Gaussian 16 GINC-IRENE4499 PENASFRA cl_dibenzofuran AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 279.87289999999996 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,32,33,21,3;31/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4;/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0ClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;/rC:-1.1537,.4908,-.656;-.8783,1.8481,-.4538;-.0384,-.1873,-1.0532;.5984,1.9203,-.447;.9819,.5961,-.6613;1.5744,2.7749,.066;2.0808,-.005,-.0868;2.8023,2.2293,.4445;1.3668,3.8215,.2544;3.043,.847,.4439;3.5614,2.8834,.8566;3.9368,.4614,.9188;-1.9222,2.6235,.0457;-1.8036,3.6855,.227;-3.1032,1.9731,.412;-3.9183,2.5613,.8184;-3.2142,.576,.4026;-2.196,-.2316,-.1195;-4.0776,.1164,.8716;-1.8672,-1.7815,.1705;1.9088,-1.4321,.1422;2.1407,-2.2595,-1.0616;3.1987,-2.2422,-1.3359;1.8317,-3.2818,-.8414;1.5343,-1.8795,-1.8807;2.6547,-1.9414,1.3021;2.3246,-2.9628,1.4939;3.7318,-1.9429,1.1147;2.4306,-1.3251,2.1721;.5814,-1.6166,.4464;-.4022,-1.7601,.6893;-2.7677,-2.5421,1.6222;-1.7013,-2.9353,-1.2917; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_dibenzofuran.log nprocshared=128 mem=30GB chk=cl_dibenzofuran.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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 cl_dibenzofuran Add virtual bond connecting atoms H31 and H30 Dist= 1.93D+00. Add virtual bond connecting atoms H30 and N21 Dist= 2.60D+00. The following ModRedundant input section has been read: B 20 31 F B 30 31 F B 21 30 F 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 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 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 1.3996 1.3644 1.3769 1.4785 1.393 1.3447 1.3951 1.395 1.378 1.3959 1.0835 1.3905 1.4556 1.4031 1.0836 1.0831 1.0839 1.3971 1.0842 1.4016 1.4006 1.0848 1.6107 1.5544 1.87 1.87 1.479 1.4701 1.3743 1.0932 1.0904 1.0877 1.0904 1.0932 1.0896 1.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 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 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 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 22 22 22 22 22 22 26 26 26 26 26 26 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 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 111.2952 126.9742 118.127 104.154 116.3701 136.0257 104.2308 103.1483 136.9183 116.4645 112.9037 118.1928 124.6911 118.4013 121.4432 119.9311 116.3409 113.5154 128.4992 122.4056 118.9113 118.3354 119.0145 121.349 119.4863 121.5582 117.9278 120.3166 118.7661 121.9531 118.932 121.3143 118.8494 119.7028 113.1393 114.8679 129.5028 115.6509 118.1012 113.5031 113.7002 113.817 106.2946 111.6423 104.8648 105.5997 110.3129 108.4054 109.276 109.863 110.1813 108.762 108.0448 111.4188 109.2483 109.0934 109.0936 109.8933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 21 21 30 30 31 31 2 2 -1 -2 180.6334 estimate D2E/DX2|estimate D2E/DX2 180.8057 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 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 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 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 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 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 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 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 32 33 32 33 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -13.1684 -175.6084 144.7706 -17.6695 20.557 -139.5511 15.9474 -147.9032 172.5684 8.7178 0.6365 -156.2593 157.7251 0.8294 -179.542 5.5489 25.3766 -149.5325 -20.4209 137.628 12.3916 -143.9866 174.9699 18.5917 148.69 -25.8624 -6.0424 179.4052 -172.8029 -6.1521 -17.5611 149.0897 -6.0592 -179.1718 168.5782 -4.5345 4.1758 179.6971 -160.1292 15.3921 81.0473 -149.6038 -33.8007 -114.2831 15.0657 130.8688 7.1219 -168.4842 -179.7276 4.6663 178.9602 5.8163 3.9852 -169.1587 -7.3573 168.4299 179.5098 -4.703 -2.9061 158.0039 -178.658 -17.748 148.6271 -72.09 -12.0144 127.2686 68.9145 -170.7533 -52.3624 -61.5243 58.8079 177.1988 -175.3929 -55.0607 63.3302 170.0466 -70.1286 51.4811 -59.5751 60.2498 -178.1405 53.8364 173.6612 -64.