Gaussian 16 GINC-IRENE4268 PENASFRA f_tetramethylbenzopiperidine_prot 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:5.3,6.3,8.3,9.3,12.3,13.3,19.4/rA:42nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHBHFF/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;s22;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;-.3045,-.9864,.1226;2.382,-2.39,-.9026;2.4328,-2.1462,1.4132; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_tetramethylbenzopiperidine_prot.log nprocshared=128 mem=30GB chk=f_tetramethylbenzopiperidine_prot.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_prot 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 22 23 23 23 27 27 27 31 31 31 35 35 35 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 40 24 25 26 28 29 30 32 33 34 36 37 38 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 1.0398 1.092 1.0907 1.0921 1.0891 1.0876 1.0924 1.0891 1.0924 1.0875 1.092 1.0921 1.0907 1.4266 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 1 11 11 12 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 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 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 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 40 12 40 40 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 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 100.0646 119.5927 101.222 101.2881 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 109.3084 109.3539 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 D119 D120 D121 D122 D123 D124 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 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 13 23 23 23 27 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 14 31 31 31 35 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 1 1 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 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 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 22 22 3 3 3 3 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 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 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 40 11 12 40 4 7 4 7 41 42 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 40 1 12 40 1 12 40 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 40 1 11 40 1 11 40 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 0.1023 -72.3183 72.5962 -179.813 -0.0567 179.9057 179.7403 -0.2973 118.0351 -122.0894 -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 -59.7689 -50.1134 166.6851 56.676 70.0368 -73.1646 176.8263 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 59.7185 -70.0705 73.1101 -176.917 50.0943 -166.7251 -56.7522 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 25 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00251 0.00361 0.00383 0.00510 0.00664 0.00686 0.01188 0.01425 0.01868 0.02004 0.02157 0.02186 0.02203 0.02215 0.02240 0.02256 0.02342 0.02412 0.03555 0.03624 0.04212 0.04600 0.04759 0.04894 0.05012 0.05047 0.05086 0.05254 0.05371 0.05490 0.05733 0.05802 0.05916 0.05966 0.05989 0.06132 0.06329 0.06416 0.06562 0.07220 0.07435 0.07773 0.07913 0.08596 0.08615 0.09058 0.11965 0.13968 0.14461 0.15073 0.15811 0.15815 0.15892 0.15930 0.15970 0.15991 0.16000 0.16002 0.16008 0.16015 0.16034 0.16059 0.16069 0.16247 0.16346 0.16814 0.17261 0.21691 0.21990 0.22017 0.22553 0.23318 0.24561 0.25420 0.26112 0.26730 0.27529 0.28771 0.29154 0.29295 0.29358 0.29641 0.29989 0.30370 0.30718 0.34070 0.34110 0.34285 0.34406 0.34485 0.34506 0.34510 0.34535 0.34552 0.34565 0.34582 0.34616 0.34717 0.34777 0.34783 0.35067 0.35109 0.35388 0.35447 0.35531 0.35902 0.36876 0.38028 0.40290 0.41206 0.42080 0.43958 0.44628 0.46250 0.46947 0.47666 0.48015 0.54225 0.73923 -3.82291522e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D119 D120 D121 D122 D123 D124 2.65783 2.61522 2.79115 2.64729 2.93088 2.62102 2.04720 2.61802 2.04611 2.62929 2.04694 2.03827 2.89934 2.97156 2.88928 2.88173 2.89936 2.97288 2.88126 2.89000 2.87582 2.06362 2.07273 2.87631 2.06384 2.07266 2.06248 2.06674 1.93184 2.06511 2.06188 2.06228 2.05808 2.05404 2.06290 2.05723 2.06326 2.05407 2.06517 2.06196 2.06182 2.53959 2.48807 2.11225 2.08286 2.08808 2.05337 2.20385 2.02596 2.12347 2.07518 2.08453 2.08310 2.09739 2.10269 2.10219 2.10051 2.08049 2.09199 2.11308 2.07812 1.85182 1.90969 1.94823 1.85661 1.99089 1.90312 1.85064 1.94664 1.91226 1.99313 1.85493 1.90285 1.99056 1.86952 1.90142 1.93982 1.90165 1.85578 1.98962 1.87005 1.90052 1.93933 1.90256 1.85677 1.91125 1.90850 1.93878 1.90868 1.93923 1.85640 1.99498 1.99434 1.82563 2.08684 1.74994 1.74751 1.95443 1.96045 1.88418 1.90591 1.87207 1.88323 1.95929 1.99060 1.86194 1.90949 1.86528 1.87021 1.96018 1.86152 1.99139 1.86522 1.90914 1.86921 1.95570 1.88520 1.95961 1.87234 1.90539 1.88200 2.13637 2.12459 2.02223 -0.00322 3.13830 3.13654 -0.00512 0.00273 -3.13984 -3.13702 0.00359 1.89512 -1.89412 -0.00106 -1.24828 1.24566 3.13872 0.00086 -3.14046 -3.14066 0.00120 0.00166 -3.14012 -3.14001 0.00140 0.00195 -3.14128 -3.13991 0.00004 -0.00249 3.14114 3.14075 0.00119 0.00018 -3.14044 3.13976 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-0.00005 -0.00008 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00006 0.00006 0.00005 0.00007 0.00007 0.00007 0.00009 0.00009 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00005 0.00003 0.00003 2.65782 2.61522 2.79114 2.64729 2.93086 2.62102 2.04720 2.61802 2.04611 2.62929 2.04693 2.03827 2.89934 2.97152 2.88929 2.88174 2.89936 2.97290 2.88127 2.89001 2.87582 2.06362 2.07274 2.87630 2.06384 2.07265 2.06247 2.06674 1.93184 2.06511 2.06188 2.06228 2.05808 2.05404 2.06290 2.05722 2.06326 2.05407 2.06517 2.06196 2.06182 2.53960 2.48805 2.11225 2.08284 2.08810 2.05337 2.20387 2.02595 2.12347 2.07519 2.08453 2.08311 2.09739 2.10269 2.10219 2.10050 2.08050 2.09198 2.11307 2.07813 1.85180 1.90967 1.94824 1.85665 1.99089 1.90312 1.85065 1.94664 1.91226 1.99314 1.85493 1.90284 1.99054 1.86954 1.90140 1.93982 1.90166 1.85579 1.98963 1.87006 1.90052 1.93931 1.90257 1.85676 1.91125 1.90850 1.93877 1.90869 1.93922 1.85640 1.99498 1.99433 1.82564 2.08684 1.74997 1.74750 1.95442 1.96047 1.88417 1.90590 1.87206 1.88324 1.95927 1.99060 1.86194 1.90947 1.86531 1.87022 1.96019 1.86151 1.99140 1.86522 1.90915 1.86919 1.95571 1.88520 1.95961 1.87235 1.90537 1.88199 2.13636 2.12459 2.02224 -0.00328 3.13826 3.13641 -0.00523 