Gaussian 16 GINC-IRENE6030 PENASFRA cl_dibenzofuran AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 279.87289999999996 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/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/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/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;s20;s20;/rC:2.0994,2.167,.1959;1.9086,2.5335,-1.1402;1.6204,3.1178,1.0391;1.256,3.8286,-1.1015;1.1183,4.1254,.2517;.7673,4.7065,-2.07;.5101,5.2914,.7395;.1532,5.8614,-1.6222;.8583,4.4869,-3.1267;.0331,6.1508,-.257;-.2424,6.573,-2.338;-.4455,7.0781,.0289;2.3326,1.675,-2.149;2.1941,1.9368,-3.1919;2.9371,.4746,-1.7942;3.2737,-.207,-2.5661;3.1169,.1365,-.4537;2.7044,.9747,.5928;3.5934,-.8058,-.2076;2.9328,.5695,2.0615;.3548,5.5234,2.1082;1.5509,5.4097,2.9373;2.2286,6.2643,2.788;1.2511,5.3854,3.9867;2.0875,4.4897,2.7198;-.4803,6.6447,2.4901;-.6527,6.5959,3.5667;-.0228,7.6212,2.2622;-1.4488,6.5852,1.9903;2.4634,1.6499,3.5138;3.7259,-1.0693,2.4885; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_dibenzofuran.log nprocshared=128 mem=30GB chk=cl_dibenzofuran.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 cl_dibenzofuran 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 1.3985 1.3581 1.3948 1.4507 1.3908 1.3738 1.3921 1.3956 1.4026 1.3826 1.0831 1.3997 1.3969 1.4007 1.0841 1.0819 1.0842 1.39 1.0833 1.3941 1.4028 1.0842 1.5406 1.87 1.87 1.4597 1.4494 1.1009 1.0917 1.087 1.0913 1.1022 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 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 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 30 7 7 22 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 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 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 111.1989 123.713 125.0881 105.6486 119.3151 135.036 106.6494 105.1196 134.4709 120.3834 111.3801 124.6654 123.9336 117.1457 121.3419 121.5103 114.2386 121.8064 123.8993 121.7586 119.7745 118.465 122.5357 119.267 118.197 120.6428 118.72 120.6372 119.7741 120.7237 119.5022 122.3097 119.0624 118.6279 115.2179 124.0866 120.6942 123.4522 120.7354 115.8113 116.9026 116.7897 112.5027 111.5258 108.8292 110.9041 108.4608 109.0217 108.0025 108.4402 113.0616 110.39 108.0073 108.0098 108.7844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 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 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 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 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 23 24 25 23 24 25 27 28 29 27 28 29 0.1487 -179.6815 -179.9022 0.2676 -0.458 179.5938 -0.2963 179.298 179.6457 -0.7599 0.2152 -177.8481 -179.9943 1.9424 179.908 -0.078 0.1394 -179.8466 0.6078 179.0005 -0.5107 -178.9174 177.8873 -0.5193 177.8598 -1.6234 0.0272 -179.456 -177.8003 -0.416 0.3957 177.78 0.5465 -179.9694 -179.9712 -0.4871 0.1938 -179.6195 -177.128 3.0586 52.5417 -169.9852 -130.332 7.1412 -0.6804 179.1349 179.829 -0.3558 179.9825 -0.0561 -0.0035 179.9579 0.016 -179.8843 179.9775 0.0773 0.1524 -179.4569 -179.9469 0.4438 -1.5648 178.8412 178.0084 -1.5856 73.2986 -167.0881 -48.4169 -65.9248 53.6885 172.3597 170.0549 -70.2006 51.9143 -50.6725 69.0719 -168.8131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00828 0.01032 0.01649 0.01696 0.01820 0.01959 0.01991 0.02039 0.02088 0.02092 0.02108 0.02112 0.02124 0.02150 0.02163 0.02188 0.02190 0.02193 0.02203 0.02218 0.02248 0.02459 0.06486 0.07201 0.07272 0.07606 0.07707 0.15587 0.15925 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16032 0.16053 0.16576 0.20937 0.21360 0.21735 0.22107 0.22149 0.23194 0.23560 0.24686 0.24900 0.24993 0.25025 0.25325 0.27999 0.30136 0.33435 0.33515 0.33583 0.34611 0.34655 0.34663 0.35027 0.35492 0.35504 0.35595 0.35624 0.35666 0.35836 0.36785 0.36908 0.37778 0.38696 0.40688 0.41671 0.42804 0.43548 0.44775 0.45697 0.46019 0.46224 0.46727 0.47314 0.47810 0.48144 0.48827 0.49651 0.55453 -1.44245251e-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 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 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 2.64675 2.56385 2.64860 2.74020 2.62499 2.59515 2.62805 2.63732 2.65034 2.61268 2.04672 2.64470 2.63959 2.64724 2.04863 2.04459 2.04877 2.62597 2.04701 2.62982 2.66037 2.04714 2.91692 3.32730 3.34785 2.75817 2.73903 2.08047 2.06323 2.05419 2.06233 2.08282 2.06257 1.93385 2.15923 2.19010 