1375 58.2266 -62.1246 58.628 175.9921 -57.5657 -178.3279 64.3275 -179.9366 59.3012 -58.0434 62.3136 -58.4486 -175.7932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00284 0.00427 0.00482 0.00637 0.00658 0.00692 0.01055 0.01485 0.01785 0.01852 0.01881 0.02206 0.02337 0.02399 0.02451 0.02644 0.02753 0.02996 0.03701 0.03892 0.03914 0.03986 0.04367 0.04398 0.04501 0.04542 0.04548 0.04619 0.04667 0.04709 0.04727 0.05309 0.05414 0.05795 0.06004 0.06171 0.06395 0.06515 0.06989 0.07398 0.07461 0.08224 0.08855 0.09303 0.10457 0.10605 0.10943 0.11575 0.11581 0.11779 0.11992 0.12182 0.12233 0.12350 0.12464 0.13670 0.13741 0.13983 0.14049 0.14334 0.14841 0.15038 0.15456 0.15836 0.16237 0.16756 0.17023 0.17389 0.19037 0.19111 0.19203 0.19466 0.20015 0.21201 0.21791 0.23179 0.23719 0.24845 0.25402 0.25595 0.26384 0.27623 0.27871 0.28178 0.28525 0.29044 0.29525 0.30295 0.32782 0.32915 0.33035 0.33304 0.33374 0.33435 0.33451 0.33461 0.33586 0.33695 0.34100 0.34123 0.34195 0.34239 0.34402 0.34673 0.34778 0.34901 0.35390 0.35470 0.35736 0.35870 0.36142 0.37813 0.39569 0.43260 0.46593 0.46942 0.47439 0.50817 0.72689 Angle between quadratic step and forces= 67.29 degrees. 1 2 0.00013975 0.00000002 0.00000001 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 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 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 D111 D112 D113 D114 D115 D116 D117 D118 2.65733 2.65008 2.71307 2.65110 3.08919 2.62480 2.05398 2.62842 2.05283 2.62383 2.05217 2.04820 2.90923 2.78560 2.90122 2.92612 2.90908 2.78689 2.92627 2.90236 2.87497 2.07056 2.07065 2.87494 2.07073 2.07074 2.06950 2.07216 2.06154 2.06396 2.06917 2.06394 2.06189 2.07019 2.06348 2.07016 2.06193 2.06186 2.06904 2.06399 2.31088 2.75123 2.75584 2.09642 2.09775 2.08896 2.04147 2.20205 2.03956 2.14630 2.06114 2.07574 2.08263 2.10117 2.09938 2.07858 2.10731 2.09730 2.12089 2.07962 2.08267 1.90424 1.86746 1.90987 1.90707 1.99933 1.87128 1.90545 1.90801 1.86834 2.00082 1.90584 1.87074 1.97657 1.89667 1.88187 1.93614 1.89513 1.87399 1.97517 1.89560 1.88428 1.93622 1.89582 1.87338 1.89906 1.92186 1.93246 1.92158 1.93218 1.85668 2.04751 2.03812 2.12760 1.93417 1.94998 1.90459 1.88533 1.90184 1.88678 1.92985 1.96642 1.91813 1.88929 1.87786 1.87944 1.92994 1.91751 1.96652 1.87821 1.88948 1.87934 1.93002 1.90520 1.94945 1.90340 1.88764 1.88714 2.01668 1.89256 1.88552 1.90573 1.90208 1.85451 -0.01238 3.11388 3.11882 -0.03811 0.00695 -3.13659 -3.12430 0.01534 1.76486 -1.76167 -1.38708 1.36958 0.00910 -3.12898 -3.11861 0.02649 0.11309 2.25835 -2.02189 -3.04382 -0.89857 1.10438 0.00008 3.14025 3.13813 -0.00488 -0.00601 3.13718 3.13700 -0.00299 0.00255 -3.13709 -3.14063 0.00292 -0.86919 -3.02910 1.22805 -2.93045 1.19283 -0.83322 1.33078 -0.82912 -2.85517 -2.75007 0.79747 -0.71385 2.83369 1.38564 -1.35001 1.12912 -3.05062 -0.96517 -0.93030 1.17315 -3.02459 -3.10657 -1.00313 1.08232 3.12494 -1.04152 1.05437 -1.01381 1.10292 -3.08437 1.10542 -3.06103 -0.96514 0.86914 3.02739 -1.22973 -1.33226 0.82599 2.85205 2.93008 -1.19485 0.83121 2.74738 -0.79811 -1.38878 1.34892 0.71011 -2.83538 -3.13597 -1.06530 1.03010 1.00157 3.07224 -1.11554 -1.11666 0.95401 3.04941 -1.16056 0.93349 3.01945 0.90013 2.99417 -1.20305 3.07712 -1.11202 0.97395 1.00538 3.11292 -1.12188 -3.13967 -1.03214 1.01625 -1.08428 1.02325 3.07164 -1.00471 -3.11241 1.12273 -3.14049 1.03500 -1.01305 1.08758 -1.02012 -3.06817 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 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 -0.00001 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 0.00001 -0.00000 -0.00000 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0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00006 0.00007 0.00007 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00009 -0.00002 -0.00004 0.00002 -0.00007 0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00007 -0.00001 