0.00277 -3.13981 -3.13692 0.00368 1.89516 -1.89411 -0.00106 -1.24831 1.24561 3.13866 0.00093 -3.14041 -3.14062 0.00122 0.00162 -3.14014 -3.14003 0.00140 0.00193 -3.14132 -3.13992 0.00003 -0.00250 3.14115 3.14074 0.00121 0.00019 -3.14043 3.13974 -0.00088 -0.92130 -3.07533 1.20724 -2.91775 1.21141 -0.78921 1.25731 -0.89672 -2.89734 -2.96536 0.86085 -1.02319 -0.93288 2.89333 1.00930 1.16580 -1.29118 3.10797 1.00978 -3.12127 -1.04709 -0.98355 1.16859 -3.04042 -3.13807 -0.98593 1.08825 3.02147 -1.07734 0.98383 -1.16291 1.02147 3.08264 0.90953 3.09390 -1.12811 0.92475 3.07791 -1.20368 -1.25486 0.89830 2.89989 2.91984 -1.21018 0.79141 2.96340 -0.86257 1.02283 -1.16919 1.28803 -3.10976 0.92930 -2.89667 -1.01126 -3.04674 -1.00898 1.05109 1.13873 -3.10669 -1.04663 -0.93277 1.10500 -3.11812 -1.02510 1.03353 3.10631 0.96723 3.02586 -1.18454 3.12326 -1.10130 0.97148 1.06099 -3.13110 -1.08747 -3.10672 -1.01563 1.02801 -1.06740 1.02370 3.06733 -1.06311 3.12910 1.08508 3.10496 1.01398 -1.03003 1.06419 -1.02679 -3.07080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000489 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.012340e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 22 23 23 23 27 27 27 31 31 31 35 35 35 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 40 24 25 26 28 29 30 32 33 34 36 37 38 41 42 1.4065 1.3839 1.477 1.4009 1.551 1.387 1.0833 1.3854 1.0828 1.3914 1.0832 1.0786 1.5343 1.5725 1.5289 1.5249 1.5343 1.5732 1.5247 1.5293 1.5218 1.092 1.0968 1.5221 1.0921 1.0968 1.0914 1.0937 1.0223 1.0928 1.0911 1.0913 1.0891 1.087 1.0916 1.0886 1.0918 1.087 1.0928 1.0911 1.0911 1.3439 1.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 11 11 12 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 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 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 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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 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 D119 D120 D121 D122 D123 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 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 13 23 23 23 27 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 14 31 31 31 35 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 1 1 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 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 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 22 22 3 3 3 3 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 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 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 40 11 12 40 4 7 4 7 41 42 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 40 1 12 40 1 12 40 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 40 1 11 40 1 11 40 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 -0.1843 179.8115 179.7107 -0.2935 0.1567 -179.8997 -179.738 0.2056 108.5822 -108.5253 -0.0609 -71.5213 71.3711 179.8355 0.0495 -179.9348 -179.9467 0.0689 0.0951 -179.9154 -179.9091 0.0805 0.1119 -179.9821 -179.9038 0.0022 -0.1429 179.9741 179.9514 0.0684 0.0105 -179.9342 179.8948 -0.0499 -52.7814 -176.1984 69.175 -167.1685 69.4145 -45.2121 72.0443 -51.3727 -165.9993 -169.9038 49.3199 -58.6273 -53.4501 165.7736 57.8265 66.7941 -73.9822 178.0706 57.8566 -178.8351 -59.9947 -56.3536 66.9547 -174.2048 -179.7974 -56.4891 62.3513 173.1242 -61.7181 56.3775 -66.6216 58.5361 176.6317 52.1178 177.2755 -64.6289 52.9884 176.3561 -68.9609 -71.8934 51.4743 166.1573 167.2988 -69.3335 45.3495 169.7877 -49.4226 58.6014 -66.9929 73.7968 -178.1792 53.2424 -165.9679 -57.9439 -174.5636 -57.8083 60.2266 65.2474 -177.9973 -59.9624 -53.441 63.3143 -178.6509 -58.7314 59.2183 177.9808 55.4205 173.3701 -67.8673 178.9515 -63.0989 55.6637 60.7876 -179.4027 -62.311 -178.005 -58.1953 58.8964 -61.1614 58.6483 175.74 -60.9141 179.2826 62.1694 177.8988 58.0955 -59.0177 60.9707 -58.8326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|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 1.10452 0.88445 0.19928 0.23743 0.18844 0.75148 0.47653 0.52918 0.46690 0.46261 0.09086 0.17647 0.36865 -0.02224 0.12783 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0.35794 -0.00141 0.03531 -0.05029 0.01599 0.01433 0.00640 0.00610 0.01524 0.27192 0.46631 0.01250 -0.01310 0.00724 0.00475 0.00989 0.27250 0.46999 0.01256 0.00044 0.00526 0.01166 0.00428 0.27187 0.46635 0.01263 -0.01321 0.00687 0.00449 0.01051 0.27250 0.46994 0.01210 -0.00083 0.00526 0.01164 0.00430 0.27185 0.47541 -0.00391 -0.06146 0.00936 0.00848 0.00443 0.27318 0.47622 0.03307 0.02556 0.00604 0.01158 0.00456 1.09551 0.89576 0.25336 0.26864 0.25363 0.86100 0.59101 0.61043 0.59696 0.74636 0.41795 0.42137 0.42204 -0.61163 -0.08510 0.14670 0.00165 0.00894 0.00783 0.00354 0.00775 0.00576 1.10425 0.88483 0.21687 0.22046 0.21161 0.73270 0.51473 0.51800 0.50226 0.49975 0.29575 0.33434 0.29115 0.29417 -0.01907 -0.00164 -0.01149 0.00983 0.01173 0.00280 0.00659 0.01183 0.27102 0.48001 0.02178 -0.00427 0.00581 0.01230 0.00463 0.27074 0.46674 0.01337 0.02604 0.00990 0.00807 0.00461 0.26888 0.47052 0.00550 -0.00994 0.00670 0.00491 0.01098 1.10423 0.88481 0.22108 0.20715 0.22247 0.73292 0.51924 0.49600 0.52321 0.48230 0.33954 0.22313 0.35803 0.21160 -0.03084 0.01649 -0.02736 0.00788 0.01117 0.00452 0.00659 0.01272 0.27179 0.46973 0.02423 0.00756 0.00979 0.00814 0.00533 0.27284 0.47786 0.03196 0.02301 0.00803 0.00558 0.01006 0.26927 0.46966 0.01107 -0.01187 0.00749 0.00444 0.01072 1.10423 0.88481 0.22128 0.21004 0.21946 0.73300 0.51930 0.50069 0.51823 0.48116 0.33678 0.23675 0.34632 0.21938 -0.03111 0.01422 -0.02500 0.00646 0.00998 0.00768 0.00525 0.01354 0.27190 0.47011 0.02451 0.00804 0.00989 0.00789 0.00559 0.26919 0.46985 0.01091 -0.01148 0.00699 0.00461 0.01105 0.27282 0.47836 0.03184 0.02205 0.00860 0.00661 0.00849 1.10425 0.88482 0.21605 0.21857 0.21427 0.73274 0.51317 0.51450 0.50727 0.49929 0.28757 0.32669 0.30646 0.29096 -0.02213 -0.00456 -0.00370 0.00787 0.01128 0.00544 0.00592 0.01225 0.27101 0.48034 0.02212 -0.00486 0.00583 0.01163 0.00528 0.26897 0.47053 0.00600 -0.00971 0.00637 0.00508 0.01114 0.27075 0.46675 0.01344 0.02527 0.00981 0.00785 0.00489 1.13268 0.85398 0.18033 0.21358 0.07074 0.64816 0.30590 0.39214 0.19235 0.25728 0.02161 0.07496 0.08583 -0.09589 -0.01306 0.00933 0.01463 0.01421 0.05249 0.03133 0.10813 0.10205 0.26574 0.36981 -0.05577 