1.84757 2.08876 2.34684 1.86693 1.83362 2.34762 2.10144 1.94276 2.17614 2.16390 2.04389 2.11863 2.12062 1.99338 2.12543 2.16342 2.12529 2.09029 2.06757 2.13839 2.08157 2.06322 2.10621 2.06901 2.10797 2.09271 2.10626 2.08422 2.14604 2.06859 2.06856 1.99706 2.18044 2.10568 2.15971 2.10439 2.01907 2.03864 2.03839 1.96299 1.94627 1.90012 1.93559 1.89311 1.90244 1.88483 1.89252 1.97320 1.92660 1.88489 1.88538 1.89887 0.00065 -3.13677 3.13844 0.00101 -0.00586 3.13962 -0.00178 3.13754 3.13544 -0.00842 0.00471 -3.10114 3.14123 0.03538 3.14047 -0.00046 0.00449 -3.13643 0.00914 3.12177 -0.00859 -3.12146 3.10345 -0.00942 3.10128 -0.03063 -0.00029 -3.13220 -3.10065 -0.00438 0.00840 3.10467 0.01019 -3.14020 -3.14109 -0.00830 0.00180 -3.13616 -3.09335 0.05188 0.92749 -2.95944 -2.26394 0.13232 -0.01130 3.12670 3.13899 -0.00621 3.14148 0.00084 0.00055 -3.14009 -0.00178 3.14140 3.14076 0.00076 0.00215 -3.13728 -3.14103 0.00272 -0.03880 3.10816 3.10039 -0.03583 1.28970 -2.90539 -0.83399 -1.13750 0.95060 3.02200 2.96705 -1.22657 0.90491 -0.88883 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-0.00004 0.00007 0.00007 -0.00013 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00021 0.00013 0.00020 0.00012 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00025 -0.00026 -0.00025 -0.00025 0.00019 0.00018 0.00019 0.00024 0.00024 0.00025 -0.00001 -0.00002 -0.00001 -0.00008 -0.00008 -0.00008 0.00001 -0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00004 -0.00000 -0.00003 0.00001 0.00001 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0.00002 0.00003 0.00001 0.00002 0.00002 0.00014 0.00001 0.00013 0.00006 0.00012 -0.00006 -0.00001 0.00004 0.00004 0.00004 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00003 0.00005 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00005 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00017 0.00003 -0.00009 0.00005 -0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00006 0.00001 -0.00001 0.00010 0.00007 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00005 -0.00004 0.00002 0.00024 0.00022 0.00027 0.00026 0.00002 -0.00003 0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00003 -0.00000 0.00002 0.00003 0.00014 0.00001 0.00012 -0.00019 -0.00014 -0.00031 -0.00026 0.00022 0.00023 0.00023 0.00018 0.00019 0.00019 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 2.64674 2.56381 2.64859 2.74021 2.62499 2.59515 2.62806 2.63732 2.65035 2.61268 2.04672 2.64471 2.63964 2.64724 2.04863 2.04459 2.04877 2.62599 2.04701 2.62980 2.66038 2.04714 2.91686 3.32733 3.34790 2.75817 2.73904 2.08047 2.06324 2.05419 2.06234 2.08282 2.06256 1.93387 2.15924 2.19007 1.84755 2.08875 2.34688 1.86694 1.83364 2.34762 2.10143 1.94274 2.17614 2.16392 2.04390 2.11863 2.12062 1.99336 2.12540 2.16347 2.12529 2.09029 2.06757 2.13840 2.08157 2.06321 2.10621 2.06901 2.10797 2.09271 2.10627 2.08420 2.14602 2.06859 2.06858 1.99708 2.18039 2.10571 2.15971 2.10439 2.01907 2.03865 2.03846 1.96293 1.94625 1.90012 1.93559 1.89312 1.90244 1.88484 1.89252 1.97319 1.92661 1.88489 1.88538 1.89888 0.00060 -3.13681 3.13845 0.00103 -0.00584 3.13957 -0.00183 3.13738 3.13547 -0.00851 0.00477 -3.10114 3.14128 0.03537 3.14045 -0.00044 0.00448 -3.13641 0.00916 3.12181 -0.00864 -3.12152 3.10346 -0.00943 3.10138 -0.03056 -0.00026 -3.13220 -3.10067 -0.00437 0.00840 3.10470 0.01016 -3.14023 -3.14109 -0.00830 0.00180 -3.13611 -3.09338 0.05190 0.92773 -2.95922 -2.26366 0.13257 -0.01128 3.12666 3.13901 -0.00624 3.14145 0.00080 0.00057 -3.14008 -0.00177 3.14144 3.14076 0.00078 0.00219 -3.13713 -3.14102 0.00284 -0.03899 3.10802 3.10008 -0.03610 1.28992 -2.90517 -0.83376 -1.13731 0.95079 3.02219 2.96695 -1.22668 0.90481 -0.88892 1.20063 -2.95106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000795 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151544e-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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 1.4006 1.3567 1.4016 1.4501 1.3891 1.3733 1.3907 1.3956 1.4025 1.3826 1.0831 1.3995 1.3968 1.4009 1.0841 1.082 1.0842 1.3896 1.0832 1.3916 1.4078 1.0833 1.5436 1.7607 1.7716 1.4596 1.4494 1.1009 1.0918 1.087 1.0913 1.1022 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 7 7 22 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 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 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.8014 123.7148 125.4834 