Gaussian 16 GINC-IRENE5125 PENASFRA me_dibenzofuran_h2 ES64L-G16RevC.02 16-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 232.98829999999992 0 1 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;s20;/rC:2.11,2.1627,.1872;1.9198,2.5401,-1.1464;1.6248,3.1197,1.0325;1.2681,3.8351,-1.1053;1.1247,4.126,.2485;.7793,4.7162,-2.0712;.5092,5.2881,.7361;.1593,5.8678,-1.6225;.8742,4.5008,-3.1286;.0323,6.1509,-.2563;-.2364,6.5803,-2.3376;-.4524,7.0743,.0324;2.3417,1.6893,-2.1633;2.2103,1.9611,-3.2048;2.9309,.4832,-1.81;3.2683,-.198,-2.5825;3.0875,.1328,-.4671;2.6932,.9601,.5967;3.5488,-.8217,-.2381;2.9509,.5529,2.0917;.3481,5.5111,2.1084;4.1624,1.1562,2.8951;3.932,2.2029,3.1365;4.3596,.6332,3.8347;5.0822,1.193,2.3033;2.0216,-.4972,2.8076;2.5678,-1.4513,2.8476;1.8548,-.217,3.8532;1.0546,-.6898,2.3382;1.1132,6.6126,2.6831;.6975,7.59,2.3925;1.0839,6.5345,3.7719;2.1529,6.5637,2.3695;-1.0053,5.4521,2.6236;-.9609,5.4664,3.7142;-1.6293,6.3002,2.2974;-1.4882,4.5225,2.317;.7776,4.704,2.5136;2.5538,1.652,2.2555; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_dibenzofuran_h2.log nprocshared=128 mem=30GB chk=me_dibenzofuran_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_dibenzofuran_h2 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 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 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 39 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3989 1.3659 1.3979 1.4503 1.3914 1.3703 1.3921 1.3958 1.4025 1.3827 1.0833 1.3989 1.3996 1.401 1.0842 1.0821 1.0843 1.3881 1.0839 1.3966 1.4041 1.0846 1.5708 1.5739 1.5744 1.18 1.4591 1.4493 1.0 1.0987 1.0932 1.0943 1.1001 1.0953 1.092 1.1012 1.092 1.087 1.0915 1.1024 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.653 124.6128 124.7236 105.9605 119.3805 134.6584 106.8614 105.0956 134.5436 120.3266 111.4279 124.731 123.8169 117.2734 121.2849 121.4392 114.4546 121.5664 123.9232 121.6962 119.7995 118.503 122.4288 119.322 118.2491 120.7981 118.2896 120.9121 119.7902 120.6879 119.5209 123.3095 118.1355 118.5505 113.7095 124.768 121.4873 120.8465 120.5853 80.5314 118.5503 80.2808 111.0699 116.4928 116.7135 102.6659 112.3607 102.9698 102.9533 108.4132 113.213 112.575 107.739 105.2553 109.224 107.5726 110.6882 116.4121 105.2418 107.6032 108.6948 111.6029 108.9452 110.7332 108.4461 108.9598 108.0601 108.4633 113.0863 110.3646 107.9691 108.0476 108.7634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 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 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 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 0.1509 -179.5951 179.0151 -0.7309 -0.3477 -179.2104 0.0522 177.9134 178.7591 -3.3797 0.1021 -177.6775 179.7909 2.0113 -179.6819 0.504 0.6615 -179.1527 0.4209 178.6864 -0.324 -178.6082 177.8427 -0.4415 177.5301 -1.8986 0.014 -179.4148 -177.7311 -0.3476 0.3254 177.7089 0.4963 -179.9372 179.9241 -0.5094 0.198 -179.6844 -177.1154 3.0023 113.0676 -110.3226 1.4112 -69.803 66.8069 178.5407 -0.6235 179.2601 179.8046 -0.3118 179.9869 0.3563 0.1729 -179.4576 -1.0945 179.6992 179.274 0.0676 0.8561 -177.0837 -179.9407 2.1196 -77.5953 103.9634 -4.9901 100.1083 -78.3331 172.7135 73.2935 -167.2222 -42.7299 -108.234 11.2502 135.7425 0.5525 120.0368 -115.4709 103.1875 -142.3333 -17.5755 -75.2891 39.1901 163.9479 -165.4988 -51.0196 73.7382 73.375 -166.9068 -48.1951 -65.0551 54.6631 173.3748 -175.1435 -55.4253 63.2863 170.0918 -70.1804 51.9061 -51.5763 68.1516 -169.762 58.5225 178.2504 -59.6632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 25 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00278 0.00293 0.00540 0.00997 0.01364 0.01565 0.01664 0.01919 0.01946 0.02005 0.02081 0.02091 0.02106 0.02136 0.02178 0.02184 0.02194 0.02206 0.02208 0.02236 0.02244 0.02336 0.02921 0.03452 0.04036 0.04627 0.04942 0.05107 0.05303 0.05337 0.05406 0.06316 0.06343 0.06404 0.06423 0.06445 0.06569 0.12523 0.14398 0.15138 0.15582 0.15893 0.15987 0.15998 0.16000 0.16000 0.16003 0.16005 0.16006 0.16009 0.16022 0.16039 0.16077 0.16140 0.16346 0.16610 0.17502 0.17966 0.19074 0.21451 0.22063 0.22353 0.22794 0.24059 0.24370 0.24880 0.24933 0.25152 0.25175 0.25506 0.25608 0.26397 0.29700 0.33404 0.33529 0.33706 0.34018 0.34400 0.34421 0.34572 0.34605 0.34639 0.34651 0.34761 0.35160 0.35476 0.35494 0.35518 0.35537 0.35605 0.35765 0.36686 0.36828 0.37871 0.38108 0.41360 0.42057 0.43300 0.43914 0.44483 0.45516 0.45692 0.46063 0.46208 0.46730 0.47302 0.47632 0.47939 0.48865 0.50015 -3.02752432e-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 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 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 2.64417 2.64742 2.62250 2.74399 2.63811 2.52908 2.64245 2.62987 2.60196 2.63466 2.04749 2.61924 2.77941 2.63973 2.04646 2.04806 2.04829 2.61887 2.05076 2.65443 2.64819 2.05199 3.09334 3.11294 3.08969 2.35157 2.82420 2.82592 1.93971 2.07817 2.07725 2.07995 2.08181 2.07582 2.07785 2.05628 2.05716 2.05548 2.05743 2.05603 2.05561 1.91947 2.22380 2.13991 1.85723 2.07167 2.35428 1.84977 1.81667 2.40390 2.06261 1.98165 2.16074 2.14079 2.08115 2.10746 2.09458 2.08264 2.03001 2.17052 2.12605 2.08571 2.07142 2.07312 2.11561 2.09445 2.11935 2.04119 2.12265 2.08280 2.12122 2.07917 2.16603 2.05888 2.05828 1.94244 2.13839 2.20208 1.89989 1.94871 1.86203 1.93215 1.90239 1.91686 1.96790 1.96259 1.82695 1.96105 1.86842 1.86605 1.98089 1.94161 1.94487 1.86717 1.86110 1.86166 1.96089 1.93633 1.98019 1.85396 1.86338 1.86146 1.89523 1.89348 1.88996 1.92659 1.92642 1.93110 1.89511 1.89355 1.88874 1.92841 1.93081 1.92611 0.00277 -3.13635 3.13996 0.00085 -0.00233 -3.13978 -0.00520 3.11273 3.13149 -0.03377 -0.00208 3.14078 3.13644 -0.00388 -3.14042 0.00324 0.00454 -3.13500 0.00095 3.14124 0.00071 -3.13960 3.14134 0.00103 3.14071 -0.00149 0.00051 3.14150 3.14159 -0.00515 -0.00142 3.13503 -0.00166 3.14062 3.14053 -0.00037 0.00026 -3.14066 -3.13575 0.00652 2.05396 -1.99018 0.02917 -1.09307 1.14598 -3.11786 0.00128 -3.14098 -3.14100 -0.00007 3.13884 -0.00254 -0.00069 3.14112 -0.00235 3.13791 3.13946 -0.00347 0.00583 -3.11104 -3.13443 0.03189 -1.16916 2.97572 0.88133 1.94511 -0.19319 -2.28758 0.99169 3.09849 -1.10962 3.13995 -1.03643 1.03864 -1.03303 1.07378 -3.13433 1.11543 -3.09536 -1.00030 -1.00429 1.06810 -3.12002 -3.10591 -1.03351 1.06155 1.16643 -3.02239 -0.92568 -1.07342 1.02094 3.11766 -3.11690 -1.02254 1.07417 3.05657 -1.13011 0.95996 -0.98398 1.11252 -3.08059 1.06092 -3.12576 -1.03569 0.00000 0.00001 0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -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 0.00001 -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 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 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0.00003 -0.00004 -0.00007 0.00002 -0.00020 -0.00011 -0.00011 -0.00011 -0.00009 0.00003 0.00003 0.00004 -0.00006 -0.00015 0.00001 -0.00008 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00007 0.00000 -0.00007 0.00003 -0.00016 0.00009 -0.00009 -0.00006 -0.00013 -0.00017 0.00014 0.00007 0.00003 0.00002 -0.00004 -0.00006 0.00011 0.00006 0.00003 0.00012 0.00006 0.00004 0.00008 0.00006 0.00014 -0.00010 -0.00011 -0.00003 0.00001 -0.00000 0.00008 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00009 -0.00000 -0.00004 -0.00002 -0.00007 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00006 -0.00000 -0.00004 -0.00000 0.00001 -0.00001 0.00006 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00003 0.00006 -0.00001 -0.00006 -0.00002 -0.00006 0.00007 -0.00010 0.00003 -0.00009 -0.00004 -0.00001 0.00004 0.00003 0.00007 -0.00006 -0.00002 -0.00001 0.00012 0.00007 -0.00006 0.00002 -0.00010 -0.00004 0.00001 0.00002 0.00007 -0.00002 0.00009 0.00012 0.00023 0.00004 -0.00000 -0.00000 -0.00005 -0.00005 0.00004 -0.00017 -0.00008 -0.00034 -0.00032 -0.00033 -0.00023 -0.00021 -0.00022 -0.00003 -0.00012 0.00002 -0.00007 -0.00004 -0.00006 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00008 -0.00006 0.00008 -0.00006 -0.00020 -0.00024 -0.00026 -0.00004 -0.00008 -0.00011 0.00025 0.00022 0.00019 0.00030 0.00027 0.00024 0.00030 0.00026 0.00024 0.00017 0.00018 0.00019 0.00007 0.00007 0.00009 0.00015 0.00015 0.00016 0.00051 0.00049 0.00049 0.00048 0.00046 0.00046 0.00050 0.00048 0.00047 0.00029 0.00028 0.00028 0.00030 0.00029 0.00029 0.00029 0.00029 0.00029 2.64418 2.64743 2.62254 2.74398 2.63811 2.52907 2.64244 2.62987 2.60197 2.63465 2.04749 2.61924 2.77941 2.63974 2.04646 2.04806 2.04829 2.61885 2.05076 2.65443 2.64819 2.05198 3.09337 3.11293 3.08971 2.35154 2.82420 2.82590 1.93971 2.07813 2.07726 2.07994 2.08182 2.07581 2.07785 2.05628 2.05716 2.05547 2.05743 2.05603 2.05561 1.91944 2.22379 2.13995 1.85724 2.07168 2.35426 1.84978 1.81667 2.40390 2.06262 1.98165 2.16074 2.14080 2.08115 2.10746 2.09458 2.08264 2.03001 2.17053 2.12605 2.08571 2.07143 2.07313 2.11561 2.09445 2.11935 2.04120 2.12263 2.08280 2.12121 2.07918 2.16605 2.05885 2.05828 1.94243 2.13842 2.20206 1.89998 1.94871 1.86199 1.93213 1.90232 1.91690 1.96789 1.96262 1.82694 1.96105 1.86842 1.86603 1.98098 1.94154 1.94486 1.86713 1.86110 1.86168 1.96088 1.93638 1.98019 1.85394 1.86337 1.86144 1.89523 1.89350 1.88997 1.92657 1.92644 1.93108 1.89512 1.89355 1.88875 1.92840 1.93080 1.92610 0.00286 -3.13632 3.14002 0.00084 -0.00239 -3.13980 -0.00526 3.11280 3.13139 -0.03374 -0.00217 3.14074 3.13644 -0.00383 -3.14038 0.00331 0.00447 -3.13502 0.00094 3.14137 0.00078 -3.13966 3.14136 0.00092 3.14067 -0.00148 0.00053 3.14156 3.14157 -0.00506 -0.00130 3.13526 -0.00162 3.14062 3.14053 -0.00042 0.00020 -3.14062 -3.13592 0.00644 2.05362 -1.99050 0.02884 -1.09330 1.14577 -3.11808 0.00125 -3.14110 -3.14098 -0.00015 3.13879 -0.00260 -0.00069 3.14110 -0.00238 3.13789 3.13942 -0.00350 0.00591 -3.11110 -3.13435 0.03182 -1.16936 2.97548 0.88107 1.94507 -0.19327 -2.28769 0.99194 3.09871 -1.10942 3.14025 -1.03617 1.03888 -1.03273 1.07404 -3.13409 1.11560 -3.09519 -1.00011 -1.00422 1.06818 -3.11993 -3.10576 -1.03337 1.06171 1.16695 -3.02190 -0.92519 -1.07293 1.02140 3.11812 -3.11641 -1.02207 1.07465 3.05685 -1.12983 0.96024 -0.98369 1.11282 -3.08030 1.06121 -3.12547 -1.03540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001331 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.489641e-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 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 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 39 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3992 1.401 1.3878 1.4521 1.396 1.3383 1.3983 1.3917 1.3769 1.3942 1.0835 1.386 1.4708 1.3969 1.0829 1.0838 1.0839 1.3858 1.0852 1.4047 1.4014 1.0859 1.6369 1.6473 1.635 1.2444 1.4945 1.4954 1.0265 1.0997 1.0992 1.1007 1.1016 1.0985 1.0996 1.0881 1.0886 1.0877 1.0887 1.088 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 109.9773 127.4144 122.6078 106.4112 118.6982 134.8904 105.9838 104.0874 137.7335 118.179 113.5401 123.8014 122.6585 119.241 120.7484 120.0106 119.3266 116.3113 124.3614 121.8135 119.5026 118.6839 118.7812 121.2155 120.0033 121.4296 116.9517 121.6187 119.3356 121.5367 119.1277 124.1043 117.965 117.9307 111.2937 122.5207 126.1699 108.8556 111.6529 106.6867 110.7041 108.9992 109.8277 112.7522 112.4482 104.6763 112.3598 107.0527 106.9166 113.4968 111.2458 111.4326 106.9809 106.6333 106.6653 112.3509 110.9434 113.4566 106.2241 106.7638 106.654 108.589 108.4884 108.2865 110.3857 110.3758 110.6438 108.5815 108.4923 108.2168 110.4897 110.6274 110.