0.07725 0.00879 0.02419 0.00756 1.07783 0.91679 0.38167 0.39948 0.39972 1.07435 0.77473 0.79914 0.79539 0.89766 0.50599 0.56842 0.62678 -0.22203 -0.02372 -0.00489 0.00582 0.00057 0.00053 0.00042 0.00093 0.00170 1.07784 0.91682 0.37547 0.40829 0.39641 1.07766 0.77006 0.81448 0.79209 0.87817 0.45571 0.57211 0.61022 -0.23677 0.01200 0.01855 0.01446 0.00062 0.00088 0.00025 0.00136 0.00163 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 0.091884 -0.391276 -0.064477 -0.462881 -0.394753 -0.076892 0.283509 0.258876 0.297985 0.234870 -0.108835 -0.094228 -0.172145 -0.172388 -0.627805 0.240508 0.223306 0.240495 0.225092 0.295831 0.169798 0.080525 -0.631437 0.208727 0.200529 0.242445 -0.526874 0.203431 0.170643 0.239214 -0.532449 0.202073 0.238878 0.171233 -0.628992 0.208658 0.241615 0.201247 0.347246 0.302431 0.022714 0.041670 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.474928 -0.474797 -0.461099 -0.418190 -0.411691 -0.062817 -0.026546 -0.001429 0.008042 0.012025 1.226539 1.418101 1.455566 1.175850 1.220045 1.381837 1.308623 0.223139 0.210837 0.201310 8.610342301637D+02 -2.7876 2.8829 -0.3088 4.0221 -86.1225 -99.7798 -99.0827 8.4147 -0.7583 0.2999 8.8726 -4.7848 -4.0877 8.4147 -0.7583 0.2999 25.4694 12.5121 -0.9529 12.5433 14.8724 -2.0442 -18.8175 -17.1665 -7.1455 -2.6931 -2692.7599 -1374.9480 -1098.0340 28.7539 -19.0048 -17.9397 5.0723 -2.1218 24.5250 -683.6243 -663.5098 -445.9780 5.9129 -15.5163 -53.3989 0 -864.6813497 9.047E-9 4.057E-6 6.5965238,-3.5574065,-3.0391173,6.2561288,-0.5637607,0.2229698 C01 [X(C15H23B1F2N1)] -1.0430547 1.1075093 -0.1534923 0.000000689 0.000000936 0.000001828 -0.000006857 -0.000007750 0.000009073 0.000002298 -0.000005372 -0.000001358 0.000002855 -0.000006260 0.000003721 0.000002727 -0.000003721 -0.000000173 0.000003976 0.000000866 -0.000001221 -0.000000475 -0.000005773 0.000004483 0.000003510 -0.000006572 0.000004106 0.000006095 -0.000003930 -0.000001106 0.000002733 -0.000001487 -0.000001283 0.000005803 0.000000414 -0.000015488 -0.000000883 0.000001408 -0.000000161 -0.000005650 0.000004018 -0.000001176 0.000001525 -0.000000572 0.000000926 -0.000000308 0.000001694 -0.000001077 -0.000003845 0.000004218 -0.000004248 -0.000000108 0.000001453 -0.000000013 -0.000002074 0.000001719 -0.000002072 -0.000003673 0.000004728 -0.000002164 -0.000002476 0.000006787 -0.000001924 -0.000000119 0.000005702 -0.000004066 -0.000005487 -0.000002944 0.000011370 -0.000003354 0.000007889 0.000002784 -0.000003904 -0.000000658 0.000001466 -0.000001141 -0.000001125 0.000001205 -0.000005477 0.000001765 0.000000409 -0.000000151 0.000007737 0.000002229 0.000000123 0.000000684 -0.000003712 0.000001768 0.000004246 -0.000005369 -0.000000721 0.000003661 -0.000004096 0.000007176 0.000004760 -0.000000819 0.000005360 -0.000001529 -0.000001081 0.000002741 -0.000000545 -0.000002095 0.000002563 0.000001408 -0.000004933 0.000000558 -0.000005290 0.000000648 0.000000936 -0.000000921 0.000001123 0.000001787 -0.000000312 -0.000000033 0.000002881 -0.000004163 0.000000652 0.000007839 0.000000351 0.000002476 -0.000001752 -0.000001740 -0.000001453 -0.000009434 -0.000004205 0.000007272 -0.000008057 -0.000001575 0.000005346 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:5.3,6.3,8.3,9.3,12.3,13.3,19.4/rA:42nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHBHFF/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;s22;s39;s39;/rC:.711,.6549,-.0372;1.9031,-.0835,.0711;3.1121,.6217,.0135;3.1447,1.9994,-.1434;1.9536,2.6998,-.2438;.7352,2.03,-.1911;4.0427,.0729,.0938;4.0931,2.5201,-.1851;1.9602,3.776,-.3663;-.1785,2.5973,-.2726;-1.4018,.186,1.3349;-1.3408,-.1138,-1.3661;-2.5641,-.815,1.303;-2.5063,-1.0914,-1.1668;-3.3919,-.7637,.027;-3.1821,-.618,2.1815;-2.1646,-1.8288,1.428;-3.0829,-1.0983,-2.0943;-2.1034,-2.1043,-1.0454;-4.1993,-1.4953,.0901;-3.8695,.2128,-.0932;-.5851,-.0517,.0123;-.4626,-.1624,2.49;-.075,-1.181,2.409;.3733,.5344,2.5691;-1.0349,-.1065,3.4175;-1.8974,1.6173,1.5111;-1.0798,2.3222,1.6551;-2.5377,1.9668,.7053;-2.4934,1.6322,2.4255;-1.826,1.2394,-1.8743;-1.0028,1.9117,-2.1101;-2.3583,1.0503,-2.8086;-2.5213,1.741,-1.2062;-.3488,-.6979,-2.3729;.0457,-1.6636,-2.0472;-.8795,-.8645,-3.3116;.4826,-.0209,-2.5748;2.0177,-1.6198,.2502;-.3372,-1.037,.1259;.9397,-2.4193,.3194;3.1854,-2.2208,.3438; Gaussian 16 GINC-IRENE4268 PENASFRA f_tetramethylbenzopiperidine_prot 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:5.3,6.3,8.3,9.3,12.3,13.3,19.4/rA:42nC3C3C3C3C3C3HHHHCCCCCHHHHHHN4CHHHCHHHCHHHCHHHBHFF/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;s22;s39;s39;/rC:.711,.6549,-.0372;1.9031,-.0835,.0711;3.1121,.6217,.0135;3.1447,1.9994,-.1434;1.9536,2.6998,-.2438;.7352,2.03,-.1911;4.0427,.0729,.0938;4.0931,2.5201,-.1851;1.9602,3.776,-.3663;-.1785,2.5973,-.2726;-1.4018,.186,1.3349;-1.3408,-.1138,-1.3661;-2.5641,-.815,1.303;-2.5063,-1.0914,-1.1668;-3.3919,-.7637,.027;-3.1821,-.618,2.1815;-2.1646,-1.8288,1.428;-3.0829,-1.0983,-2.0943;-2.1034,-2.1043,-1.0454;-4.1993,-1.4953,.0901;-3.8695,.2128,-.0932;-.5851,-.0517,.0123;-.4626,-.1624,2.49;-.075,-1.181,2.409;.3733,.5344,2.5691;-1.0349,-.1065,3.4175;-1.8974,1.6173,1.5111;-1.0798,2.3222,1.6551;-2.5377,1.9668,.7053;-2.4934,1.6322,2.4255;-1.826,1.2394,-1.8743;-1.0028,1.9117,-2.1101;-2.3583,1.0503,-2.8086;-2.5213,1.741,-1.2062;-.3488,-.6979,-2.3729;.0457,-1.6636,-2.0472;-.8795,-.8645,-3.3116;.4826,-.0209,-2.5748;2.0177,-1.6198,.2502;-.3372,-1.037,.1259;.9397,-2.4193,.3194;3.1854,-2.2208,.3438; f_tetramethylbenzopiperidine_prot 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 22 23 23 23 27 27 27 31 31 31 35 35 35 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 40 24 25 26 28 29 30 32 33 34 36 37 38 41 42 1.4065 1.3839 1.477 1.4009 1.551 1.387 1.0833 1.3854 1.0828 1.3914 1.0832 1.0786 1.5343 1.5725 1.5289 1.5249 1.5343 1.5732 1.5247 1.5293 1.5218 1.092 1.0968 1.5221 1.0921 1.0968 1.0914 1.0937 1.0223 1.0928 1.0911 1.0913 1.0891 1.087 1.0916 1.0886 1.0918 1.087 1.0928 1.0911 1.0911 1.3439 1.3166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 11 11 12 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 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 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 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 40 12 40 40 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 41 42 42 121.0227 119.3389 119.6383 117.6496 126.2716 116.0788 121.6659 118.8992 