105.8581 119.6773 134.464 106.967 105.0587 134.5084 120.4036 111.3122 124.6835 123.9821 117.1065 121.3887 121.5024 114.2121 121.778 123.9549 121.77 119.7649 118.4632 122.5209 119.2651 118.2137 120.6767 118.5455 120.7777 119.9032 120.6799 119.4169 122.9591 118.5212 118.5196 114.4233 124.93 120.6466 123.7422 120.5728 115.6843 116.8056 116.7911 112.471 111.5129 108.8689 110.9011 108.4673 109.0015 107.993 108.4334 113.0562 110.3862 107.9965 108.0245 108.7971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 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 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 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 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 23 24 25 23 24 25 27 28 29 27 28 0.0373 -179.7238 179.8192 0.058 -0.336 179.8869 -0.1021 179.768 179.6475 -0.4825 0.27 -177.682 179.9792 2.0273 179.9355 -0.0263 0.2574 -179.7045 0.5238 178.8643 -0.4922 -178.8465 177.8145 -0.5398 177.6904 -1.7549 -0.0164 -179.4617 -177.6543 -0.2509 0.4812 177.8846 0.5841 -179.9203 -179.9713 -0.4756 0.1031 -179.6886 -177.2357 2.9726 53.1413 -169.5636 -129.7139 7.5811 -0.6473 179.1464 179.8507 -0.3556 179.9934 0.0481 0.0316 -179.9137 -0.1022 179.9891 179.9522 0.0434 0.1234 -179.7527 -179.9678 0.156 -2.2231 178.0845 177.6393 -2.0531 73.8942 -166.4667 -47.7844 -65.1737 54.4654 173.1478 169.9997 -70.2774 51.8475 -50.926 68.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 31 17 No pseudopotential on this center. 31 31 31 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 0 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/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/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/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;s20;s20;/rC:2.0994,2.167,.1959;1.9086,2.5335,-1.1402;1.6204,3.1178,1.0391;1.256,3.8286,-1.1014;1.1183,4.1254,.2517;.7673,4.7065,-2.07;.5102,5.2914,.7395;.1532,5.8614,-1.6222;.8583,4.4869,-3.1267;.0331,6.1508,-.257;-.2424,6.573,-2.338;-.4455,7.0781,.0289;2.3326,1.675,-2.149;2.1941,1.9368,-3.1919;2.9372,.4746,-1.7942;3.2737,-.207,-2.5661;3.1169,.1365,-.4537;2.7044,.9746,.5928;3.5934,-.8058,-.2075;2.9328,.5695,2.0615;.3548,5.5234,2.1082;1.5509,5.4097,2.9373;2.2286,6.2643,2.788;1.2511,5.3854,3.9867;2.0875,4.4897,2.7198;-.4803,6.6447,2.4901;-.6527,6.5959,3.5667;-.0228,7.6212,2.2622;-1.4488,6.5852,1.9903;2.4634,1.6499,3.5138;3.7259,-1.0693,2.4885; 0.000000 1.398535 0.000000 1.358092 2.274631 0.000000 2.270486 1.450744 2.284698 0.000000 2.191104 2.257490 1.373819 1.392130 0.000000 3.654782 2.624679 3.594151 1.395568 2.418867 0.000000 3.547239 3.618754 2.459023 2.466871 1.402630 2.881278 0.000000 4.554287 3.793270 4.094186 2.370614 2.730651 1.382578 2.455640 0.000000 4.238108 2.977413 4.450701 2.166357 3.407563 1.083086 3.964353 2.156360 0.000000 4.510549 4.169264 3.660355 2.757073 2.353407 2.431511 1.399703 1.400737 3.418307 0.000000 5.596198 4.730703 5.178140 3.362495 3.814269 2.139021 3.417621 1.084097 2.487079 2.141230 0.000000 5.533766 5.249948 4.579508 3.838234 3.348609 3.391264 2.147198 2.136542 4.286218 1.081934 2.428667 0.000000 2.407263 1.390804 3.571100 2.625689 3.638987 3.412658 4.974261 4.749036 3.322088 5.375901 5.536896 6.454001 0.000000 3.396949 2.155674 4.430045 2.971314 4.219662 3.311390 5.435547 4.693773 2.879479 5.571481 5.306605 6.616139 1.084197 0.000000 2.743499 2.392599 4.092455 3.815125 4.563153 4.763697 5.959180 6.066091 4.711194 6.558646 6.898979 7.640134 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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 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 31 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 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260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 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 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|31 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 1.10459 0.88452 0.18554 0.21176 0.22351 0.76731 0.46515 0.49812 0.51398 0.43121 0.27577 0.08121 0.11295 0.48242 0.02769 0.07961 0.29466 0.02451 0.02131 0.03644 0.02007 0.01891 1.10431 0.88472 0.19054 0.21941 0.23661 0.75337 0.48012 0.51494 0.52974 0.38191 0.33794 0.23904 0.16928 -1.22154 -0.05873 -0.21119 -0.13728 0.02070 0.01146 0.01809 0.01196 0.01134 1.08453 0.90855 0.34181 0.28393 0.34174 0.99740 0.72143 0.62852 0.72336 0.86334 