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00745 0.01128 0.01298 0.01859 0.01868 0.01907 0.02075 0.02103 0.02117 0.02129 0.02138 0.02156 0.02164 0.02168 0.02255 0.02343 0.02367 0.02731 0.03108 0.03820 0.04059 0.04377 0.05692 0.05895 0.05954 0.06126 0.06216 0.07390 0.09241 0.11451 0.15798 0.15881 0.15898 0.15927 0.15950 0.15956 0.15973 0.15995 0.16000 0.16010 0.16025 0.16049 0.17193 0.17842 0.18665 0.19712 0.20230 0.20629 0.21457 0.22103 0.22249 0.22414 0.23416 0.23609 0.24182 0.24891 0.26726 0.33262 0.34287 0.34444 0.34460 0.34764 0.34765 0.34771 0.34862 0.35117 0.35425 0.35489 0.35532 0.35569 0.35576 0.35629 0.35796 0.37152 0.38281 0.41572 0.42082 0.43486 0.44942 0.45447 0.45723 0.46227 0.46444 0.46977 0.48103 0.49239 0.52876 0.74857 0.84772 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.62864006e-07 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 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 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 2.64553 2.57530 2.60471 2.79505 2.63127 2.53933 2.63542 2.63596 2.60218 2.63880 2.04740 2.62727 2.75473 2.65124 2.04749 2.04655 2.04801 2.64017 2.04862 2.64686 2.64733 2.04974 3.02748 2.93733 3.45846 3.47388 2.79850 2.78093 2.59698 2.06532 2.05996 2.05532 2.05983 2.06526 2.05851 1.93355 1.94190 2.21402 2.06552 1.81739 2.03215 2.37641 1.82161 1.80031 2.39283 2.03016 1.97078 2.05936 2.17970 2.06696 2.11989 2.09251 2.03134 1.97952 2.24464 2.13797 2.07465 2.06465 2.07476 2.11984 2.08614 2.12218 2.05726 2.10054 2.07357 2.12942 2.07408 2.11761 2.07616 2.08690 1.97356 2.00939 2.26294 2.00769 2.04140 1.98141 1.98235 1.98591 1.85324 1.94973 1.82734 1.84971 1.92092 1.89255 1.90613 1.91949 1.92446 1.89983 1.88636 1.93987 1.90648 1.90506 1.90653 1.91901 3.17327 3.15612 -0.23140 -3.07432 2.52946 -0.31346 0.35650 -2.44045 0.28849 -2.59187 3.02567 0.14530 0.01607 -2.72351 2.76743 0.02786 -3.13264 0.09461 0.43355 -2.62238 -0.35060 2.40914 0.20906 -2.51977 3.04894 0.32010 2.59846 -0.44908 -0.10408 3.13156 -3.01156 -0.09858 -0.30168 2.61130 -0.10473 -3.12762 2.94433 -0.07856 0.06996 3.13610 -2.80226 0.26388 1.42852 -2.59785 -0.57015 -1.97588 0.28093 2.30863 0.12408 -2.94354 -3.13557 0.07999 3.12700 0.10543 0.06996 -2.95161 -0.12649 2.93862 3.13516 -0.08291 -0.05922 2.77378 -3.12388 -0.29087 2.56884 -1.32251 -0.25900 2.13283 1.18878 -2.99407 -0.92619 -1.08622 1.01411 3.08199 -3.08036 -0.98003 1.08786 2.96961 -1.22343 0.89706 -1.04041 1.04973 -3.11296 0.93985 3.02999 -1.13270 -0.00008 -0.00042 -0.00042 0.00011 0.00000 -0.00049 -0.00016 -0.00001 -0.00063 0.00017 -0.00000 0.00001 0.00003 0.00019 0.00000 -0.00000 -0.00000 0.00012 0.00000 0.00013 0.00000 0.00000 0.00012 -0.01187 -0.00000 0.00001 0.00000 -0.00000 -0.00719 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00574 0.00027 0.00012 -0.00042 -0.00024 -0.00001 0.00020 -0.00019 -0.00017 0.00017 -0.00005 0.00030 -0.00062 0.00025 -0.00015 0.00008 0.00006 0.00003 -0.00096 0.00092 0.00001 -0.00001 -0.00000 -0.00014 0.00007 0.00007 0.00005 -0.00010 0.00003 -0.00000 -0.00001 -0.00000 -0.00010 0.00004 0.00006 0.00004 -0.00053 0.00046 0.00001 -0.00000 -0.00001 -0.00001 0.00009 -0.00013 -0.00004 -0.00009 0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00030 -0.00040 -0.00015 -0.00004 -0.00034 -0.00024 0.00013 0.00018 0.00021 0.00020 0.00014 0.00013 0.00009 0.00028 -0.00014 0.00006 -0.00004 0.00006 0.00024 0.00033 -0.00006 -0.00016 -0.00000 0.00033 -0.00008 0.00025 -0.00036 -0.00020 -0.00013 0.00002 0.00001 0.00009 -0.00012 -0.00005 0.00001 0.00010 -0.00014 -0.00005 -0.00010 -0.00006 0.00013 0.00017 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2.79505 2.63128 2.53930 2.63542 2.63596 2.60217 2.63880 2.04740 2.62727 2.75475 2.65125 2.04749 2.04655 2.04801 2.64016 2.04862 2.64687 2.64732 2.04974 3.02748 2.93733 3.45841 3.47394 2.79850 2.78093 2.59698 2.06532 2.05996 2.05532 2.05983 2.06526 2.05851 1.93355 1.94191 2.21403 2.06553 1.81738 2.03215 2.37643 1.82161 1.80031 2.39283 2.03016 1.97078 2.05936 2.17970 2.06695 2.11990 2.09251 2.03134 1.97956 2.24463 2.13797 2.07465 2.06465 2.07477 2.11983 2.08614 2.12219 2.05726 2.10054 2.07357 2.12942 2.07408 2.11761 2.07615 2.08691 1.97356 2.00936 2.26297 2.00772 2.04132 1.98135 1.98226 1.98589 1.85331 1.94973 1.82736 1.84972 1.92091 1.89257 1.90611 1.91948 1.92443 1.89987 1.88636 1.93988 1.90648 1.90507 1.90652 1.91900 3.17293 3.15621 -0.23143 -3.07438 2.52948 -0.31347 0.35653 -2.44048 0.28846 -2.59189 3.02569 0.14534 0.01608 -2.72351 2.76748 0.02789 -3.13263 0.09465 0.43353 -2.62237 -0.35061 2.40916 0.20906 -2.51981 3.04895 0.32008 2.59853 -0.44907 -0.10403 3.13155 -3.01162 -0.09854 -0.30170 2.61138 -0.10475 -3.12765 2.94436 -0.07854 0.07001 3.13614 -2.80233 0.26380 1.42858 -2.59788 -0.57013 -1.97571 0.28101 2.30877 0.12406 -2.94356 -3.13558 0.07999 3.12695 0.10539 0.06993 -2.95162 -0.12649 2.93862 3.13517 -0.08290 -0.05919 2.77379 -3.12384 -0.29086 2.56882 -1.32269 -0.25901 2.13267 1.18810 -2.99476 -0.92682 -1.08681 1.01352 3.08146 -3.08097 -0.98064 1.08729 2.96935 -1.22368 0.89681 -1.04080 1.04935 -3.11334 0.93950 3.02965 -1.13304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001624 