Gaussian 16 GINC-IRENE4691 PENASFRA cyclo_dibenzofuran_hydride AS64L-G16RevC.02 16-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) optcyc=300 scfcyc=300 269.02039999999994 -1 1 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;;s18s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.1304,.8397,.5883;.8101,1.8322,.2896;.4812,-.42,.5613;2.0675,1.1468,.0481;1.7612,-.2027,.2383;3.3734,1.4796,-.3022;2.6919,-1.2092,.0955;4.3163,.465,-.4507;3.659,2.5128,-.4605;3.9907,-.8812,-.2585;5.3335,.7177,-.7229;4.7508,-1.642,-.3841;.3991,3.1659,.2859;1.0892,3.9703,.0593;-.9303,3.4123,.5898;-1.2917,4.4355,.605;-1.8248,2.3685,.8763;-1.4767,1.0104,.8829;-2.8507,2.6341,1.1101;2.1855,-2.5781,.2935;1.5836,-3.1234,-.9685;2.371,-3.1894,-1.7166;1.1634,-4.1053,-.7572;.8002,-2.4406,-1.2917;3.1745,-3.5169,.8956;2.6576,-4.4411,1.1463;3.9577,-3.7189,.1681;3.5921,-3.0583,1.789;-1.9723,-.8163,2.2081;-2.4644,-.2574,1.2131;-4.0056,.2081,1.523;-4.0605,1.0111,2.2737;-2.4935,-1.3171,-.0519;-1.4854,-1.5978,-.3897;-3.298,-.7791,-1.2427;-2.8121,.1282,-1.6319;-3.3239,-1.496,-2.0763;-4.7818,.6354,.2652;-4.3543,1.5616,-.1426;-5.8312,.8637,.4991;-4.7321,-.4263,-.8376;-5.2307,-1.3385,-.479;-5.2994,-.0839,-1.7125;-2.9705,-2.253,.2823;-4.5412,-.6428,1.9722; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_dibenzofuran_hydride.log nprocshared=128 mem=30GB chk=cyclo_dibenzofuran_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 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=1,96=20/1 99/9=1/99 cyclo_dibenzofuran_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 25 25 25 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 22 23 24 26 27 28 30 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3996 1.4006 1.3886 1.4523 1.3956 1.3378 1.3968 1.3924 1.3783 1.3931 1.0835 1.3856 1.4729 1.3983 1.0829 1.0828 1.0839 1.3858 1.0852 1.4042 1.402 1.0853 1.6407 1.5008 1.4906 1.0881 1.0887 1.0882 1.0882 1.0879 1.0876 1.2428 1.6395 1.6504 1.1007 1.5385 1.1013 1.0997 1.5345 1.1023 1.1003 1.0998 1.5314 1.0986 1.0991 1.5316 1.0998 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 21 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 29 31 33 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 109.892 127.5611 122.546 106.4146 118.7065 134.8785 106.0432 104.0899 137.8152 118.0931 113.5549 123.533 122.9104 119.1759 120.7938 120.0302 119.1122 115.6345 125.2155 121.9332 119.5096 118.5572 118.774 121.4259 119.7997 121.488 116.8675 121.6442 119.3514 121.575 119.0735 124.2543 117.6542 118.0913 111.0255 122.0987 126.8661 111.2527 114.3001 112.1443 108.0573 108.6128 108.088 110.9749 110.7832 110.2269 108.2272 108.9333 108.7195 109.7778 110.569 110.5577 105.6793 112.6153 110.6408 110.3994 109.3843 108.0934 112.5186 113.4931 108.3571 109.2574 105.1414 107.6162 112.5318 112.2663 108.6867 109.3706 105.852 107.8241 109.3952 111.8387 111.4964 106.2495 108.4902 109.1837 109.9531 111.4372 112.3184 105.9871 107.7257 109.1578 112.3692 108.6463 110.185 108.9954 109.94 106.5166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 7 7 7 21 21 21 18 18 18 29 29 29 33 33 33 18 18 18 29 29 29 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 30 30 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 21 25 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 29 31 33 29 31 33 22 23 24 22 23 24 26 27 28 26 27 28 32 38 45 32 38 45 32 38 45 34 35 44 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.7503 -179.0473 -179.5854 0.617 -0.6883 179.6274 -1.1541 179.9045 178.4714 -0.47 -0.511 178.9607 179.2384 -1.2899 -179.9032 0.3084 0.3709 -179.4175 0.3534 -179.1928 0.0993 179.6487 -179.4986 0.0508 -179.3139 0.577 0.1053 179.9962 179.184 1.3024 -0.3205 -178.202 0.0084 -179.9941 -179.8834 0.1141 0.4222 -179.792 178.0843 -2.1299 84.8662 -146.8634 -92.8683 35.4021 -0.2764 179.9343 179.7262 -0.0632 179.5991 -0.5497 -0.189 179.6623 -0.0771 179.7479 179.7746 -0.4005 0.8621 179.7412 -178.9621 -0.0831 59.5868 -179.8079 -58.7147 -119.178 1.4273 122.5205 63.3699 -176.1605 -56.5708 -66.0492 54.4204 174.0101 170.9371 -69.7495 50.7951 -61.2458 58.0676 178.6122 -50.3877 74.3287 -166.2044 67.4695 -167.814 -48.3472 -172.9244 -48.2079 71.2589 50.3482 -73.5613 167.2525 -65.6715 170.4189 51.2327 174.0842 50.1747 -69.0115 -67.303 175.4817 52.6417 59.153 -58.0623 179.0978 172.808 55.5928 -67.2472 63.3201 -179.2488 -56.6808 -62.3324 55.0986 177.6667 -176.9895 -59.5584 63.0096 59.3861 -61.3009 -177.643 -61.147 178.166 61.8239 -176.535 62.778 -53.564 -57.0947 63.391 179.7968 64.1359 -175.3784 -58.9726 178.7904 -60.7238 55.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00401 0.00489 0.00509 0.00607 0.01012 0.01244 0.01415 0.01676 0.01706 0.01803 0.01951 0.01977 0.02011 0.02024 0.02110 0.02126 0.02143 0.02156 0.02179 0.02182 0.02212 0.02220 0.02253 0.02278 0.02354 0.02796 0.02874 0.03558 0.03739 0.04008 0.04421 0.04574 0.04751 0.04803 0.05313 0.05435 0.05509 0.06004 0.06697 0.06898 0.06979 0.07353 0.07552 0.08058 0.08185 0.08271 0.08296 0.08374 0.08537 0.08904 0.11599 0.12200 0.14010 0.14365 0.15733 0.15805 0.15944 0.15977 0.16000 0.16002 0.16006 0.16022 0.16046 0.16120 0.16184 0.17048 0.17514 0.20097 0.20874 0.21256 0.21358 0.21726 0.21804 0.22042 0.22136 0.22416 0.22702 0.23782 0.24584 0.24923 0.25246 0.25642 0.26227 0.28079 0.28525 0.28669 0.28894 0.31622 0.32251 0.33427 0.33541 0.33611 0.33646 0.33704 0.33709 0.33780 0.33949 0.34047 0.34292 0.34717 0.34803 0.34976 0.35018 0.35060 0.35243 0.35376 0.35460 0.35531 0.35568 0.35631 0.35743 0.36322 0.37019 0.38514 0.40486 0.41941 0.43510 0.44259 0.44350 0.45292 0.45798 0.45952 0.46779 0.47102 0.47987 0.48287 0.54321 0.56107 -8.20711613e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D125 D126 D127 D128 D129 D130 D131 D132 2.64131 2.61264 2.64055 2.73901 2.63854 2.56384 2.63757 2.63999 2.65498 2.61359 2.04844 2.64502 2.64765 2.64934 2.05021 2.04527 2.05016 2.61765 2.05262 2.65518 2.64788 2.05163 3.09890 2.75690 2.73332 2.08276 2.06401 2.05422 2.06330 2.08600 2.06368 2.34561 3.10923 3.11824 2.08090 2.90758 2.08241 2.07433 2.89987 2.08421 2.07889 2.07946 2.89379 2.07595 2.07962 2.89449 2.07928 2.07573 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2.64129 2.61264 2.64056 2.73901 2.63855 2.56386 2.63759 2.64001 2.65499 2.61353 2.04843 2.64501 2.64774 2.64935 2.05022 2.04524 2.05016 2.61763 2.05262 2.65520 2.64785 2.05163 3.09890 2.75697 2.73336 2.08275 2.06400 2.05417 2.06328 2.08600 2.06369 2.34560 3.10925 3.11810 2.08090 2.90756 2.08242 2.07436 2.89984 2.08421 2.07889 2.07945 2.89382 2.07594 2.07961 2.89452 2.07926 2.07574 1.92021 2.20699 2.15591 1.85360 2.08343 2.34606 1.86815 1.83398 2.34959 2.09908 1.94878 2.18008 2.15390 2.05234 2.11349 2.11730 2.00488 2.12184 2.15550 2.12158 2.09271 2.06887 2.13450 2.08506 2.06362 2.11771 2.04252 2.12294 2.08744 2.11568 2.08007 2.17071 2.05092 