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00007 -0.00014 -0.00001 0.00005 0.00000 0.00009 -0.00017 -0.00004 -0.00030 -0.00010 -0.00006 0.00003 0.00007 0.00027 0.00011 0.00014 -0.00002 -0.00003 0.00001 0.00020 0.00024 0.00010 0.00016 0.00013 -0.00015 -0.00009 -0.00013 -0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00005 0.00002 -0.00015 -0.00013 -0.00017 -0.00011 -0.00009 -0.00012 -0.00018 -0.00016 -0.00020 0.00001 0.00017 -0.00000 0.00015 0.00008 0.00023 0.00006 0.00000 0.00004 0.00012 0.00006 0.00009 0.00007 0.00001 0.00004 -0.00007 -0.00003 -0.00003 -0.00014 -0.00010 -0.00010 -0.00011 -0.00007 -0.00008 -0.00008 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00007 -0.00005 -0.00003 0.00012 -0.00005 0.00011 -0.00006 0.00010 -0.00007 -0.00020 -0.00021 -0.00021 -0.00018 -0.00018 -0.00018 -0.00016 -0.00016 -0.00016 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00006 0.00007 0.00007 2.65730 2.65008 2.71305 2.65110 3.08919 2.62481 2.05397 2.62841 2.05283 2.62385 2.05217 2.04820 2.90921 2.78560 2.90123 2.92613 2.90910 2.78688 2.92629 2.90237 2.87497 2.07057 2.07066 2.87493 2.07074 2.07073 2.06950 2.07216 2.06154 2.06396 2.06917 2.06394 2.06190 2.07020 2.06347 2.07016 2.06193 2.06185 2.06905 2.06399 2.31096 2.75122 2.75580 2.09644 2.09769 2.08901 2.04146 2.20208 2.03955 2.14631 2.06114 2.07573 2.08263 2.10117 2.09938 2.07857 2.10731 2.09731 2.12090 2.07962 2.08267 1.90420 1.86748 1.90984 1.90704 1.99935 1.87135 1.90544 1.90803 1.86837 2.00078 1.90584 1.87075 1.97655 1.89667 1.88187 1.93614 1.89513 1.87402 1.97520 1.89561 1.88429 1.93621 1.89576 1.87340 1.89907 1.92185 1.93245 1.92157 1.93219 1.85668 2.04746 2.03812 2.12759 1.93417 1.94996 1.90463 1.88529 1.90184 1.88680 1.92987 1.96643 1.91813 1.88930 1.87782 1.87943 1.92994 1.91754 1.96653 1.87820 1.88949 1.87932 1.93008 1.90518 1.94941 1.90336 1.88765 1.88716 2.01670 1.89264 1.88538 1.90572 1.90213 1.85451 -0.01229 3.11371 3.11878 -0.03841 0.00685 -3.13665 -3.12427 0.01541 1.76513 -1.76155 -1.38694 1.36956 0.00907 -3.12898 -3.11841 0.02673 0.11320 2.25851 -2.02176 -3.04398 -0.89866 1.10425 0.00006 3.14027 3.13808 -0.00490 -0.00601 3.13718 3.13697 -0.00302 0.00260 -3.13707 -3.14058 0.00293 -0.86934 -3.02923 1.22788 -2.93056 1.19274 -0.83334 1.33060 -0.82929 -2.85537 -2.75006 0.79763 -0.71385 2.83384 1.38572 -1.34977 1.12919 -3.05062 -0.96513 -0.93018 1.17320 -3.02449 -3.10650 -1.00312 1.08237 3.12487 -1.04155 1.05434 -1.01395 1.10282 -3.08448 1.10531 -3.06111 -0.96522 0.86907 3.02734 -1.22976 -1.33230 0.82598 2.85206 2.93001 -1.19490 0.83118 2.74749 -0.79816 -1.38867 1.34886 0.71020 -2.83545 -3.13617 -1.06551 1.02990 1.00139 3.07206 -1.11572 -1.11682 0.95385 3.04925 -1.16055 0.93347 3.01943 0.90014 2.99416 -1.20307 3.07709 -1.11208 0.97388 1.00543 3.11295 -1.12185 -3.13965 -1.03212 1.01626 -1.08422 1.02330 3.07169 -1.00463 -3.11233 1.12281 -3.14044 1.03505 -1.01300 1.08764 -1.02006 -3.06810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000561 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.501656e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 39 39 39 2 6 22 3 39 4 7 5 8 6 9 10 13 22 23 27 14 22 31 35 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 40 41 42 1.4062 1.4024 1.4357 1.4029 1.6347 1.389 1.0869 1.3909 1.0863 1.3885 1.086 1.0839 1.5395 1.4741 1.5353 1.5484 1.5394 1.4748 1.5485 1.5359 1.5214 1.0957 1.0957 1.5214 1.0958 1.0958 1.0951 1.0965 1.0909 1.0922 1.095 1.0922 1.0911 1.0955 1.0919 1.0955 1.0911 1.0911 1.0949 1.0922 1.2229 1.4559 1.