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.215345e-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 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 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 1.4 1.3628 1.3784 1.4791 1.3924 1.3438 1.3946 1.3949 1.377 1.3964 1.0834 1.3903 1.4577 1.403 1.0835 1.083 1.0838 1.3971 1.0841 1.4007 1.4009 1.0847 1.6021 1.5544 1.8301 1.8383 1.4809 1.4716 1.3743 1.0929 1.0901 1.0876 1.09 1.0929 1.0893 1.0232 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0119|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0072|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0057 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 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 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 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 22 22 22 22 22 22 26 26 26 26 26 26 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 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 111.2629 126.8539 118.3459 104.1286 116.4336 136.1583 104.3704 103.1504 137.0988 116.3197 112.9173 117.9926 124.8874 118.428 121.4608 119.8918 116.3873 113.4183 128.6085 122.4967 118.8686 118.2959 118.8753 121.4579 119.5268 121.5921 117.8724 120.352 118.8071 122.0066 118.8361 121.3303 118.9553 119.5704 113.0767 115.1297 129.657 115.0319 116.9638 113.5264 113.58 113.7845 106.1826 111.7113 104.6988 105.9804 110.0604 108.4349 109.2134 109.9786 110.2632 108.8524 108.0805 111.1466 109.233 109.1517 109.2361 109.9512 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 21 30 31 2 -1 181.8147 -DE/DX|=|-0.0003 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 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 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 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 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 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 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 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 32 33 32 33 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 -13.2583 -176.1457 144.9274 -17.96 20.4262 -139.8277 16.5293 -148.5032 173.3579 8.3253 0.9205 -156.0457 158.5623 1.5962 -179.4872 5.4208 24.8407 -150.2513 -20.0877 138.0338 11.9785 -144.3722 174.6913 18.3406 148.8808 -25.7305 -5.9634 179.4254 -172.5497 -5.6483 -17.285 149.6164 -6.0007 -179.1994 168.6976 -4.5011 4.0086 179.6854 -160.5575 15.1193 81.8483 -148.8458 -32.6672 -113.2098 16.0961 132.2747 7.1095 -168.6524 -179.6547 4.5834 179.1638 6.0408 4.0083 -169.1147 -7.2476 168.3705 179.6313 -4.7506 -3.3933 158.9257 -178.9849 -16.6659 147.1837 -75.7742 -14.8399 122.2022 68.1123 -171.5475 -53.0665 -62.2361 58.1041 176.5852 -176.4916 -56.1514 62.3297 170.1463 -70.0976 51.398 -59.6111 60.145 -178.3595 53.8494 173.6055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 17 No pseudopotential on this center. 33 17 No pseudopotential on this center. 33 33 33 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 0 279.87289999999996 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253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|33 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10455 0.88443 0.20847 0.23266 0.18595 0.76764 0.49230 0.52281 0.46262 0.42381 0.10270 0.11776 0.32364 0.11768 0.30468 1.23305 0.06319 0.01329 0.02101 0.01729 0.03398 0.03708 1.10434 0.88477 0.22049 0.23236 0.18758 0.75015 0.51576 0.52894 0.47521 0.41602 0.14645 0.18071 0.35889 -0.90446 -0.06062 0.16631 -0.13225 0.00664 0.01217 0.00985 0.02837 0.01632 1.08449 0.90864 0.27076 0.34867 0.35518 0.99564 0.60684 0.73426 0.74105 0.84122 0.33853 0.49066 0.57723 -0.15570 -0.05941 -0.11154 -0.03832 0.00230 0.00369 0.00295 0.00259 0.00680 1.10438 0.88473 0.22286 0.23210 0.18315 0.75338 0.52240 0.52696 0.46532 0.42767 0.16167 0.17702 0.34551 -0.47351 0.03509 -0.13223 -0.12482 0.00675 0.01343 0.00992 0.02634 0.01864 1.10444 0.88448 0.21415 0.23254 0.19013 0.76456 0.49939 0.52237 0.47139 0.38134 0.10710 0.11341 0.30986 -0.12156 0.41049 0.51956 0.06195 0.01505 0.02113 0.01855 0.03143 0.03765 1.10442 0.88471 0.22722 0.23153 0.17723 0.75314 0.52074 0.52311 0.44555 0.47630 0.17691 0.24636 0.33544 -0.06771 -0.08352 0.04525 -0.02720 0.00667 0.01046 0.00619 0.01890 0.01636 1.10437 0.88471 0.23860 0.19761 0.20134 0.74717 0.53678 0.47606 0.49156 0.40192 0.19810 0.02725 0.36549 -0.12309 0.25774 -0.01551 -0.17279 0.01140 0.01083 0.01382 0.02683 0.02489 1.10442 0.88477 0.22507 0.23006 0.18030 0.75299 0.51440 0.52261 0.45163 0.44793 0.24252 0.19131 0.35128 0.15126 -0.00816 0.00676 -0.01444 0.00428 0.00737 0.01028 0.01614 0.01958 0.27096 0.49108 0.01982 -0.03934 0.00464 0.01428 