2.06156 1.94685 2.14194 2.19429 2.04116 2.03855 1.96405 1.94781 1.89946 1.93420 1.89264 1.90367 1.88454 1.89362 1.97579 1.92838 1.88366 1.88479 1.89506 1.85501 1.97020 1.92991 1.91419 1.90980 1.88434 1.96154 1.98926 1.88687 1.90495 1.83629 1.87655 1.95545 1.96397 1.90404 1.90619 1.84783 1.88128 1.90911 1.95138 1.94793 1.85269 1.89385 1.90565 1.91761 1.94681 1.96039 1.85062 1.87892 1.90506 1.95987 1.89555 1.92551 1.90261 1.91860 1.85862 0.00871 -3.11985 3.13741 0.00885 -0.01135 -3.14050 -0.02048 3.13579 3.10658 -0.02033 -0.00276 -3.10777 3.12293 0.01792 -3.14033 0.00749 0.01879 -3.11658 0.00963 3.12063 -0.00425 -3.11579 3.10720 -0.00433 3.10229 -0.02850 0.00158 -3.12921 -3.10947 -0.01344 -0.00194 3.09409 0.00741 -3.14135 3.13818 -0.01059 0.01107 -3.13110 -3.08397 0.05704 0.88347 -2.99816 -2.30770 0.09386 -0.01437 3.12780 3.13430 -0.00672 3.13321 -0.00995 -0.00214 3.13789 -0.00343 3.13507 3.13661 -0.00808 0.01752 -3.13929 -3.12096 0.00541 1.01525 3.11430 -1.05587 -2.10952 -0.01047 2.10254 1.27435 -2.92081 -0.85101 -1.15752 0.93051 3.00030 2.98432 -1.20849 0.92120 -0.86586 1.22452 -2.92898 -0.86485 1.31417 -2.88377 1.19995 -2.90423 -0.81898 -3.00356 -0.82455 1.26070 0.85491 -1.30104 2.89513 -1.18260 2.94464 0.85763 3.01812 0.86217 -1.22484 -1.18270 3.05348 0.90822 1.02618 -1.02083 3.11710 3.00942 0.96241 -1.18285 1.10580 -3.13042 -0.99015 -1.07734 0.96963 3.10990 -3.07721 -1.03024 1.11003 1.04108 -1.06434 -3.09532 -1.06380 3.11396 1.08298 -3.07587 1.10189 -0.92909 -0.99427 1.10707 3.13824 1.11901 -3.06283 -1.03166 3.12033 -1.06151 0.96966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001532 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.063589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 25 25 25 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 22 23 24 26 27 28 30 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3977 1.3826 1.3973 1.4494 1.3963 1.3567 1.3957 1.397 1.405 1.3831 1.084 1.3997 1.4011 1.402 1.0849 1.0823 1.0849 1.3852 1.0862 1.4051 1.4012 1.0857 1.6399 1.4589 1.4464 1.1021 1.0922 1.087 1.0919 1.1039 1.0921 1.2412 1.6453 1.6501 1.1012 1.5386 1.102 1.0977 1.5345 1.1029 1.1001 1.1004 1.5313 1.0985 1.1005 1.5317 1.1003 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 21 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 29 31 33 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 110.0174 126.454 123.5243 106.2045 119.3693 134.4205 107.0387 105.079 134.6225 120.2682 111.6565 124.9082 123.4108 117.5904 121.0927 121.3141 114.8705 121.5675 123.5069 121.5571 119.9044 118.5373 122.2986 119.4646 118.2368 121.3364 117.028 121.6346 119.5998 121.22 119.1801 124.3722 117.5115 118.116 111.5448 122.7254 125.7238 116.945 116.8024 112.5407 111.604 108.8318 110.8239 108.4397 109.0676 107.9747 108.4983 113.2021 110.4887 107.9251 107.9908 108.5794 106.2844 112.8835 110.58 109.6697 109.4249 107.9646 112.389 113.9802 108.1063 109.1402 105.2114 107.5231 112.0431 112.5249 109.0975 109.2138 105.8722 107.7875 109.3824 111.808 111.6075 106.1491 108.5145 109.1834 109.8714 111.5426 112.3249 106.0314 107.6569 109.1484 112.2957 108.603 110.3267 109.0105 109.9257 106.4918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 7 7 7 21 21 21 18 18 18 29 29 29 33 33 33 18 18 18 29 29 29 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 30 30 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 21 25 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 29 31 33 29 31 33 22 23 24 22 23 24 26 27 28 26 27 28 32 38 45 32 38 45 32 38 45 34 35 44 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 0.4892 -178.7615 179.7528 0.5021 -0.647 -179.9365 -1.1731 179.6723 177.9969 -1.1577 -0.1455 -178.0574 178.9401 1.0283 -179.9293 0.4325 1.0782 -178.56 0.5574 178.8056 -0.2547 -178.5338 178.0246 -0.2545 177.7626 -1.629 0.0972 -179.2944 -178.1576 -0.7685 -0.108 177.2811 0.4206 -179.9882 179.8108 -0.598 0.6333 -179.4062 -176.6988 3.2618 50.6077 -171.782 -132.2333 5.3769 -0.8217 179.2172 179.5817 -0.3794 179.5163 -0.568 -0.1207 179.795 -0.2034 179.6213 179.7127 -0.4626 1.0091 -179.8669 -178.8146 0.3093 58.1497 178.4095 -60.521 -120.8817 -0.6219 120.4476 73.0192 -167.3437 -48.7528 -66.325 53.3121 171.903 170.9959 -69.2349 52.7863 -49.5978 70.1714 -167.8074 -49.5363 75.3081 -165.2104 68.764 -166.3916 -46.91 -172.0806 -47.2361 72.2454 48.978 -74.5464 165.8781 -67.7661 168.7094 49.134 172.9231 49.3987 -70.1768 -67.7805 174.9366 52.0258 58.7784 -58.5045 178.5847 172.4086 55.1258 -67.785 63.3591 -179.3604 -56.7342 -61.7265 55.554 178.1802 -176.3073 -59.0268 63.5994 59.6501 -60.9797 -177.346 -60.9521 178.418 62.0517 -176.234 63.1362 -53.2301 -56.9594 63.4349 179.8115 64.127 -175.4787 -59.1022 178.7923 -60.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 5 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.02039999999994 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;;s18s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.1304,.8397,.5883;.8101,1.8322,.2896;.4812,-.42,.5613;2.0675,1.1468,.0481;1.7612,-.2027,.2383;3.3734,1.4796,-.3022;2.6919,-1.2093,.0955;4.3163,.465,-.4507;3.659,2.5128,-.4605;3.9907,-.8812,-.2585;5.3335,.7178,-.7229;4.7509,-1.642,-.3841;.3991,3.1659,.2859;1.0892,3.9704,.0593;-.9303,3.4123,.5898;-1.2917,4.4355,.605;-1.8248,2.3685,.8763;-1.4767,1.0104,.8829;-2.8507,2.6341,1.1101;2.1855,-2.5781,.2935;1.5836,-3.1234,-.9685;2.371,-3.1894,-1.7166;1.1634,-4.1053,-.7572;.8002,-2.4406,-1.2917;3.1745,-3.5169,.8956;2.6576,-4.4411,1.1463;3.9577,-3.7189,.1681;3.5921,-3.0583,1.7889;-1.9723,-.8163,2.2081;-2.4644,-.2574,1.2131;-4.0056,.2081,1.5229;-4.0605,1.0111,2.2737;-2.4935,-1.3171,-.0519;-1.4854,-1.5978,-.3898;-3.298,-.7791,-1.2427;-2.8121,.1282,-1.6319;-3.3239,-1.496,-2.0763;-4.7818,.6354,.2652;-4.3543,1.5616,-.1426;-5.8312,.8637,.4991;-4.7321,-.4263,-.8376;-5.2307,-1.3385,-.479;-5.2994,-.0839,-1.7125;-2.9705,-2.253,.2823;-4.5412,-.6428,1.9722; 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0.11568 0.01628 0.00626 0.00995 0.00555 0.27522 0.49482 0.09129 -0.01991 0.01121 0.00506 0.00506 1.10436 0.88500 0.21067 0.21162 0.21149 0.73720 0.50687 0.50740 0.50654 0.46289 0.27185 0.29588 0.28649 0.25422 0.00023 -0.00138 0.03078 0.00978 0.01432 0.01208 0.01041 0.01313 0.27387 0.48950 0.08505 0.01039 0.00586 0.00988 0.00540 0.27496 0.49475 0.08257 -0.00940 0.00669 0.00552 0.00925 0.27274 0.49368 0.10838 -0.00303 0.00591 0.01020 0.00646 0.27283 0.49015 0.10365 -0.01603 0.00752 0.00938 0.00572 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C O C C C C C H C H H C H C H C C H N C H H H C H H H H B C H C H C H H C H H C H H H H -0.701154 0.841566 0.036839 1.210133 -0.736488 -0.525127 -0.516643 -0.389087 0.157811 0.276951 0.215765 0.167331 -0.513552 0.152941 -0.364063 0.204990 -0.115924 -0.011496 0.137846 0.153248 -0.558820 0.160403 0.146903 0.236848 -0.360793 