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 22 22 23 14 14 14 22 22 31 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 1 1 11 11 11 11 24 24 25 11 11 11 28 28 29 12 12 12 32 32 33 12 12 12 36 36 37 2 2 2 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 6 22 22 3 39 39 4 7 7 5 8 8 6 9 9 5 10 10 22 23 27 23 27 27 22 31 35 31 35 35 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 120.1162 120.1924 119.6887 116.9677 126.1684 116.8585 122.974 118.0948 118.9309 119.3262 120.3883 120.2855 119.0938 120.7398 120.1664 121.5183 119.1536 119.328 109.1051 106.9975 109.4275 109.2669 114.5533 107.2166 109.1741 109.321 107.0482 114.6387 109.1966 107.1853 113.2493 108.6709 107.8231 110.9326 108.5831 107.3716 113.1691 108.6097 107.9615 110.9372 108.6223 107.3369 108.8083 110.1142 110.7218 110.0985 110.7056 106.3801 117.3136 116.7756 121.9027 110.8196 111.7257 109.1251 108.0216 108.9672 108.1046 110.5724 112.6675 109.9009 108.2482 107.5932 107.6841 110.5776 109.8653 112.6734 107.6136 108.2595 107.6781 110.5823 109.1599 111.6951 109.0568 108.1537 108.1254 115.5475 108.4358 108.0321 109.1903 108.9811 106.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 6 6 22 22 2 2 22 22 2 2 6 6 1 1 39 39 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 22 22 22 23 23 23 27 27 27 13 13 23 23 27 27 13 13 13 22 22 22 27 27 27 13 13 13 22 22 22 23 23 23 22 22 22 31 31 31 35 35 35 14 14 31 31 35 35 14 14 14 22 22 22 35 35 35 14 14 14 22 22 22 31 31 31 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 22 22 22 22 3 3 3 3 39 39 39 39 39 39 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 39 3 39 5 10 5 10 11 12 11 12 4 7 4 7 40 41 42 40 41 42 5 8 5 8 6 9 6 9 1 10 1 10 15 16 17 15 16 17 15 16 17 1 12 1 12 1 12 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 18 19 15 18 19 15 18 19 1 11 1 11 1 11 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 -0.7092 178.412 178.6954 -2.1834 0.3985 -179.7135 -179.0092 0.8789 101.1192 -100.9361 -79.4737 78.4711 0.5214 -179.2774 -178.6834 1.5178 6.4799 129.3937 -115.8459 -174.3981 -51.4842 63.2762 0.0046 179.9231 179.8018 -0.2796 -0.3445 179.747 179.7369 -0.1716 0.1459 -179.742 -179.9451 0.1671 -49.8009 -173.5544 70.3619 -167.9025 68.344 -47.7397 76.2482 -47.5053 -163.589 -157.5675 45.6915 -40.9006 162.3583 79.3914 -77.3497 64.6939 -174.7876 -55.3001 -53.302 67.2164 -173.2961 -177.9935 -57.475 62.0125 179.0458 -59.6747 60.4112 -58.0869 63.1926 -176.7215 63.3362 -175.3843 -55.2985 49.7982 173.4569 -70.4584 -76.3331 47.3255 163.4102 167.8815 -68.4598 47.6248 157.4131 -45.7281 -79.5713 77.2875 40.6861 -162.4551 -179.6776 -61.0369 59.0206 57.3859 176.0266 -63.9159 -63.9798 54.6609 174.7184 -66.495 53.4849 173.0019 51.5736 171.5534 -68.9295 176.3063 -63.7138 55.8032 57.6043 178.3569 -64.2791 -179.8901 -59.1375 58.2266 -62.1246 58.628 175.9921 -57.5657 -178.3279 64.3275 -179.9366 59.3012 -58.0434 62.3136 -58.4486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.406200 0.000000 2.394738 1.402899 0.000000 2.797967 2.453262 1.388985 0.000000 2.435218 2.833985 2.399234 1.390898 0.000000 1.402364 2.433711 2.746337 2.395937 1.388469 0.000000 3.377633 2.141425 1.086917 2.138066 3.379626 3.833227 0.000000 3.884201 3.430739 2.153112 1.086310 2.153749 3.385335 2.464349 0.000000 3.416133 3.919882 3.390512 2.158244 1.085960 2.150013 4.284129 2.493817 0.000000 2.149953 3.409754 3.830195 3.377062 2.139355 1.083863 4.917085 4.280227 2.465072 0.000000 2.485218 3.428554 4.632631 5.089227 4.511160 3.239436 5.479225 6.147637 5.273219 3.209354 0.000000 2.478671 3.420333 4.607057 5.056447 4.483548 3.222822 5.449954 6.109671 5.244746 3.199474 2.577891 0.000000 3.758493 4.507582 5.840023 6.473066 5.974302 4.672243 6.572926 7.543370 6.761746 4.594396 1.539499 2.956709 0.000000 3.755058 4.502114 5.820967 6.448747 5.954785 4.661821 6.549841 7.514025 6.740894 4.588457 2.958719 1.539421 2.474168 0.000000 4.308791 5.184824 6.533569 7.104452 6.494372 5.125270 7.308536 8.190544 7.222400 4.889320 2.556105 2.554845 1.521370 1.521352 0.000000 4.599250 5.367392 6.640717 7.208227 6.653584 5.377024 7.373193 8.255412 7.369454 5.200243 2.156529 3.966707 1.095696 3.441620 2.169383 0.000000 3.933974 4.347211 5.712564 6.553860 6.282304 5.072560 6.293709 7.603090 7.176528 5.208329 2.145542 3.313995 1.095742 2.707130 2.139560 1.765820 0.000000 4.593061 5.358695 6.610628 