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 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 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 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 0.1585 -179.6994 179.9066 0.0487 -0.1335 -179.896 -0.2977 178.3461 179.4211 -1.935 -0.1191 179.9537 179.705 -0.2223 -179.9326 0.1854 0.2598 -179.6222 0.0545 179.98 0.0408 -179.8857 179.9853 0.0588 179.9492 -0.0856 0.0293 179.9945 179.9997 -0.2951 -0.0814 179.6238 -0.0953 179.9443 179.9392 -0.0212 0.0148 -179.9468 -179.6651 0.3734 117.6833 -114.0288 1.6714 -62.6281 65.6598 -178.64 0.0731 -179.9649 -179.9662 -0.0042 179.8421 -0.1455 -0.0397 179.9727 -0.1349 179.7889 179.8775 -0.1987 0.3342 -178.2492 -179.5896 1.8269 -66.988 170.4962 50.4966 111.4467 -11.0691 -131.0687 56.8195 177.5306 -63.5765 179.9058 -59.3832 59.5097 -59.188 61.5231 -179.584 63.9094 -177.3512 -57.3129 -57.5417 61.1977 -178.764 -177.9554 -59.216 60.8223 66.8317 -173.1704 -53.0373 -61.5024 58.4955 178.6287 -178.5854 -58.5875 61.5457 175.1283 -64.7506 55.0016 -56.3781 63.743 -176.5048 60.7861 -179.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 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 0 232.98829999999992 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|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 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10463 0.88443 0.19143 0.21243 0.21437 0.76774 0.47681 0.49639 0.49452 0.45763 0.33135 0.08243 0.12188 0.29583 0.03142 -0.07026 0.49628 0.02199 0.01770 0.03901 0.01692 0.01726 1.10431 0.88476 0.19017 0.21700 0.23817 0.75035 0.48121 0.50975 0.53466 0.36482 0.35322 0.19759 0.17672 -0.92487 -0.09128 -0.07871 -0.01907 0.02108 0.01315 0.01761 0.01104 0.01116 1.08452 0.90856 0.34938 0.28207 0.33698 0.99510 0.73230 0.62449 0.71461 0.86977 0.57219 0.39030 0.48703 -0.12378 -0.06932 -0.10187 -0.10851 0.00284 0.00301 0.00685 0.00229 0.00227 1.10436 0.88467 0.18331 0.22545 0.23335 0.75716 0.46637 0.52253 0.52834 0.38802 0.34451 0.23490 0.15840 -0.79594 -0.07332 -0.07202 -0.06231 0.02158 0.01072 0.01845 0.01300 0.01275 1.10444 0.88452 0.18928 0.21443 0.23267 0.76161 0.47597 0.49644 0.52657 0.39738 0.28731 0.03147 0.09574 0.39037 0.11506 0.11250 0.27892 0.02567 0.02082 0.03567 0.02106 0.02134 1.10442 0.88469 0.17678 0.22500 0.23452 0.75529 0.44455 0.51751 0.52719 0.46618 0.32182 0.17745 0.22870 0.26238 -0.00770 -0.11185 0.20204 0.01674 0.00661 0.01613 0.00973 0.00975 1.10434 0.88469 0.21371 0.24213 0.18501 0.74485 0.52022 0.54182 0.45517 0.40815 0.38118 0.25091 0.01800 0.16139 -0.11705 -0.19590 0.32794 0.03036 0.01088 0.01951 0.01205 0.01205 1.10440 0.88476 0.18166 0.22585 0.23031 0.75203 0.45480 0.51579 0.52154 0.44622 0.34716 0.23939 0.20190 0.14632 0.00142 0.00675 0.03052 0.01377 0.00985 0.01988 0.00729 0.00701 0.27082 0.49374 0.02336 -0.01441 0.00550 0.00461 0.01475 1.10436 0.88470 0.18390 0.22232 0.23514 0.75047 0.45755 0.50789 0.53034 0.45499 0.35421 0.24665 0.15937 0.01733 0.04109 0.05460 0.06444 0.01304 0.01335 0.01907 0.00592 0.00623 0.27170 0.49057 0.01238 -0.05198 0.00648 0.00946 0.00893 0.27059 0.49088 0.03079 -0.02763 0.00753 0.01310 0.00501 1.10437 0.88473 0.18469 0.22732 0.22868 0.74924 0.45973 0.51945 0.51552 0.46270 0.34734 0.19060 0.22774 0.08242 0.03854 -0.03047 0.13756 0.01590 0.00642 0.01743 0.00961 0.00969 0.27181 0.49827 0.04474 -0.01996 0.00613 0.00498 0.01405 1.10442 0.88472 0.17821 0.22437 0.23427 0.75388 0.44568 0.51035 0.52760 0.44325 0.35489 0.22114 0.20713 0.22479 0.03186 0.07617 0.01436 0.01302 0.00996 0.02091 0.00730 0.00757 0.27287 0.49626 0.03363 -0.04917 0.00664 0.00901 0.00880 1.10446 0.88470 0.17514 0.22331 0.23408 0.75581 0.43830 0.51314 0.52598 0.46970 0.36369 0.29108 0.15198 -0.19968 0.02987 0.01472 -0.14733 0.02027 0.01072 0.01578 0.00633 0.00602 1.10461 0.88455 0.15585 0.21088 0.25420 0.76736 0.39849 0.49212 0.57961 0.51715 0.29448 0.18011 0.22362 0.20812 -0.09113 -0.17605 -0.06636 0.01267 0.01268 0.01800 0.00889 0.00849 0.27354 0.48479 0.05399 -0.02385 0.00672 0.01273 0.00508 1.13187 0.85533 0.16457 0.17073 0.15352 0.58588 0.38129 0.38272 0.36038 0.16312 0.16952 0.11993 0.09070 0.14291 0.06186 -0.02232 0.01649 0.03146 0.01568 0.01838 0.02541 0.02158 1.09542 0.89598 0.25787 0.26839 0.25776 0.85783 0.60779 0.61840 0.60756 0.68317 0.38872 0.43401 0.38018 -0.37543 -0.05637 0.00574 0.03624 0.00874 0.00840 0.00675 0.00747 0.00752 1.10437 0.88491 0.21555 0.21120 0.20847 0.73353 0.50846 0.49819 0.49048 0.51377 0.39012 0.35073 0.35992 0.08572 0.00016 -0.01385 0.02852 0.01312 0.00444 0.00143 0.01405 0.00228 0.27213 0.49144 0.13270 -0.00157 0.00638 0.01164 0.00565 0.27084 0.49086 0.10414 0.00721 0.00581 0.00571 0.01185 0.27052 0.48896 0.09913 -0.00874 0.01109 0.00586 0.00633 1.10434 0.88491 0.20403 0.22825 0.20551 0.73093 0.48278 0.53691 0.48387 0.52140 0.33828 0.40603 0.36568 0.07159 -0.00524 -0.03849 0.04389 0.01014 0.00407 0.00560 0.00536 0.00982 0.27059 0.49081 0.10825 -0.00709 0.01056 0.00680 0.00602 0.27080 0.48942 0.09662 -0.00472 0.00527 0.00661 0.01169 0.27104 0.48799 0.10710 -0.00006 0.00817 0.00893 0.00627 1.10439 0.88480 0.21444 0.19516 0.22631 0.74172 0.51373 0.47918 0.53558 0.53900 0.28220 0.21573 0.31702 0.08983 -0.01951 -0.03715 0.03792 0.01445 0.00649 0.00854 0.01176 0.01391 0.27104 0.46760 0.01066 0.00180 0.00504 0.01117 0.00559 0.27027 0.46936 0.01102 0.00260 0.00418 0.00368 0.01397 0.26928 0.46819 -0.00771 0.01006 0.01297 0.00367 0.00522 1.10440 0.88480 0.17028 0.23593 0.22949 0.74229 0.43275 0.55369 0.54150 0.53565 0.13655 0.35301 0.32576 0.09457 -0.04389 -0.01449 0.04642 0.01458 0.00888 0.00542 0.01538 0.01087 0.27023 0.47017 0.01204 0.00370 0.00291 0.00496 0.01398 0.27103 0.46748 0.00727 -0.00121 0.00484 0.01104 0.00593 0.26921 0.46757 -0.00511 0.00089 0.00572 0.01058 0.00555 0.26166 0.36769 -0.08352 -0.04175 0.00905 0.02014 0.00920 0.25997 0.53324 0.38113 -0.00585 0.00577 0.00221 0.00265 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H H -0.702199 1.037170 0.038932 0.895729 -0.719223 -0.467924 -0.211419 -0.348625 0.201627 -0.326973 0.252471 0.209733 -0.389207 0.179971 -0.495838 0.221954 0.111924 0.001659 0.186999 -0.041004 -0.002151 -0.605582 0.081641 0.103577 0.126850 -0.599676 