Gaussian 16 GINC-IRENE5829 PENASFRA cl_dibenzofuran_h2 AS64L-G16RevC.02 6-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) 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/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHClCl/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;s20;/rC:-.4112,1.1019,-.7037;.4522,2.1856,-.5059;.2832,-.022,-1.0474;1.7973,1.5762,-.4452;1.5366,.2169,-.634;3.0405,1.9001,.0984;2.2214,-.8061,-.0188;3.8683,.8589,.5264;3.33,2.9299,.2727;3.4506,-.4784,.5406;4.8299,1.1022,.9627;4.0557,-1.2195,1.0485;-.1342,3.3692,-.0668;.4535,4.2634,.1053;-1.4954,3.3482,.2495;-1.9606,4.2589,.6059;-2.2372,2.1611,.2522;-1.6882,.96,-.2066;-3.2332,2.1624,.6844;-2.1065,-.5572,.1134;1.3917,-1.9911,.2068;1.2797,-2.8569,-.996;2.2477,-3.3038,-1.227;.5475,-3.6321,-.7854;.9288,-2.2565,-1.8308;1.8066,-2.7714,1.3861;1.0454,-3.5311,1.5664;2.7706,-3.256,1.2195;1.8648,-2.1102,2.2481;.2378,-1.5755,.4015;-.9008,-1.1738,.5478;-3.2444,-.7565,1.5382;-2.5532,-1.6168,-1.3245; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_dibenzofuran_h2.log nprocshared=128 mem=30GB chk=cl_dibenzofuran_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=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_h2 Add virtual bond connecting atoms N21 and H30 Dist= 2.35D+00. Add virtual bond connecting atoms H31 and H30 Dist= 2.30D+00. 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 1.3997 1.3651 1.3777 1.4779 1.3919 1.3413 1.3969 1.395 1.3761 1.3973 1.0838 1.3898 1.4641 1.4011 1.0836 1.0832 1.0838 1.3977 1.0829 1.3998 1.398 1.0857 1.606 1.4222 1.8343 1.8412 1.4862 1.4737 1.2419 1.0908 1.087 1.0865 1.0904 1.0918 1.0879 1.2162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 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 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 111.0508 126.9136 118.527 104.3564 116.2954 136.1467 104.5436 103.057 136.9964 116.4187 112.9139 118.0575 124.758 118.3125 121.4236 120.032 116.4119 112.8691 129.05 122.5288 118.8009 118.342 118.9867 121.4382 119.4229 121.5468 117.9684 120.2998 118.6997 121.9521 119.0098 121.3282 119.0692 119.4604 113.1943 114.2437 130.0909 104.454 114.7693 116.8238 103.9791 101.2291 113.1812 112.9223 113.1012 106.2481 111.1283 104.5868 108.258 110.0717 108.0227 108.9184 110.2785 110.5034 108.9913 107.739 111.1872 109.1088 109.4129 109.2574 110.085 154.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 21 21 30 30 31 31 2 2 -1 -2 179.7689 estimate D2E/DX2|estimate D2E/DX2 177.8054 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 22 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 31 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 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 20 -12.9301 -176.0168 145.3715 -17.7153 20.1355 -140.2034 16.1557 -147.8647 173.0314 9.0111 0.7492 -155.9335 158.6343 1.9517 -179.4564 5.4734 24.5477 -150.5224 -19.9579 137.9653 12.0107 -144.1788 