0.55059 0.39246 0.47916 -0.09003 -0.05505 -0.07535 -0.14273 0.00289 0.00343 0.00671 0.00237 0.00215 1.10432 0.88471 0.19003 0.21791 0.23733 0.75371 0.47754 0.51220 0.53228 0.36597 0.32519 0.23117 0.15866 -1.06724 -0.08666 -0.34095 -0.04221 0.02172 0.01376 0.01679 0.01195 0.01157 1.10448 0.88457 0.19996 0.20373 0.22530 0.75882 0.49504 0.48795 0.51485 0.44625 0.29606 0.07740 0.11885 0.79992 0.10993 0.20861 0.75613 0.02231 0.01958 0.03378 0.01902 0.01825 1.10435 0.88473 0.18937 0.22281 0.23018 0.74850 0.46720 0.51329 0.51790 0.46268 0.32587 0.20506 0.22154 -0.04067 0.00012 -0.13029 0.17117 0.01610 0.00772 0.01593 0.01011 0.00890 1.10445 0.88478 0.19137 0.22138 0.21691 0.75755 0.47421 0.51782 0.50809 0.37596 0.33918 0.20809 -0.00029 0.51917 -0.11151 0.19769 -0.08598 0.02728 0.01958 0.03141 0.01088 0.01002 1.10441 0.88473 0.18403 0.22128 0.23218 0.75410 0.45448 0.50649 0.52545 0.43380 0.33199 0.24322 0.20603 0.13708 0.01298 0.03015 -0.01938 0.01342 0.01211 0.01910 0.00767 0.00753 0.27134 0.49693 0.04071 -0.00912 0.00591 0.00505 0.01433 1.10436 0.88474 0.19246 0.21575 0.23337 0.74837 0.47127 0.49990 0.52521 0.45889 0.37776 0.27318 0.17468 -0.42948 0.01289 0.11597 -0.25248 0.01456 0.01222 0.01694 0.00518 0.00596 0.27244 0.49458 0.02300 -0.05616 0.00693 0.00893 0.00878 0.27291 0.48575 0.04357 -0.02217 0.00825 0.01253 0.00518 1.10445 0.88465 0.17699 0.22367 0.23466 0.75954 0.44139 0.51404 0.52783 0.46171 0.30232 0.19203 0.23004 0.07468 0.02872 -0.19786 0.14470 0.01613 0.00781 0.01670 0.01033 0.00927 0.27110 0.49447 0.02705 -0.01113 0.00534 0.00503 0.01436 1.10437 0.88474 0.18502 0.22185 0.23431 0.75167 0.45970 0.50881 0.52656 0.44523 0.34214 0.23461 0.20731 0.21393 0.02765 -0.02679 0.03417 0.01356 0.00976 0.01952 0.00725 0.00725 0.27194 0.49230 0.01710 -0.05916 0.00662 0.00865 0.00949 1.10449 0.88465 0.17413 0.21918 0.23802 0.76159 0.43449 0.50668 0.53262 0.45424 0.32819 0.27168 0.16001 0.36479 0.02841 0.08553 -0.02919 0.01828 0.01349 0.01682 0.00518 0.00633 1.10433 0.88485 0.18778 0.21611 0.23673 0.74442 0.47448 0.50871 0.55530 0.45133 0.35644 0.23853 0.16951 -0.13959 -0.15327 0.00824 0.31274 0.01511 0.00636 0.01388 0.00976 0.00930 0.27248 0.48149 0.04240 0.00971 0.00731 0.01299 0.00500 1.13307 0.85435 0.07769 0.13762 0.19854 0.68176 0.23436 0.37217 0.46166 0.23168 0.12159 -0.01943 0.10738 0.03217 0.06448 0.01005 0.10773 0.04611 0.03175 0.05373 0.02687 0.02630 1.09531 0.89604 0.25873 0.29546 0.24037 0.83730 0.59912 0.65847 0.56566 0.70306 0.39676 0.50284 0.32603 -0.28717 -0.03736 -0.08326 -0.07734 0.01033 0.00824 0.00499 0.00617 0.00527 1.10436 0.88493 0.19673 0.22832 0.21146 0.73669 0.48175 0.53610 0.50574 0.50738 0.21733 0.35871 0.28947 0.12999 -0.00650 0.00143 0.00338 0.01709 0.01407 0.00397 0.00940 0.02003 0.27174 0.48529 0.06278 -0.01549 0.00685 0.00973 0.00412 0.27333 0.48372 0.05904 -0.00803 0.00399 0.00517 0.01233 0.27273 0.46279 0.05502 0.07128 0.00629 0.01255 0.00499 1.10435 0.88492 0.21213 0.20056 0.22460 0.73751 0.50693 0.48998 0.52822 0.49069 0.27612 0.23150 0.35858 0.08357 -0.02220 -0.02091 0.04138 0.01544 0.00898 0.00605 0.02041 0.01517 0.27302 0.48073 0.05026 -0.00799 0.00460 0.00394 0.01302 0.27169 0.48037 0.06297 0.00083 0.00521 0.01073 0.00491 0.27295 0.47790 0.05802 0.00414 0.01120 0.00387 0.00660 0.77753 1.18742 0.89468 1.08799 0.99190 1.06404 -0.09595 -0.07873 -0.08723 -0.03540 1.54288 1.54304 1.54484 0.42725 0.42668 0.42333 0.37182 0.37409 0.35583 1.01822 0.98521 0.92591 0.50574 0.44074 0.35063 0.00446 0.00312 0.00784 0.00177 0.00180 0.77752 1.18742 0.89458 1.08822 0.99063 1.06552 -0.05943 -0.06933 -0.04359 -0.07236 1.54353 1.54626 1.54102 0.42606 0.42074 0.43056 0.36513 0.34073 0.39345 0.99754 0.88409 1.06014 0.47269 0.29242 0.52879 0.00286 0.00097 0.00357 0.00509 0.00593 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 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 Cl Cl -0.761244 1.513245 0.028786 1.470255 -1.800785 -0.152563 -0.418044 -0.302871 0.174838 0.338289 0.241497 0.193979 -0.163801 0.193795 -0.412616 0.253057 -0.579587 -0.211051 0.168620 0.008374 0.074965 -0.451829 0.174990 0.170453 0.114349 -0.393984 0.182428 0.163307 0.165316 0.038566 -0.020735 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 71 72 73 74 75 76 77 78 79 80 O O O O O V V V V V -0.389779 -0.364903 -0.332386 -0.310149 -0.280736 -0.021640 0.030078 0.038619 0.044407 0.049112 1.369960 1.240711 1.473153 1.264342 