7.168766 6.621191 5.359340 7.336770 8.207266 7.333986 5.188805 3.967940 2.155734 3.441739 1.095783 2.169491 4.302260 3.712130 0.000000 3.933756 4.344661 5.696058 6.532733 6.266526 5.065728 6.272483 7.576817 7.159523 5.205557 3.318694 2.147314 2.709343 1.095786 2.140082 3.713118 2.479157 1.765534 0.000000 5.312984 6.068579 7.448953 8.108892 7.559074 6.199534 8.153456 9.194242 8.308527 5.984442 3.499222 3.498177 2.158655 2.158441 1.095130 2.503318 2.464534 2.504210 2.463744 0.000000 4.625012 5.707338 6.975946 7.352458 6.552997 5.165027 7.847848 8.426025 7.143030 4.703231 2.851141 2.849762 2.167376 2.167157 1.096540 2.507508 3.058894 2.506224 3.059056 1.754710 0.000000 1.435697 2.463581 3.721249 4.233250 3.737682 2.454026 4.598145 5.319518 4.603268 2.658564 1.474074 1.474757 2.455294 2.456831 2.873705 3.394250 2.758396 3.395058 2.762817 3.881816 3.258195 0.000000 2.810618 3.257865 4.292596 4.866631 4.577183 3.610696 4.978992 5.833724 5.393593 3.879347 1.535261 3.839788 2.471629 4.242982 3.850328 2.753093 2.565803 5.315673 4.303287 4.618166 4.276371 2.454265 0.000000 2.940136 2.938258 4.035969 4.892325 4.887436 4.024554 4.534246 5.835946 5.824885 4.505108 2.176627 3.980144 2.748675 4.268166 4.090063 3.195291 2.388230 5.361897 4.050216 4.740585 4.745286 2.661845 1.090920 0.000000 2.602340 3.013426 3.747928 4.115921 3.826472 3.086006 4.478468 5.012146 4.579103 3.447507 2.188908 4.247095 3.447075 4.959965 4.712154 3.723698 3.619178 5.997669 5.085791 5.573950 5.009612 2.785232 1.092202 1.766425 0.000000 3.878760 4.334050 5.313339 5.838547 5.504892 4.558273 5.952312 6.760997 6.234999 4.687713 2.158121 4.675110 2.645411 4.848801 4.131652 2.472121 2.784878 5.900919 4.931093 4.746806 4.489543 3.395921 1.094958 1.779196 1.770623 0.000000 3.264532 4.466920 5.443325 5.529446 4.622032 3.382486 6.406570 6.526110 5.103149 2.898866 1.548437 3.342266 2.520614 3.844481 3.188298 2.635800 3.443068 4.645998 4.506898 4.138503 2.916577 2.543127 2.482327 3.451455 2.711659 2.712037 0.000000 3.029106 4.252409 4.988322 4.839693 3.825166 2.744434 5.996101 5.766195 4.179141 2.198255 2.186109 3.723044 3.478029 4.562861 4.153495 3.660582 4.285325 5.343025 5.208051 5.157578 3.872911 2.805273 2.747057 3.742168 2.522553 3.112603 1.092192 0.000000 3.757475 5.070015 6.072625 6.094679 5.067329 3.771365 7.074727 7.097976 5.458135 3.069212 2.211421 3.175036 2.792983 3.576195 2.910123 2.948485 3.836469 4.165513 4.441638 3.850399 2.304033 2.873628 3.461244 4.334709 3.751211 3.701469 1.091105 1.769101 0.000000 4.190101 5.266783 6.225298 6.335793 5.478964 4.333402 7.133932 7.294009 5.917026 3.877545 2.180047 4.316490 2.759249 4.576138 3.617228 2.419977 3.659306 5.386773 5.172676 4.384298 3.327662 3.469434 2.671302 3.698358 2.972248 2.438174 1.095499 1.765304 1.765452 0.000000 3.260027 4.460370 5.416664 5.492021 4.589064 3.364103 6.375428 6.481311 5.066967 2.887159 3.343371 1.548517 3.842610 2.518957 3.185919 4.645483 4.502866 2.631264 3.442703 4.135920 2.913673 2.544981 4.746363 5.155932 4.985913 5.483977 3.404588 3.632786 2.836892 4.419639 0.000000 3.020467 4.244408 4.957903 4.794124 3.780351 2.715200 5.962358 5.712951 4.129204 2.172512 3.715709 2.186062 4.554681 3.476662 4.147143 5.334957 5.199295 3.658765 4.286776 5.151967 3.864412 2.802256 4.940597 5.397141 4.939840 5.753514 3.620116 3.512491 3.185969 4.688470 1.091945 0.000000 4.179128 5.251253 6.179800 6.274791 5.426563 4.304237 7.080726 7.220536 5.859234 3.859082 4.320383 2.179651 4.579974 2.761838 3.622901 5.393015 5.172875 2.420648 3.659914 4.390421 3.335024 3.470330 5.747737 6.073341 6.042968 6.474528 4.424313 4.703374 3.743566 5.390910 1.095482 1.765322 0.000000 3.764892 5.074900 6.068338 6.086381 5.062611 3.774518 7.067128 7.085650 5.451926 3.077064 3.182460 2.211579 3.574991 2.785874 2.902636 4.166191 4.438420 2.934743 3.831592 3.840682 2.294758 2.881057 4.662471 5.247682 4.953254 5.217226 2.846852 3.211968 2.022526 3.744973 