119.4349 119.3531 120.1717 120.4751 120.4464 120.3501 119.2034 119.8619 121.0706 119.0675 106.1016 109.4171 111.6252 106.3759 114.0699 109.041 106.0336 111.5344 109.5647 114.198 106.2799 109.0253 114.0506 107.1156 108.9431 111.1435 108.9564 106.3283 113.9968 107.1458 108.8918 111.1154 109.0088 106.385 109.5066 109.3488 111.0842 109.3592 111.1098 106.364 114.3037 114.2674 104.6008 119.5674 100.2639 100.1252 111.9805 112.3253 107.9557 109.2007 107.2615 107.9012 112.2591 114.053 106.6813 109.4056 106.8729 107.155 112.3101 106.6575 114.0984 106.8691 109.3855 107.0976 112.0535 108.0141 112.2774 107.2771 109.1706 107.8307 122.4049 121.7298 115.8653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D119 D120 D121 D122 D123 D124 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 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 13 23 23 23 27 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 14 31 31 31 35 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 1 1 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 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 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 22 22 3 3 3 3 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 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 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 40 11 12 40 4 7 4 7 41 42 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 40 1 12 40 1 12 40 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 40 1 11 40 1 11 40 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 -0.1843 179.8115 179.7107 -0.2935 0.1567 -179.8997 -179.738 0.2056 108.5822 -108.5253 -0.0609 -71.5213 71.3711 179.8355 0.0495 -179.9348 -179.9467 0.0689 0.0951 -179.9154 -179.9091 0.0805 0.1119 -179.9821 -179.9038 0.0022 -0.1429 179.9741 179.9514 0.0684 0.0105 -179.9342 179.8948 -0.0499 -52.7814 -176.1984 69.175 -167.1685 69.4145 -45.2121 72.0443 -51.3727 -165.9993 -169.9038 49.3199 -58.6273 -53.4501 165.7736 57.8265 66.7941 -73.9822 178.0706 57.8566 -178.8351 -59.9947 -56.3536 66.9547 -174.2048 -179.7974 -56.4891 62.3513 173.1242 -61.7181 56.3775 -66.6216 58.5361 176.6317 52.1178 177.2755 -64.6289 52.9884 176.3561 -68.9609 -71.8934 51.4743 166.1573 167.2988 -69.3335 45.3495 169.7877 -49.4226 58.6014 -66.9929 73.7968 -178.1792 53.2424 -165.9679 -57.9439 -174.5636 -57.8083 60.2266 65.2474 -177.9973 -59.9624 -53.441 63.3143 -178.6509 -58.7314 59.2183 177.9808 55.4205 173.3701 -67.8673 178.9515 -63.0989 55.6637 60.7876 -179.4027 -62.311 -178.005 -58.1953 58.8964 -61.1614 58.6483 175.74 -60.9141 179.2826 62.1694 177.8988 58.0955 -59.0177 60.9707 -58.8326 -175.9458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00238 0.00434 0.00478 0.00664 0.00714 0.00762 0.01189 0.01389 0.01778 0.01842 0.02004 0.02170 0.02246 0.02482 0.02601 0.02742 0.02884 0.02934 0.03589 0.03737 0.03776 0.03892 0.04015 0.04200 0.04274 0.04295 0.04484 0.04625 0.04654 0.04702 0.04806 0.04869 0.05068 0.05233 0.05352 0.05388 0.06034 0.06430 0.06559 0.06787 0.07132 0.07582 0.07632 0.08176 0.08476 0.08870 0.10510 0.11050 0.11833 0.11893 0.12126 0.12246 0.12295 0.12752 0.12768 0.12807 0.14121 0.14436 0.14885 0.15044 0.15370 0.15645 0.15736 0.15861 0.16119 0.16846 0.17761 0.17978 0.18337 0.19240 0.19394 0.19785 0.21102 0.21492 0.23056 0.25149 0.25568 0.26859 0.27864 0.28098 0.28595 0.28846 0.29393 0.29902 0.31489 0.32551 0.33233 0.33358 0.33797 0.34155 0.34202 0.34276 0.34311 0.34338 0.34389 0.34447 0.34541 0.34578 0.34651 0.34754 0.34930 0.34972 0.35299 0.35600 0.36353 0.36512 0.36605 0.36717 0.37480 0.37842 0.38879 0.40692 0.42735 0.44119 0.47491 0.47919 0.48757 0.51936 0.76979 Angle between quadratic step and forces= 62.47 degrees. 1 2 0.00007427 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D119 D120 D121 D122 D123 D124 2.65783 2.61522 2.79115 2.64729 2.93088 2.62102 2.04720 2.61802 2.04611 2.62929 2.04694 2.03827 2.89934 2.97156 2.88928 2.88173 2.89936 2.97288 2.88126 2.89000 2.87582 2.06362 2.07273 2.87631 2.06384 2.07266 2.06248 2.06674 1.93184 2.06511 2.06188 2.06228 2.05808 2.05404 2.06290 2.05723 2.06326 2.05407 2.06517 2.06196 2.06182 2.53959 2.48807 2.11225 2.08286 2.08808 2.05337 2.20385 2.02596 2.12347 2.07518 2.08453 2.08310 2.09739 2.10269 2.10219 2.10051 2.08049 2.09199 2.11308 2.07812 1.85182 1.90969 1.94823 1.85661 1.99089 1.90312 1.85064 1.94664 1.91226 1.99313 1.85493 1.90285 1.99056 1.86952 1.90142 1.93982 1.90165 1.85578 1.98962 1.87005 1.90052 1.93933 1.90256 1.85677 1.91125 1.90850 1.93878 1.90868 1.93923 1.85640 1.99498 1.99434 1.82563 2.08684 1.74994 1.74751 1.95443 1.96045 1.88418 1.90591 1.87207 1.88323 1.95929 1.99060 1.86194 1.90949 1.86528 1.87021 1.96018 1.86152 1.99139 1.86522 1.90914 1.86921 1.95570 1.88520 1.95961 1.87234 1.90539 1.88200 2.13637 2.12459 2.02223 -0.00322 3.13830 3.13654 -0.00512 0.00273 -3.13984 -3.13702 0.00359 1.89512 -1.89412 -0.00106 -1.24828 1.24566 3.13872 0.00086 -3.14046 -3.14066 0.00120 0.00166 -3.14012 -3.14001 0.00140 0.00195 -3.14128 -3.13991 0.00004 -0.00249 3.14114 3.14075 0.00119 0.00018 -3.14044 3.13976 -0.00087 -0.92121 -3.07524 1.20733 -2.91764 1.21151 -0.78910 1.25741 -0.89662 -2.89723 -2.96538 0.86079 -1.02324 -0.93288 2.89330 1.00926 1.16578 -1.29123 3.10792 1.00979 -3.12126 -1.04710 -0.98356 1.16858 -3.04045 -3.13806 -0.98592 1.08824 3.02159 -1.07718 0.98397 -1.16277 1.02165 3.08281 0.90963 3.09404 -1.12799 0.92482 3.07799 -1.20360 -1.25478 0.89840 2.89999 2.91992 -1.21010 0.79150 2.96335 -0.86259 1.02279 -1.16925 1.28800 -3.10981 0.92926 -2.89669 -1.01131 -3.04671 -1.00894 1.05115 1.13878 -3.10664 -1.04654 -0.93272 1.10504 -3.11805 -1.02506 1.03355 3.10635 0.96727 3.02588 -1.18451 3.12329 -1.10128 0.97151 1.06094 -3.13117 -1.08753 -3.10677 -1.01570 1.02794 -1.06747 1.02361 3.06724 -1.06315 3.12907 1.08506 3.10492 1.01396 -1.03005 1.06414 -1.02682 -3.07083 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00002 -0.00001 -0.00007 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00005 -0.00005 -0.00006 0.00001 0.00005 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00003 -0.00003 -0.00000 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00011 -0.00006 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00008 0.00003 -0.00000 0.00004 0.00005 0.00002 0.00006 0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00004 0.00004 0.00006 0.00006 0.00005 0.00007 0.00007 0.00004 