0.00592 1.10439 0.88471 0.21956 0.23310 0.18582 0.75125 0.50346 0.52912 0.45938 0.47593 0.23965 0.17957 0.36165 0.29694 0.12933 -0.13679 0.07476 0.00515 0.00634 0.01297 0.01473 0.01811 0.27192 0.49059 0.01579 -0.04871 0.00945 0.00799 0.00725 0.27103 0.48805 0.03468 -0.02634 0.01200 0.00558 0.00788 1.10442 0.88471 0.22822 0.23167 0.17596 0.75395 0.52240 0.52240 0.44293 0.47209 0.17684 0.24894 0.33852 0.06546 0.00186 0.08900 0.01050 0.00663 0.01084 0.00588 0.01987 0.01585 0.27137 0.49273 0.02592 -0.03790 0.00444 0.01442 0.00596 1.10441 0.88476 0.22373 0.23357 0.17897 0.75299 0.51206 0.52678 0.44947 0.44922 0.24049 0.18341 0.35601 0.24364 0.02921 0.03219 0.00608 0.00410 0.00679 0.01024 0.01617 0.02005 0.27229 0.49270 0.02366 -0.04781 0.01030 0.00714 0.00713 1.10447 0.88470 0.22049 0.23415 0.17678 0.75781 0.50797 0.53011 0.44102 0.47327 0.26325 0.16791 0.34892 -0.15124 -0.00527 -0.17849 0.02896 0.00486 0.00689 0.01212 0.01775 0.01797 1.10440 0.88472 0.22090 0.23890 0.17739 0.75339 0.51019 0.55176 0.44571 0.44907 0.17408 0.22872 0.33820 -0.36598 -0.48856 -0.37435 -0.07354 0.00705 0.00927 0.00922 0.01370 0.01718 0.27200 0.48317 0.03282 -0.03911 0.01100 0.00624 0.00732 1.13305 0.85517 0.09584 0.17291 0.12716 0.64251 0.28927 0.42950 0.37256 0.28694 0.25325 0.16324 0.04644 0.19671 0.14637 0.16194 0.09214 0.04156 0.03085 0.04784 0.03721 0.02127 1.09550 0.89594 0.29088 0.23826 0.24493 0.85405 0.65183 0.56727 0.57802 0.74438 0.54495 0.34816 0.37425 -0.31750 -0.03867 -0.05680 -0.05809 0.00799 0.00631 0.00897 0.00789 0.00505 1.10438 0.88480 0.22846 0.21357 0.19456 0.74125 0.53773 0.51058 0.47569 0.49995 0.33697 0.28756 0.21018 0.10379 0.02037 -0.00149 -0.02452 0.01217 0.01242 0.01446 0.01429 0.00519 0.27132 0.47710 0.02472 0.00072 0.01283 0.00413 0.00421 0.27137 0.47430 0.01400 -0.00028 0.00549 0.01252 0.00358 0.27130 0.46209 -0.00370 -0.00187 0.00816 0.00517 0.00897 1.10435 0.88488 0.21618 0.22521 0.19712 0.73791 0.51510 0.53246 0.48009 0.50916 0.28758 0.34301 0.20964 0.13490 -0.01207 0.02039 -0.04684 0.01422 0.01159 0.01271 0.01527 0.00554 0.27115 0.47244 0.01748 0.01524 0.00506 0.01249 0.00398 0.27175 0.47347 0.03290 -0.00067 0.01313 0.00466 0.00364 0.27130 0.46996 0.01107 -0.00309 0.00464 0.00726 0.00966 0.19082 0.39406 0.07613 0.17287 0.03895 0.00263 0.00366 0.25139 0.57797 0.30969 -0.15741 0.00883 0.00108 0.00173 0.77751 1.18744 0.89438 1.08853 0.98547 1.07055 -0.07384 -0.09062 -0.07054 -0.04962 1.54325 1.54222 1.54533 0.42648 0.42836 0.42258 0.36979 0.38109 0.34949 0.99466 1.02311 0.92412 0.48693 0.53504 0.36293 0.00379 0.00488 0.00389 0.00135 0.00162 0.77751 1.18744 0.89441 1.08848 0.98561 1.06430 -0.04588 -0.09105 -0.04348 -0.05826 1.54181 1.54365 1.54533 0.42915 0.42565 0.42256 0.38475 0.36699 0.34945 1.03984 0.97397 0.92382 0.56309 0.45952 0.37046 0.00372 0.00182 0.00696 0.00175 0.00097 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 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 H H Cl Cl -1.670576 0.856006 0.053454 0.613270 -0.789431 -0.028046 0.094923 -0.292370 0.232637 -0.549125 0.245722 0.207119 -0.328963 0.223053 -0.464353 0.234584 0.135601 1.168545 0.226562 -0.643736 0.006412 -0.382359 0.204975 0.219025 0.249883 -0.398401 0.202153 0.201123 0.229205 0.120891 0.006717 -0.070172 -0.114331 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.362933 -0.354022 -0.323994 -0.316849 -0.306422 -0.004670 0.032595 0.033867 0.042745 0.044887 2.327132 1.728175 1.506295 1.610883 1.256582 1.266954 0.200091 1.400290 0.756874 0.654425 1.612204746387D+03 9.6112 3.6925 1.5365 10.4101 -117.2122 -124.7348 -131.8715 -22.8641 3.7523 2.8699 7.3940 -0.1287 -7.2653 -22.8641 3.7523 2.8699 164.5536 162.9357 -13.2859 95.8658 53.8942 19.4337 56.8893 30.7071 6.9612 -4.6813 -3589.1268 -3007.5288 -746.2116 -416.6178 87.3397 -434.2196 47.3042 68.5364 14.2664 -1138.3379 -773.7373 -670.0006 53.7111 32.4370 -132.4313 0 -1617.105159 9.997E-9 0.002604 5.4972555,-0.0956514,-5.4016041,-16.9988808,2.7897658,2.1337119 C01 [X(C14H14B1Cl2N1O1)] 3.7813299 1.4527531 0.6044872 0.000011950 -0.000002979 -0.000000031 -0.000003946 -0.000000581 -0.000003985 0.000002917 0.000010377 0.000005977 0.000004957 0.000001074 0.000006091 -0.000006460 -0.000006986 -0.000005046 0.000000589 0.000001210 0.000001927 0.000002011 0.000005100 0.000000492 -0.000000710 0.000000388 0.000000131 0.000001000 -0.000000430 0.000000545 0.000001822 0.000001730 -0.000002175 0.000001070 -0.000000514 0.000000696 -0.000000008 -0.000000348 -0.000000045 -0.000005020 0.000000341 0.000000559 -0.000000014 -0.000000242 0.000000499 0.000003974 0.000002853 -0.000000802 -0.000000081 -0.000000331 0.000002090 -0.000001057 -0.000003109 -0.000001567 -0.000004790 -0.000007468 0.000001301 -0.000000720 0.000001042 0.000000826 0.011809654 -0.000101053 0.003654850 -0.007385986 -0.001065236 0.001557295 0.000003855 -0.000000423 -0.000003449 -0.000001912 0.000002598 -0.000003235 0.000004088 -0.000000933 0.000000477 0.000000124 0.000002129 -0.000000824 -0.000001272 -0.000000577 -0.000000276 -0.000002703 0.000000970 0.000000885 0.000000492 -0.000001896 -0.000001284 0.000002215 0.000000408 -0.000000512 0.012496320 0.001925841 -0.002754831 -0.016922539 -0.000752492 -0.002446394 0.000000627 -0.000003293 -0.000007877 -0.000010446 -0.000007170 -0.000002310 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,32,33,21,3;31/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4;/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0ClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;/rC:-1.1513,.4823,-.6394;-.8797,1.8419,-.4453;-.0351,-.1934,-1.0327;.5974,1.9174,-.4374;.9839,.5944,-.6497;1.5741,2.7728,.0725;2.0862,-.0049,-.0822;2.8042,2.2286,.4478;1.3669,3.8195,.2605;3.0491,.8472,.4467;3.5633,2.8845,.857;3.9462,.4638,.9168;-1.9277,2.6204,.0389;-1.812,3.684,.212;-3.1118,1.9715,.3976;-3.9327,2.5613,.7893;-3.2217,.5751,.4003;-2.1959,-.2372,-.1001;-4.0889,.1175,.864;-1.8805,-1.7809,.1901;1.9186,-1.4362,.1377;2.1694,-2.2546,-1.0708;3.2286,-2.215,-1.3372;1.8771,-3.2829,-.8575;1.5606,-1.8789,-1.8901;2.6557,-1.9477,1.3042;2.3308,-2.972,1.487;3.7335,-1.9402,1.1238;2.4201,-1.3358,2.1741;.5869,-1.6273,.4181;-.3955,-1.7956,.6492;-2.743,-2.488,1.6411;-1.8375,-2.9099,-1.26; Gaussian 16 GINC-IRENE4499 PENASFRA cl_dibenzofuran 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 0 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,32,33,21,3;31/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4;/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0ClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;/rC:-1.1513,.4823,-.6394;-.8797,1.8419,-.4453;-.0351,-.1934,-1.0327;.5974,1.9174,-.4374;.9839,.5944,-.6497;1.5741,2.7728,.0725;2.0862,-.0049,-.0822;2.8042,2.2286,.4478;1.3669,3.8195,.2605;3.0491,.8472,.4467;3.5633,2.8845,.857;3.9462,.4638,.9168;-1.9277,2.6204,.0389;-1.812,3.684,.212;-3.1118,1.9715,.3976;-3.9327,2.5613,.7893;-3.2217,.5751,.4003;-2.1959,-.2372,-.1001;-4.0889,.1175,.864;-1.8805,-1.7809,.1901;1.9186,-1.4362,.1377;2.1694,-2.2546,-1.0708;3.2286,-2.215,-1.3372;1.8771,-3.2829,-.8575;1.5606,-1.8789,-1.8901;2.6557,-1.9477,1.3042;2.3308,-2.972,1.487;3.7335,-1.9402,1.1238;2.4201,-1.3358,2.1741;.5869,-1.6273,.4181;-.3955,-1.7956,.6492;-2.743,-2.488,1.6411;-1.8375,-2.9099,-1.26; cl_dibenzofuran 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 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 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 1.4 1.3628 1.3784 1.4791 1.3924 1.3438 1.3946 1.3949 1.377 1.3964 1.0834 1.3903 1.4577 1.403 1.0835 1.083 1.0838 1.3971 1.0841 1.4007 1.4009 1.0847 1.6021 1.5544 1.8301 1.8383 1.4809 1.4716 1.3743 1.0929 1.0901 1.0876 1.09 1.0929 1.0893 1.0232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt 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 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 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 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 22 22 22 22 22 22 26 26 26 26 26 26 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 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 111.2629 126.8539 118.3459 104.1286 116.4336 136.1583 104.3704 103.1504 137.0988 116.3197 112.9173 117.9926 124.8874 118.428 121.4608 119.8918 116.3873 113.4183 128.6085 122.4967 118.8686 118.2959 118.8753 121.4579 119.5268 121.5921 117.8724 120.352 118.8071 122.0066 118.8361 121.3303 118.9553 119.5704 113.0767 115.1297 129.657 115.0319 116.9638 113.5264 113.58 113.7845 106.1826 111.7113 104.6988 105.9804 110.0604 108.4349 109.2134 109.9786 110.2632 108.8524 108.0805 111.1466 109.233 109.1517 109.2361 109.9512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 21 21 30 30 31 31 2 2 -1 -2 181.8147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8323 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 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 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 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 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 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 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 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 32 33 32 33 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -13.2583 -176.1457 144.9274 -17.96 20.4262 -139.8277 16.5293 -148.5032 173.3579 