1.091124 1.769042 1.765387 0.000000 2.797485 3.239339 4.238091 4.799280 4.523159 3.580122 4.916057 5.755594 5.338438 3.861800 3.839547 1.535865 4.242008 2.472860 3.850644 5.315061 4.299279 2.754556 2.568518 4.619033 4.276239 2.454244 4.804353 4.677802 5.086205 5.766509 4.744453 4.945975 4.653380 5.744840 2.482377 2.752350 2.665368 3.461084 0.000000 2.900562 2.888079 3.951462 4.799977 4.811909 3.972522 4.441547 5.733984 5.750306 4.468882 3.966832 2.174302 4.265105 2.762395 4.097701 5.358308 4.045305 3.216910 2.408351 4.753926 4.750770 2.644935 4.659244 4.288886 5.000367 5.632193 5.140975 5.382300 5.231719 6.059343 3.449322 3.737122 3.698921 4.332704 1.091087 0.000000 3.870056 4.313298 5.255498 5.771268 5.457982 4.538365 5.879157 6.679073 6.187964 4.684604 4.671697 2.159047 4.837116 2.632587 4.121397 5.890492 4.910857 2.461673 2.762292 4.732836 4.485810 3.394711 5.760676 5.637397 6.114477 6.664896 5.486501 5.768643 5.215861 6.472146 2.727354 3.141935 2.450420 3.710040 1.094889 1.780268 0.000000 2.608320 3.021626 3.709216 4.052070 3.771431 3.060085 4.433008 4.934935 4.518327 3.429781 4.258085 2.189076 4.967371 3.446399 4.712256 6.005126 5.094548 3.714630 3.626809 5.574078 5.004395 2.798527 5.105245 5.047028 5.156544 6.133299 4.988229 4.950767 4.939403 6.046931 2.697628 2.514832 2.941539 3.742054 1.092218 1.768051 1.770814 0.000000 2.713488 1.634730 2.590887 3.908650 4.463915 3.983309 2.700110 4.742256 5.549603 4.859306 3.873273 3.900323 4.469439 4.492435 5.189757 5.342962 3.922831 5.376619 3.952000 5.847854 5.971499 3.094361 3.532822 2.739676 3.670434 4.481211 5.247890 5.315006 5.865762 5.907964 5.275382 5.343472 5.941287 5.885454 3.586669 2.778410 4.527358 3.756121 0.000000 2.994829 2.427335 3.653673 4.868430 5.169034 4.390351 3.900970 5.792996 6.239629 5.073408 3.419951 3.391845 3.623591 3.598765 4.247717 4.536254 2.939340 4.502469 2.911536 4.779381 5.144881 2.771350 3.331634 2.501310 3.819311 4.180239 4.927525 5.242863 5.446692 5.539702 4.902395 5.218634 5.501338 5.435838 3.277558 2.423639 4.101654 3.794715 1.222863 0.000000 3.707054 2.509433 2.961134 4.290424 5.080309 4.831439 2.680750 4.932259 6.130163 5.764192 5.196296 4.654634 5.709204 5.241915 6.202050 6.648736 5.117188 5.942413 4.591706 6.793076 7.006942 4.198660 4.982632 4.185096 5.067321 5.935510 6.547050 6.573646 7.061891 7.282678 5.985861 5.997601 6.466672 6.764753 3.856356 2.912187 4.612659 3.907096 1.455888 2.187564 0.000000 3.617659 2.504991 3.053958 4.345933 5.060316 4.752639 2.880040 5.026566 6.105829 5.653144 4.425861 5.120170 5.015955 5.614710 6.032406 5.680544 4.372342 6.583415 5.051774 6.625962 6.828334 4.060539 3.566517 2.633338 3.603059 4.310972 5.748112 5.770172 6.549367 6.200214 6.465851 6.507819 7.228129 6.940350 5.006218 4.220285 5.963805 5.146910 1.458328 2.186824 2.331302 0.000000 0.5139057 0.3179967 0.2902262 1 -864.935918837 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.63D-14 1.00D-09 XBig12= 9.64D+01 3.50D+00. AX will form 62 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.63D-14 1.00D-09 XBig12= 9.94D+00 3.56D-01. 126 vectors produced by pass 2 Test12= 3.63D-14 1.00D-09 XBig12= 3.08D-01 1.15D-01. 126 vectors produced by pass 3 Test12= 3.63D-14 1.00D-09 XBig12= 2.94D-03 9.05D-03. 126 vectors produced by pass 4 Test12= 3.63D-14 1.00D-09 XBig12= 2.91D-05 6.98D-04. 126 vectors produced by pass 5 Test12= 3.63D-14 1.00D-09 XBig12= 2.01D-07 4.19D-05. 125 vectors produced by pass 6 Test12= 3.63D-14 1.00D-09 XBig12= 1.26D-09 3.06D-06. 39 vectors produced by pass 7 Test12= 3.63D-14 1.00D-09 XBig12= 8.14D-12 2.30D-07. 3 vectors produced by pass 8 Test12= 3.63D-14 1.00D-09 XBig12= 4.74D-14 1.74D-08. 2 vectors produced by pass 9 Test12= 3.63D-14 1.00D-09 XBig12= 2.70D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 925 with 129 vectors. Isotropic polarizability for W= 0.000000 227.