1.547226 1.270134 1.388517 0.171613 0.156628 0.183530 1.611193777166D+03 -0.5837 2.2678 -2.2650 3.2579 -127.5062 -102.6278 -118.2073 -3.8455 -7.9800 5.7408 -11.3924 13.4860 -2.0936 -3.8455 -7.9800 5.7408 -677.8596 -906.7896 -303.4530 -250.3729 -369.9265 -108.7499 -224.0738 -306.8365 -41.9170 7.1057 -3731.8758 -9597.9574 -3113.1154 -852.7838 -684.5664 -1062.7475 -258.6957 -744.8473 -564.2099 -2453.9647 -1180.7342 -2047.5237 -154.2184 -173.6140 -248.8191 0 -1615.9975241 2.649E-9 7.832E-6 -8.4699788,10.0264864,-1.5565075,-2.8590321,-5.9329091,4.268119 C01 [X(C14H12B1Cl2N1O1)] -0.2296293 0.8922056 -0.8911311 -0.000015173 0.000016750 0.000020179 0.000007679 -0.000003061 -0.000016509 0.000014956 -0.000032212 -0.000012505 -0.000001750 -0.000007092 0.000003889 -0.000009259 0.000015639 -0.000000586 0.000000453 0.000002017 0.000001143 -0.000000333 -0.000005313 -0.000000131 0.000004355 0.000000556 0.000000035 0.000000515 -0.000001291 -0.000000231 0.000000134 0.000001766 -0.000010252 0.000002500 0.000000337 -0.000000804 0.000004882 -0.000000340 -0.000003743 -0.000003717 0.000013827 0.000000591 -0.000000401 -0.000002366 0.000001714 0.000005414 -0.000013905 0.000017720 -0.000001917 -0.000002480 0.000002718 0.000000415 -0.000002300 -0.000014565 -0.000002947 -0.000010318 0.000015191 -0.000002109 -0.000003881 0.000001333 -0.000008998 0.000021650 -0.000012857 0.000003940 0.000002492 0.000000949 0.000001809 0.000006151 0.000004496 -0.000001361 0.000000374 -0.000001070 -0.000000967 -0.000000134 -0.000000075 -0.000000407 0.000000871 -0.000000674 -0.000002156 0.000002762 0.000005301 -0.000000645 0.000001580 0.000001210 0.000003597 0.000000385 -0.000000110 0.000004006 0.000001689 0.000000678 -0.000003910 0.000006767 -0.000001509 0.000001394 -0.000010916 -0.000001527 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/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/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/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;s20;s20;/rC:2.1037,2.1672,.2122;1.9139,2.5334,-1.1263;1.6233,3.1234,1.0461;1.2608,3.8276,-1.0942;1.1211,4.1284,.2564;.7713,4.7008,-2.0666;.5106,5.2945,.7407;.1535,5.8554,-1.623;.8638,4.4783,-3.1226;.0313,6.149,-.2587;-.2437,6.5634,-2.3415;-.4504,7.0756,.0239;2.3348,1.6807,-2.1389;2.195,1.9475,-3.1804;2.9377,.4791,-1.7874;3.2742,-.2024,-2.5593;3.1146,.1379,-.4499;2.7069,.967,.6124;3.5886,-.8076,-.2155;2.9346,.5378,2.0775;.356,5.5301,2.1088;1.5569,5.4345,2.9329;2.2181,6.3023,2.7851;1.2622,5.3993,3.9836;2.1098,4.5259,2.7086;-.4891,6.6448,2.4883;-.6593,6.5978,3.5653;-.0408,7.6248,2.2569;-1.4576,6.5746,1.99;2.5125,1.5353,3.4657;3.665,-1.0318,2.4535; Gaussian 16 GINC-IRENE6030 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 0 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,30,31,21,3/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/rA:31nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/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;s20;s20;/rC:2.1037,2.1672,.2122;1.9139,2.5334,-1.1263;1.6233,3.1234,1.0461;1.2608,3.8276,-1.0942;1.1211,4.1284,.2564;.7713,4.7008,-2.0666;.5106,5.2945,.7407;.1535,5.8554,-1.623;.8638,4.4783,-3.1226;.0313,6.149,-.2587;-.2437,6.5634,-2.3415;-.4504,7.0756,.0239;2.3348,1.6807,-2.1389;2.195,1.9475,-3.1804;2.9377,.4791,-1.7874;3.2742,-.2024,-2.5593;3.1146,.1379,-.4499;2.7069,.967,.6124;3.5886,-.8076,-.2155;2.9346,.5378,2.0775;.356,5.5301,2.1088;1.5569,5.4345,2.9329;2.2181,6.3023,2.7851;1.2622,5.3993,3.9836;2.1098,4.5259,2.7086;-.4891,6.6448,2.4883;-.6593,6.5978,3.5653;-.0408,7.6248,2.2569;-1.4576,6.5746,1.99;2.5125,1.5353,3.4657;3.665,-1.0318,2.4535; 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 22 26 23 24 25 27 28 29 1.4006 1.3567 1.4016 1.4501 1.3891 1.3733 1.3907 1.3956 1.4025 1.3826 1.0831 1.3995 1.3968 1.4009 1.0841 1.082 1.0842 1.3896 1.0832 1.3916 1.4078 1.0833 1.5436 1.7607 1.7716 1.4596 1.4494 1.1009 1.0918 1.087 1.0913 1.1022 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 30 7 7 22 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 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 30 31 31 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.8014 123.7148 125.4834 105.8581 119.6773 134.464 106.967 105.0587 134.5084 120.4036 111.3122 124.6835 123.9821 117.1065 121.3887 121.5024 114.2121 121.778 123.9549 121.77 119.7649 118.4632 122.5209 119.2651 118.2137 120.6767 118.5455 120.7777 119.9032 