0.114073 0.124305 0.110565 -0.375516 0.227108 0.224921 0.238325 -0.383832 0.221996 0.233627 0.245600 0.457534 -0.179120 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.318919 -0.316207 -0.300195 -0.297818 -0.274972 0.003595 0.022495 0.037647 0.040385 0.044624 1.313813 1.290014 1.205990 1.123143 1.152326 1.317257 0.194164 0.207408 1.223083 0.204762 7.730788679754D+02 -8.2856 18.9020 -0.9943 20.6622 -141.6465 9.5584 -109.7279 -4.0920 -22.0998 41.2644 -61.0411 90.1637 -29.1226 -4.0920 -22.0998 41.2644 -660.5125 -234.7137 -220.5903 -181.5514 -368.9559 -122.5780 -237.4775 -198.8870 193.5904 0.5021 -3346.2264 -5430.6602 -2549.4933 -973.6397 -626.3364 -705.6891 1157.8293 -607.8566 -235.8438 -2264.0396 -1122.7224 -1295.5279 -132.7300 -65.8247 -270.2947 0 -776.4719369 9.121E-9 5.161E-6 -45.3825859,67.034506,-21.6519201,-3.0422714,-16.4306311,30.6790727 C01 [X(C16H20B1N1O1)] -3.2597905 7.4366349 -0.391182 -0.000000373 0.000004811 -0.000002494 -0.000013236 -0.000000827 0.000006587 -0.000011025 0.000011824 -0.000007186 0.000007033 -0.000001267 0.000000542 -0.000004415 -0.000008855 0.000001675 -0.000001189 0.000004116 0.000000219 0.000002196 0.000004872 0.000002129 0.000000462 -0.000003699 -0.000003306 -0.000005865 -0.000001497 -0.000000162 -0.000002720 -0.000001254 0.000001368 -0.000000742 -0.000000630 -0.000001110 0.000004503 0.000000778 -0.000000279 0.000000606 -0.000006437 0.000000105 -0.000006967 -0.000004136 -0.000000263 -0.000009150 -0.000000663 -0.000004008 -0.000007810 -0.000003359 0.000000390 -0.000008028 0.000001889 0.000005447 0.000003720 -0.000013997 -0.000005594 -0.000007160 -0.000001699 -0.000002903 0.000000674 -0.000006580 0.000007190 0.000002174 0.000004466 0.000001084 -0.000000680 0.000009349 -0.000014486 0.000009817 -0.000011301 0.000006505 -0.000001359 -0.000001219 0.000003392 -0.000004922 0.000000902 -0.000001428 -0.000002477 0.000003886 0.000007131 0.000000787 -0.000003217 0.000000111 -0.000000103 -0.000005321 -0.000003117 -0.000003053 0.000000512 0.000002402 0.000007336 -0.000003614 -0.000004145 0.000004649 0.000001776 0.000001259 0.000011323 0.000003486 -0.000001729 0.000004626 0.000001881 -0.000002829 0.000012508 0.000004329 -0.000000655 0.000004157 0.000005627 0.000002969 0.000005137 0.000003220 0.000000923 0.000002613 0.000003493 0.000005044 -0.000000033 0.000000697 0.000000017 0.000006986 0.000007659 -0.000000796 232.98829999999992 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;s20;/rC:1.9042,2.1244,.2147;1.7951,2.5078,-1.1266;1.4449,3.1545,1.0458;1.2413,3.8502,-1.1258;1.0668,4.1456,.2298;.8783,4.815,-2.0607;.5525,5.3451,.6687;.359,6.0308,-1.618;.9958,4.6301,-3.1218;.1903,6.3086,-.2595;.076,6.785,-2.3418;-.2168,7.2635,.0519;2.1987,1.6091,-2.1156;2.1345,1.8605,-3.168;2.6819,.382,-1.69;3.004,-.3471,-2.4265;2.7649,.0582,-.3257;2.3812,.9195,.7111;3.1493,-.9212,-.0572;2.4932,.6109,2.3147;.4213,5.5043,2.1249;3.6406,1.5962,2.9676;3.4481,2.6656,2.7983;3.7178,1.452,4.0546;4.6368,1.3854,2.5497;2.847,-.959,2.6038;3.8364,-1.2444,2.2124;2.8731,-1.1634,3.6827;2.1196,-1.659,2.1679;1.2584,6.6197,2.6621;.8676,7.5612,2.2815;1.205,6.5988,3.7492;2.282,6.4709,2.3256;-1.0054,5.6022,2.5624;-1.0335,5.6305,3.6504;-1.4322,6.5125,2.1466;-1.5365,4.7299,2.1879;.7946,4.6321,2.5166;1.3873,.8926,2.8109; Gaussian 16 GINC-IRENE5125 PENASFRA me_dibenzofuran_h2 ES64L-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 0 232.98829999999992 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;s20;/rC:1.9042,2.1244,.2147;1.7951,2.5078,-1.1266;1.4449,3.1545,1.0458;1.2413,3.8502,-1.1258;1.0668,4.1456,.2298;.8783,4.815,-2.0607;.5525,5.3451,.6687;.359,6.0308,-1.618;.9958,4.6301,-3.1218;.1903,6.3086,-.2595;.076,6.785,-2.3418;-.2168,7.2635,.0519;2.1987,1.6091,-2.1156;2.1345,1.8605,-3.168;2.6819,.382,-1.69;3.004,-.3471,-2.4265;2.7649,.0582,-.3257;2.3812,.9195,.7111;3.1493,-.9212,-.0572;2.4932,.6109,2.3147;.4213,5.5043,2.1249;3.6406,1.5962,2.9676;3.4481,2.6656,2.7983;3.7178,1.452,4.0546;4.6368,1.3854,2.5497;2.847,-.959,2.6038;3.8364,-1.2444,2.2124;2.8731,-1.1634,3.6827;2.1196,-1.659,2.1679;1.2584,6.6197,2.6621;.8676,7.5612,2.2815;1.205,6.5988,3.7492;2.282,6.4709,2.3256;-1.0054,5.6022,2.5624;-1.0335,5.6305,3.6504;-1.4322,6.5125,2.1466;-1.5365,4.7299,2.1879;.7946,4.6321,2.5166;1.3873,.8926,2.8109; me_dibenzofuran_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 39 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3992 1.401 1.3878 1.4521 1.396 1.3383 1.3983 1.3917 1.3769 1.3942 1.0835 1.386 1.4708 1.3969 1.0829 1.0838 1.0839 1.3858 1.0852 1.4047 1.4014 1.0859 1.6369 1.6473 1.635 1.2444 1.4945 1.4954 1.0265 1.0997 1.0992 1.1007 1.1016 1.0985 1.0996 1.0881 1.0886 1.0877 1.0887 1.088 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 109.9773 127.4144 122.6078 106.4112 118.6982 134.8904 105.9838 104.0874 137.7335 118.179 113.5401 123.8014 122.6585 119.241 120.7484 120.0106 119.3266 116.3113 124.3614 121.8135 119.5026 118.6839 118.7812 121.2155 120.0033 121.4296 116.9517 121.6187 119.3356 121.5367 119.1277 124.1043 117.965 117.9307 111.2937 122.5207 126.1699 108.8556 111.6529 106.6867 110.7041 108.9992 109.8277 112.7522 112.4482 104.6763 112.3598 107.0527 106.9166 113.4968 111.2458 111.4326 106.9809 106.6333 106.6653 112.3509 110.9434 113.4566 106.2241 106.7638 106.654 108.589 108.4884 108.2865 110.3857 110.3758 110.6438 108.5815 108.4923 108.2168 110.4897 110.6274 110.358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 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 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 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 0.1585 -179.6994 179.9066 0.0487 -0.1335 -179.896 -0.2977 178.3461 179.4211 -1.935 -0.1191 179.9537 179.705 -0.2223 -179.9326 0.1854 0.2598 -179.6222 0.0545 179.98 0.0408 -179.8857 179.9853 0.0588 179.9492 -0.0856 0.0293 179.9945 179.9997 -0.2951 -0.0814 179.6238 -0.0953 179.9443 179.9392 -0.0212 0.0148 -179.9468 -179.6651 0.3734 117.6833 -114.0288 1.6714 -62.6281 65.6598 -178.64 0.0731 -179.9649 -179.9662 -0.0042 179.8421 -0.1455 -0.0397 179.9727 -0.1349 179.7889 179.8775 -0.1987 0.3342 -178.2492 -179.5896 1.8269 -66.988 170.4962 50.4966 111.4467 -11.0691 -131.0687 56.8195 177.5306 -63.5765 179.9058 -59.3832 59.5097 -59.188 61.5231 -179.584 63.9094 -177.3512 -57.3129 -57.5417 61.1977 -178.764 -177.9554 -59.216 60.8223 66.8317 -173.1704 -53.0373 -61.5024 58.4955 178.6287 -178.5854 -58.5875 61.5457 175.1283 -64.7506 55.0016 -56.3781 63.743 -176.5048 60.7861 -179.0928 -59.3406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00238 0.00261 0.00317 0.00428 0.00488 0.00982 0.01139 0.01330 0.01589 0.01659 0.01771 0.01840 0.01953 0.02012 0.02046 0.02380 0.02515 0.02622 0.02823 0.02901 0.03001 0.03042 0.03108 0.03335 0.03361 0.03686 0.03961 0.04046 0.04056 0.04112 0.04437 0.04691 0.04763 0.04822 0.04841 0.05134 0.05516 0.09195 0.09788 0.09851 0.10071 0.10717 0.10928 0.11174 0.11435 0.11905 0.11969 0.12358 0.12494 0.13190 0.13607 0.13873 0.14752 0.15189 0.15318 0.16040 0.16557 0.17275 0.17482 0.17741 0.17745 0.18105 0.18812 0.19155 0.19446 0.19705 0.19960 0.20630 0.21007 0.21438 0.22278 0.23232 0.24827 0.25991 0.27903 0.30023 0.31927 0.31947 0.32055 0.32192 0.32233 0.32451 0.33049 0.33169 0.34913 0.35255 0.35309 0.35364 0.35515 0.35633 0.35696 0.35858 0.35888 0.36131 0.36277 0.36398 0.36497 0.36793 0.37970 0.39185 0.41762 0.42116 0.42896 0.43351 0.45671 0.46573 0.47713 0.49488 0.50889 0.53245 Angle between quadratic step and forces= 72.47 degrees. 1 2 0.00035983 0.00000009 0.00000006 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 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 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 2.64417 2.64742 2.62250 2.74399 2.63811 2.52908 2.64245 2.62987 2.60196 2.63466 2.04749 2.61924 2.77941 2.63973 2.04646 2.04806 2.04829 2.61887 2.05076 2.65443 2.64819 2.05199 3.09334 3.11294 3.08969 2.35157 2.82420 2.82592 1.93971 2.07817 2.07725 2.07995 2.08181 2.07582 2.07785 2.05628 2.05716 2.05548 2.05743 2.05603 2.05561 1.91947 2.22380 2.13991 1.85723 2.07167 2.35428 1.84977 1.81667 2.40390 2.06261 1.98165 2.16074 2.14079 2.08115 2.10746 2.09458 2.08264 2.03001 2.17052 2.12605 2.08571 2.07142 2.07312 2.11561 2.09445 2.11935 2.04119 2.12265 2.08280 2.12122 2.07917 2.16603 2.05888 2.05828 1.94244 2.13839 2.20208 1.89989 1.94871 1.86203 1.93215 1.90239 1.91686 1.96790 1.96259 1.82695 1.96105 1.86842 1.86605 1.98089 1.94161 1.94487 1.86717 1.86110 1.86166 1.96089 1.93633 1.98019 1.85396 1.86338 1.86146 1.89523 1.89348 1.88996 1.92659 1.92642 1.93110 1.89511 1.89355 1.88874 1.92841 1.93081 1.92611 0.00277 -3.13635 3.13996 0.00085 -0.00233 -3.13978 -0.00520 3.11273 3.13149 -0.03377 -0.00208 3.14078 3.13644 -0.00388 -3.14042 0.00324 0.00454 -3.13500 0.00095 3.14124 0.00071 -3.13960 3.14134 0.00103 3.14071 -0.00149 0.00051 3.14150 3.14159 -0.00515 -0.00142 3.13503 -0.00166 3.14062 3.14053 -0.00037 0.00026 -3.14066 -3.13575 0.00652 2.05396 -1.99018 0.02917 -1.09307 1.14598 -3.11786 0.00128 -3.14098 -3.14100 -0.00007 3.13884 -0.00254 -0.00069 3.14112 -0.00235 3.13791 3.13946 -0.00347 0.00583 -3.11104 -3.13443 0.03189 -1.16916 2.97572 0.88133 1.94511 -0.19319 -2.28758 0.99169 3.09849 -1.10962 3.13995 -1.03643 1.03864 -1.03303 1.07378 -3.13433 1.11543 -3.09536 -1.00030 -1.00429 1.06810 -3.12002 -3.10591 -1.03351 1.06155 1.16643 -3.02239 -0.92568 -1.07342 1.02094 3.11766 -3.11690 -1.02254 1.07417 3.05657 -1.13011 0.95996 -0.98398 1.11252 -3.08059 1.06092 -3.12576 -1.03569 0.00000 0.00001 0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -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 0.00001 -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 0.00001 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 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0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00011 -0.00003 -0.00004 -0.00002 -0.00009 0.00007 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00013 -0.00014 0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00010 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00000 0.00009 -0.00001 -0.00008 -0.00007 -0.00005 0.00002 -0.00006 0.00001 -0.00007 -0.00008 0.00005 0.00004 0.00002 0.00006 -0.00011 -0.00007 0.00003 0.00017 0.00003 -0.00011 0.00003 -0.00011 0.00005 0.00006 0.00004 0.00005 -0.00006 0.00011 0.00010 0.00026 0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00020 -0.00012 -0.00048 -0.00046 -0.00046 -0.00030 -0.00029 -0.00029 -0.00004 -0.00013 -0.00001 -0.00009 -0.00003 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00001 -0.00017 -0.00020 -0.00024 -0.00009 -0.00012 -0.00016 0.00025 0.00017 0.00013 0.00027 0.00019 0.00015 0.00029 0.00021 0.00016 0.00024 0.00027 0.00028 0.00013 0.00016 0.00017 0.00021 0.00025 0.00026 0.00064 0.00061 0.00061 0.00062 0.00059 0.00058 0.00062 0.00059 0.00059 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00032 0.00032 0.00032 -0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00011 -0.00003 -0.00004 -0.00002 -0.00009 0.00007 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00013 -0.00014 0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00010 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00000 0.00009 -0.00001 -0.00008 -0.00007 -0.00005 0.00002 -0.00006 0.00001 -0.00007 -0.00008 0.00005 0.00004 0.00002 0.00006 -0.00011 -0.00007 0.00003 0.00017 0.00003 -0.00011 0.00003 -0.00011 0.00005 0.00006 0.00004 0.00005 -0.00006 0.00011 0.00010 0.00026 0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00020 -0.00012 -0.00048 -0.00046 -0.00046 -0.00030 -0.00029 -0.00029 -0.00004 -0.00013 -0.00001 -0.00009 -0.00003 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00001 -0.00017 -0.00020 -0.00024 -0.00009 -0.00012 -0.00016 0.00025 0.00017 0.00013 0.00027 0.00019 0.00015 0.00029 