174.466 18.2765 148.5318 -25.9347 -5.9655 179.568 -172.3995 -5.7654 -17.3212 149.313 -5.8457 -179.1521 168.7004 -4.606 4.2287 179.717 -159.8527 15.6356 82.0344 -150.6747 -32.0483 -113.4275 13.8634 132.4897 6.853 -168.7278 -179.8113 4.6079 179.1312 5.8789 3.997 -169.2553 -7.2631 168.38 179.5049 -4.8521 -3.121 157.7245 -178.7473 -17.9018 33.8278 147.0111 -77.0075 -126.8568 -13.6736 122.3078 -64.6777 174.6563 57.0758 67.0359 -172.5055 -54.2587 -61.2884 59.1703 177.417 -177.8799 -57.4212 60.8255 171.0473 -69.0679 52.5384 -60.7248 59.16 -179.2337 53.593 173.4778 -64.916 67.1254 -52.1195 -170.5899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 25 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00405 0.00546 0.00649 0.01006 0.01208 0.01479 0.01610 0.01783 0.01840 0.02024 0.02089 0.02104 0.02115 0.02122 0.02135 0.02138 0.02159 0.02169 0.02237 0.02302 0.02320 0.03039 0.03562 0.03939 0.04577 0.05688 0.06035 0.06168 0.06224 0.06315 0.06635 0.09660 0.11987 0.14173 0.14910 0.15663 0.15916 0.15939 0.15994 0.15994 0.16002 0.16007 0.16021 0.16122 0.16192 0.16470 0.16608 0.17176 0.18742 0.19357 0.20843 0.22011 0.22197 0.23004 0.23382 0.23851 0.24020 0.24523 0.25020 0.26095 0.26241 0.32713 0.34126 0.34659 0.34777 0.34800 0.35077 0.35198 0.35268 0.35341 0.35523 0.35534 0.35558 0.35574 0.35718 0.36086 0.37121 0.37737 0.38030 0.42132 0.42721 0.43432 0.44337 0.45578 0.45866 0.46148 0.46854 0.47214 0.48852 0.50030 0.52020 0.55107 -4.26438242e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64106 2.62863 2.62018 2.74582 2.63620 2.53556 2.64034 2.62966 2.60168 2.63327 2.04724 2.61830 2.77906 2.63996 2.04616 2.04762 2.04795 2.61830 2.04909 2.65178 2.63859 2.04943 3.04493 2.27728 3.57349 3.64785 2.82950 2.82448 1.93910 2.05667 2.05684 2.05546 2.05696 2.05611 2.05567 7.30706 1.92839 2.20788 2.14687 1.85174 2.07107 2.36029 1.84838 1.81717 2.40165 2.06424 1.97894 2.16123 2.14284 2.07871 2.10810 2.09637 2.07817 2.03733 2.16726 2.12587 2.08583 2.07145 2.07636 2.11284 2.09398 2.11643 2.04825 2.11851 2.08453 2.12167 2.07698 2.15068 2.07260 2.05990 1.96682 2.09952 2.21666 1.96289 1.94991 1.89733 1.89116 1.86154 1.89803 1.95500 1.97225 1.83441 1.96039 1.86129 1.87014 1.89284 1.89378 1.88830 1.93044 1.92790 1.92937 1.89287 1.89603 1.89179 1.92466 1.93103 1.92649 1.82976 2.83060 3.33073 0.00681 3.13626 -3.12461 0.00484 -0.01468 3.11717 -0.00407 -3.12594 -3.13430 0.02701 0.00343 3.12699 -3.12304 0.00053 -3.14141 -0.00290 -0.01638 3.12212 0.01748 -3.10465 -0.01325 3.10912 -3.14104 -0.01867 -3.11603 0.02079 0.00571 -3.14065 3.13741 0.02605 0.01706 -3.09430 0.00829 -3.14148 -3.12857 0.00485 -0.00249 -3.13909 3.10647 -0.03014 1.93053 -2.11732 -0.08379 -1.17913 1.05621 3.08974 -0.01002 3.12663 3.13968 -0.00685 -3.13948 0.00092 -0.00098 3.13943 -0.00039 3.13968 3.14002 -0.00309 0.00175 3.12202 -3.13833 -0.01806 0.89703 3.02827 -1.16028 -2.22178 -0.09054 2.00409 -1.17107 2.94795 0.90728 