0.177783 0.152917 0.154674 -0.127530 -0.172480 -0.461482 0.112289 -0.258742 0.038275 -0.232026 0.132195 0.140115 -0.132543 0.086569 0.137242 -0.541830 0.120041 0.135672 0.105659 0.126774 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.269251 -0.246426 -0.244145 -0.235050 -0.222556 0.066671 0.074942 0.076832 0.079634 0.086009 1.346004 1.290416 1.207109 1.345067 1.341195 0.151746 0.426220 0.590735 0.415201 0.113889 8.887927861576D+02 9.3446 -0.9465 -4.1330 10.2615 -174.8363 -137.1299 -153.8831 -6.0026 6.6272 0.1959 -19.5532 18.1532 1.4000 -6.0026 6.6272 0.1959 206.3073 -17.0944 -97.1911 47.2287 -5.7170 -48.5981 32.6970 -1.0069 -30.4698 -4.3836 -7938.0283 -2910.3867 -696.8926 416.3538 109.3469 412.7416 -137.6815 116.6705 -106.8744 -1685.8123 -1473.8029 -659.6083 -62.2477 21.0242 142.0908 0 -892.7417122 2.851E-9 1.191E-5 -14.5373168,13.4964371,1.0408797,-4.4627509,4.9271934,0.1456741 C01 [X(C19H23B1N1O1)] 3.6225837 -0.4448013 -1.2930656 0.000030976 -0.000017784 -0.000004542 -0.000020176 0.000003433 0.000011120 -0.000024257 0.000004976 0.000000595 -0.000006469 -0.000002646 -0.000004793 0.000006567 0.000003544 -0.000007735 0.000022842 -0.000011847 -0.000017134 0.000004205 0.000025713 -0.000006014 -0.000022941 0.000030425 0.000000650 0.000002245 0.000001919 0.000002165 0.000005221 -0.000025715 -0.000002390 0.000000920 0.000007355 -0.000009353 -0.000008871 0.000008496 -0.000017551 -0.000003715 0.000004895 0.000014168 -0.000000816 -0.000000617 0.000005644 0.000015816 0.000010994 0.000010486 -0.000003858 -0.000003252 0.000014778 -0.000012150 -0.000031686 0.000009148 -0.000001379 0.000018091 0.000007681 0.000003227 0.000004080 0.000010391 0.000003805 0.000012766 0.000007795 -0.000030128 -0.000017049 -0.000029392 0.000004924 0.000002534 -0.000007784 0.000004535 0.000000021 -0.000012871 0.000016281 -0.000012290 -0.000004144 -0.000004478 -0.000014030 -0.000028641 0.000002402 0.000007727 -0.000019268 0.000004875 0.000000645 -0.000018710 0.000006158 0.000001125 -0.000014330 0.000007216 -0.000003977 -0.000005431 -0.000000369 -0.000023048 -0.000003544 -0.000002565 0.000003201 0.000005463 0.000010215 -0.000011160 0.000015591 -0.000012163 0.000024945 0.000001743 0.000018735 0.000000800 0.000004562 0.000012580 -0.000002153 0.000001076 -0.000012345 0.000009615 0.000007857 0.000000415 0.000002523 0.000007509 -0.000003504 0.000001473 0.000019939 0.000001925 -0.000005301 0.000007835 0.000004407 0.000000059 0.000015925 -0.000010644 -0.000009237 0.000012146 -0.000002695 0.000006054 0.000004464 -0.000002956 0.000000935 0.000004824 0.000002143 0.000000530 0.000007943 -0.000006157 -0.000007084 0.000002128 269.02039999999994 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;;s18s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.1185,.7818,.5476;.8192,1.7807,.2709;.4927,-.4583,.5327;2.0832,1.1025,.0627;1.8005,-.2534,.2356;3.3882,1.5207,-.2087;2.7728,-1.2637,.1472;4.367,.5478,-.2984;3.6247,2.5711,-.3341;4.0675,-.8118,-.1332;5.3933,.8307,-.5076;4.8729,-1.5287,-.2273;.4141,3.1168,.2627;1.1148,3.9176,.0508;-.9178,3.3725,.5444;-1.2763,4.3978,.5571;-1.8188,2.3285,.8134;-1.476,.9698,.8201;-2.8474,2.5977,1.0329;2.457,-2.6082,.383;1.3093,-3.1532,-.3341;1.5338,-3.3069,-1.4022;1.0444,-4.1174,.1054;.4488,-2.4953,-.2432;3.564,-3.537,.4452;3.1876,-4.5021,.7903;4.0559,-3.6934,-.5305;4.313,-3.1916,1.161;-2.0346,-.8738,2.1086;-2.4995,-.2743,1.1262;-4.0323,.2244,1.4562;-4.0597,1.0212,2.2158;-2.5652,-1.302,-.1632;-1.5649,-1.5795,-.5202;-3.3772,-.7278,-1.3318;-2.8826,.1796,-1.7091;-3.4228,-1.4268,-2.1804;-4.8216,.6814,.217;-4.3861,1.6073,-.1826;-5.8659,.9206,.4687;-4.8014,-.3629,-.9034;-5.3069,-1.275,-.5524;-5.3776,.0011,-1.7648;-3.0456,-2.244,.1502;-4.5786,-.6212,1.9043; Gaussian 16 GINC-IRENE4691 PENASFRA cyclo_dibenzofuran_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.02039999999994 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;;s18s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.1185,.7818,.5476;.8192,1.7807,.2709;.4927,-.4583,.5327;2.0832,1.1025,.0627;1.8005,-.2534,.2356;3.3882,1.5207,-.2087;2.7728,-1.2637,.1472;4.367,.5478,-.2984;3.6247,2.5711,-.3341;4.0675,-.8118,-.1332;5.3933,.8307,-.5076;4.8729,-1.5287,-.2273;.4141,3.1168,.2627;1.1148,3.9176,.0508;-.9178,3.3725,.5444;-1.2763,4.3978,.5571;-1.8188,2.3285,.8134;-1.476,.9698,.8201;-2.8474,2.5977,1.0329;2.457,-2.6082,.383;1.3093,-3.1532,-.3341;1.5338,-3.3069,-1.4022;1.0444,-4.1174,.1054;.4488,-2.4953,-.2432;3.564,-3.537,.4452;3.1876,-4.502,.7903;4.0559,-3.6934,-.5305;4.313,-3.1916,1.161;-2.0346,-.8738,2.1086;-2.4995,-.2743,1.1262;-4.0323,.2244,1.4562;-4.0597,1.0212,2.2158;-2.5652,-1.302,-.1632;-1.5649,-1.5795,-.5202;-3.3772,-.7278,-1.3318;-2.8826,.1796,-1.7091;-3.4228,-1.4268,-2.1804;-4.8216,.6814,.217;-4.3861,1.6073,-.1826;-5.8659,.9206,.4687;-4.8014,-.3629,-.9034;-5.3069,-1.275,-.5524;-5.3776,.0011,-1.7648;-3.0456,-2.244,.1502;-4.5786,-.6212,1.9043; cyclo_dibenzofuran_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 25 25 25 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 22 23 24 26 27 28 30 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3977 1.3826 1.3973 1.4494 1.3963 1.3567 1.3957 1.397 1.405 1.3831 1.084 1.3997 1.4011 1.402 1.0849 1.0823 1.0849 1.3852 1.0862 1.4051 1.4012 1.0857 1.6399 1.4589 1.4464 1.1021 1.0922 1.087 1.0919 1.1039 1.0921 1.2412 1.6453 1.6501 1.1012 1.5386 1.102 1.0977 1.5345 1.1029 1.1001 1.1004 1.5313 1.0985 1.1005 1.5317 1.1003 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 21 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 29 31 33 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 110.0174 126.454 123.5243 106.2045 119.3693 134.4205 107.0387 105.079 134.6225 120.2682 111.6565 124.9082 123.4108 117.5904 121.0927 121.3141 114.8705 121.5675 123.5069 121.5571 119.9044 118.5373 122.2986 119.4646 118.2368 121.3364 117.028 121.6346 119.5998 121.22 119.1801 124.3722 117.5115 118.116 111.5448 122.7254 125.7238 116.945 116.8024 112.5407 111.604 108.8318 110.8239 108.4397 109.0676 107.9747 108.4983 113.2021 110.4887 107.9251 107.9908 108.5794 106.2844 112.8835 110.58 109.6697 109.4249 107.9646 112.389 113.9802 108.1063 109.1402 105.2114 107.5231 112.0431 112.5249 109.0975 109.2138 105.8722 107.7875 109.3824 111.808 111.6075 106.1491 108.5145 109.1834 109.8714 111.5426 112.3249 106.0314 107.6569 109.1484 112.2957 108.603 110.3267 109.0105 109.9257 106.4918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D125 D126 D127 D128 D129 D130 D131 D132 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 7 7 7 21 21 21 18 18 18 29 29 29 33 33 33 18 18 18 29 29 29 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 30 30 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 21 25 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 29 31 33 29 31 33 22 23 24 22 23 24 26 27 28 26 27 