0.00021 0.00016 0.00024 0.00027 0.00028 0.00013 0.00016 0.00017 0.00021 0.00025 0.00026 0.00064 0.00061 0.00061 0.00062 0.00059 0.00058 0.00062 0.00059 0.00059 0.00032 0.00032 0.00032 0.00031 0.00031 0.00031 0.00032 0.00032 0.00032 2.64417 2.64744 2.62254 2.74398 2.63812 2.52907 2.64245 2.62988 2.60197 2.63465 2.04749 2.61923 2.77941 2.63974 2.04646 2.04806 2.04829 2.61885 2.05076 2.65444 2.64818 2.05198 3.09338 3.11292 3.08970 2.35154 2.82420 2.82588 1.93971 2.07813 2.07727 2.07994 2.08182 2.07581 2.07785 2.05629 2.05716 2.05547 2.05743 2.05603 2.05561 1.91944 2.22379 2.13995 1.85724 2.07169 2.35425 1.84978 1.81667 2.40391 2.06261 1.98165 2.16074 2.14080 2.08115 2.10746 2.09457 2.08264 2.03000 2.17054 2.12605 2.08571 2.07143 2.07312 2.11561 2.09445 2.11935 2.04119 2.12264 2.08281 2.12121 2.07917 2.16605 2.05884 2.05829 1.94243 2.13843 2.20205 1.90000 1.94868 1.86200 1.93213 1.90230 1.91692 1.96787 1.96263 1.82694 1.96106 1.86843 1.86604 1.98103 1.94147 1.94492 1.86711 1.86109 1.86167 1.96089 1.93643 1.98016 1.85394 1.86337 1.86143 1.89521 1.89350 1.88997 1.92657 1.92645 1.93108 1.89513 1.89356 1.88875 1.92840 1.93080 1.92610 0.00286 -3.13635 3.14005 0.00084 -0.00241 -3.13985 -0.00525 3.11275 3.13143 -0.03376 -0.00215 3.14070 3.13649 -0.00384 -3.14039 0.00330 0.00443 -3.13506 0.00098 3.14142 0.00074 -3.13971 3.14137 0.00092 3.14076 -0.00143 0.00055 3.14155 3.14153 -0.00504 -0.00132 3.13529 -0.00163 3.14062 3.14055 -0.00038 0.00023 -3.14060 -3.13595 0.00640 2.05348 -1.99064 0.02871 -1.09337 1.14569 -3.11815 0.00123 -3.14111 -3.14101 -0.00016 3.13880 -0.00260 -0.00069 3.14110 -0.00236 3.13790 3.13942 -0.00350 0.00589 -3.11105 -3.13437 0.03187 -1.16933 2.97552 0.88109 1.94503 -0.19331 -2.28774 0.99194 3.09866 -1.10949 3.14022 -1.03624 1.03879 -1.03274 1.07399 -3.13417 1.11567 -3.09509 -1.00002 -1.00416 1.06826 -3.11985 -3.10570 -1.03327 1.06181 1.16707 -3.02178 -0.92507 -1.07280 1.02153 3.11824 -3.11628 -1.02196 1.07476 3.05689 -1.12979 0.96028 -0.98367 1.11284 -3.08028 1.06124 -3.12544 -1.03537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001731 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.966547e-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 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 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 39 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3992 1.401 1.3878 1.4521 1.396 1.3383 1.3983 1.3917 1.3769 1.3942 1.0835 1.386 1.4708 1.3969 1.0829 1.0838 1.0839 1.3858 1.0852 1.4047 1.4014 1.0859 1.6369 1.6473 1.635 1.2444 1.4945 1.4954 1.0265 1.0997 1.0992 1.1007 1.1016 1.0985 1.0996 1.0881 1.0886 1.0877 1.0887 1.088 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 109.9773 127.4144 122.6078 106.4112 118.6982 134.8904 105.9838 104.0874 137.7335 118.179 113.5401 123.8014 122.6585 119.241 120.7484 120.0106 119.3266 116.3113 124.3614 121.8135 119.5026 118.6839 118.7812 121.2155 120.0033 121.4296 116.9517 121.6187 119.3356 121.5367 119.1277 124.1043 117.965 117.9307 111.2937 122.5207 126.1699 108.8556 111.6529 106.6867 110.7041 108.9992 109.8277 112.7522 112.4482 104.6763 112.3598 107.0527 106.9166 113.4968 111.2458 111.4326 106.9809 106.6333 106.6653 112.3509 110.9434 113.4566 106.2241 106.7638 106.654 108.589 108.4884 108.2865 110.3857 110.3758 110.6438 108.5815 108.4923 108.2168 110.4897 110.6274 110.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 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 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 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 0.1585 -179.6994 179.9066 0.0487 -0.1335 -179.896 -0.2977 178.3461 179.4211 -1.935 -0.1191 179.9537 179.705 -0.2223 -179.9326 0.1854 0.2598 -179.6222 0.0545 179.98 0.0408 -179.8857 179.9853 0.0588 179.9492 -0.0856 0.0293 179.9945 179.9997 -0.2951 -0.0814 179.6238 -0.0953 179.9443 179.9392 -0.0212 0.0148 -179.9468 -179.6651 0.3734 117.6833 -114.0288 1.6714 -62.6281 65.6598 -178.64 0.0731 -179.9649 -179.9662 -0.0042 179.8421 -0.1455 -0.0397 179.9727 -0.1349 179.7889 179.8775 -0.1987 0.3342 -178.2492 -179.5896 1.8269 -66.988 170.4962 50.4966 111.4467 -11.0691 -131.0687 56.8195 177.5306 -63.5765 179.9058 -59.3832 59.5097 -59.188 61.5231 -179.584 63.9094 -177.3512 -57.3129 -57.5417 61.1977 -178.764 -177.9554 -59.216 60.8223 66.8317 -173.1704 -53.0373 -61.5024 58.4955 178.6287 -178.5854 -58.5875 61.5457 175.1283 -64.7506 55.0016 -56.3781 63.743 -176.5048 60.7861 -179.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.399237 0.000000 1.400954 2.293464 0.000000 2.283506 1.452057 2.289390 0.000000 2.187784 2.247713 1.338334 1.398325 0.000000 3.670003 2.652557 3.567742 1.391666 2.393734 0.000000 3.522138 3.580011 2.395265 2.434979 1.376900 2.799341 0.000000 4.583280 3.836050 4.068034 2.403353 2.733087 1.394201 2.395155 0.000000 4.270286 3.020519 4.443867 2.156968 3.387156 1.083486 3.882659 2.151469 0.000000 4.546377 4.215789 3.636829 2.810518 2.384622 2.438934 1.386041 1.396885 3.414518 0.000000 5.621307 4.767206 5.150833 3.383797 3.815984 2.145607 3.371006 1.082939 2.469428 2.139207 0.000000 5.561952 5.296507 4.542408 3.894117 3.376529 3.414322 2.157018 2.154056 4.298598 1.083787 2.458645 0.000000 2.404735 1.396025 3.598768 2.630330 3.635352 3.467581 4.941591 4.814920 3.403716 5.437277 5.598809 6.519600 0.000000 3.400813 2.168369 4.461653 2.987832 4.231612 3.396042 5.418910 4.790201 2.994824 5.659033 5.400946 6.714829 1.083909 0.000000 2.696067 2.371328 4.086740 3.797616 4.523125 4.800220 5.893174 6.108230 4.789483 6.586290 6.943654 7.667618 1.385846 2.161123 0.000000 3.780703 3.361824 5.171885 4.734523 5.567078 5.594602 6.927475 6.951781 5.411865 7.543926 7.710186 8.627708 2.138198 2.485879 1.085214 0.000000 2.302650 2.753687 3.634597 4.164199 4.460798 5.403409 5.816721 6.567420 5.643575 6.760226 7.519655 7.807047 2.435163 3.424172 1.404664 2.152849 0.000000 1.387770 2.498674 