1.14324 -3.04218 -0.94832 -1.09838 0.99939 3.09325 3.14111 -1.04431 1.04955 3.04698 -1.14407 0.94964 -1.00367 1.08846 -3.10102 1.03473 3.12687 -1.06262 1.03605 -0.98138 3.03194 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00011 0.00016 0.00012 0.00009 0.00015 0.00010 -0.00029 -0.00039 -0.00035 2.64103 2.62865 2.62017 2.74581 2.63621 2.53558 2.64033 2.62967 2.60167 2.63326 2.04724 2.61830 2.77908 2.63997 2.04616 2.04762 2.04795 2.61829 2.04909 2.65180 2.63857 2.04943 3.04490 2.27728 3.57370 3.64754 2.82948 2.82448 1.93911 2.05665 2.05684 2.05545 2.05695 2.05612 2.05567 7.30705 1.92841 2.20786 2.14687 1.85174 2.07108 2.36028 1.84837 1.81717 2.40164 2.06425 1.97894 2.16124 2.14284 2.07871 2.10809 2.09637 2.07818 2.03733 2.16725 2.12587 2.08584 2.07145 2.07635 2.11288 2.09394 2.11641 2.04824 2.11852 2.08454 2.12167 2.07698 2.15067 2.07260 2.05991 1.96683 2.09947 2.21669 1.96288 1.94987 1.89736 1.89104 1.86166 1.89807 1.95507 1.97218 1.83440 1.96038 1.86126 1.87020 1.89281 1.89375 1.88829 1.93042 1.92794 1.92941 1.89289 1.89604 1.89179 1.92469 1.93101 1.92644 1.82973 2.83062 3.33070 0.00679 3.13624 -3.12460 0.00485 -0.01465 3.11716 -0.00412 -3.12606 -3.13431 0.02693 0.00344 3.12708 -3.12302 0.00062 -3.14142 -0.00286 -0.01639 3.12217 0.01747 -3.10479 -0.01325 3.10924 -3.14110 -0.01861 -3.11607 0.02070 0.00576 -3.14066 3.13741 0.02583 0.01693 -3.09466 0.00821 -3.14155 -3.12859 0.00483 -0.00239 -3.13908 3.10681 -0.02988 1.93074 -2.11713 -0.08357 -1.17916 1.05616 3.08972 -0.01002 3.12673 3.13967 -0.00676 -3.13952 0.00087 -0.00097 3.13942 -0.00038 3.13970 3.14002 -0.00309 0.00179 3.12214 -3.13829 -0.01795 0.89727 3.02831 -1.16020 -2.22162 -0.09058 2.00410 -1.17115 2.94801 0.90730 1.14338 -3.04209 -0.94821 -1.09820 0.99952 3.09340 3.14126 -1.04421 1.04967 3.04706 -1.14393 0.94973 -1.00357 1.08862 -3.10090 1.03482 3.12701 -1.06252 1.03576 -0.98177 3.03159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.000991 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.129998e-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 1.3976 1.391 1.3865 1.453 1.395 1.3418 1.3972 1.3916 1.3767 1.3935 1.0834 1.3855 1.4706 1.397 1.0828 1.0836 1.0837 1.3855 1.0843 1.4033 1.3963 1.0845 1.6113 1.2051 1.891 1.9304 1.4973 1.4947 1.0261 1.0883 1.0884 1.0877 1.0885 1.088 1.0878 3.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 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 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 110.4888 126.502 123.0066 106.0968 118.6636 135.2346 105.9046 104.1162 137.6044 118.2725 113.3847 123.8296 122.7758 119.1013 120.7852 120.113 119.0704 116.7302 124.1747 121.8034 119.5094 118.6856 118.9667 121.0567 119.976 121.2624 117.3558 121.3815 119.4346 121.563 119.0024 123.2249 118.7514 118.0236 112.6902 120.2936 127.0051 112.4652 111.7216 108.7091 108.3557 106.6586 108.749 112.0135 113.0015 105.1038 112.3223 106.6442 107.1511 108.4515 108.5054 108.1916 110.6058 110.4607 110.545 108.4536 108.6343 108.3914 110.2749 110.64 110.3795 104.