28 32 38 45 32 38 45 32 38 45 34 35 44 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.4892 -178.7615 179.7528 0.5021 -0.647 -179.9365 -1.1731 179.6723 177.9969 -1.1577 -0.1455 -178.0574 178.9401 1.0283 -179.9293 0.4325 1.0782 -178.56 0.5574 178.8056 -0.2547 -178.5338 178.0246 -0.2545 177.7626 -1.629 0.0972 -179.2944 -178.1576 -0.7685 -0.108 177.2811 0.4206 -179.9882 179.8108 -0.598 0.6333 -179.4062 -176.6988 3.2618 50.6077 -171.782 -132.2333 5.3769 -0.8217 179.2172 179.5817 -0.3794 179.5163 -0.568 -0.1207 179.795 -0.2034 179.6213 179.7127 -0.4626 1.0091 -179.8669 -178.8146 0.3093 58.1497 178.4095 -60.521 -120.8817 -0.6219 120.4476 73.0192 -167.3437 -48.7528 -66.325 53.3121 171.903 170.9959 -69.2349 52.7863 -49.5978 70.1714 -167.8074 -49.5363 75.3081 -165.2104 68.764 -166.3916 -46.91 -172.0806 -47.2361 72.2454 48.978 -74.5464 165.8781 -67.7661 168.7094 49.134 172.9231 49.3987 -70.1768 -67.7805 174.9366 52.0258 58.7784 -58.5045 178.5847 172.4086 55.1258 -67.785 63.3591 -179.3604 -56.7342 -61.7265 55.554 178.1802 -176.3073 -59.0268 63.5994 59.6501 -60.9797 -177.346 -60.9521 178.418 62.0517 -176.234 63.1362 -53.2301 -56.9594 63.4349 179.8115 64.127 -175.4787 -59.1022 178.7923 -60.8133 55.5632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00304 0.00363 0.00419 0.00540 0.00565 0.00877 0.01025 0.01101 0.01178 0.01364 0.01513 0.01623 0.01646 0.01704 0.01747 0.01803 0.01944 0.02015 0.02116 0.02203 0.02530 0.02579 0.02653 0.02909 0.03079 0.03146 0.03193 0.03248 0.03400 0.03492 0.03548 0.03723 0.03726 0.03873 0.03904 0.04142 0.04497 0.04723 0.05597 0.05692 0.05843 0.05941 0.06219 0.06251 0.06322 0.06357 0.06742 0.06908 0.07359 0.07515 0.07655 0.09986 0.10244 0.10810 0.11009 0.11268 0.11877 0.11942 0.12381 0.12438 0.12804 0.13400 0.15352 0.15765 0.16294 0.16713 0.16955 0.17083 0.17278 0.17629 0.17936 0.18133 0.18460 0.18829 0.19058 0.19287 0.19761 0.20086 0.20175 0.20746 0.21571 0.23037 0.23976 0.25124 0.25628 0.26087 0.26939 0.27272 0.27798 0.28183 0.29925 0.30897 0.31252 0.31329 0.31462 0.31500 0.31711 0.32065 0.32235 0.32422 0.32698 0.32880 0.33323 0.33956 0.33981 0.34313 0.34477 0.35249 0.35497 0.35717 0.35797 0.36058 0.36119 0.36381 0.36730 0.37602 0.38402 0.38647 0.39080 0.41447 0.42100 0.43784 0.45328 0.46707 0.47341 0.49440 0.50687 0.52653 0.60755 Angle between quadratic step and forces= 68.12 degrees. 1 2 0.00037649 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D125 D126 D127 D128 D129 D130 D131 D132 2.64131 2.61264 2.64055 2.73901 2.63854 2.56384 2.63757 2.63999 2.65498 2.61359 2.04844 2.64502 2.64765 2.64934 2.05021 2.04527 2.05016 2.61765 2.05262 2.65518 2.64788 2.05163 3.09890 2.75690 2.73332 2.08276 2.06401 2.05422 2.06330 2.08600 2.06368 2.34561 3.10923 3.11824 2.08090 2.90758 2.08241 2.07433 2.89987 2.08421 2.07889 2.07946 2.89379 2.07595 2.07962 2.89449 2.07928 2.07573 1.92017 2.20704 2.15591 1.85362 2.08339 2.34608 1.86818 1.83397 2.34961 2.09908 1.94877 2.18006 2.15393 2.05234 2.11347 2.11733 2.00487 2.12175 2.15560 2.12157 2.09273 2.06887 2.13451 2.08505 2.06362 2.11772 2.04252 2.12292 2.08741 2.11569 2.08009 2.17070 2.05096 2.06151 1.94682 2.14196 2.19429 2.04108 2.03859 1.96421 1.94786 1.89947 1.93424 1.89263 1.90359 1.88451 1.89365 1.97575 1.92839 1.88365 1.88480 1.89507 1.85501 1.97019 1.92998 1.91410 1.90983 1.88434 1.96156 1.98933 1.88681 1.90486 1.83629 1.87663 1.95552 1.96393 1.90411 1.90614 1.84782 1.88125 1.90908 1.95142 1.94792 1.85265 1.89393 1.90561 1.91762 1.94679 1.96044 1.85060 1.87897 1.90500 1.95993 1.89548 1.92556 1.90259 1.91856 1.85863 0.00854 -3.11998 3.13728 0.00876 -0.01129 -3.14048 -0.02047 3.13587 3.10663 -0.02021 -0.00254 -3.10769 3.12309 0.01795 -3.14036 0.00755 0.01882 -3.11646 0.00973 3.12075 -0.00445 -3.11600 3.10711 -0.00444 3.10254 -0.02843 0.00170 -3.12928 -3.10944 -0.01341 -0.00189 3.09414 0.00734 -3.14139 3.13829 -0.01044 0.01105 -3.13123 -3.08398 0.05693 0.88327 -2.99816 -2.30791 0.09385 -0.01434 3.12793 3.13429 -0.00662 3.13315 -0.00991 -0.00211 3.13801 -0.00355 3.13498 3.13658 -0.00807 0.01761 -3.13927 -3.12090 0.00540 1.01490 3.11383 -1.05629 -2.10978 -0.01085 2.10221 1.27443 -2.92070 -0.85090 -1.15759 0.93047 3.00027 2.98444 -1.20838 0.92129 -0.86565 1.22472 -2.92879 -0.86457 1.31437 -2.88347 1.20016 -2.90408 -0.81873 -3.00337 -0.82443 1.26092 0.85483 -1.30108 2.89512 -1.18274 2.94454 0.85755 3.01808 0.86217 -1.22482 -1.18299 3.05322 0.90802 1.02588 -1.02110 3.11689 3.00910 0.96213 -1.18307 1.10583 -3.13043 -0.99020 -1.07733 0.96960 3.10983 -3.07714 -1.03021 1.11002 1.04109 -1.06430 -3.09527 -1.06382 3.11398 1.08301 -3.07586 1.10193 -0.92904 -0.99413 1.10715 3.13830 1.11923 -3.06268 -1.03153 3.12051 -1.06139 0.96976 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00007 0.00000 -0.00002 0.00006 0.00004 0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00005 -0.00005 0.00000 0.00002 0.00008 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00014 -0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00001 -0.00003 0.00000 -0.00007 0.00007 0.00003 -0.00007 0.00004 0.00004 -0.00003 -0.00016 -0.00005 -0.00004 -0.00005 0.00001 0.00009 0.00004 -0.00004 0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00004 0.00012 -0.00003 0.00001 -0.00003 -0.00009 0.00009 0.00011 0.00001 -0.00009 -0.00006 0.00006 -0.00011 0.00008 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00005 -0.00012 0.00006 0.00002 0.00002 -0.00007 0.00003 -0.00006 0.00007 -0.00009 0.00009 -0.00005 0.00002 0.00004 -0.00000 0.00008 0.00008 0.00010 0.00010 -0.00002 -0.00004 -0.00000 -0.00006 0.00002 -0.00003 -0.00010 -0.00004 -0.00010 -0.00004 0.00000 -0.00009 0.00001 -0.00009 -0.00005 -0.00011 0.00010 0.00016 0.00004 0.00011 -0.00015 -0.00002 -0.00008 0.00005 -0.00001 -0.00004 -0.00009 -0.00011 0.00004 -0.00000 -0.00009 -0.00013 0.00005 0.00016 0.00007 0.00018 0.00024 -0.00001 0.00022 -0.00004 -0.00003 -0.00014 0.00002 -0.00009 0.00004 -0.00002 -0.00005 -0.00011 0.00012 0.00008 0.00006 0.00002 -0.00011 -0.00005 -0.00007 -0.00001 0.00030 0.00041 0.00039 0.00024 0.00034 0.00032 -0.00002 -0.00006 -0.00007 0.00017 0.00013 0.00013 -0.00002 -0.00000 0.00001 -0.00018 -0.00017 -0.00015 -0.00023 -0.00017 -0.00027 -0.00022 -0.00016 -0.00026 -0.00018 -0.00012 -0.00023 0.00009 -0.00001 -0.00001 0.00019 0.00008 0.00009 0.00006 -0.00004 -0.00004 0.00038 0.00033 0.00028 0.00037 0.00031 0.00026 0.00039 0.00033 0.00028 -0.00003 0.00004 0.00010 -0.00005 0.00002 0.00007 -0.00010 -0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00023 -0.00016 -0.00013 -0.00030 -0.00022 -0.00019 -0.00026 -0.00019 -0.00016 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00007 0.00000 -0.00002 0.00006 0.00004 0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00005 -0.00005 0.00000 0.00002 0.00008 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00014 -0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00001 -0.00003 0.00000 -0.00007 0.00007 0.00003 -0.00007 0.00004 0.00004 -0.00003 -0.00016 -0.00005 -0.00004 -0.00005 0.00001 0.00009 0.00004 -0.00004 0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00004 0.00012 -0.00003 0.00001 -0.00003 -0.00009 0.00009 0.00011 0.00001 -0.00009 -0.00006 0.00006 -0.00011 0.00008 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00005 -0.00012 0.00006 0.00002 0.00002 -0.00007 0.00003 -0.00006 0.00007 -0.00009 0.00009 -0.00005 0.00002 0.00004 -0.00000 0.00008 0.00008 0.00010 0.00010 -0.00002 -0.00004 -0.00000 -0.00006 0.00002 -0.00003 -0.00010 -0.00004 -0.00010 -0.00004 0.00000 -0.00009 0.00001 -0.00009 -0.00005 -0.00011 0.00010 0.00016 0.00004 0.00011 -0.00015 -0.00002 -0.00008 0.00005 -0.00001 -0.00004 -0.00009 -0.00011 0.00004 -0.00000 -0.00009 -0.00013 0.00005 0.00016 0.00007 0.00018 0.00024 -0.00001 0.00022 -0.00004 -0.00003 -0.00014 0.00002 -0.00009 0.00004 -0.00002 -0.00005 -0.00011 0.00012 0.00008 0.00006 0.00002 -0.00011 -0.00005 -0.00007 -0.00001 0.00030 0.00041 0.00039 0.00024 0.00034 0.00032 -0.00002 -0.00006 -0.00007 0.00017 0.00013 0.00013 -0.00002 -0.00000 0.00001 -0.00018 -0.00017 -0.00015 -0.00023 -0.00017 -0.00027 -0.00022 -0.00016 -0.00026 -0.00018 -0.00012 -0.00023 0.00009 -0.00001 -0.00001 0.00019 0.00008 0.00009 0.00006 -0.00004 -0.00004 0.00038 0.00033 0.00028 0.00037 0.00031 0.00026 0.00039 0.00033 0.00028 -0.00003 0.00004 0.00010 -0.00005 0.00002 0.00007 -0.00010 -0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00023 -0.00016 -0.00013 -0.00030 -0.00022 -0.00019 -0.00026 -0.00019 -0.00016 2.64128 2.61261 2.64059 2.73902 2.63856 2.56388 2.63758 2.64002 2.65498 2.61352 2.04844 2.64500 2.64772 2.64937 2.05022 2.04524 2.05016 2.61762 2.05262 2.65523 2.64783 2.05163 3.09893 2.75698 2.73335 2.08275 2.06400 2.05417 2.06328 2.08601 2.06369 2.34559 3.10924 3.11810 2.08090 2.90756 2.08243 2.07436 2.89982 2.08422 2.07889 2.07945 2.89384 2.07595 2.07961 2.89453 2.07926 2.07574 1.92022 2.20698 2.15592 1.85360 2.08344 2.34605 1.86815 1.83398 2.34960 2.09907 1.94877 2.18008 2.15391 2.05235 2.11348 2.11731 2.00489 2.12179 2.15554 2.12159 2.09270 2.06888 2.13449 2.08507 2.06363 2.11769 2.04251 2.12296 2.08746 2.11567 2.08005 2.17071 2.05090 2.06158 1.94686 2.14189 2.19433 2.04112 2.03856 1.96404 1.94780 1.89944 1.93419 1.89264 1.90368 1.88455 1.89361 1.97579 1.92839 1.88366 1.88479 1.89506 1.85496 1.97018 1.92995 1.91421 1.90980 1.88435 1.96153 1.98924 1.88690 1.90497 1.83629 1.87655 1.95546 1.96399 1.90400 1.90622 1.84782 1.88127 1.90913 1.95139 1.94792 1.85270 1.89381 1.90567 1.91763 1.94680 1.96037 1.85062 1.87891 1.90507 1.95984 1.89557 1.92551 1.90261 1.91861 1.85863 0.00862 -3.11989 3.13738 0.00886 -0.01132 -3.14053 -0.02048 3.13582 3.10665 -0.02024 -0.00264 -3.10773 3.12299 0.01791 -3.14035 0.00746 0.01882 -3.11655 0.00968 3.12063 -0.00435 -3.11584 3.10716 -0.00434 3.10239 -0.02845 0.00162 -3.12923 -3.10945 -0.01345 -0.00197 3.09403 0.00738 -3.14139 3.13820 -0.01057 0.01110 -3.13107 -3.08391 0.05711 0.88352 -2.99817 -2.30769 0.09381 -0.01437 3.12780 3.13431 -0.00671 3.13319 -0.00993 -0.00216 3.13791 -0.00343 3.13507 3.13664 -0.00805 0.01750 -3.13932 -3.12097 0.00539 1.01521 3.11424 -1.05590 -2.10954 -0.01051 2.10253 1.27440 -2.92076 -0.85097 -1.15742 0.93060 3.00040 2.98442 -1.20838 0.92131 -0.86583 1.22455 -2.92895 -0.86480 1.31421 -2.88374 1.19994 -2.90424 -0.81900 -3.00355 -0.82455 1.26069 0.85492 -1.30109 2.89511 -1.18255 2.94462 0.85764 3.01814 0.86213 -1.22486 -1.18261 3.05355 0.90830 1.02624 -1.02078 3.11715 3.00949 0.96246 -1.18279 1.10580 -3.13039 -0.99010 -1.07738 0.96962 3.10990 -3.07725 -1.03025 1.11004 1.04110 -1.06432 -3.09531 -1.06378 3.11398 1.08299 -3.07585 1.10192 -0.92907 -0.99436 1.10699 3.13817 1.11893 -3.06290 -1.03172 3.12026 -1.06158 0.96960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001475 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.559383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 25 25 25 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 22 23 24 26 27 28 30 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3977 1.3826 1.3973 1.4494 1.3963 1.3567 1.3957 1.397 1.405 1.3831 1.084 1.3997 1.4011 1.402 1.0849 1.0823 1.0849 1.3852 1.0862 1.4051 1.4012 1.0857 1.6399 1.4589 1.4464 1.1021 1.0922 1.087 1.0919 1.1039 1.0921 1.2412 1.6453 1.6501 1.1012 1.5386 1.102 1.0977 1.5345 1.1029 1.1001 1.1004 1.5313 1.0985 1.1005 1.5317 1.1003 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 21 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 29 31 33 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 110.0174 126.454 123.5243 106.2045 119.3693 134.4205 107.0387 105.079 134.6225 120.2682 111.6565 124.9082 123.4108 117.5904 121.0927 121.3141 114.8705 121.5675 123.5069 121.5571 119.9044 118.5373 122.2986 119.4646 118.2368 121.3364 117.028 121.6346 119.5998 121.22 119.1801 124.3722 117.5115 118.116 111.5448 122.7254 125.7238 116.945 116.8024 112.5407 111.604 108.8318 110.8239 108.4397 109.0676 107.9747 108.4983 113.2021 110.4887 107.9251 107.9908 108.5794 106.2844 112.8835 110.58 109.6697 109.4249 107.9646 112.389 113.9802 108.1063 109.1402 105.2114 107.5231 112.0431 112.5249 109.0975 109.2138 105.8722 107.7875 109.3824 111.808 111.6075 106.1491 108.5145 109.1834 109.8714 111.5426 112.3249 106.0314 107.6569 109.1484 112.2957 108.603 110.3267 109.0105 109.9257 106.4918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 7 7 7 21 21 21 18 18 18 29 29 29 33 33 33 18 18 18 29 29 29 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 30 30 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 21 25 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 29 31 33 29 31 33 22 23 24 22 23 24 26 27 28 26 27 28 32 38 45 32 38 45 32 38 45 34 35 44 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 0.4892 -178.7615 179.7528 0.5021 -0.647 -179.9365 -1.1731 179.6723 177.9969 -1.1577 -0.1455 -178.0574 178.9401 1.0283 -179.9293 0.4325 1.0782 -178.56 0.5574 178.8056 -0.2547 -178.5338 178.0246 -0.2545 177.7626 -1.629 0.0972 -179.2944 -178.1576 -0.7685 -0.108 177.2811 0.4206 -179.9882 179.8108 -0.598 0.6333 -179.4062 -176.6988 3.2618 50.6077 -171.782 -132.2333 5.3769 -0.8217 179.2172 179.5817 -0.3794 179.5163 -0.568 -0.1207 179.795 -0.2034 179.6213 179.7127 -0.4626 1.0091 -179.8669 -178.8146 0.3093 58.1497 178.4095 -60.521 -120.8817 -0.6219 120.4476 73.0192 -167.3437 -48.7528 -66.325 53.3121 171.903 170.9959 -69.2349 52.7863 -49.5978 70.1714 -167.8074 -49.5363 75.3081 -165.2104 68.764 -166.3916 -46.91 -172.0806 -47.2361 72.2454 48.978 -74.5464 165.8781 -67.7661 168.7094 49.134 172.9231 49.3987 -70.1768 -67.7805 174.9366 52.0258 58.7784 -58.5045 178.5847 172.4086 55.1258 -67.785 63.3591 -179.3604 -56.7342 -61.7265 55.554 178.1802 -176.3073 -59.0268 63.5994 59.6501 -60.9797 -177.346 -60.9521 178.418 62.0517 -176.234 63.1362 -53.2301 -56.9594 63.4349 179.8115 64.127 -175.4787 -59.1022 178.7923 -60.