120.6799 119.4169 122.9591 118.5212 118.5196 114.4233 124.93 120.6466 123.7422 120.5728 115.6843 116.8056 116.7911 112.471 111.5129 108.8689 110.9011 108.4673 109.0015 107.993 108.4334 113.0562 110.3862 107.9965 108.0245 108.7971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 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 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 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 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 30 31 23 24 25 23 24 25 27 28 29 27 28 29 0.0373 -179.7238 179.8192 0.058 -0.336 179.8869 -0.1021 179.768 179.6475 -0.4825 0.27 -177.682 179.9792 2.0273 179.9355 -0.0263 0.2574 -179.7045 0.5238 178.8643 -0.4922 -178.8465 177.8145 -0.5398 177.6904 -1.7549 -0.0164 -179.4617 -177.6543 -0.2509 0.4812 177.8846 0.5841 -179.9203 -179.9713 -0.4756 0.1031 -179.6886 -177.2357 2.9726 53.1413 -169.5636 -129.7139 7.5811 -0.6473 179.1464 179.8507 -0.3556 179.9934 0.0481 0.0316 -179.9137 -0.1022 179.9891 179.9522 0.0434 0.1234 -179.7527 -179.9678 0.156 -2.2231 178.0845 177.6393 -2.0531 73.8942 -166.4667 -47.7844 -65.1737 54.4654 173.1478 169.9997 -70.2774 51.8475 -50.926 68.7969 -169.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00253 0.00442 0.00942 0.01034 0.01106 0.01327 0.01474 0.01662 0.01745 0.01813 0.01891 0.01936 0.02125 0.02214 0.02395 0.02422 0.02638 0.02742 0.02812 0.02994 0.03118 0.03272 0.06157 0.06195 0.06268 0.06283 0.06408 0.10994 0.11241 0.11854 0.12103 0.12318 0.12423 0.12738 0.12926 0.13341 0.15805 0.16302 0.16596 0.16765 0.17195 0.17748 0.17966 0.19005 0.19289 0.19634 0.19707 0.19953 0.20981 0.21799 0.22613 0.24708 0.26350 0.26581 0.27551 0.29976 0.30650 0.31119 0.31330 0.31643 0.34091 0.34239 0.34421 0.34523 0.35648 0.36016 0.36187 0.36318 0.36429 0.36470 0.36782 0.37156 0.37769 0.38496 0.38977 0.39941 0.41222 0.43718 0.44957 0.46254 0.46950 0.48531 0.49364 0.49936 0.51556 0.52993 Angle between quadratic step and forces= 77.61 degrees. 1 2 0.00036954 0.00000010 0.00000009 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 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 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 2.64675 2.56385 2.64860 2.74020 2.62499 2.59515 2.62805 2.63732 2.65034 2.61268 2.04672 2.64470 2.63959 2.64724 2.04863 2.04459 2.04877 2.62597 2.04701 2.62982 2.66037 2.04714 2.91692 3.32730 3.34785 2.75817 2.73903 2.08047 2.06323 2.05419 2.06233 2.08282 2.06257 1.93385 2.15923 2.19010 1.84757 2.08876 2.34684 1.86693 1.83362 2.34762 2.10144 1.94276 2.17614 2.16390 2.04389 2.11863 2.12062 1.99338 2.12543 2.16342 2.12529 2.09029 2.06757 2.13839 2.08157 2.06322 2.10621 2.06901 2.10797 2.09271 2.10626 2.08422 2.14604 2.06859 2.06856 1.99706 2.18044 2.10568 2.15971 2.10439 2.01907 2.03864 2.03839 1.96299 1.94627 1.90012 1.93559 1.89311 1.90244 1.88483 1.89252 1.97320 1.92660 1.88489 1.88538 1.89887 0.00065 -3.13677 3.13844 0.00101 -0.00586 3.13962 -0.00178 3.13754 3.13544 -0.00842 0.00471 -3.10114 3.14123 0.03538 3.14047 -0.00046 0.00449 -3.13643 0.00914 3.12177 -0.00859 -3.12146 3.10345 -0.00942 3.10128 -0.03063 -0.00029 -3.13220 -3.10065 -0.00438 0.00840 3.10467 0.01019 -3.14020 -3.14109 -0.00830 0.00180 -3.13616 -3.09335 0.05188 0.92749 -2.95944 -2.26394 0.13232 -0.01130 3.12670 3.13899 -0.00621 3.14148 0.00084 0.00055 -3.14009 -0.00178 3.14140 3.14076 0.00076 0.00215 -3.13728 -3.14103 0.00272 -0.03880 3.10816 3.10039 -0.03583 1.28970 -2.90539 -0.83399 -1.13750 0.95060 3.02200 2.96705 -1.22657 0.90491 -0.88883 1.20073 -2.95097 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 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polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.41D-14 1.04D-09 XBig12= 1.40D+02 4.31D+00. AX will form 90 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.41D-14 1.04D-09 XBig12= 2.12D+01 9.38D-01. 93 vectors produced by pass 2 Test12= 3.41D-14 1.04D-09 XBig12= 7.21D-01 1.21D-01. 93 vectors produced by pass 3 Test12= 3.41D-14 1.04D-09 XBig12= 7.78D-03 1.10D-02. 93 vectors produced by pass 4 Test12= 3.41D-14 1.04D-09 XBig12= 7.93D-05 9.09D-04. 93 vectors produced by pass 5 Test12= 3.41D-14 1.04D-09 XBig12= 6.50D-07 7.25D-05. 91 vectors produced by pass 6 Test12= 3.41D-14 1.04D-09 XBig12= 5.05D-09 6.78D-06. 52 vectors produced by pass 7 Test12= 3.41D-14 1.04D-09 XBig12= 3.36D-11 5.30D-07. 4 vectors produced by pass 8 Test12= 3.41D-14 1.04D-09 XBig12= 2.20D-13 2.57D-08. 