2.446218 3.641755 3.516681 5.011644 4.788716 5.969942 5.511676 5.897881 7.002779 6.887038 2.915343 3.999239 2.478771 3.440359 1.401361 0.000000 3.301579 3.838749 4.553363 5.248665 5.485593 6.486582 6.821779 7.652004 6.696707 7.814557 8.605280 8.850592 3.397564 4.294787 2.140720 2.442125 1.085864 2.137391 0.000000 2.654796 3.991030 3.029665 4.888485 4.344600 6.279074 5.374777 7.028332 6.924710 6.662892 8.102250 7.531405 4.550984 5.634807 4.015684 4.863901 2.711271 1.636923 2.898988 0.000000 4.155922 4.630153 2.781036 3.738409 2.419586 4.266509 1.470802 3.780316 5.349957 2.526969 4.659529 2.792679 6.026120 6.650377 6.775127 7.850132 6.415486 5.182804 7.313826 5.317415 0.000000 3.297367 4.582485 3.307934 5.252880 4.540845 6.578349 5.373602 7.173786 7.299298 6.672775 8.235328 7.449799 5.283800 6.323301 4.907769 5.768640 3.738683 2.671335 3.965887 1.647297 5.133045 0.000000 3.058009 4.261661 2.706052 4.655252 3.802351 5.901976 4.483224 6.353844 6.702232 5.764980 7.400111 6.489594 5.179173 6.162030 5.093753 6.047423 4.126057 2.922984 4.594408 2.316788 4.204011 1.099720 0.000000 4.299539 5.626353 4.137246 6.222556 5.376968 7.534507 6.053036 8.026565 8.307180 7.391961 9.089434 8.079340 6.356422 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2.939405 2.357005 2.372712 2.045275 2.371519 2.937939 2.356213 0.000000 2.919737 4.275378 2.869643 4.926042 4.164919 6.275074 5.011014 6.861075 7.022715 6.339803 7.936667 7.125559 5.044070 6.102699 4.711136 5.619670 3.525926 2.323325 3.823751 1.244399 4.761486 2.365760 2.718517 2.700123 3.296988 2.366848 3.305011 2.682300 2.731365 5.730469 6.709709 5.785659 5.670327 5.288370 5.386312 6.322523 4.864301 3.797591 0.000000 0.5758081 0.2824400 0.2028363 1 -776.471936915 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 1.24D+02 3.72D+00. AX will form 57 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 1.62D+01 3.81D-01. 117 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 3.77D-01 1.09D-01. 117 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 3.95D-03 1.04D-02. 117 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 3.57D-05 7.13D-04. 117 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 2.65D-07 3.64D-05. 113 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 1.89D-09 2.57D-06. 49 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 1.16D-11 1.92D-07. 3 vectors produced by pass 8 Test12= 3.28D-14 1.00D-09 XBig12= 7.15D-14 1.85D-08. 2 vectors produced by pass 9 Test12= 3.28D-14 1.00D-09 XBig12= 4.44D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 869 with 120 vectors. Isotropic polarizability for W= 0.000000 257.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.318919 -0.316207 -0.300195 -0.297818 -0.274972 0.003595 0.022495 0.037647 0.040385 0.044624 1.313813 1.290014 1.205990 1.123143 1.152326 1.317257 0.194164 0.207408 1.223084 0.204762 7.730788681505D+02 PT81189.600S 2023-01-16T18:08:55.000 -10.37386 -10.33198 -10.33187 -10.32064 -10.31896 -10.31674 -10.29368 -10.28027 -10.27190 -10.26349 -10.24431 -10.19377 -10.18715 -6.72323 -1.23213 -1.16869 -0.99673 -0.95544 -0.90500 -0.89206 -0.89111 -0.84330 -0.83416 -0.82329 -0.75889 -0.74383 -0.73612 -0.71539 -0.70214 -0.69169 -0.67213 -0.64294 -0.63396 -0.62475 -0.59819 -0.59508 -0.57037 -0.55995 -0.55695 -0.54660 -0.54246 -0.53773 -0.53116 -0.51583 -0.50764 -0.49684 -0.47810 -0.47473 -0.45765 -0.45384 -0.44522 -0.43388 -0.43006 -0.41849 -0.40344 -0.39826 -0.38137 -0.35454 -0.31892 -0.31621 -0.30020 -0.29782 -0.27497 0.00360 0.02249 0.03765 0.04038 0.04462 0.04544 0.05611 0.06003 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304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 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 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|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 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10463 0.88443 0.19143 0.21243 0.21437 0.76774 0.47681 0.49639 0.49452 0.45763 0.33135 0.08243 0.12188 0.29583 0.03142 -0.07026 0.49628 0.02199 0.01770 0.03901 0.01692 0.01726 1.10431 0.88476 0.19017 0.21700 0.23817 0.75035 0.48121 0.50975 0.53466 0.36482 0.35322 0.19759 0.17672 -0.92487 -0.09128 -0.07871 -0.01907 0.02108 0.01315 0.01761 0.01104 0.01116 1.08452 0.90856 0.34938 0.28207 0.33698 0.99510 0.73230 0.62449 0.71461 0.86977 0.57219 0.39030 0.48703 -0.12378 -0.06932 -0.10187 -0.10851 0.00284 0.00301 0.00685 0.00229 0.00227 1.10436 0.88467 0.18331 0.22545 0.23335 0.75716 0.46637 0.52253 0.52834 0.38802 0.34451 0.23490 0.15840 -0.79594 -0.07332 -0.07202 -0.06231 0.02158 0.01072 0.01845 0.01300 0.01275 1.10444 0.88452 0.18928 0.21443 0.23267 0.76161 0.47597 0.49644 0.52657 0.39738 0.28731 0.03147 0.09574 0.39037 0.11506 0.11250 0.27892 0.02567 0.02082 0.03567 0.02106 0.02134 1.10442 0.88469 0.17678 0.22500 0.23452 0.75529 0.44455 0.51751 0.52719 0.46618 0.32182 0.17745 0.22870 0.26238 -0.00770 -0.11185 0.20204 0.01674 0.00661 0.01613 0.00973 0.00975 1.10434 0.88469 0.21371 0.24213 0.18501 0.74485 0.52022 0.54182 0.45517 0.40815 0.38118 0.25091 0.01800 0.16139 -0.11705 -0.19590 0.32794 0.03036 0.01088 0.01951 0.01205 0.01205 1.10440 0.88476 0.18166 0.22585 0.23031 0.75203 0.45480 0.51579 0.52154 0.44622 0.34716 0.23939 0.20190 0.14632 0.00142 0.00675 0.03052 0.01377 0.00985 0.01988 0.00729 0.00701 0.27082 0.49374 0.02336 -0.01441 0.00550 0.00461 0.01475 1.10436 0.88470 0.18390 0.22232 0.23514 0.75047 0.45755 0.50789 0.53034 0.45499 0.35421 0.24665 0.15937 0.01733 0.04109 0.05460 0.06444 0.01304 0.01335 0.01907 0.00592 0.00623 0.27170 0.49057 0.01238 -0.05198 0.00648 0.00946 0.00893 0.27059 0.49088 0.03079 -0.02763 0.00753 0.01310 0.00501 1.10437 0.88473 0.18469 0.22732 0.22868 0.74924 0.45973 0.51945 0.51552 0.46270 0.34734 0.19060 0.22774 0.08242 0.03854 -0.03047 0.13756 0.01590 0.00642 0.01743 0.00961 0.00969 0.27181 0.49827 0.04474 -0.01996 0.00613 