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.322485 -0.265835 -0.264705 -0.256160 -0.219172 0.070601 0.077557 0.081800 0.086934 0.094335 2.033587 1.781901 1.174711 1.265961 1.885181 0.134535 0.110422 0.137651 0.112620 0.126455 8.612227548089D+02 PT99265.500S 2024-02-11T01:34:46.000 -10.24986 -10.23378 -10.22982 -10.22736 -10.22710 -10.22701 -10.22467 -10.22187 -10.22161 -10.21661 -10.21119 -10.20962 -10.19088 -6.77940 -1.15580 -1.12806 -0.97730 -0.89149 -0.85982 -0.85023 -0.79118 -0.77907 -0.75749 -0.73747 -0.73056 -0.72211 -0.66231 -0.63323 -0.62260 -0.62045 -0.57249 -0.53843 -0.52866 -0.51092 -0.50910 -0.50196 -0.48894 -0.47572 -0.46864 -0.45817 -0.45753 -0.44883 -0.44476 -0.44169 -0.43743 -0.42712 -0.42555 -0.42298 -0.41300 -0.39744 -0.39413 -0.39189 -0.38751 -0.38493 -0.37905 -0.37459 -0.36810 -0.35751 -0.35584 -0.34768 -0.34247 -0.32625 -0.32248 -0.26584 -0.26471 -0.25616 -0.21917 0.07060 0.07756 0.08180 0.08693 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5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 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 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 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 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 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 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 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 F 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 42 F 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 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 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 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|12 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|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 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 F 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|42 F 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 1.10453 0.88461 0.21105 0.23332 0.17858 0.75194 0.49481 0.52657 0.44200 0.44495 0.11190 0.20327 0.40119 -0.08018 0.12864 -0.19548 -0.05716 0.00552 0.01019 0.01040 0.03811 0.03405 1.10457 0.88454 0.22695 0.24874 0.14863 0.76634 0.51646 0.56962 0.38766 0.50691 0.12224 0.23766 0.31582 -0.14615 0.07123 0.37622 0.02093 0.00374 0.00897 0.00614 0.01460 0.02005 1.10444 0.88466 0.23576 0.23365 0.16602 0.75600 0.52894 0.52485 0.42460 0.46310 0.26174 0.18587 0.36879 -0.18239 0.10871 -0.02411 0.03343 0.00387 0.00570 0.00837 0.01847 0.02361 1.10440 0.88468 0.22926 0.23917 0.17086 0.75280 0.51541 0.53325 0.43499 0.44722 0.22149 0.17380 0.38495 0.26430 0.05700 -0.02386 0.02159 0.00390 0.00493 0.01035 0.01936 0.02084 1.10439 0.88470 0.23969 0.22763 0.17307 0.75111 0.53395 0.51239 0.43933 0.45537 0.15787 0.26441 0.38657 0.26236 0.12135 0.11981 0.02109 0.00369 0.01199 0.00369 0.02297 0.01679 1.10442 0.88453 0.23326 0.23472 0.17204 0.75444 0.52092 0.52173 0.43473 0.44296 0.20686 0.18882 0.38784 -0.24643 0.13318 -0.02252 0.07164 0.00404 0.00661 0.00860 0.01648 0.02115 0.27365 0.48941 0.04597 -0.04233 0.01023 0.00828 0.00560 0.27337 0.50007 0.05105 -0.03360 0.01251 0.00569 0.00612 0.27336 0.49869 0.04883 -0.05164 0.00442 0.01367 0.00643 0.27533 0.48431 0.07243 -0.01103 0.01134 0.00752 0.00639 1.10461 0.88498 0.20740 0.20732 0.19017 0.73419 0.50205 0.50765 0.47266 0.48201 0.27698 0.24864 0.22552 -0.14659 0.04638 0.07612 0.17621 0.02262 0.02387 0.01960 0.01489 0.02424 1.10461 0.88498 0.20783 0.20726 0.18964 0.73437 0.50289 0.50678 0.47277 0.48053 0.27627 0.25015 0.22062 -0.16494 0.05173 0.10546 0.13777 0.02016 0.02426 0.02357 0.01374 0.02337 1.10433 0.88487 0.21247 0.21434 0.21166 0.73801 0.50967 0.51073 0.50458 0.46729 0.26791 0.30194 0.28335 -0.01366 0.00833 -0.00219 -0.03544 0.01355 0.01612 0.00480 0.00936 0.01436 1.10433 0.88487 0.21233 0.21325 0.21286 0.73800 0.50966 0.50852 0.50689 0.46759 0.26549 0.30308 0.28468 0.00773 0.00586 -0.00907 -0.02334 0.01379 0.01611 0.00449 0.00961 0.01422 1.10430 0.88497 