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00002 2.65782 2.61522 2.79115 2.64729 2.93087 2.62102 2.04720 2.61803 2.04611 2.62929 2.04693 2.03827 2.89935 2.97147 2.88930 2.88175 2.89936 2.97290 2.88127 2.89001 2.87581 2.06361 2.07274 2.87630 2.06384 2.07265 2.06248 2.06674 1.93184 2.06512 2.06188 2.06228 2.05808 2.05404 2.06289 2.05722 2.06326 2.05407 2.06517 2.06196 2.06182 2.53961 2.48806 2.11225 2.08284 2.08809 2.05337 2.20387 2.02594 2.12347 2.07519 2.08453 2.08311 2.09739 2.10269 2.10219 2.10050 2.08050 2.09198 2.11307 2.07813 1.85182 1.90966 1.94823 1.85664 1.99091 1.90311 1.85064 1.94665 1.91226 1.99314 1.85493 1.90284 1.99054 1.86954 1.90139 1.93982 1.90166 1.85578 1.98962 1.87006 1.90052 1.93931 1.90258 1.85676 1.91125 1.90851 1.93878 1.90869 1.93922 1.85640 1.99498 1.99432 1.82563 2.08684 1.74997 1.74750 1.95442 1.96047 1.88417 1.90590 1.87205 1.88325 1.95928 1.99060 1.86194 1.90947 1.86530 1.87022 1.96018 1.86151 1.99140 1.86523 1.90915 1.86918 1.95571 1.88519 1.95962 1.87235 1.90537 1.88199 2.13636 2.12459 2.02224 -0.00327 3.13828 3.13644 -0.00520 0.00276 -3.13982 -3.13694 0.00366 1.89515 -1.89412 -0.00109 -1.24831 1.24561 3.13865 0.00092 -3.14042 -3.14064 0.00121 0.00160 -3.14015 -3.14003 0.00140 0.00192 -3.14131 -3.13992 0.00003 -0.00249 3.14116 3.14075 0.00122 0.00018 -3.14044 3.13974 -0.00088 -0.92127 -3.07531 1.20726 -2.91773 1.21142 -0.78920 1.25736 -0.89667 -2.89729 -2.96537 0.86085 -1.02320 -0.93289 2.89333 1.00928 1.16578 -1.29119 3.10795 1.00978 -3.12127 -1.04708 -0.98356 1.16857 -3.04042 -3.13808 -0.98595 1.08823 3.02149 -1.07731 0.98386 -1.16286 1.02152 3.08269 0.90957 3.09396 -1.12806 0.92477 3.07793 -1.20367 -1.25485 0.89831 2.89990 2.91985 -1.21017 0.79142 2.96338 -0.86259 1.02283 -1.16920 1.28802 -3.10975 0.92929 -2.89668 -1.01126 -3.04672 -1.00895 1.05111 1.13875 -3.10667 -1.04660 -0.93274 1.10503 -3.11810 -1.02508 1.03355 3.10633 0.96724 3.02587 -1.18453 3.12326 -1.10129 0.97149 1.06097 -3.13112 -1.08749 -3.10674 -1.01564 1.02799 -1.06742 1.02368 3.06731 -1.06312 3.12909 1.08508 3.10495 1.01397 -1.03004 1.06418 -1.02680 -3.07081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000451 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.706802e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 22 23 23 23 27 27 27 31 31 31 35 35 35 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 40 24 25 26 28 29 30 32 33 34 36 37 38 41 42 1.4065 1.3839 1.477 1.4009 1.551 1.387 1.0833 1.3854 1.0828 1.3914 1.0832 1.0786 1.5343 1.5725 1.5289 1.5249 1.5343 1.5732 1.5247 1.5293 1.5218 1.092 1.0968 1.5221 1.0921 1.0968 1.0914 1.0937 1.0223 1.0928 1.0911 1.0913 1.0891 1.087 1.0916 1.0886 1.0918 1.087 1.0928 1.0911 1.0911 1.3439 1.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 11 11 12 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 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 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 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 40 12 40 40 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 41 42 42 121.0227 119.3389 119.6383 117.6496 126.2716 116.0788 121.6659 118.8992 119.4349 119.3531 120.1717 120.4751 120.4464 120.3501 119.2034 119.8619 121.0706 119.0675 106.1016 109.4171 111.6252 106.3759 114.0699 109.041 106.0336 111.5344 109.5647 114.198 106.2799 109.0253 114.0506 107.1156 108.9431 111.1435 108.9564 106.3283 113.9968 107.1458 108.8918 111.1154 109.0088 106.385 109.5066 109.3488 111.0842 109.3592 111.1098 106.364 114.3037 114.2674 104.6008 119.5674 100.2639 100.1252 111.9805 112.3253 107.9557 109.2007 107.2615 107.9012 112.2591 114.053 106.6813 109.4056 106.8729 107.155 112.3101 106.6575 114.0984 106.8691 109.3855 107.0976 112.0535 108.0141 112.2774 107.2771 109.1706 107.8307 122.4049 121.7298 115.8653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 6 6 22 22 2 2 22 22 2 2 2 6 6 6 1 1 39 39 1 1 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 13 23 23 23 27 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 14 31 31 31 35 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 1 1 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 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 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 22 22 3 3 3 3 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 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 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 40 11 12 40 4 7 4 7 41 42 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 40 1 12 40 1 12 40 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 40 1 11 40 1 11 40 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 -0.1843 179.8115 179.7107 -0.2935 0.1567 -179.8997 -179.738 0.2056 108.5822 -108.5253 -0.0609 -71.5213 71.3711 179.8355 0.0495 -179.9348 -179.9467 0.0689 0.0951 -179.9154 -179.9091 0.0805 0.1119 -179.9821 -179.9038 0.0022 -0.1429 179.9741 179.9514 0.0684 0.0105 -179.9342 179.8948 -0.0499 -52.7814 -176.1984 69.175 -167.1685 69.4145 -45.2121 72.0443 -51.3727 -165.9993 -169.9038 49.3199 -58.6273 -53.4501 165.7736 57.8265 66.7941 -73.9822 178.0706 57.8566 -178.8351 -59.9947 -56.3536 66.9547 -174.2048 -179.7974 -56.4891 62.3513 173.1242 -61.7181 56.3775 -66.6216 58.5361 176.6317 52.1178 177.2755 -64.6289 52.9884 176.3561 -68.9609 -71.8934 51.4743 166.1573 167.2988 -69.3335 45.3495 169.7877 -49.4226 58.6014 -66.9929 73.7968 -178.1792 53.2424 -165.9679 -57.9439 -174.5636 -57.8083 60.2266 65.2474 -177.9973 -59.9624 -53.441 63.3143 -178.6509 -58.7314 59.2183 177.9808 55.4205 173.3701 -67.8673 178.9515 -63.0989 55.6637 60.7876 -179.4027 -62.311 -178.005 -58.1953 58.8964 -61.1614 58.6483 175.74 -60.9141 179.2826 62.1694 177.8988 58.0955 -59.0177 60.9707 -58.8326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.406463 0.000000 2.401936 1.400885 0.000000 2.782459 2.434384 1.386985 0.000000 2.401788 2.801552 2.393091 1.385398 0.000000 1.383915 2.428920 2.770349 2.410135 1.391360 0.000000 3.384726 2.145446 1.083334 2.138730 3.373280 3.853682 0.000000 3.865208 3.411850 2.146073 1.082752 2.147840 3.393469 2.463567 0.000000 3.377935 3.884687 3.379494 2.146890 1.083191 2.140060 4.273389 2.481850 0.000000 2.149268 3.411425 3.848789 3.379067 2.134829 1.078606 4.932097 4.273264 2.443892 0.000000 2.562438 3.548492 4.723468 5.113147 4.480009 3.208751 5.585275 6.160552 5.204387 3.145589 0.000000 2.562505 3.548068 4.719365 5.106850 4.475358 