8.3253 0.9205 -156.0457 158.5623 1.5962 -179.4872 5.4208 24.8407 -150.2513 -20.0877 138.0338 11.9785 -144.3722 174.6913 18.3406 148.8808 -25.7305 -5.9634 179.4254 -172.5497 -5.6483 -17.285 149.6164 -6.0007 -179.1994 168.6976 -4.5011 4.0086 179.6854 -160.5575 15.1193 81.8483 -148.8458 -32.6672 -113.2098 16.0961 132.2747 7.1095 -168.6524 -179.6547 4.5834 179.1638 6.0408 4.0083 -169.1147 -7.2476 168.3705 179.6313 -4.7506 -3.3933 158.9257 -178.9849 -16.6659 147.1837 -75.7742 -14.8399 122.2022 68.1123 -171.5475 -53.0665 -62.2361 58.1041 176.5852 -176.4916 -56.1514 62.3297 170.1463 -70.0976 51.398 -59.6111 60.145 -178.3595 53.8494 173.6055 -64.8989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00357 0.00960 0.01148 0.01560 0.01676 0.01681 0.01784 0.01817 0.01943 0.02043 0.02214 0.02269 0.02415 0.02507 0.02715 0.02892 0.03033 0.03112 0.03153 0.03409 0.04055 0.04331 0.04733 0.04760 0.04825 0.04864 0.04889 0.05896 0.09203 0.10874 0.10972 0.11129 0.11631 0.11657 0.11900 0.12152 0.12227 0.12990 0.13630 0.13973 0.15197 0.15330 0.16214 0.16764 0.17066 0.17494 0.17739 0.18493 0.19148 0.19347 0.19482 0.19734 0.20305 0.20696 0.21947 0.22429 0.24701 0.25240 0.26323 0.29497 0.31895 0.33174 0.33613 0.34206 0.34318 0.34704 0.34905 0.35042 0.35414 0.35622 0.35737 0.35993 0.36194 0.36274 0.36332 0.36598 0.36865 0.37581 0.37870 0.41426 0.42668 0.43536 0.46504 0.47377 0.48031 0.50459 0.51839 0.75106 0.96086 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 71.92 degrees. 1 2 1 0.00029057 0.00000011 0.00000000 0.00000010 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.64553 2.57530 2.60471 2.79505 2.63127 2.53933 2.63542 2.63596 2.60218 2.63880 2.04740 2.62727 2.75473 2.65124 2.04749 2.04655 2.04801 2.64017 2.04862 2.64686 2.64733 2.04974 3.02748 2.93733 3.45846 3.47388 2.79850 2.78093 2.59698 2.06532 2.05996 2.05532 2.05983 2.06526 2.05851 1.93355 1.94190 2.21402 2.06552 1.81739 2.03215 2.37641 1.82161 1.80031 2.39283 2.03016 1.97078 2.05936 2.17970 2.06696 2.11989 2.09251 2.03134 1.97952 2.24464 2.13797 2.07465 2.06465 2.07476 2.11984 2.08614 2.12218 2.05726 2.10054 2.07357 2.12942 2.07408 2.11761 2.07616 2.08690 1.97356 2.00939 2.26294 2.00769 2.04140 1.98141 1.98235 1.98591 1.85324 1.94973 1.82734 1.84971 1.92092 1.89255 1.90613 1.91949 1.92446 1.89983 1.88636 1.93987 1.90648 1.90506 1.90653 1.91901 3.17327 3.15612 -0.23140 -3.07432 2.52946 -0.31346 0.35650 -2.44045 0.28849 -2.59187 3.02567 0.14530 0.01607 -2.72351 2.76743 0.02786 -3.13264 0.09461 0.43355 -2.62238 -0.35060 2.40914 0.20906 -2.51977 3.04894 0.32010 2.59846 -0.44908 -0.10408 3.13156 -3.01156 -0.09858 -0.30168 2.61130 -0.10473 -3.12762 2.94433 -0.07856 0.06996 3.13610 -2.80226 0.26388 1.42852 -2.59785 -0.57015 -1.97588 0.28093 2.30863 0.12408 -2.94354 -3.13557 0.07999 3.12700 0.10543 0.06996 -2.95161 -0.12649 2.93862 3.13516 -0.08291 -0.05922 2.77378 -3.12388 -0.29087 2.56884 -1.32251 -0.25900 2.13283 1.18878 -2.99407 -0.92619 -1.08622 1.01411 3.08199 -3.08036 -0.98003 1.08786 2.96961 -1.22343 0.89706 -1.04041 1.04973 -3.11296 0.93985 3.02999 -1.13270 -0.00008 -0.00042 -0.00042 0.00011 0.00000 -0.00049 -0.00016 -0.00001 -0.00063 0.00017 -0.00000 0.00001 0.00003 0.00019 0.00000 -0.00000 -0.00000 0.00012 0.00000 0.00013 0.00000 0.00000 0.00012 -0.01187 -0.00000 0.00001 0.00000 -0.00000 -0.00719 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00574 0.00027 0.00012 -0.00042 -0.00024 -0.00001 0.00020 -0.00019 -0.00017 0.00017 -0.00005 0.00030 -0.00062 0.00025 -0.00015 0.00008 0.00006 0.00003 -0.00096 0.00092 0.00001 -0.00001 -0.00000 -0.00014 0.00007 0.00007 0.00005 -0.00010 0.00003 -0.00000 -0.00001 -0.00000 -0.00010 0.00004 0.00006 0.00004 -0.00053 0.00046 0.00001 -0.00000 -0.00001 -0.00001 0.00009 -0.00013 -0.00004 -0.00009 0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00030 -0.00040 -0.00015 -0.00004 -0.00034 -0.00024 0.00013 0.00018 0.00021 0.00020 0.00014 0.00013 0.00009 0.00028 -0.00014 0.00006 -0.00004 0.00006 0.00024 0.00033 -0.00006 -0.00016 -0.00000 0.00033 -0.00008 0.00025 -0.00036 -0.00020 -0.00013 0.00002 0.00001 0.00009 -0.00012 -0.00005 0.00001 0.00010 -0.00014 -0.00005 -0.00010 -0.00006 0.00013 0.00017 0.00016 0.00016 0.00035 0.00005 0.00005 0.00024 0.00013 0.00010 0.00004 0.00001 -0.00005 0.00006 0.00004 0.00016 -0.00010 -0.00013 0.00002 -0.00002 -0.00002 -0.00021 0.00002 -0.00017 -0.00005 -0.00007 0.00006 0.00004 0.00009 0.00009 0.00009 0.00002 0.00002 0.00002 -0.00012 -0.00012 -0.00012 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00004 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 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6.520245 5.316902 3.650337 2.640824 0.000000 3.516107 4.915327 3.267947 5.468858 4.540117 6.760770 5.022112 7.132057 7.606884 6.395861 8.199130 7.040703 5.681468 6.756187 5.310265 6.206710 4.100950 2.935427 4.329599 1.838296 4.270123 4.064533 5.114125 3.754962 3.606545 5.262114 4.992550 6.136759 5.691940 3.215419 2.639338 3.068325 0.000000 0.4162689 0.2887907 0.2035699 1 -1617.10515903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 1.55D+02 6.98D+00. AX will form 48 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 1.66D+01 4.52D-01. 