3 vectors produced by pass 9 Test12= 3.41D-14 1.04D-09 XBig12= 1.30D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 708 with 96 vectors. Isotropic polarizability for W= 0.000000 252.91 Bohr**3. 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257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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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 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|31 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 1.10459 0.88452 0.18554 0.21176 0.22351 0.76731 0.46515 0.49812 0.51398 0.43121 0.27577 0.08121 0.11295 0.48242 0.02769 0.07961 0.29466 0.02451 0.02131 0.03644 0.02007 0.01891 1.10431 0.88472 0.19054 0.21941 0.23661 0.75337 0.48012 0.51494 0.52974 0.38191 0.33794 0.23904 0.16928 -1.22154 -0.05873 -0.21119 -0.13728 0.02070 0.01146 0.01809 0.01196 0.01134 1.08453 0.90855 0.34181 0.28393 0.34174 0.99740 0.72143 0.62852 0.72336 0.86334 0.55059 0.39246 0.47916 -0.09003 -0.05505 -0.07535 -0.14273 0.00289 0.00343 0.00671 0.00237 0.00215 1.10432 0.88471 0.19003 0.21791 0.23733 0.75371 0.47754 0.51220 0.53228 0.36597 0.32519 0.23117 0.15866 -1.06724 -0.08666 -0.34095 -0.04221 0.02172 0.01376 0.01679 0.01195 0.01157 1.10448 0.88457 0.19996 0.20373 0.22530 0.75882 0.49504 0.48795 0.51485 0.44625 0.29606 0.07740 0.11885 0.79992 0.10993 0.20861 0.75613 0.02231 0.01958 0.03378 0.01902 0.01825 1.10435 0.88473 0.18937 0.22281 0.23018 0.74850 0.46720 0.51329 0.51790 0.46268 0.32587 0.20506 0.22154 -0.04067 0.00012 -0.13029 0.17117 0.01610 0.00772 0.01593 0.01011 0.00890 1.10445 0.88478 0.19137 0.22138 0.21691 0.75755 0.47421 0.51782 0.50809 0.37596 0.33918 0.20809 -0.00029 0.51917 -0.11151 0.19769 -0.08598 0.02728 0.01958 0.03141 0.01088 0.01002 1.10441 0.88473 0.18403 0.22128 0.23218 0.75410 0.45448 0.50649 0.52545 0.43380 0.33199 0.24322 0.20603 0.13708 0.01298 0.03015 -0.01938 0.01342 0.01211 0.01910 0.00767 0.00753 0.27134 0.49693 0.04071 -0.00912 0.00591 0.00505 0.01433 1.10436 0.88474 0.19246 0.21575 0.23337 0.74837 0.47127 0.49990 0.52521 0.45889 0.37776 0.27318 0.17468 -0.42948 0.01289 0.11597 -0.25248 0.01456 0.01222 0.01694 0.00518 0.00596 0.27244 0.49458 0.02300 -0.05616 0.00693 0.00893 0.00878 0.27291 0.48575 0.04357 -0.02217 0.00825 0.01253 0.00518 1.10445 0.88465 0.17699 0.22367 0.23466 0.75954 0.44139 0.51404 0.52783 0.46171 0.30232 0.19203 0.23004 0.07468 0.02872 -0.19786 0.14470 0.01613 0.00781 0.01670 0.01033 0.00927 0.27110 0.49447 0.02705 -0.01113 0.00534 0.00503 0.01436 1.10437 0.88474 0.18502 0.22185 0.23431 0.75167 0.45970 0.50881 0.52656 0.44523 0.34214 0.23461 0.20731 0.21393 0.02765 -0.02679 0.03417 0.01356 0.00976 0.01952 0.00725 0.00725 0.27194 0.49230 0.01710 -0.05916 0.00662 0.00865 0.00949 1.10449 0.88465 0.17413 0.21918 0.23802 0.76159 0.43449 0.50668 0.53262 0.45424 0.32819 0.27168 0.16001 0.36479 0.02841 0.08553 -0.02919 0.01828 0.01349 0.01682 0.00518 0.00633 1.10433 0.88485 0.18778 0.21611 0.23673 0.74442 0.47448 0.50871 0.55530 0.45133 0.35644 0.23853 0.16951 -0.13959 -0.15327 0.00824 0.31274 0.01511 0.00636 0.01388 0.00976 0.00930 0.27248 0.48149 0.04240 0.00971 0.00731 0.01299 0.00500 1.13307 0.85435 0.07769 0.13762 0.19854 0.68176 0.23436 0.37217 0.46166 0.23168 0.12159 -0.01943 0.10738 0.03217 0.06448 0.01005 0.10773 0.04611 0.03175 0.05373 0.02687 0.02630 1.09531 0.89604 0.25873 0.29546 0.24037 0.83730 0.59912 0.65847 0.56566 0.70306 0.39676 0.50284 0.32603 -0.28717 -0.03736 -0.08326 -0.07734 0.01033 0.00824 0.00499 0.00617 0.00527 1.10436 0.88493 0.19673 0.22832 0.21146 0.73669 0.48175 0.53610 0.50574 0.50738 0.21733 0.35871 0.28947 0.12999 -0.00650 0.00143 0.00338 0.01709 0.01407 0.00397 0.00940 0.02003 0.27174 0.48529 0.06278 -0.01549 0.00685 0.00973 0.00412 0.27333 0.48372 0.05904 -0.00803 0.00399 0.00517 0.01233 0.27273 0.46279 0.05502 0.07128 0.00629 0.01255 0.00499 1.10435 0.88492 0.21213 0.20056 0.22460 0.73751 0.50693 0.48998 0.52822 0.49069 0.27612 0.23150 0.35858 0.08357 -0.02220 -0.02091 0.04138 0.01544 0.00898 0.00605 0.02041 0.01517 0.27302 0.48073 0.05026 -0.00799 0.00460 0.00394 0.01302 0.27169 0.48037 0.06297 0.00083 0.00521 0.01073 0.00491 0.27295 0.47790 0.05802 0.00414 0.01120 0.00387 0.00660 0.77753 1.18742 0.89468 1.08799 0.99190 1.06404 -0.09595 -0.07873 -0.08723 -0.03540 1.54288 1.54304 1.54484 0.42725 0.42668 0.42333 0.37182 