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.397722 0.000000 1.382552 2.277727 0.000000 2.277096 1.449422 2.277384 0.000000 2.202592 2.258652 1.356727 1.395744 0.000000 3.662606 2.626247 3.584694 1.397022 2.421868 0.000000 3.564224 3.619383 2.448719 2.466079 1.404953 2.873735 0.000000 4.570604 3.798848 4.088231 2.377868 2.741178 1.383053 2.453912 0.000000 4.241549 2.976865 4.442782 2.165823 3.410280 1.083985 3.957688 2.155510 0.000000 4.530504 4.175603 3.653466 2.764154 2.363704 2.430615 1.399684 1.401968 3.417699 0.000000 5.612115 4.736136 5.173014 3.369916 3.825679 2.141510 3.417971 1.084923 2.487386 2.143795 0.000000 5.554486 5.256639 4.572691 3.845742 3.358584 3.391697 2.149609 2.138384 4.286936 1.082310 2.432335 0.000000 2.411931 1.396257 3.586164 2.623606 3.644332 3.408052 4.976524 4.747684 3.310877 5.379430 5.532829 6.457676 0.000000 3.406018 2.168433 4.446029 2.976986 4.230948 3.313658 5.440914 4.696202 2.874136 5.578453 5.305286 6.622838 1.084896 0.000000 2.711284 2.371944 4.082257 3.793543 4.542236 4.747411 5.939110 6.051386 4.695592 6.543801 6.884620 7.625592 1.385199 2.161529 0.000000 3.796887 3.364878 5.168308 4.731736 5.586007 5.533637 6.972488 6.884882 5.305723 7.494839 7.638143 8.576171 2.141255 2.490831 1.086200 0.000000 2.313841 2.748324 3.631453 4.158303 4.483178 5.367432 5.867687 6.532314 5.568404 6.738359 7.483479 7.793500 2.431171 3.422370 1.405060 2.154581 0.000000 1.397319 2.495408 2.449051 3.641267 3.545914 5.002213 4.847037 5.964094 5.469336 5.900304 6.997843 6.902752 2.914251 3.999137 2.482045 3.443837 1.401197 0.000000 3.313603 3.833010 4.554685 5.242799 5.510640 6.448520 6.876122 7.617234 6.614924 7.797438 8.567633 8.844058 3.391162 4.290139 2.135924 2.436203 1.085677 2.139124 0.000000 4.260509 4.685828 2.915996 3.743192 2.449059 4.273785 1.401078 3.751391 5.357543 2.467245 4.608846 2.715577 6.079789 6.670622 6.869099 7.940506 6.545055 5.334959 7.460555 0.000000 4.277908 4.994968 2.946377 4.343680 2.995857 5.116956 2.437994 4.800873 6.174897 3.623546 5.707963 3.917823 6.361734 7.083940 6.951114 8.031077 6.414908 5.107872 7.226376 1.458890 0.000000 4.821691 5.403019 3.597507 4.678686 3.475242 5.307402 2.847855 4.909542 6.329553 3.775576 5.728467 3.961251 6.729750 7.380977 7.376594 8.431927 6.921389 5.682246 7.745217 2.127704 1.102149 0.000000 5.054701 5.904699 3.725093 5.322417 3.939479 6.113943 3.336566 5.741669 7.182444 4.485843 6.616072 4.633465 7.263374 8.035463 7.755175 8.837361 7.088629 5.722221 7.816615 2.085668 1.092225 1.780232 0.000000 3.418564 4.322689 2.180244 3.963472 2.661364 4.976940 2.659020 4.961486 5.980288 3.992670 5.964975 4.528488 5.635045 6.454084 6.076178 7.150653 5.433898 4.104015 6.199367 2.106557 1.087046 1.783029 1.762787 0.000000 5.676530 5.986810 4.349635 4.885077 3.733104 5.102839 2.425429 4.228854 6.157928 2.831022 4.830222 2.489697 7.364014 7.856488 8.236404 9.295271 7.969531 6.771559 8.893023 1.446410 2.416251 2.754568 2.607815 3.356136 0.000000 6.237599 6.734354 4.866310 5.758464 4.503657 6.108358 3.327541 5.298802 7.175318 3.904491 5.915091 3.566030 8.125144 8.702467 8.883913 9.959311 8.468753 7.189682 9.321266 2.070356 2.571269 2.995074 2.282567 3.549077 1.091853 0.000000 6.214080 6.409651 4.928778 5.219585 4.184187 5.266534 2.830039 4.258901 6.282406 2.908862 4.717705 2.333527 7.763438 8.180119 8.707502 9.751022 8.519413 7.360153 9.469803 2.137448 2.806034 2.696288 3.106917 3.811701 1.103862 1.775541 0.000000 5.983439 6.141826 4.739249 4.961578 3.975159 4.993710 2.667702 4.014439 5.993148 2.720041 4.486685 2.237415 7.470221 7.874044 8.415999 9.444747 8.257710 7.137644 9.208843 2.095338 3.355407 3.782458 3.557368 4.169946 1.092053 1.766714 1.783050 0.000000 2.974743 4.309021 3.007182 5.004698 4.312880 6.364738 5.206688 6.985364 7.061306 6.501138 8.057516 7.321054 5.032789 6.091842 4.661082 5.547301 3.461037 2.317624 3.724179 5.114645 4.726976 5.565838 4.900407 3.785113 6.418981 6.494033 7.211686 6.823565 0.000000 2.668186 3.996022 3.055974 4.901736 4.391293 6.298293 5.452881 7.060760 6.909034 6.708207 8.135511 7.599782 4.553542 5.638388 4.017451 4.863037 2.708464 1.639870 2.894554 5.528607 4.992758 5.644133 5.326407 3.937024 6.919142 7.094279 7.576758 7.410863 1.241245 0.000000 4.056328 5.231016 4.668400 6.333324 5.978245 7.714600 7.087780 8.586702 8.206180 8.319022 9.647053 9.230867 5.436981 6.488957 4.521260 5.081435 3.120846 2.737642 2.686192 7.161399 6.568610 7.184815 6.815371 5.510419 8.536619 8.655000 9.204046 9.022151 2.371214 1.645335 0.000000 4.286382 5.306869 5.074005 6.509723 6.315650 7.848440 7.495481 8.806522 8.243419 8.656136 9.839321 9.605254 5.312343 6.312778 4.265392 4.679744 2.949093 2.936976 2.313925 7.681038 7.263220 7.944113 7.543956 6.224040 9.057194 9.222848 9.779157 9.431933 2.775571 2.302147 1.101164 0.000000 3.291425 4.598363 3.247510 5.238254 4.507519 6.588764 5.347103 7.176014 7.303740 6.650804 8.246467 7.441755 5.346354 6.389950 5.006561 5.887932 3.832893 2.704510 4.088753 5.217871 4.297452 4.728238 4.585627 3.242579 6.552271 6.651577 7.049247 7.254842 2.371889 1.650102 2.665466 3.645575 0.000000 2.967803 4.195264 2.568908 4.565210 3.695401 5.851605 4.400112 6.305749 6.647876 5.697646 7.363837 6.444656 5.156047 6.141996 5.106320 6.080437 4.137019 2.881558 4.637410 4.248490 3.282199 3.655681 3.693427 2.229489 5.574059 5.731082 6.005188 6.322592 2.762091 2.299421 3.639771 4.524692 1.097690 0.000000 4.053427 5.144962 4.304053 5.925391 5.430539 7.217167 6.348021 7.916330 7.804169 7.541042 8.945962 8.362138 5.630074 6.608243 5.136284 5.852654 4.046164 3.335760 4.114777 6.365072 5.370481 5.547514 5.753801 4.352895 7.696126 7.864162 8.042876 8.451242 3.696003 2.649099 3.018054 4.013714 1.534544 2.160657 0.000000 3.618805 4.493004 4.101808 5.352575 5.089304 6.585790 6.124754 7.394795 7.067915 7.195152 8.387997 8.078461 4.835699 5.748834 4.374211 5.050692 3.480321 2.999987 3.656096 6.376482 5.529074 5.635097 6.097387 4.516889 7.746811 8.062989 8.033156 8.448588 4.050124 2.896808 3.367866 4.183075 2.164611 2.498774 1.100099 0.000000 4.820656 5.855894 4.861066 6.461041 5.873457 7.678892 6.620442 8.253659 8.310251 7.789357 9.253052 8.523127 6.429304 7.357367 6.060834 6.784405 5.063439 4.305502 5.182028 6.522156 5.364946 5.358031 5.693902 4.459145 7.756471 7.872711 7.986893 8.609417 4.541875 3.621370 4.040152 5.071954 2.195529 2.496260 1.100403 1.759121 0.000000 4.715792 5.747169 5.444250 6.919306 6.687789 8.263541 7.839830 9.204052 8.672666 9.020436 10.241673 9.953117 5.774635 6.763243 4.752810 5.147525 3.476452 3.411739 2.869780 7.989136 7.252340 7.675881 7.579660 6.170915 9.389637 9.557371 9.925071 9.966507 