99 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 4.58D-01 1.20D-01. 99 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 5.40D-03 1.02D-02. 99 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 5.53D-05 6.13D-04. 99 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 5.00D-07 5.19D-05. 99 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 4.13D-09 5.51D-06. 54 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 3.14D-11 4.64D-07. 4 vectors produced by pass 8 Test12= 3.44D-14 1.00D-09 XBig12= 2.27D-13 2.93D-08. 3 vectors produced by pass 9 Test12= 3.44D-14 1.00D-09 XBig12= 1.52D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 754 with 102 vectors. Isotropic polarizability for W= 0.000000 258.23 Bohr**3. 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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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|33 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10455 0.88443 0.20847 0.23266 0.18595 0.76764 0.49230 0.52281 0.46262 0.42381 0.10270 0.11776 0.32364 0.11768 0.30468 1.23305 0.06319 0.01329 0.02101 0.01729 0.03398 0.03708 1.10434 0.88477 0.22049 0.23236 0.18758 0.75015 0.51576 0.52894 0.47521 0.41602 0.14645 0.18071 0.35889 -0.90446 -0.06062 0.16631 -0.13225 0.00664 0.01217 0.00985 0.02837 0.01632 1.08449 0.90864 0.27076 0.34867 0.35518 0.99564 0.60684 0.73426 0.74105 0.84122 0.33853 0.49066 0.57723 -0.15570 -0.05941 -0.11154 -0.03832 0.00230 0.00369 0.00295 0.00259 0.00680 1.10438 0.88473 0.22286 0.23210 0.18315 0.75338 0.52240 0.52696 0.46532 0.42767 0.16167 0.17702 0.34551 -0.47351 0.03509 -0.13223 -0.12482 0.00675 0.01343 0.00992 0.02634 0.01864 1.10444 0.88448 0.21415 0.23254 0.19013 0.76456 0.49939 0.52237 0.47139 0.38134 0.10710 0.11341 0.30986 -0.12156 0.41049 0.51956 0.06195 0.01505 0.02113 0.01855 0.03143 0.03765 1.10442 0.88471 0.22722 0.23153 0.17723 0.75314 0.52074 0.52311 0.44555 0.47630 0.17691 0.24636 0.33544 -0.06771 -0.08352 0.04525 -0.02720 0.00667 0.01046 0.00619 0.01890 0.01636 1.10437 0.88471 0.23860 0.19761 0.20134 0.74717 0.53678 0.47606 0.49156 0.40192 0.19810 0.02725 0.36549 -0.12309 0.25774 -0.01551 -0.17279 0.01140 0.01083 0.01382 0.02683 0.02489 1.10442 0.88477 0.22507 0.23006 0.18030 0.75299 0.51440 0.52261 0.45163 0.44793 0.24252 0.19131 0.35128 0.15126 -0.00816 0.00676 -0.01444 0.00428 0.00737 0.01028 0.01614 0.01958 0.27096 0.49108 0.01982 -0.03934 0.00464 0.01428 0.00592 1.10439 0.88471 0.21956 0.23310 0.18582 0.75125 0.50346 0.52912 0.45938 0.47593 0.23965 0.17957 0.36165 0.29694 0.12933 -0.13679 0.07476 0.00515 0.00634 0.01297 0.01473 0.01811 0.27192 0.49059 0.01579 -0.04871 0.00945 0.00799 0.00725 0.27103 0.48805 0.03468 -0.02634 0.01200 0.00558 0.00788 1.10442 0.88471 0.22822 0.23167 0.17596 0.75395 0.52240 0.52240 0.44293 0.47209 0.17684 0.24894 0.33852 0.06546 0.00186 0.08900 0.01050 0.00663 0.01084 0.00588 0.01987 0.01585 0.27137 0.49273 0.02592 -0.03790 0.00444 0.01442 0.00596 1.10441 0.88476 0.22373 0.23357 0.17897 0.75299 0.51206 0.52678 0.44947 0.44922 0.24049 0.18341 0.35601 0.24364 0.02921 0.03219 0.00608 0.00410 0.00679 0.01024 0.01617 0.02005 0.27229 0.49270 0.02366 -0.04781 0.01030 0.00714 0.00713 1.10447 0.88470 0.22049 0.23415 0.17678 0.75781 0.50797 0.53011 0.44102 0.47327 0.26325 0.16791 0.34892 -0.15124 -0.00527 -0.17849 0.02896 0.00486 0.00689 0.01212 0.01775 0.01797 1.10440 0.88472 0.22090 0.23890 0.17739 0.75339 0.51019 0.55176 0.44571 0.44907 0.17408 0.22872 0.33820 -0.36598 -0.48856 -0.37435 -0.07354 0.00705 0.00927 0.00922 0.01370 0.01718 0.27200 0.48317 0.03282 -0.03911 0.01100 0.00624 0.00732 1.13305 0.85517 0.09584 0.17291 0.12716 0.64251 0.28927 0.42950 0.37256 0.28694 0.25325 0.16324 0.04644 0.19671 0.14637 0.16194 0.09214 0.04156 0.03085 0.04784 0.03721 0.02127 1.09550 0.89594 0.29088 0.23826 0.24493 0.85405 0.65183 0.56727 0.57802 0.74438 0.54495 0.34816 0.37425 -0.31750 -0.03867 -0.05680 -0.05809 0.00799 0.00631 0.00897 0.00789 0.00505 1.10438 0.88480 0.22846 0.21357 0.19456 0.74125 0.53773 0.51058 0.47569 0.49995 0.33697 0.28756 0.21018 0.10379 0.02037 -0.00149 -0.02452 0.01217 0.01242 0.01446 0.01429 