0.00498 0.01405 1.10442 0.88472 0.17821 0.22437 0.23427 0.75388 0.44568 0.51035 0.52760 0.44325 0.35489 0.22114 0.20713 0.22479 0.03186 0.07617 0.01436 0.01302 0.00996 0.02091 0.00730 0.00757 0.27287 0.49626 0.03363 -0.04917 0.00664 0.00901 0.00880 1.10446 0.88470 0.17514 0.22331 0.23408 0.75581 0.43830 0.51314 0.52598 0.46970 0.36369 0.29108 0.15198 -0.19968 0.02987 0.01472 -0.14733 0.02027 0.01072 0.01578 0.00633 0.00602 1.10461 0.88455 0.15585 0.21088 0.25420 0.76736 0.39849 0.49212 0.57961 0.51715 0.29448 0.18011 0.22362 0.20812 -0.09113 -0.17605 -0.06636 0.01267 0.01268 0.01800 0.00889 0.00849 0.27354 0.48479 0.05399 -0.02385 0.00672 0.01273 0.00508 1.13187 0.85533 0.16457 0.17073 0.15352 0.58588 0.38129 0.38272 0.36038 0.16312 0.16952 0.11993 0.09070 0.14291 0.06186 -0.02232 0.01649 0.03146 0.01568 0.01838 0.02541 0.02158 1.09542 0.89598 0.25787 0.26839 0.25776 0.85783 0.60779 0.61840 0.60756 0.68317 0.38872 0.43401 0.38018 -0.37543 -0.05637 0.00574 0.03624 0.00874 0.00840 0.00675 0.00747 0.00752 1.10437 0.88491 0.21555 0.21120 0.20847 0.73353 0.50846 0.49819 0.49048 0.51377 0.39012 0.35073 0.35992 0.08572 0.00016 -0.01385 0.02852 0.01312 0.00444 0.00143 0.01405 0.00228 0.27213 0.49144 0.13270 -0.00157 0.00638 0.01164 0.00565 0.27084 0.49086 0.10414 0.00721 0.00581 0.00571 0.01185 0.27052 0.48896 0.09913 -0.00874 0.01109 0.00586 0.00633 1.10434 0.88491 0.20403 0.22825 0.20551 0.73093 0.48278 0.53691 0.48387 0.52140 0.33828 0.40603 0.36568 0.07159 -0.00524 -0.03849 0.04389 0.01014 0.00407 0.00560 0.00536 0.00982 0.27059 0.49081 0.10825 -0.00709 0.01056 0.00680 0.00602 0.27080 0.48942 0.09662 -0.00472 0.00527 0.00661 0.01169 0.27104 0.48799 0.10710 -0.00006 0.00817 0.00893 0.00627 1.10439 0.88480 0.21444 0.19516 0.22631 0.74172 0.51373 0.47918 0.53558 0.53900 0.28220 0.21573 0.31702 0.08983 -0.01951 -0.03715 0.03792 0.01445 0.00649 0.00854 0.01176 0.01391 0.27104 0.46760 0.01066 0.00180 0.00504 0.01117 0.00559 0.27027 0.46936 0.01102 0.00260 0.00418 0.00368 0.01397 0.26928 0.46819 -0.00771 0.01006 0.01297 0.00367 0.00522 1.10440 0.88480 0.17028 0.23593 0.22949 0.74229 0.43275 0.55369 0.54150 0.53565 0.13655 0.35301 0.32576 0.09457 -0.04389 -0.01449 0.04642 0.01458 0.00888 0.00542 0.01538 0.01087 0.27023 0.47017 0.01204 0.00370 0.00291 0.00496 0.01398 0.27103 0.46748 0.00727 -0.00121 0.00484 0.01104 0.00593 0.26921 0.46757 -0.00511 0.00089 0.00572 0.01058 0.00555 0.26166 0.36769 -0.08352 -0.04175 0.00905 0.02014 0.00920 0.25997 0.53324 0.38113 -0.00585 0.00577 0.00221 0.00265 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H H -0.702199 1.037170 0.038932 0.895728 -0.719223 -0.467924 -0.211419 -0.348625 0.201627 -0.326973 0.252471 0.209733 -0.389207 0.179971 -0.495838 0.221954 0.111924 0.001659 0.186999 -0.041004 -0.002151 -0.605582 0.081641 0.103577 0.126850 -0.599676 0.114073 0.124305 0.110565 -0.375516 0.227108 0.224921 0.238325 -0.383832 0.221996 0.233627 0.245600 0.457534 -0.179120 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 34 C C O C C C C C C C C C C B N C C C C -0.702199 1.037170 0.038932 0.895728 -0.719223 -0.266297 -0.211419 -0.096153 -0.117239 -0.209236 -0.273885 0.298923 0.001659 -0.220125 0.455384 -0.293513 -0.250734 0.314838 0.317390 0.00000 186.163 -61.985 310.237 0.691 -1.650 275.564 184.751 -44.498 272.634 -2.691 -1.077 262.058 -9.7581 0.0003 0.0006 0.0006 11.1688 14.2289 52.3474 57.8234 61.6420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.0750 57.3796 60.6095 82.7954 84.9363 133.8201 157.9901 172.5449 220.9240 226.2087 238.3348 261.4409 266.5247 276.6133 285.1240 288.9993 302.3509 326.8039 354.7499 376.3334 427.0977 472.1011 503.8402 551.7898 567.0542 579.5644 586.5950 593.4876 631.7727 639.3411 696.6797 725.7632 736.7873 756.4870 767.8639 772.8655 786.2861 797.8744 810.5780 849.8752 884.1706 895.9730 903.8461 926.9971 932.8434 950.0979 974.7405 999.0300 1002.5086 1013.8796 1027.0543 1071.7448 1079.1829 1087.2677 1098.2908 1111.5685 1155.6327 1168.0710 1179.8358 1189.5885 1192.9670 1209.5370 1252.9517 1274.7751 1280.4781 1286.7141 1305.4847 1315.0347 1336.6880 1350.7179 1394.2332 1430.6830 1435.8560 1456.1409 1467.1952 1469.0861 1477.0872 1480.4428 1484.3988 1487.0238 1487.2223 1498.3909 1504.2579 1511.9353 1514.4362 1536.2726 1547.9374 1645.2262 1653.6529 1669.8131 1719.1969 2222.6451 2974.5659 2977.3472 3031.6142 3033.6145 3045.5131 3051.4003 3089.5504 3094.2648 3175.0798 3190.1378 3193.6924 3197.4645 3199.5882 3203.8524 3206.2651 3206.5362 3212.6627 3225.0145 3424.7511 2.8952 3.5702 2.7517 3.4149 4.5875 3.7697 3.4060 3.2129 1.1304 1.0598 1.4599 1.7561 1.9962 1.2212 4.1857 3.9506 2.9382 3.7570 2.9091 4.1047 3.5587 3.4836 3.4768 3.3401 3.9390 3.9254 6.3885 4.5330 4.6257 3.8667 6.4899 3.2585 1.1306 2.0944 3.6097 3.0555 1.3255 1.5207 2.1949 5.2430 5.0533 2.7154 1.9567 1.5954 1.3800 1.8312 3.0442 1.3174 1.3348 1.9122 2.2157 1.1343 2.3092 2.0333 1.7910 1.9611 2.0729 2.0327 1.3675 2.0700 1.9986 1.3666 2.2206 1.6812 2.2452 1.2780 1.2988 2.2610 2.6512 5.8107 3.5275 2.7190 1.2083 1.1628 1.4017 1.0934 1.0781 1.0561 1.1122 1.0997 1.0604 1.0585 2.0507 1.0543 1.1833 2.9318 3.0193 6.9396 7.6787 7.1696 7.9775 1.0812 1.0360 1.0377 1.0984 1.0968 1.0992 1.0978 1.0312 1.0306 1.0861 1.0912 1.1083 1.1083 1.1090 1.0881 1.0983 1.1059 1.0925 1.0974 1.0777 0.0046 0.0069 0.0060 0.0138 0.0195 0.0398 0.0501 0.0564 0.0325 0.0320 0.0489 0.0707 0.0835 0.0551 0.2005 0.1944 0.1583 0.2364 0.2157 0.3425 0.3825 0.4575 0.5200 0.5992 0.7462 0.7768 1.2952 0.9407 1.0878 0.9312 1.8559 1.0112 0.3616 0.7062 1.2540 1.0753 0.4828 0.5704 0.8497 2.2312 2.3275 1.2843 0.9418 0.8078 0.7075 0.9739 1.7041 0.7747 0.7904 1.1581 1.3770 0.7677 1.5846 1.4162 1.2728 1.4277 1.6310 1.6340 1.1216 1.7259 1.6758 1.1779 2.0540 1.6096 2.1689 1.2466 1.3041 2.3037 2.7909 6.2461 4.0400 3.2791 1.4677 1.4526 1.7778 1.3903 1.3859 1.3638 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