3.710029 2.670624 1.538623 2.165863 3.028165 4.032466 2.543774 2.778719 3.485500 0.000000 4.407608 5.227848 5.346058 6.493522 6.473858 7.774758 7.720151 8.817751 8.069965 8.793023 9.815543 9.775706 5.051603 5.970860 3.958954 4.243208 2.846617 3.143291 2.196797 8.057143 7.424525 7.789835 7.895946 6.341234 9.490100 9.779110 9.974218 10.025368 4.115265 2.968643 2.173299 2.490434 3.432223 4.269468 2.791250 2.574661 3.758334 1.098547 0.000000 5.749606 6.743067 6.506644 7.961461 7.759255 9.298186 8.916334 10.268389 9.666427 10.101254 11.301790 11.036486 6.656135 7.608293 5.522771 5.758748 4.298840 4.404185 3.498908 9.040433 8.290022 8.725084 8.559565 7.214590 10.430419 10.558103 10.987658 10.999921 4.537431 3.632196 2.195887 2.514894 4.029134 5.072121 3.486022 3.767168 4.300771 1.100487 1.756590 0.000000 5.034387 6.128982 5.486182 7.104749 6.700319 8.432035 7.699565 9.233366 8.940437 8.913560 10.271950 9.767667 6.377270 7.364356 5.579559 6.101106 4.368837 3.975505 4.041326 7.705822 6.741741 7.003616 7.020523 5.705039 9.048406 9.155581 9.470079 9.763945 4.121677 3.070119 2.550270 3.492086 2.535837 3.478722 1.531328 2.150596 2.159459 1.531696 2.138608 2.159394 0.000000 5.688568 6.895191 5.956444 7.787398 7.223568 9.139926 8.109930 9.847432 9.726961 9.395181 10.905522 10.188118 7.258268 8.280365 6.485864 7.046802 5.197819 4.647438 4.853869 7.932837 6.881142 7.186529 6.989392 5.891754 9.208971 9.185469 9.670101 9.957457 4.236717 3.420585 2.811964 3.806636 2.769358 3.754479 2.151895 3.054637 2.494656 2.157483 3.048328 2.485074 1.100306 0.000000 5.797799 6.760943 6.320511 7.759838 7.455942 9.031529 8.466626 9.869450 9.470614 9.619343 10.875669 10.477379 6.882002 7.796508 6.048817 6.445356 4.972812 4.779361 4.579431 8.532359 7.530695 7.670809 7.855056 6.518732 9.866825 10.008424 10.206003 10.614142 5.190792 4.088639 3.497765 4.315341 3.488955 4.310839 2.172583 2.501925 2.456162 2.167812 2.462971 2.464216 1.098431 1.761653 0.000000 4.228606 5.581129 3.981755 6.124600 5.239733 7.462933 5.900410 7.933638 8.240935 7.261390 9.005665 7.959686 6.381281 7.435278 6.018983 6.885450 4.780392 3.638824 4.925471 5.519531 4.475160 4.950865 4.498934 3.525451 6.741385 6.660426 7.279806 7.487888 2.595110 2.264982 2.961742 3.994498 1.102918 1.756008 2.146000 3.058955 2.498392 3.422888 4.091462 4.250859 2.780522 2.558516 3.761086 0.000000 4.868389 6.129669 5.255977 7.123263 6.603977 8.515951 7.585680 9.286672 9.082679 8.884944 10.361649 9.731231 6.449386 7.513325 5.585725 6.157146 4.184129 3.651401 3.757353 7.467351 6.788917 7.450308 6.861346 5.779133 8.771120 8.752998 9.482647 9.285408 2.564659 2.246867 1.101966 1.750332 2.965116 3.984810 3.453570 4.071124 4.320857 2.145389 3.059187 2.468876 2.828328 2.644470 3.806324 2.839036 0.000000 0.4798206 0.1912437 0.1465439 1 -892.741712210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 1.55D+02 3.42D+00. AX will form 44 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 1.71D+01 4.05D-01. 135 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 4.49D-01 7.60D-02. 135 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 5.13D-03 8.37D-03. 135 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 5.07D-05 6.53D-04. 135 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 3.82D-07 3.64D-05. 135 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 2.61D-09 2.35D-06. 58 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.50D-11 2.09D-07. 3 vectors produced by pass 8 Test12= 4.42D-14 1.00D-09 XBig12= 9.55D-14 1.78D-08. 3 vectors produced by pass 9 Test12= 4.42D-14 1.00D-09 XBig12= 6.00D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1009 with 138 vectors. Isotropic polarizability for W= 0.000000 305.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.269251 -0.246426 -0.244145 -0.235050 -0.222556 0.066671 0.074942 0.076832 0.079634 0.086009 1.346004 1.290416 1.207109 1.345067 1.341195 0.151746 0.426219 0.590735 0.415202 0.113889 8.887927863101D+02 PT119273.400S 2024-02-16T16:32:09.000 -10.27464 -10.26148 -10.25051 -10.24829 -10.24630 -10.24557 -10.23778 -10.23354 -10.22803 -10.21785 -10.20622 -10.20062 -10.19985 -10.19887 -10.16025 -10.15905 -6.67995 -1.15882 -1.01215 -0.91706 -0.89772 -0.83382 -0.82817 -0.81457 -0.78630 -0.77773 -0.76496 -0.74721 -0.71959 -0.69332 -0.67430 -0.66425 -0.63561 -0.60789 -0.60436 -0.58008 -0.56833 -0.56145 -0.54585 -0.52655 -0.52132 -0.50163 -0.49880 -0.49759 -0.48645 -0.47168 -0.47005 -0.46071 -0.44652 -0.44520 -0.43854 -0.43410 -0.42825 -0.41965 -0.40975 -0.40581 -0.39931 -0.39013 -0.38864 -0.38471 -0.37532 -0.36873 -0.35028 -0.34013 -0.33420 -0.33078 -0.32794 -0.30248 -0.27014 -0.26925 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433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 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 O 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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|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 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10459 0.88448 0.24806 0.18401 0.18857 0.76521 0.54685 0.45227 0.47357 0.44684 0.11177 0.05074 0.35781 0.49218 0.05332 0.15857 0.06691 0.00827 0.01427 0.01880 0.03197 0.04210 1.10431 0.88474 0.22149 0.24096 0.18366 0.75074 0.51888 0.53326 0.47069 0.37555 0.18834 0.17185 0.37137 -0.71845 -0.02310 -0.17315 -0.01692 0.00542 0.00920 0.01436 0.01695 0.02829 1.08453 0.90856 0.28284 0.32637 0.35773 0.99743 0.62681 0.69771 0.74524 0.86506 0.36823 0.46913 0.59874 -0.10641 -0.10615 -0.10530 -0.06465 0.00216 0.00294 0.00228 0.00591 0.00398 1.10434 0.88471 0.23503 0.22878 0.17976 0.75448 0.52872 0.52742 0.46112 0.37007 0.17267 0.18611 0.36342 -0.81536 -0.31771 -0.09376 -0.05579 0.00554 0.01402 0.01060 0.02654 0.01916 1.10447 0.88458 0.19294 0.24718 0.19023 0.75707 0.46940 0.54796 0.48017 0.43779 -0.03855 0.16985 0.35481 0.55222 -0.09573 0.37087 -0.00532 0.00940 0.02445 0.01261 0.03677 0.03331 1.10435 0.88474 0.23139 0.23092 0.17988 0.74759 0.52601 0.51647 0.45355 0.46006 0.16929 0.22017 0.37860 0.17570 -0.04493 0.18276 0.04958 0.00437 0.01124 0.00487 0.02178 0.01673 1.10445 0.88479 0.23907 0.21165 0.17857 0.75657 0.54264 0.49949 0.45641 0.37913 0.20363 0.02526 0.33010 0.48929 -0.03282 0.04570 0.10507 0.00750 0.01260 0.02292 0.02547 0.02913 1.10440 0.88475 0.22901 0.23453 0.17474 0.75160 0.51605 0.52714 0.44294 0.43216 0.25216 0.16320 0.37717 0.15487 0.08008 -0.00670 0.01093 0.00381 0.00493 0.01280 0.02114 0.01738 0.27205 0.49960 0.05230 -0.00691 0.00482 0.01377 0.00655 1.10434 0.88476 0.22719 0.23238 0.18291 0.74594 0.51390 0.52424 0.45834 0.45267 0.21716 0.22072 0.40352 -0.42328 -0.11196 -0.00217 0.03736 0.00467 0.00733 0.00786 0.01447 0.02071 0.27314 0.49863 0.03900 -0.05123 0.01311 0.00495 0.00663 0.27376 0.48894 0.05921 -0.01532 0.00987 0.00922 0.00699 1.10436 0.88473 