0.00519 0.27132 0.47710 0.02472 0.00072 0.01283 0.00413 0.00421 0.27137 0.47430 0.01400 -0.00028 0.00549 0.01252 0.00358 0.27130 0.46209 -0.00370 -0.00187 0.00816 0.00517 0.00897 1.10435 0.88488 0.21618 0.22521 0.19712 0.73791 0.51510 0.53246 0.48009 0.50916 0.28758 0.34301 0.20964 0.13490 -0.01207 0.02039 -0.04684 0.01422 0.01159 0.01271 0.01527 0.00554 0.27115 0.47244 0.01748 0.01524 0.00506 0.01249 0.00398 0.27175 0.47347 0.03290 -0.00067 0.01313 0.00466 0.00364 0.27130 0.46996 0.01107 -0.00309 0.00464 0.00726 0.00966 0.19082 0.39406 0.07613 0.17287 0.03895 0.00263 0.00366 0.25139 0.57797 0.30969 -0.15741 0.00883 0.00108 0.00173 0.77751 1.18744 0.89438 1.08853 0.98547 1.07055 -0.07384 -0.09062 -0.07054 -0.04962 1.54325 1.54222 1.54533 0.42648 0.42836 0.42258 0.36979 0.38109 0.34949 0.99466 1.02311 0.92412 0.48693 0.53504 0.36293 0.00379 0.00488 0.00389 0.00135 0.00162 0.77751 1.18744 0.89441 1.08848 0.98561 1.06430 -0.04588 -0.09105 -0.04348 -0.05826 1.54181 1.54365 1.54533 0.42915 0.42565 0.42256 0.38475 0.36699 0.34945 1.03984 0.97397 0.92382 0.56309 0.45952 0.37046 0.00372 0.00182 0.00696 0.00175 0.00097 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 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 H H Cl Cl -1.670576 0.856006 0.053454 0.613270 -0.789431 -0.028046 0.094923 -0.292369 0.232637 -0.549125 0.245722 0.207119 -0.328963 0.223053 -0.464353 0.234584 0.135601 1.168545 0.226562 -0.643735 0.006412 -0.382359 0.204975 0.219025 0.249883 -0.398401 0.202153 0.201123 0.229205 0.120891 0.006717 -0.070172 -0.114331 -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 32 33 C C O C C C C C C C C C C B N C C Cl Cl -1.670576 0.856006 0.053454 0.613270 -0.789431 0.204591 0.094923 -0.046647 -0.342006 -0.105910 -0.229768 0.362163 1.168545 -0.637019 0.127303 0.291524 0.234081 -0.070172 -0.114331 0.00000 328.907 9.755 274.848 -4.624 7.992 170.935 295.347 6.173 261.135 -4.760 10.339 186.898 -1465.5396 0.0017 0.0022 0.0026 6.0251 12.0433 13.2815 53.5590 76.8868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1465.5395 53.5017 76.8048 101.4664 107.5100 124.7691 137.7990 167.7245 183.4341 203.4050 232.9117 256.8953 275.2427 290.5165 292.0054 316.1865 343.2819 371.8685 411.3673 436.2696 458.0220 519.6238 555.6846 568.0313 573.5208 591.8772 609.1842 639.7545 665.2111 685.9893 694.4784 759.3393 763.7166 783.9309 805.7325 810.2934 826.7980 873.3883 898.4086 899.7540 913.2074 926.7326 934.7643 962.3239 996.2641 1003.9820 1022.4098 1062.9694 1077.9303 1081.7675 1116.5849 1146.9340 1188.4469 1191.4930 1200.5644 1211.4736 1225.6073 1260.3624 1274.6463 1297.1102 1303.9081 1326.3977 1344.1616 1370.1847 1428.5013 1447.0791 1452.3177 1466.4906 1477.5478 1484.9389 1491.9302 1495.8628 1496.5790 1514.3280 1519.7699 1526.0403 1534.8124 1641.7030 1652.8258 1664.7091 1698.1396 3060.0657 3062.0949 3148.4696 3151.4620 3172.4965 3185.0992 3190.5078 3201.2269 3202.5713 3214.4365 3214.9370 3224.6619 1.1620 6.0407 10.3759 5.0157 7.3126 4.8593 3.1655 4.7156 4.7064 3.8094 1.1824 4.8447 1.2767 3.5958 5.3959 3.2430 6.4539 5.2461 3.8667 4.0458 4.0693 4.3723 5.1879 3.7840 5.4904 4.7005 4.9365 4.7104 5.8327 4.8438 6.1236 1.8470 3.3355 1.5851 3.5503 3.0117 3.4407 4.2593 3.7146 2.2145 1.4801 2.1761 1.5082 1.8859 1.3219 1.3350 2.1607 1.6580 1.9893 1.8971 1.2506 3.1395 1.2855 1.3723 1.4992 2.0043 3.5943 2.9689 2.0340 2.7630 1.8898 3.1805 4.4112 3.8927 1.2170 2.1437 1.2702 1.1510 1.6769 1.2980 1.1128 1.1124 1.2918 1.1011 1.2196 2.7832 2.1495 7.2788 6.8234 8.3366 9.1749 1.0353 1.0351 1.1033 1.1039 1.1063 1.1052 1.0871 1.0877 1.0919 1.0965 1.0933 1.0960 1.4704 0.0102 0.0361 0.0304 0.0498 0.0446 0.0354 0.0782 0.0933 0.0929 0.0378 0.1884 0.0570 0.1788 0.2711 0.1910 0.4481 0.4274 0.3855 0.4537 0.5030 0.6956 0.9438 0.7194 1.0640 0.9702 1.0794 1.1359 1.5207 1.3430 1.7401 0.6275 1.1462 0.5739 1.3580 1.1651 1.3858 1.9143 1.7665 1.0563 0.7272 1.1011 0.7764 1.0290 0.7730 0.7928 1.3307 1.1038 1.3619 1.3080 0.9187 2.4332 1.0697 1.1479 1.2732 1.7332 3.1810 2.7787 1.9470 2.7389 1.8930 3.2968 4.6958 4.3059 1.4632 2.6448 1.5786 1.4585 2.1569 1.6863 1.4594 1.4666 1.7046 1.4878 1.6597 3.8187 2.9833 11.5584 10.9827 13.6119 15.5883 5.7119 5.7181 6.4435 6.4593 6.5602 6.6063 6.5201 6.5673 6.5980 6.6750 6.6577 6.7144 9970.3948 1.3465 0.9512 10.0575 1.3195 1.6705 2.9134 4.0692 0.6530 4.6981 2.4936 0.6006 2.1566 2.9153 1.3865 0.8739 0.3084 2.8723 3.0166 12.4014 11.3829 19.1846 0.6014 11.0683 13.2267 11.8027 5.1744 30.1852 18.8694 45.2112 10.9823 25.9153 118.1412 104.7510 6.1033 39.4641 52.7992 11.8105 43.7547 108.3119 19.2108 95.6298 0.3650 72.3352 2.4496 3.2036 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