3.207211 5.580991 6.152968 5.198733 3.145823 2.718267 0.000000 3.831805 4.691315 5.995549 6.527130 5.929286 4.605664 6.774988 7.593157 6.658346 4.451611 1.534265 3.018662 0.000000 3.830978 4.689419 5.991206 6.521836 5.925902 4.604658 6.770057 7.586764 6.654534 4.452459 3.018304 1.534273 2.485873 0.000000 4.341628 5.338622 6.649920 7.098633 6.375245 4.988542 7.481766 8.176395 7.029152 4.659554 2.563793 2.563232 1.521821 1.522075 0.000000 4.658182 5.531580 6.771570 7.230780 6.577666 5.290261 7.552040 8.269048 7.227875 5.038051 2.129002 4.028700 1.092021 3.448493 2.169639 0.000000 4.072346 4.629550 5.987403 6.731449 6.345276 5.091233 6.627693 7.789302 7.186596 5.140632 2.156302 3.380378 1.096844 2.719105 2.145572 1.751875 0.000000 4.658217 5.529793 6.766079 7.223934 6.573965 5.290270 7.545419 8.260353 7.223495 5.040969 4.029261 2.129489 3.448304 1.092136 2.169599 4.303849 3.712611 0.000000 4.068216 4.624056 5.979480 6.722849 6.338900 5.087270 6.619077 7.779590 7.180026 5.138774 3.376884 2.155619 2.718352 1.096805 2.146438 3.712894 2.489455 1.752583 0.000000 5.361937 6.263585 7.612142 8.136469 7.454486 6.070989 8.389854 9.217575 8.120064 5.748688 3.493199 3.492931 2.146562 2.146918 1.091417 2.485654 2.457919 2.485058 2.460279 0.000000 4.602104 5.782517 6.994424 7.238367 6.333817 4.951347 7.915649 8.290715 6.837946 4.397886 2.851304 2.849840 2.170145 2.170689 1.093669 2.517352 3.064104 2.518354 3.065052 1.749256 0.000000 1.477011 2.489058 3.758054 4.259444 3.752580 2.473550 4.630174 5.342195 4.612373 2.695133 1.572484 1.573178 2.482924 2.482379 2.895698 3.430815 2.767076 3.431058 2.763504 3.892620 3.296746 0.000000 2.903732 3.384300 4.418836 4.961899 4.637241 3.664672 5.108277 5.925052 5.435032 3.915150 1.528943 3.955109 2.500265 4.290897 3.874100 2.774604 2.607909 5.362602 4.354534 4.636718 4.291943 2.483157 0.000000 3.157837 3.253134 4.375557 5.195734 5.119875 4.210412 4.887478 6.148179 6.034577 4.634313 2.186929 4.122212 2.748318 4.325022 4.104878 3.165897 2.397586 5.416109 4.110961 4.741979 4.754173 2.698064 1.092808 0.000000 2.630821 2.993674 3.746965 4.145413 3.885740 3.160183 4.450240 5.036436 4.652210 3.554621 2.189880 4.340967 3.471656 4.989221 4.724830 3.757527 3.650661 6.029795 5.114815 5.583364 5.019248 2.792722 1.091101 1.780174 0.000000 3.944921 4.453142 5.414322 5.880770 5.496517 4.551937 6.071317 6.795144 6.193675 4.654089 2.134805 4.793380 2.704033 4.914363 4.181272 2.529783 2.863638 5.963052 5.005030 4.797296 4.523509 3.435202 1.091310 1.758678 1.764501 0.000000 3.182244 4.405657 5.322501 5.320314 4.368252 3.162027 6.299085 6.291115 4.802658 2.663864 1.524947 3.403624 2.530598 3.857337 3.178903 2.663957 3.457428 4.666786 4.519778 4.123906 2.904446 2.598881 2.486855 3.458032 2.729144 2.711091 0.000000 2.974959 4.146560 4.812322 4.602701 3.598601 2.605410 5.808341 5.494027 3.929517 2.145686 2.183985 3.889721 3.488448 4.653073 4.185653 3.652632 4.296388 5.456263 5.285317 5.172468 3.910135 2.929029 2.692829 3.721594 2.478528 3.001112 1.089089 0.000000 3.581354 4.932191 5.848804 5.745542 4.648695 3.394081 6.874782 6.713207 4.965198 2.630497 2.204109 3.170489 2.845351 3.585827 2.940281 3.045582 3.881710 4.186842 4.452755 3.889138 2.342603 2.892644 3.467694 4.344677 3.741620 3.730046 1.086951 1.776010 0.000000 4.157869 5.274098 6.185531 6.206624 5.295378 4.174814 7.112603 7.140442 5.676675 3.683705 2.114907 4.330537 2.693317 4.508130 3.507266 2.365888 3.616864 5.313399 5.114783 4.259806 3.201958 3.507282 2.710953 3.709894 3.073098 2.476815 1.091639 1.751554 1.753028 0.000000 3.186289 4.409093 5.322588 5.317998 4.367671 3.165092 6.298804 6.287214 4.800402 2.668915 3.404165 1.524699 3.854883 2.529037 3.174779 4.662443 4.520315 2.663330 3.456049 4.119489 2.898676 2.601143 4.782305 5.222123 5.007726 5.517245 3.407106 3.766407 2.773024 4.368966 0.000000 2.968737 4.145161 4.806910 4.591034 3.583970 2.591784 5.804752 5.481278 3.911080 2.127420 3.873656 2.184046 4.639106 3.488362 4.175203 5.437507 5.278128 3.658834 4.297991 5.163914 3.895155 2.921310 5.074875 5.554061 5.068095 5.884592 3.741632 3.788329 3.207085 4.782450 1.088637 0.000000 4.154179 5.266595 6.170346 6.187637 5.281241 4.169030 7.095858 7.117825 5.660743 3.684502 4.339416 2.114517 4.519588 2.702661 3.521295 5.325720 5.125958 2.377397 3.622892 4.274597 3.218516 3.509439 5.756667 6.116820 6.053707 6.469460 4.381036 4.814263 3.635854 5.268102 1.091830 1.751302 0.000000 3.604708 4.953353 5.871667 5.770653 4.676633 3.423333 6.896307 6.738014 4.993126 2.663358 3.182560 2.204444 3.581998 2.832737 2.924408 4.180677 4.450790 3.027535 3.871289 3.869078 2.322042 2.906503 4.639306 5.252843 4.907927 5.196283 2.790713 3.256227 1.924811 3.633433 1.086967 1.775433 1.752547 0.000000 2.899804 3.379567 4.406181 4.944785 4.623725 3.657455 5.095461 5.905309 5.419824 3.911320 3.954465 1.529325 4.293427 2.502861 3.876078 5.364395 4.361518 2.777285 2.611301 4.639904 4.292071 2.482461 4.893595 4.814050 5.144267 5.860824 4.779505 5.087280 4.622454 5.749241 2.486722 2.703059 2.698884 3.468355 0.000000 3.139822 3.230134 4.344235 5.162002 5.092364 4.190899 4.855423 6.111673 6.006750 4.621116 4.117629 2.188195 4.330734 2.759567 4.114476 5.421643 4.121869 3.179610 2.411748 4.755687 4.761087 2.690298 4.806044 4.483918 5.123383 5.784067 5.215516 5.555255 5.237370 6.108612 3.458398 3.726368 3.704600 4.346094 1.092842 0.000000 3.944657 4.449192 5.403561 5.868060 5.490247 4.552306 6.058312 6.779212 6.186618 4.659524 4.792348 2.135771 4.912751 2.701537 4.179538 5.961339 5.004539 2.528181 2.858470 4.794891 4.523197 3.434514 5.858787 5.785594 6.173294 6.773477 5.518539 5.904589 5.186683 6.461701 2.718171 3.027558 2.471130 3.730626 1.091140 1.758746 0.000000 2.635971 3.003689 3.745186 4.132784 3.872925 3.154673 4.450149 5.020227 4.634387 3.548517 4.345055 2.189602 4.995051 3.473076 4.725765 6.034019 5.128218 3.755663 3.656144 5.585372 5.015409 2.798951 5.154154 5.147329 5.174936 6.182050 5.004252 5.081672 4.881832 6.049198 2.721903 2.481367 3.045141 3.741839 1.091067 1.779840 1.763545 0.000000 2.639062 1.550956 2.505638 3.811015 4.348275 3.893704 2.643895 4.651412 5.431278 4.783379 4.016249 4.019949 4.769631 4.770092 5.481443 5.636617 4.349973 5.637817 4.347064 6.220325 6.175416 3.047960 3.645859 3.038458 3.566777 4.651882 5.234196 5.206506 5.815732 5.971430 5.240455 5.212095 5.969513 5.832609 3.651182 3.028039 4.653057 3.590781 