0.21267 0.21591 0.21106 0.73244 0.50685 0.50986 0.51371 0.47042 0.30957 0.34899 0.20869 0.14542 -0.03662 0.03972 -0.01882 0.01660 0.01413 0.00633 0.00456 0.01804 0.27494 0.48056 0.06982 -0.00619 0.00682 0.00476 0.00976 0.27378 0.46965 0.05371 0.02356 0.00636 0.01079 0.00420 0.27495 0.48050 0.07010 -0.00577 0.00669 0.00457 0.01007 0.27375 0.46953 0.05205 0.02893 0.00633 0.01074 0.00426 0.27399 0.48807 0.04440 -0.05590 0.00827 0.00896 0.00466 0.27466 0.48351 0.08110 0.01757 0.00633 0.01098 0.00468 1.09526 0.89604 0.23380 0.34335 0.22335 0.82132 0.55066 0.74045 0.53449 0.70820 0.33328 0.61839 0.31723 -0.73780 -0.15805 -0.04934 -0.26945 0.00795 0.00961 0.00355 0.00332 0.00513 1.10428 0.88483 0.21560 0.22147 0.20874 0.73612 0.51059 0.52068 0.49508 0.49132 0.28828 0.37008 0.29139 0.10397 -0.00986 0.00694 -0.01018 0.01086 0.01218 0.00276 0.00463 0.01392 0.27090 0.45593 0.04301 0.00728 0.00689 0.01155 0.00475 0.27244 0.47280 0.05339 0.00839 0.00900 0.00872 0.00480 0.27283 0.48535 0.06867 -0.00622 0.00667 0.00506 0.01028 1.10431 0.88476 0.21568 0.21355 0.21479 0.73939 0.50798 0.50666 0.50486 0.46093 0.33108 0.27674 0.33975 0.09988 -0.01985 0.04089 -0.03579 0.00938 0.01151 0.00368 0.00594 0.01332 0.27274 0.47390 0.06734 0.00669 0.00933 0.00847 0.00511 0.27407 0.48312 0.08444 0.02598 0.00890 0.00530 0.00914 0.27240 0.48201 0.06357 -0.01107 0.00632 0.00471 0.01112 1.10431 0.88476 0.21584 0.21443 0.21383 0.73943 0.50821 0.50775 0.50357 0.46071 0.33062 0.28438 0.33298 0.10855 -0.01895 0.04292 -0.03726 0.00881 0.01026 0.00591 0.00474 0.01409 0.27282 0.47371 0.06835 0.00672 0.00935 0.00850 0.00514 0.27239 0.48215 0.06332 -0.01018 0.00616 0.00494 0.01104 0.27404 0.48320 0.08393 0.02397 0.00914 0.00594 0.00827 1.10429 0.88482 0.21540 0.21916 0.21103 0.73628 0.51027 0.51625 0.49952 0.49145 0.28773 0.35717 0.30747 0.10366 -0.01264 0.00622 -0.00619 0.00810 0.01237 0.00622 0.00386 0.01389 0.27106 0.45741 0.04154 0.01000 0.00673 0.01021 0.00598 0.27286 0.48471 0.06782 -0.00766 0.00657 0.00546 0.00996 0.27251 0.47286 0.05391 0.00726 0.00879 0.00859 0.00508 1.13254 0.85489 0.16094 0.16817 0.11417 0.62714 0.35207 0.38236 0.25550 0.05853 0.13426 0.09912 0.09129 0.13091 0.05376 0.01373 0.00353 0.06049 0.05171 0.04316 0.04395 0.03127 0.26938 0.54224 0.31671 -0.17258 0.00812 0.00247 0.00077 1.07784 0.91684 0.39200 0.40283 0.38538 1.06975 0.78350 0.79812 0.77492 0.90302 0.60027 0.62535 0.58123 -0.13396 0.02052 0.04834 0.05843 0.00041 0.00073 0.00052 0.00031 0.00039 1.07784 0.91684 0.40014 0.41062 0.36930 1.06989 0.79430 0.80904 0.75212 0.90365 0.62433 0.64467 0.54065 -0.13472 0.02634 0.04784 0.05494 0.00084 0.00075 0.00046 0.00015 0.00013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H C C C C C H H H H H H N C H H H C H H H C H H H C H H H B H F F 0.117165 -0.411884 -0.134073 -0.470710 -0.714211 -0.080027 0.209194 0.184778 0.206229 0.153695 -0.301528 -0.273828 -0.226399 -0.250951 -0.418792 0.159525 0.157945 0.158884 0.154409 0.227549 0.121175 0.769252 -0.473694 0.199699 0.170465 0.157365 -0.429449 0.156422 0.109051 0.170955 -0.439896 0.155416 0.170174 0.111507 -0.476305 0.197063 0.160265 0.170991 0.136500 0.032899 -0.306719 -0.310104 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 22 23 27 31 35 39 41 42 C C C C C C C C C C C N C C C C B F F 0.117165 -0.411884 0.075121 -0.285932 -0.507983 0.073669 -0.301528 -0.273828 0.091071 0.062342 -0.070068 0.769252 0.053835 0.006979 -0.002799 0.052013 0.169399 -0.306719 -0.310104 -1.00000 256.958 10.506 227.243 -1.459 -3.861 198.393 232.211 1.661 225.690 -0.609 -4.278 190.220 0.0006 0.0007 0.0008 12.8258 25.2703 29.6108 75.5691 79.2220 94.9641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.4773 77.0955 94.4767 103.4342 131.2522 136.0055 148.4328 192.2382 194.2125 238.8693 256.7622 260.4273 267.5765 303.6759 308.9855 315.5515 332.1547 341.4226 360.9149 365.2010 378.4679 405.1833 418.8628 446.5763 481.9015 491.9454 