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 21 30 31 2 -1 162.1814 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 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 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 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 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 0.3902 179.6945 -179.0272 0.277 -0.8409 178.6007 -0.2329 -179.1032 -179.5822 1.5476 0.1963 179.1634 -178.9368 0.0303 -179.9895 -0.1662 -0.9387 178.8846 1.0016 -177.8835 -0.759 178.1395 -179.9683 -1.0698 -178.5356 1.1914 0.327 -179.946 179.7606 1.4926 0.9777 -177.2903 0.4749 -179.9934 -179.2539 0.2777 -0.1427 -179.8568 177.9875 -1.7267 110.6111 -121.3135 -4.8007 -67.559 60.5163 177.0291 -0.5743 179.143 179.8903 -0.3924 -179.8791 0.0529 -0.0559 179.876 -0.0223 179.8905 179.91 -0.1772 0.1004 178.8788 -179.813 -1.0345 51.3962 173.5069 -66.4792 -127.2985 -5.1878 114.8261 -67.0974 168.905 51.9833 65.5027 -174.3044 -54.3349 -62.9324 57.2606 177.23 179.9726 -59.8344 60.135 174.5794 -65.5501 54.4102 -57.5063 62.3642 -177.6755 59.2857 179.1562 -60.8835 59.3615 -56.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 1.10460 0.88446 0.25176 0.18103 0.18751 0.76716 0.55146 0.44798 0.47449 0.45138 0.10787 0.03085 0.36859 0.32231 0.20649 0.21817 0.05086 0.00735 0.01598 0.01717 0.03224 0.04220 1.10430 0.88476 0.21921 0.24190 0.18464 0.75112 0.51537 0.53572 0.47636 0.36108 0.18208 0.17204 0.37935 -0.98359 -0.08501 -0.11180 -0.04498 0.00477 0.00911 0.01363 0.01687 0.02949 1.08452 0.90856 0.27931 0.32572 0.36390 0.99508 0.62055 0.69691 0.75652 0.86678 0.34988 0.48656 0.60666 -0.12139 -0.11084 -0.08987 -0.06635 0.00209 0.00283 0.00214 0.00600 0.00432 1.10435 0.88468 0.23957 0.22698 0.17584 0.75691 0.53470 0.52697 0.45716 0.38935 0.18534 0.19125 0.36423 -0.82053 -0.22481 -0.02409 -0.04776 0.00465 0.01457 0.00897 0.02881 0.01928 1.10444 0.88453 0.19933 0.25243 0.18413 0.76218 0.47461 0.55246 0.47278 0.39716 -0.07689 0.15733 0.33699 0.43281 0.06647 0.46437 0.08526 0.00770 0.02823 0.01366 0.03689 0.03717 1.10443 0.88469 0.23401 0.23582 0.16641 0.75578 0.53127 0.52948 0.42888 0.46630 0.15926 0.21416 0.34807 0.24407 -0.09901 0.14303 0.03710 0.00382 0.01113 0.00464 0.02153 0.01782 1.10434 0.88470 0.24673 0.18623 0.20773 0.74526 0.54621 0.45597 0.51556 0.40499 0.18848 0.05191 0.40608 0.18591 -0.17828 0.26305 -0.08551 0.00613 0.01402 0.00963 0.02663 0.02850 1.10440 0.88476 0.23406 0.23173 0.17194 0.75256 0.52811 0.52309 0.44132 0.44689 0.26553 0.15219 0.36907 0.14601 0.07530 -0.03921 0.00954 0.00387 0.00429 0.01071 0.02140 0.01747 0.27063 0.49327 0.02146 -0.01377 0.00494 0.01436 0.00559 1.10437 0.88470 0.22960 0.23653 0.17505 0.75114 0.51827 0.53185 0.44561 0.45503 0.18012 0.20295 0.37178 0.00339 -0.02386 0.14356 0.03076 0.00406 0.00931 