0.000000 1.996967 2.435382 3.829103 4.627762 4.398704 3.264563 4.518466 5.690138 5.355931 3.659495 2.022532 2.021240 2.528625 2.525624 3.068421 3.534747 2.379407 3.531513 2.372833 3.889336 3.753256 1.022284 2.523798 2.302656 2.990573 3.491035 3.376138 3.764876 3.768361 4.130655 3.376217 3.759939 4.129471 3.776515 2.521712 2.293825 3.484280 2.999717 2.429179 0.000000 3.103230 2.538796 3.749746 4.959934 5.248842 4.483148 3.986261 5.881826 6.316134 5.173631 3.647037 3.654658 3.977174 3.980782 4.646347 4.868372 3.348741 4.873583 3.349952 5.226412 5.497829 2.832730 3.430902 2.632377 3.755808 4.341201 5.075736 5.323903 5.610576 5.712843 5.083957 5.332207 5.718264 5.622623 3.445530 2.640269 4.348645 3.786467 1.343894 1.891716 0.000000 3.812872 2.507360 2.862580 4.248436 5.106391 4.935505 2.461369 4.855889 6.161789 5.908480 5.274198 5.277296 5.996150 5.996106 6.744203 6.818454 5.472803 6.818832 5.469496 7.424625 7.475664 4.362521 4.706457 3.997040 4.522270 5.632811 6.475234 6.367914 7.100772 7.171367 6.481282 6.374977 7.167324 7.117993 4.710706 3.985672 5.632529 4.545665 1.316630 3.722643 2.254640 0.000000 0.5270319 0.3313349 0.2921014 1 -864.681349674 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= 3.59D-14 1.00D-09 XBig12= 9.01D+01 4.75D+00. AX will form 62 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 8.09D+00 3.07D-01. 126 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 1.86D-01 9.46D-02. 126 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.57D-03 4.41D-03. 126 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 1.12D-05 3.79D-04. 126 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 6.73D-08 2.43D-05. 123 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 3.85D-10 1.35D-06. 38 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.87D-12 8.84D-08. 3 vectors produced by pass 8 Test12= 3.59D-14 1.00D-09 XBig12= 1.01D-14 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 920 with 129 vectors. Isotropic polarizability for W= 0.000000 204.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.474928 -0.474797 -0.461099 -0.418190 -0.411691 -0.062817 -0.026546 -0.001429 0.008042 0.012025 1.226540 1.418100 1.455566 1.175850 1.220045 1.381837 1.308623 0.223139 0.210837 0.201309 8.610342295815D+02 PT100345.900S 2024-02-10T21:28:07.000 -10.42613 -10.37194 -10.37093 -10.37025 -10.36822 -10.36114 -10.35070 -10.35056 -10.34398 -10.34374 -10.34351 -10.34347 -10.34288 -7.03316 -1.41728 -1.38558 -1.18277 -1.04519 -1.00302 -0.99465 -0.93856 -0.92614 -0.92172 -0.87085 -0.86060 -0.85173 -0.80651 -0.79809 -0.76707 -0.76234 -0.75199 -0.72777 -0.71122 -0.69474 -0.67396 -0.66025 -0.65899 -0.64551 -0.63986 -0.63039 -0.61227 -0.61019 -0.60591 -0.59776 -0.58727 -0.58627 -0.57943 -0.57528 -0.56078 -0.56017 -0.54701 -0.54300 -0.53742 -0.53682 -0.52451 -0.52080 -0.51757 -0.51012 -0.50367 -0.49671 -0.49242 -0.47493 -0.47480 -0.46110 -0.41819 -0.41169 -0.06282 -0.02655 -0.00143 0.00804 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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 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 1.10452 0.88445 0.19928 0.23743 0.18844 0.75148 0.47653 0.52918 0.46690 0.46261 0.09086 0.17647 0.36865 -0.02224 0.12783 -0.18020 -0.04088 0.00641 0.01007 0.01226 0.02733 0.03075 1.10433 0.88474 0.23017 0.23636 0.17560 0.74285 0.52097 0.54729 0.45355 0.47358 0.16256 0.20768 0.39871 -0.08884 -0.05416 0.36263 -0.02054 0.00392 0.01143 0.00326 0.01846 0.01672 1.10448 0.88462 0.23531 0.24015 0.15800 0.76211 0.53199 0.53534 0.40924 0.46635 0.23493 0.20133 0.33214 -0.21840 0.06363 0.04293 0.02060 0.00397 0.00579 0.00939 0.01814 0.02241 1.10441 0.88464 0.23784 0.23774 0.16400 0.75783 0.53316 0.53298 0.42516 0.45536 0.21256 0.16752 0.34593 0.32676 0.06428 -0.04680 0.00164 0.00386 0.00576 0.00794 0.01906 0.02127 1.10446 0.88462 0.23978 0.23691 0.15886 0.76129 0.53540 0.53361 0.41250 0.47160 0.14700 0.27995 0.33314 0.06951 -0.01407 0.15880 0.02227 0.00375 0.01083 0.00433 0.02293 0.01728 1.10437 0.88453 0.23968 0.23355 0.17156 0.75236 0.53369 0.52042 0.43675 0.46507 0.25153 0.16562 0.36783 -0.16055 -0.01714 0.06943 0.00166 0.00413 0.00589 0.00926 0.01923 0.01803 0.27107 0.48028 -0.00178 -0.05795 0.01245 0.00727 0.00515 0.27057 0.48694 -0.00024 -0.04069 0.01261 0.00668 0.00526 0.27085 0.48494 -0.00580 -0.07237 0.00410 0.01507 0.00523 0.27332 0.46921 0.01403 -0.01770 0.01280 0.00737 0.00610 1.10473 0.88478 0.20604 0.22496 0.16686 0.74329 0.49974 0.53628 0.42849 0.52084 0.26128 0.31227 0.22504 -0.26661 -0.00281 -0.02069 0.19102 0.01968 0.02463 0.01290 0.01691 0.01922 1.10473 0.88478 0.20902 0.22448 0.16422 0.74331 0.50528 0.53483 0.42412 0.52116 0.26637 0.31789 0.21511 -0.27046 -0.01436 -0.00175 0.17218 0.01993 0.02375 0.01452 0.01597 0.01914 1.10431 0.88487 0.20990 0.21218 0.21894 0.73288 0.50449 0.50726 0.52115 0.48769 0.24810 0.29040 0.31031 -0.06388 0.02148 0.00557 -0.08075 0.01414 0.01405 0.00525 0.00962 0.01418 1.10431 0.88487 0.20958 0.21112 0.22027 0.73289 0.50435 0.50531 0.52318 0.48785 0.24090 0.28394 0.32411 -0.06653 0.01568 -0.00628 -0.06037 0.01442 0.01375 0.00469 0.01011 0.01425 1.10428 0.88497 0.21444 0.22203 0.20525 0.72970 0.51142 0.52338 0.50440 0.47637 0.29346 0.37280 0.18569 0.35794 -0.00141 0.03531 -0.05029 0.01599 0.01433 0.00640 0.00610 0.01524 0.27192 0.46631 0.01250 -0.01310 0.00724 0.00475 0.00989 0.27250 0.46999 0.01256 0.00044 0.00526 0.01166 0.00428 0.27187 0.46635 0.01263 -0.01321 0.00687 0.00449 0.01051 0.27250 0.46994 0.01210 -0.00083 0.00526 0.01164 0.00430 0.27185 0.47541 -0.00391 -0.06146 0.00936 0.00848 0.00443 0.27318 0.47622 0.03307 0.02556 0.00604 0.01158 0.00456 1.09551 0.89576 0.25336 0.26864 0.25363 0.86100 0.59101 0.61043 0.59696 0.74636 0.41795 0.42137 0.42204 -0.61163 -0.08510 0.14670 0.00165 0.00894 0.00783 0.00354 0.00775 0.00576 1.10425 0.88483 0.21687 0.22046 0.21161 0.73270 0.51473 0.51800 0.50226 0.49975 0.29575 0.33434 0.29115 0.29417 -0.01907 -0.00164 -0.01149 0.00983 0.01173 0.00280 0.00659 0.01183 0.27102 0.48001 0.02178 -0.00427 0.00581 0.01230 0.00463 0.27074 0.46674 0.01337 0.02604 0.00990 0.00807 0.00461 0.26888 0.47052 0.00550 -0.00994 0.00670 0.00491 0.01098 1.10423 0.88481 0.22108 0.20715 0.22247 0.73292 0.51924 0.49600 0.52321 0.48230 0.33954 0.22313 0.35803 0.21160 -0.03084 0.01649 -0.02736 0.00788 0.01117 0.00452 0.00659 0.01272 0.27179 0.46973 0.02423 0.00756 0.00979 