0.23272 0.22808 0.18053 0.74778 0.52225 0.51809 0.45341 0.46583 0.19494 0.21021 0.38026 0.19284 0.04368 0.04870 0.04581 0.00416 0.00840 0.00854 0.01618 0.02205 0.27245 0.50107 0.05948 -0.01103 0.00837 0.00988 0.00684 1.10441 0.88473 0.23406 0.22819 0.17538 0.75168 0.52390 0.51603 0.44256 0.44225 0.16884 0.24767 0.37699 0.04809 0.12241 0.02875 0.00887 0.00509 0.01135 0.00454 0.02027 0.01801 0.27347 0.50016 0.04909 -0.05219 0.00542 0.01284 0.00622 1.10444 0.88469 0.22509 0.23631 0.17285 0.75316 0.51392 0.52636 0.43601 0.46054 0.26569 0.17372 0.38452 -0.18338 0.15931 -0.10867 0.05212 0.00393 0.00423 0.01070 0.02042 0.01995 1.10462 0.88453 0.22828 0.24113 0.15013 0.76461 0.52685 0.55174 0.38817 0.52854 0.20629 0.19496 0.32018 0.13919 -0.22339 -0.02192 -0.03243 0.00445 0.00906 0.01045 0.02389 0.01216 0.27499 0.48582 0.08071 -0.00433 0.01401 0.00448 0.00646 1.09531 0.89604 0.24368 0.23088 0.31979 0.83740 0.57336 0.54961 0.69958 0.70125 0.33596 0.29824 0.59284 -0.34866 -0.12011 -0.06743 -0.02596 0.00394 0.00560 0.00645 0.00899 0.00999 1.10436 0.88489 0.20439 0.22229 0.20998 0.73681 0.49324 0.52361 0.50468 0.50842 0.23910 0.34172 0.29221 0.23131 -0.02054 -0.02931 0.04721 0.02006 0.01159 0.00814 0.01058 0.01407 0.27194 0.48876 0.07176 -0.01346 0.00371 0.00464 0.01225 0.27363 0.48726 0.06063 0.01011 0.00453 0.01120 0.00573 0.27087 0.45647 0.04783 -0.03666 0.01067 0.00920 0.00478 1.10435 0.88492 0.20608 0.20983 0.22104 0.73785 0.49663 0.50265 0.52377 0.48435 0.24389 0.28707 0.33991 0.05543 -0.02680 0.02287 -0.00010 0.00977 0.02012 0.00945 0.01112 0.01660 0.27346 0.48187 0.05826 -0.01286 0.00472 0.01083 0.00593 0.27171 0.48286 0.07210 -0.00034 0.00550 0.00409 0.01117 0.27332 0.47872 0.06597 0.00571 0.00820 0.00497 0.00845 0.25971 0.53832 0.34547 -0.02694 0.00261 0.00323 0.00514 1.13187 0.85510 0.16478 0.16015 0.16653 0.58691 0.36975 0.36788 0.37871 0.12403 0.12314 0.10448 0.17620 0.27236 -0.02164 0.01209 0.09086 0.01947 0.01767 0.02453 0.01873 0.02889 1.10438 0.88493 0.22862 0.20473 0.19835 0.73058 0.54133 0.48583 0.47661 0.50786 0.38043 0.34616 0.28251 0.04422 -0.02763 0.01140 0.01470 0.00594 0.01037 0.01491 0.00635 0.00888 0.27326 0.48843 0.11905 -0.01602 0.00640 0.00863 0.00797 1.10439 0.88491 0.20365 0.21244 0.21550 0.73272 0.48504 0.50175 0.51592 0.49502 0.30619 0.36842 0.31906 -0.01254 -0.01636 -0.03219 -0.07187 0.00983 0.01089 0.00794 0.00893 0.00911 0.27461 0.48502 0.14261 0.03581 0.01166 0.00583 0.00618 1.10437 0.88500 0.20808 0.21282 0.21148 0.73436 0.50554 0.50550 0.50407 0.47518 0.23871 0.32527 0.31378 -0.01676 -0.04884 0.01601 -0.00403 0.01116 0.01082 0.01630 0.01156 0.01165 0.27395 0.48525 0.08816 -0.00074 0.00617 0.00996 0.00505 0.27522 0.49488 0.08695 -0.01847 0.00455 0.00776 0.00900 1.10437 0.88499 0.21132 0.20883 0.21185 0.73489 0.50135 0.50041 0.51397 0.47135 0.32943 0.29620 0.23517 -0.08369 0.03440 -0.06115 -0.02232 0.01382 0.00988 0.01526 0.01354 0.00868 0.27514 0.48458 0.11568 0.01628 0.00626 0.00995 0.00555 0.27522 0.49482 0.09129 -0.01991 0.01121 0.00506 0.00506 1.10436 0.88500 0.21067 0.21162 0.21149 0.73720 0.50687 0.50740 0.50654 0.46289 0.27185 0.29588 0.28649 0.25422 0.00023 -0.00138 0.03078 0.00978 0.01432 0.01208 0.01041 0.01313 0.27387 0.48950 0.08505 0.01039 0.00586 0.00988 0.00540 0.27496 0.49475 0.08257 -0.00940 0.00669 0.00552 0.00925 0.27274 0.49368 0.10838 -0.00303 0.00591 0.01020 0.00646 0.27283 0.49015 0.10365 -0.01603 0.00752 0.00938 0.00572 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C O C C C C C H C H H C H C H C C H N C H H H C H H H H B C H C H C H H C H H C H H H H -0.701154 0.841566 0.036839 1.210133 -0.736488 -0.525127 -0.516643 -0.389087 0.157811 0.276951 0.215765 0.167331 -0.513552 0.152941 -0.364063 0.204990 -0.115924 -0.011497 0.137846 0.153248 -0.558820 0.160403 0.146903 0.236848 -0.360793 0.177783 0.152917 0.154674 -0.127530 -0.172480 -0.461482 0.112289 -0.258742 0.038275 -0.232026 0.132195 0.140115 -0.132543 0.086569 0.137242 -0.541830 0.120041 0.135672 0.105659 0.126774 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 25 30 31 33 35 38 41 C C O C C C C C C C C C C N C C B C C C C C -0.701154 0.841566 0.036839 1.210133 -0.736488 -0.367316 -0.516643 -0.173322 0.444282 -0.360611 -0.159073 0.021923 -0.011497 0.153248 -0.014665 0.124580 -0.300010 -0.222419 -0.114808 0.040285 0.091268 -0.286117 -1.00000 371.593 -19.598 339.698 -21.051 1.639 204.277 316.328 -7.303 318.388 -20.472 -6.641 211.089 -14.3640 -0.0005 -0.0003 0.0001 3.0803 20.2271 43.2229 52.5345 71.7404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7268 52.1853 71.4826 80.0616 93.7295 111.1472 155.4098 160.9036 185.6970 206.2780 223.9720 238.7736 276.9089 289.4720 309.2326 313.7823 333.6849 347.7152 367.6057 384.8257 402.8994 419.6319 438.1330 467.7384 499.5062 534.5591 568.6775 572.2619 591.7682 596.1234 618.1091 631.7208 672.7126 701.3485 721.3522 729.0909 750.4059 767.2846 772.2182 784.1840 808.8269 813.9325 836.0595 846.2057 860.3840 881.6314 885.6902 897.9129 912.8955 923.9495 950.7812 973.1909 975.3005 984.4002 998.9612 1016.5910 1030.8654 1062.2980 1072.5175 1087.1500 1091.4391 1100.3194 1103.5250 1108.1599 1127.4428 1157.9206 1167.7962 1172.0681 1177.4358 1188.8915 1213.6685 1233.1719 1243.9238 1246.0577 1260.4727 1266.4230 1289.6032 1297.2246 1307.0317 1319.1859 1337.5273 1346.6618 1359.2221 1373.1924 1376.3331 1387.2789 1394.8080 1430.3252 1454.4648 1457.6088 1469.0515 1476.7693 1485.4975 1489.3270 1490.5886 1498.3027 1503.0241 1503.6174 1515.3483 1523.8132 1527.3253 1552.3295 1636.9186 1647.1625 1664.7158 1681.1279 2229.8620 2952.0148 2962.9649 2967.8201 2969.8072 2977.4660 2984.4183 2996.0388 3004.2692 3015.6646 3025.8504 3037.3213 3043.9176 3084.4061 3097.7601 3131.1035 3162.8327 3181.8213 3183.5914 3187.5896 3195.6328 3204.3273 3224.3015 4.1721 3.2872 3.4761 3.7762 3.5087 3.8341 3.3211 2.9376 2.9780 2.7109 1.5756 2.0484 3.9219 1.7605 2.9741 2.3531 2.7808 3.4364 2.0792 2.5891 2.9612 3.2353 3.6760 2.4340 2.4877 3.2271 4.2458 3.9632 4.2742 5.6410 5.2581 4.1276 3.3782 5.5369 2.8264 1.9939 1.5036 3.0542 1.9077 2.0193 3.6277 1.6891 2.4053 1.9623 4.1591 4.8411 1.4915 1.4385 2.1166 2.0129 1.6029 1.3117 1.5666 1.5862 1.5940 2.7697 1.7463 1.8802 1.1430 1.9174 1.4850 1.7597 1.8096 2.0425 1.2680 2.3568 1.4193 1.4655 1.4371 1.3471 3.6807 2.1532 1.5550 1.6194 2.6401 1.9383 1.2469 1.4506 2.9933 1.2362 2.2395 5.6430 1.3595 1.5487 1.5192 3.6898 4.1323 2.9476 1.1707 1.0918 2.2771 1.0924 1.2468 1.0852 1.0954 1.0580 1.1259 1.1118 1.1194 1.3829 1.8712 2.8922 6.7825 7.5873 6.8420 8.5277 1.0856 1.0582 1.0669 1.0631 1.0577 1.0631 1.0627 1.0708 1.0960 1.0934 1.0971 1.0912 1.0966 1.0742 1.0826 1.1039 1.0855 1.0868 1.0902 1.0971 1.0960 1.0947 1.0916 0.0045 0.0053 0.0105 0.0143 0.0182 0.0279 0.0473 0.0448 0.0605 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