0.37409 0.35583 1.01822 0.98521 0.92591 0.50574 0.44074 0.35063 0.00446 0.00312 0.00784 0.00177 0.00180 0.77752 1.18742 0.89458 1.08822 0.99063 1.06552 -0.05943 -0.06933 -0.04359 -0.07236 1.54353 1.54626 1.54102 0.42606 0.42074 0.43056 0.36513 0.34073 0.39345 0.99754 0.88409 1.06014 0.47269 0.29242 0.52879 0.00286 0.00097 0.00357 0.00509 0.00593 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 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 Cl Cl -0.761245 1.513245 0.028786 1.470255 -1.800785 -0.152563 -0.418044 -0.302871 0.174838 0.338289 0.241497 0.193979 -0.163801 0.193795 -0.412616 0.253057 -0.579587 -0.211051 0.168620 0.008374 0.074965 -0.451829 0.174990 0.170453 0.114349 -0.393984 0.182428 0.163307 0.165316 0.038566 -0.020735 -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 31 C C O C C C C C C C C C C B N C C Cl Cl -0.761245 1.513245 0.028786 1.470255 -1.800785 0.022275 -0.418044 -0.061373 0.532268 0.029994 -0.159559 -0.410966 -0.211051 0.008374 0.074965 0.007963 0.117067 0.038566 -0.020735 -0.00000 173.653 -80.859 294.401 5.497 4.352 290.667 175.308 -56.712 258.697 0.674 5.020 273.920 -7.3167 -0.0012 -0.0007 0.0007 1.2831 4.9887 17.4365 47.2799 67.4135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3665 47.2705 67.4119 82.2701 95.2841 136.0722 156.4949 176.6140 205.7704 218.9158 249.0707 276.1755 289.1153 301.3870 310.7081 338.5122 369.1708 385.0063 389.6825 430.1915 500.1294 558.2064 562.7300 579.7295 587.6878 599.0166 614.5854 641.5217 680.2693 716.5635 756.1240 777.8229 802.7881 825.7605 834.1958 870.4118 893.0698 899.4950 923.8852 962.5281 970.1097 992.0915 1009.1674 1053.9618 1084.9263 1100.0339 1103.6711 1125.8389 1167.5383 1175.5980 1193.6853 1208.2963 1217.2822 1244.2442 1263.2363 1284.8886 1298.5928 1338.4233 1365.5835 1387.4657 1394.5178 1445.6003 1451.8563 1471.8977 1480.4796 1490.5424 1502.4330 1504.8034 1521.2244 1531.1871 1554.9731 1643.7897 1665.5167 1674.2252 1690.8220 2971.2665 2983.4075 3093.4155 3102.8421 3139.4097 3180.7531 3195.5383 3198.6853 3209.7634 3215.5290 3221.7828 3228.2484 20.9827 5.1256 3.2739 6.4160 4.6969 3.7415 5.2100 2.0354 1.6305 14.3518 4.9725 2.5046 2.1037 2.9821 4.4896 3.8354 4.6370 7.7301 3.1883 5.8377 4.4864 3.7739 4.8525 4.0496 5.8374 6.2041 5.4463 5.0548 7.7900 7.0430 1.7001 2.2691 2.2847 2.5782 6.7920 6.4521 6.3978 1.4343 10.5931 1.3840 4.5520 1.3039 1.3313 3.2973 1.4369 1.9976 2.0297 1.2659 2.0144 1.4568 1.2691 1.9740 2.4770 2.3466 2.3259 4.6644 2.8054 2.0728 7.4274 4.2461 3.2707 2.2059 1.4427 1.9414 1.4036 1.0424 1.1221 1.0495 1.1752 2.8887 2.9561 7.1013 7.5357 6.9672 8.5143 1.0558 1.0565 1.0776 1.0837 1.1043 1.0983 1.0876 1.0877 1.0920 1.0948 1.0971 1.0932 0.0037 0.0067 0.0088 0.0256 0.0251 0.0408 0.0752 0.0374 0.0407 0.4052 0.1817 0.1126 0.1036 0.1596 0.2554 0.2589 0.3723 0.6751 0.2853 0.6365 0.6612 0.6928 0.9053 0.8019 1.1878 1.3116 1.2120 1.2257 2.1240 2.1307 0.5727 0.8088 0.8675 1.0358 2.7847 2.8801 3.0064 0.6837 5.3273 0.7555 2.5240 0.7561 0.7988 2.1580 0.9965 1.4242 1.4566 0.9454 1.6179 1.1863 1.0654 1.6980 2.1625 2.1404 2.1868 4.5371 2.7873 2.1877 8.1606 4.8160 3.7474 2.7160 1.7917 2.4782 1.8126 1.3645 1.4923 1.4002 1.6023 3.9903 4.2113 11.3053 12.3160 11.5063 14.3416 5.4920 5.5402 6.0754 6.1470 6.4125 6.5470 6.5432 6.5569 6.6286 6.6693 6.7095 6.7127 0.0068 0.4092 1.0571 1.0579 4.1631 0.0246 1.4251 1.0286 0.9176 0.5138 1.9853 5.2772 0.1740 0.9608 1.1949 1.0910 2.1715 0.4085 1.8412 4.1493 2.7556 0.2532 18.4513 2.4542 9.6654 16.0007 2.5163 2.2197 43.0284 17.0141 33.0419 55.6126 58.4258 1.4445 114.2040 49.2267 19.8728 0.5698 374.6789 0.4961 98.8131 0.5215 0.1448 91.1021 25.7389 29.2019 3.4663 3.5198 114.8713 20.2092 7.1254 92.4695 346.7597 26.7867 56.2603 115.5154 183.6544 14.1095 8.3989 26.3635 86.0675 127.4174 45.6934 21.7923 26.9191 19.2353 7.0829 31.2557 17.6351 56.2397 163.0523 35.3657 143.0310 61.1317 53.7642 98.4303 138.3773 34.4315 36.7168 22.8832 2.0940 8.0266 1.7862 3.1751 13.4728 16.1810 7.8962 0.04 0.02 0.00 0.07 0.03 0.00 -0.01 -0.00 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.00 -0.07 -0.03 -0.00 -0.02 -0.01 -0.00 0.07 0.03 -0.00 -0.07 -0.04 -0.00 -0.02 -0.01 -0.00 -0.11 -0.06 -0.00 0.10 0.05 0.00 0.12 0.06 0.00 0.09 0.05 -0.00 0.12 0.06 -0.00 0.05 0.02 -0.00 0.03 0.02 -0.00 0.04 0.02 -0.00 0.03 0.01 -0.00 -0.12 -0.06 -0.00 -0.14 -0.01 0.03 -0.18 0.03 0.07 -0.16 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