496.7593 525.6714 554.1993 569.8613 590.1276 599.4118 619.3393 679.8956 767.6108 772.4539 780.8302 804.4614 823.1930 854.2420 876.9643 884.6710 903.9848 906.9292 925.4399 927.1702 931.4342 959.1072 974.4206 985.0930 995.7437 1008.9981 1012.6547 1017.2129 1070.1113 1074.9402 1083.4756 1085.6818 1088.3332 1115.3943 1130.2842 1159.9348 1179.8098 1185.0059 1194.1040 1211.9892 1226.3951 1239.3016 1255.7565 1260.0439 1284.5196 1300.6994 1308.1602 1332.0681 1338.9790 1373.5716 1383.8933 1387.5358 1399.2136 1403.0411 1412.1290 1417.7925 1471.8104 1473.1477 1480.2628 1481.7980 1487.6608 1492.2607 1496.6082 1499.9434 1506.7938 1512.2146 1515.9627 1518.5568 1524.4121 1629.5644 1654.0244 2430.3691 3029.8342 3032.7629 3035.7501 3036.5548 3038.7049 3042.5418 3045.9763 3068.8027 3079.6590 3088.2805 3107.8761 3111.6071 3114.4663 3116.8885 3134.8541 3146.4214 3148.7362 3150.3204 3157.9350 3171.2415 3185.1340 3207.4190 4.5924 3.9163 3.9701 5.3312 3.9685 5.9325 3.1851 4.9797 1.1312 2.7834 3.2325 4.6524 1.4872 2.1949 1.3933 1.7365 1.2734 1.9625 1.9766 3.1878 3.5718 2.8646 2.4253 2.1162 2.4799 5.9044 3.1944 2.7528 3.8542 4.1219 3.1087 2.5735 5.4318 4.2708 3.2338 2.3418 1.6839 2.8241 2.9388 4.2697 1.5443 2.2014 5.1149 1.5702 1.8857 1.4874 1.5878 2.3732 2.0837 1.3912 1.7009 1.3164 1.4161 1.2861 2.0554 1.8713 1.7347 1.5688 2.1940 1.4767 1.4645 1.2876 1.1127 2.1197 2.3574 2.5520 2.9162 2.1733 2.9080 1.8582 1.5475 2.2135 5.8506 2.8181 1.3462 1.4704 1.2681 1.3496 1.4959 1.5445 1.2459 1.2994 1.9778 1.1160 1.0694 1.0693 1.0588 1.0560 1.0656 1.0784 1.0853 1.1045 1.1809 1.8315 1.1004 6.2474 5.8243 1.0762 1.0595 1.0556 1.0441 1.0526 1.0425 1.0425 1.0473 1.0978 1.1042 1.1034 1.0966 1.0966 1.0989 1.0978 1.1026 1.1024 1.0986 1.1018 1.0842 1.0898 1.0957 1.0935 0.0150 0.0137 0.0209 0.0336 0.0403 0.0647 0.0413 0.1084 0.0251 0.0936 0.1256 0.1859 0.0627 0.1193 0.0784 0.1019 0.0828 0.1348 0.1517 0.2505 0.3014 0.2771 0.2507 0.2487 0.3393 0.8419 0.4644 0.4482 0.6975 0.7886 0.6379 0.5448 1.2276 1.1632 1.1226 0.8233 0.6049 1.0768 1.1734 1.8358 0.6998 1.0151 2.4627 0.7609 0.9515 0.7534 0.8116 1.2862 1.1657 0.7954 0.9936 0.7896 0.8556 0.7841 1.3868 1.2740 1.1998 1.0895 1.5311 1.0825 1.1023 1.0207 0.9125 1.7538 1.9805 2.2086 2.5842 1.9666 2.7018 1.7383 1.5044 2.2064 5.8989 2.9462 1.4220 1.6345 1.4309 1.5309 1.7256 1.7914 1.4639 1.5389 2.5242 1.4269 1.3806 1.3834 1.3807 1.3855 1.4062 1.4295 1.4519 1.4882 1.5989 2.4884 1.5066 9.7744 9.3882 3.7454 5.7304 5.7202 5.6690 5.7182 5.6715 5.6861 5.7248 6.0911 6.1703 6.2003 6.2408 6.2554 6.2805 6.2835 6.3840 6.4300 6.4174 6.4426 6.3703 6.4576 6.5492 6.6283 2.2223 0.5322 1.2593 0.0444 1.2666 8.5934 0.9406 7.5055 0.1951 1.1557 2.0083 2.7817 1.1279 0.3270 0.1815 0.2570 0.3159 0.1177 1.3609 0.0824 0.3227 1.2402 0.0933 3.4455 1.4531 0.1087 0.1265 0.2951 1.2572 19.1687 11.4014 9.6156 12.9432 3.2212 19.8690 11.5082 110.6272 3.4189 17.2444 132.6701 1.7273 3.4136 202.1964 16.3331 1.1771 3.6883 2.4503 8.9293 5.9362 0.5097 10.5712 1.0205 2.4306 0.5006 41.7636 43.4837 10.7204 5.3152 10.6864 8.2570 80.5942 43.3962 0.5723 76.7473 177.8087 30.8606 17.2787 1.1772 2.8308 0.7726 8.3383 85.1610 26.5971 93.7554 19.1852 2.7329 5.9138 27.7982 7.4930 21.1820 33.4185 10.0803 25.6766 3.0909 0.9972 1.1633 4.4144 1.1860 4.0098 4.1620 6.0801 4.1390 7.6751 42.3942 11.1647 13.5183 14.6462 407.1771 27.5018 12.2014 16.8158 28.1922 20.3043 174.4755 38.6972 80.6383 35.3195 82.0414 33.2714 10.2249 59.1093 115.1025 16.7643 11.3022 61.8693 9.5842 1.0349 29.7257 76.6957 23.7088 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.03 0.14 -0.02 0.04 0.24 -0.03 0.02 0.16 -0.02 -0.01 0.02 0.00 0.04 0.20 -0.02 0.06 0.36 -0.04 0.03 0.21 -0.03 -0.02 -0.04 0.01 0.07 -0.02 -0.01 -0.09 -0.01 -0.02 0.10 0.05 -0.05 -0.04 0.07 -0.03 0.06 0.06 0.00 0.16 0.05 -0.04 0.09 0.08 -0.06 -0.07 0.07 -0.08 -0.05 0.12 -0.06 0.10 0.11 0.00 0.08 0.01 -0.00 -0.03 -0.02 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