0.00814 0.00533 0.27284 0.47786 0.03196 0.02301 0.00803 0.00558 0.01006 0.26927 0.46966 0.01107 -0.01187 0.00749 0.00444 0.01072 1.10423 0.88481 0.22128 0.21004 0.21946 0.73300 0.51930 0.50069 0.51823 0.48116 0.33678 0.23675 0.34632 0.21938 -0.03111 0.01422 -0.02500 0.00646 0.00998 0.00768 0.00525 0.01354 0.27190 0.47011 0.02451 0.00804 0.00989 0.00789 0.00559 0.26919 0.46985 0.01091 -0.01148 0.00699 0.00461 0.01105 0.27282 0.47836 0.03184 0.02205 0.00860 0.00661 0.00849 1.10425 0.88482 0.21605 0.21857 0.21427 0.73274 0.51317 0.51450 0.50727 0.49929 0.28757 0.32669 0.30646 0.29096 -0.02213 -0.00456 -0.00370 0.00787 0.01128 0.00544 0.00592 0.01225 0.27101 0.48034 0.02212 -0.00486 0.00583 0.01163 0.00528 0.26897 0.47053 0.00600 -0.00971 0.00637 0.00508 0.01114 0.27075 0.46675 0.01344 0.02527 0.00981 0.00785 0.00489 1.13268 0.85398 0.18033 0.21358 0.07074 0.64816 0.30590 0.39214 0.19235 0.25728 0.02161 0.07496 0.08583 -0.09589 -0.01306 0.00933 0.01463 0.01421 0.05249 0.03133 0.10813 0.10205 0.26574 0.36981 -0.05577 0.07725 0.00879 0.02419 0.00756 1.07783 0.91679 0.38167 0.39948 0.39972 1.07435 0.77473 0.79914 0.79539 0.89766 0.50599 0.56842 0.62678 -0.22203 -0.02372 -0.00489 0.00582 0.00057 0.00053 0.00042 0.00093 0.00170 1.07784 0.91682 0.37547 0.40829 0.39641 1.07766 0.77006 0.81448 0.79209 0.87817 0.45571 0.57211 0.61022 -0.23677 0.01200 0.01855 0.01446 0.00062 0.00088 0.00025 0.00136 0.00163 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 0.091885 -0.391276 -0.064477 -0.462881 -0.394753 -0.076892 0.283509 0.258876 0.297985 0.234870 -0.108835 -0.094228 -0.172146 -0.172388 -0.627805 0.240508 0.223306 0.240495 0.225092 0.295831 0.169798 0.080525 -0.631437 0.208727 0.200529 0.242445 -0.526874 0.203431 0.170643 0.239214 -0.532449 0.202073 0.238878 0.171233 -0.628992 0.208658 0.241615 0.201247 0.347246 0.302431 0.022714 0.041670 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 0.091885 -0.391276 0.219033 -0.204006 -0.096768 0.157978 -0.108835 -0.094228 0.291669 0.293199 -0.162176 0.382956 0.020264 0.086413 0.079734 0.022528 0.347246 0.022714 0.041670 1.00000 232.464 11.058 208.935 -0.064 -3.964 173.154 216.856 1.500 217.340 0.750 -5.377 170.573 -11.6756 0.0005 0.0007 0.0007 14.3606 15.2935 57.7113 75.4548 85.4568 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 55.7274 74.7859 85.4203 113.1857 142.4523 145.5807 160.4318 193.1165 208.7880 232.2993 271.1329 291.6183 303.2623 315.5360 317.9061 323.4072 331.2205 346.8541 351.0622 357.3094 413.7343 423.5352 451.9017 455.8310 471.9204 487.8487 495.4735 528.3452 557.4816 569.6958 584.9045 652.5486 667.5777 731.9985 750.9298 756.6833 797.2644 805.7399 811.7070 865.9514 878.0131 895.8366 915.5276 938.5471 950.0623 960.0167 983.3229 989.1735 1001.7213 1021.2208 1025.6848 1034.6864 1047.5791 1059.9025 1080.7757 1092.8690 1094.8415 1120.6008 1144.2900 1147.4416 1188.9867 1198.1502 1226.3200 1236.5477 1253.3528 1260.5816 1267.2711 1270.1249 1295.1244 1311.1977 1325.8420 1354.1685 1368.9306 1379.1397 1401.3184 1406.8344 1419.0860 1430.1104 1439.4156 1453.0217 1456.1748 1462.2436 1482.7869 1489.4521 1491.4810 1496.6276 1505.0420 1509.8320 1511.1791 1520.3259 1526.1514 1528.8884 1530.4152 1537.0764 1550.0457 1646.4049 1688.9442 3048.8868 3051.1252 3061.9194 3063.0044 3074.7460 3085.6051 3091.4679 3117.9949 3118.7384 3123.5606 3142.6581 3143.3984 3150.4720 3153.0130 3156.5600 3158.9434 3187.4062 3207.3887 3210.2784 3215.5728 3228.3620 3266.6712 3464.4013 7.3511 3.8024 3.6523 5.4905 3.8419 4.0382 1.9991 1.6692 4.1842 6.3195 1.1859 2.0703 1.8093 1.7539 2.1191 1.9106 2.2661 4.2577 2.4907 1.7545 2.8076 2.5562 3.3827 3.8134 2.5259 2.8962 2.6764 2.7886 2.9803 10.4899 2.0977 4.7275 6.1765 5.6251 3.0833 3.9153 2.6069 1.6929 2.4868 2.0404 3.0858 1.8186 2.9208 1.4500 1.5232 1.5017 1.7787 1.6290 1.7125 1.3823 1.2872 1.4746 1.3306 7.3275 2.0649 1.6244 1.8143 1.4462 1.8641 1.9070 2.0142 1.1784 2.4688 1.5110 2.2399 1.5501 2.2313 1.7433 4.2256 1.6302 3.4886 1.8371 5.7398 1.4425 1.5115 1.5842 1.2112 1.2653 1.2700 1.2391 1.2118 1.5458 1.0546 1.0588 1.0669 1.0839 1.4066 1.1839 1.1477 1.0597 1.1994 1.1026 1.1620 1.0861 1.8543 5.6493 5.3738 1.0683 1.0650 1.0391 1.0366 1.0624 1.0403 1.0431 1.0973 1.0952 1.1038 1.1019 1.1018 1.1028 1.1032 1.0991 1.0987 1.1039 1.0887 1.0965 1.0927 1.0985 1.0935 1.0753 0.0135 0.0125 0.0157 0.0414 0.0459 0.0504 0.0303 0.0367 0.1075 0.2009 0.0514 0.1037 0.0980 0.1029 0.1262 0.1177 0.1465 0.3018 0.1809 0.1320 0.2832 0.2702 0.4070 0.4668 0.3314 0.4061 0.3871 0.4586 0.5457 2.0059 0.4228 1.1861 1.6218 1.7758 1.0244 1.3208 0.9763 0.6475 0.9653 0.9015 1.4016 0.8599 1.4424 0.7525 0.8100 0.8155 1.0133 0.9391 1.0124 0.8493 0.7979 0.9301 0.8604 4.8499 1.4211 1.1431 1.2813 1.0700 1.4381 1.4793 1.6776 0.9967 2.1875 1.3612 2.0731 1.4513 2.1112 1.6569 4.1761 1.6513 3.6131 1.9848 6.3374 1.6165 1.7488 1.8474 1.4371 1.5247 1.5503 1.5413 1.5139 1.9473 1.3661 1.3839 1.3983 1.4304 1.8772 1.5900 1.5443 1.4431 1.6460 1.5185 1.6035 1.5118 2.6250 9.0223 9.0316 5.8509 5.8413 5.7398 5.7300 5.9179 5.8356 5.8735 6.2855 6.2764 6.3453 6.4118 6.4142 6.4492 6.4618 6.4524 6.4596 6.6077 6.5986 6.6581 6.6566 6.7458 6.8753 7.6042 0.3428 0.8053 0.3318 0.6489 0.8681 2.6754 0.5374 0.2797 1.0285 2.1220 0.1301 0.8942 1.5232 0.9452 1.6623 1.2392 1.1859 3.9298 1.5215 0.6161 1.1762 0.3674 1.6020 3.7310 0.4031 0.0439 0.1277 6.9234 24.5945 29.7572 5.5006 0.0978 79.8696 0.5342 7.5899 1.5270 1.9129 18.6491 4.6069 16.6154 3.8724 21.4154 2.0416 2.4059 3.2300 1.0586 23.5943 6.4533 12.2227 8.6459 0.3340 4.7478 1.3789 50.4179 6.3070 7.5411 6.8606 15.6899 26.1312 33.1791 43.4665 7.9113 12.4526 30.2806 35.9758 0.8274 10.2664 33.0613 254.0718 105.3513 193.0866 6.9850 447.0177 4.0759 0.5269 1.2568 2.1538 35.2779 57.0809 5.3247 10.7647 83.5591 1.5389 3.9696 11.2405 5.2555 63.0833 4.3506 9.7915 24.5215 2.8776 9.7480 15.4752 9.4779 25.6833 20.6842 77.4965 20.7586 5.4894 8.3836 6.6522 24.3260 2.6287 6.2789 12.3255 11.7394 22.3499 11.5128 13.2131 3.9449 8.2382 10.6825 29.9613 11.1998 0.3390 16.7706 0.8130 3.2731 0.1197 117.7615 0.01 0.00 -0.07 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.02 -0.03 -0.06 0.03 -0.02 -0.09 0.02 -0.00 -0.08 -0.00 -0.02 0.04 0.03 -0.04 -0.06 0.04 -0.02 -0.11 0.03 0.01 -0.09 0.06 -0.05 -0.01 -0.06 0.07 -0.02 0.08 -0.08 0.01 -0.02 0.02 -0.02 0.03 -0.07 0.04 0.11 -0.11 0.04 0.12 -0.07 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