0.00801 0.01556 0.02062 0.27156 0.48984 0.00974 -0.05308 0.01402 0.00485 0.00600 0.27055 0.49021 0.03001 -0.02558 0.01035 0.00909 0.00621 1.10439 0.88471 0.23772 0.22910 0.17240 0.75219 0.53139 0.52070 0.44037 0.45861 0.18643 0.19451 0.36665 0.08205 0.00421 0.08903 0.04953 0.00385 0.00863 0.00747 0.01646 0.02292 0.27154 0.49710 0.03787 -0.01986 0.00832 0.01061 0.00613 1.10441 0.88473 0.23634 0.23163 0.16971 0.75384 0.52826 0.52390 0.43504 0.44480 0.15474 0.25140 0.37570 0.30454 0.05784 0.05427 0.00839 0.00376 0.01063 0.00425 0.02050 0.01902 0.27248 0.49442 0.02566 -0.05331 0.00545 0.01313 0.00595 1.10447 0.88468 0.23459 0.23513 0.16297 0.75844 0.53235 0.52827 0.41927 0.46946 0.24739 0.16539 0.35921 -0.16453 0.07092 -0.23725 0.02348 0.00379 0.00391 0.01053 0.02203 0.01894 1.10448 0.88466 0.23082 0.24205 0.15796 0.76109 0.53137 0.55181 0.41088 0.44906 0.22309 0.20616 0.33273 0.24124 -0.00427 -0.46820 -0.05719 0.00368 0.00892 0.00923 0.02187 0.01389 0.27189 0.47894 0.04868 0.00085 0.01542 0.00436 0.00538 1.13263 0.85502 0.12470 0.16628 0.14074 0.62126 0.35097 0.40139 0.37709 0.29230 0.10600 0.16656 0.17764 0.12463 0.09752 0.10045 0.11384 0.02946 0.02357 0.03401 0.02986 0.03403 1.09542 0.89598 0.27200 0.25571 0.25609 0.85787 0.62304 0.60433 0.60642 0.68407 0.44495 0.37829 0.37999 -0.35826 0.07968 -0.02349 -0.06667 0.00960 0.00464 0.00996 0.01012 0.00447 1.10440 0.88480 0.23279 0.22085 0.18168 0.74294 0.54820 0.52591 0.45362 0.53556 0.33545 0.29847 0.17756 0.11874 -0.00634 0.03517 -0.02958 0.01500 0.00700 0.01500 0.01100 0.00697 0.27086 0.46819 0.00542 -0.00265 0.01370 0.00454 0.00356 0.27016 0.46921 0.01201 0.00340 0.00630 0.01245 0.00314 0.26895 0.46647 -0.00728 0.01083 0.00606 0.00671 0.00913 1.10439 0.88481 0.22698 0.21661 0.19240 0.74146 0.53746 0.51795 0.47306 0.53982 0.32003 0.28691 0.20738 0.06776 -0.01388 0.02343 -0.02828 0.01334 0.00729 0.01515 0.01150 0.00773 0.27012 0.46909 0.01035 0.00142 0.00605 0.01231 0.00349 0.27100 0.46798 0.01167 0.00265 0.01384 0.00449 0.00355 0.26930 0.46893 -0.00563 -0.00319 0.00498 0.00606 0.01081 0.26193 0.36739 -0.08232 -0.04064 0.02419 0.00726 0.00674 0.26734 0.52365 0.21253 -0.04624 0.00167 0.00418 0.00569 0.77750 1.18747 0.89398 1.08924 0.98360 1.05302 -0.08679 -0.02770 -0.07744 -0.06410 1.54690 1.54206 1.54185 0.41973 0.42869 0.42913 0.33309 0.38268 0.38386 0.88187 1.02797 1.04061 0.33461 0.58259 0.58320 0.00193 0.00226 0.00037 0.00490 0.00326 0.77750 1.18746 0.89411 1.08907 0.98322 1.05763 -0.04634 -0.06777 -0.05572 -0.04534 1.54196 1.54345 1.54553 0.42885 0.42613 0.42230 0.38416 0.36846 0.34662 1.02867 0.98643 0.92719 0.61461 0.52774 0.40595 0.00366 0.00124 0.00463 0.00104 0.00071 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 -0.721911 1.143593 0.030116 1.003568 -0.874055 -0.442683 -0.214265 -0.355009 0.203524 -0.298396 0.257081 0.209160 -0.363316 0.188278 -0.577703 0.236211 0.146576 0.144656 0.174461 -0.499968 -0.024194 -0.415167 0.236389 0.223313 0.239133 -0.353298 0.227162 0.224830 0.248732 0.455464 0.031181 -0.200313 -0.283149 -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 -0.341647 -0.325932 -0.315867 -0.310697 -0.303822 -0.004068 0.021408 0.033499 0.036477 0.042639 2.106869 2.404776 1.918526 1.350393 1.385576 1.322451 0.196152 1.389986 0.242496 0.201439 1.612280330791D+03 22.0591 -6.8126 1.7141 23.1506 -154.6014 -88.6803 -130.6974 -22.8165 -0.2095 -5.4883 -29.9417 35.9794 -6.0377 -22.8165 -0.2095 -5.4883 426.6024 -137.9541 -12.3074 112.9985 -43.4966 -5.3005 57.4208 -50.9517 2.3772 3.7990 -6297.5032 -2355.2181 -474.4789 313.6356 -28.5901 225.1923 -96.9556 -84.8300 -75.8435 -1237.0473 -1098.6267 -549.9262 -61.9041 -18.5180 101.1315 0 -1617.1766477 8.046E-9 1.015E-5 -22.2609393,26.749825,-4.4888857,-16.9635188,-0.1557414,-4.080414 C01 [X(C14H14B1Cl2N1O1)] 8.6787016 -2.6802982 0.6743972 -0.000003173 0.000018913 0.000003835 -0.000014212 -0.000006343 0.000003119 0.000002529 -0.000014429 -0.000003347 0.000009118 -0.000009216 0.000000670 -0.000003920 -0.000002087 -0.000000674 -0.000003246 0.000002017 0.000004012 -0.000000149 0.000019597 -0.000004159 0.000002164 0.000007765 0.000001257 -0.000003523 0.000002237 -0.000001196 -0.000003519 -0.000007133 -0.000006518 -0.000001281 0.000001794 -0.000005146 0.000006607 0.000002747 -0.000004870 -0.000002714 0.000003642 -0.000000212 -0.000001719 -0.000001566 0.000002623 0.000001128 0.000000201 0.000004037 -0.000003978 -0.000001874 0.000004759 -0.000007806 -0.000006757 0.000002695 0.000005810 0.000003581 0.000005127 -0.000000514 -0.000001957 0.000006923 0.000037551 -0.000037039 -0.000038836 0.000015227 -0.000013138 -0.000013452 -0.000003075 0.000000213 0.000003210 -0.000008216 0.000002131 0.000001862 0.000003896 0.000001021 0.000001195 -0.000001521 0.000004040 0.000000034 0.000007232 -0.000001000 -0.000006126 0.000003365 0.000001063 -0.000001715 0.000008179 0.000005086 -0.000000430 0.000004189 -0.000002105 -0.000002063 -0.000011625 0.000002272 -0.000007858 -0.000001317 -0.000000635 0.000007454 -0.000031184 0.000005974 0.000011979 -0.000000303 0.000020985 0.000031809 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/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHClCl/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;s20;/rC:-.6672,1.0379,.2016;.2826,2.0614,.14;-.0422,-.2034,.2602;1.5803,1.4079,.1526;1.2754,.0459,.2164;2.9198,1.7819,.1025;2.2413,-.9352,.21;3.9005,.7921,.1107;3.2023,2.8266,.0531;3.5757,-.5658,.158;4.9448,1.0756,.072;4.3621,-1.3112,.1491;-.1606,3.3822,.0691;.539,4.2083,.0196;-1.5297,3.5948,.0608;-1.9113,4.6082,.0045;-2.4391,2.5278,.1222;-2.0453,1.1902,.1948;-3.5013,2.7466,.1145;-3.006,-.0996,.2939;1.7695,-2.328,.2201;2.0386,-3.0212,-1.0795;3.116,-3.1044,-1.2088;1.5794,-4.0075,-1.0465;1.6046,-2.4247,-1.8788;2.2716,-3.1062,1.3933;1.8041,-4.0891,1.3803;3.3523,-3.2016,1.3104;2.0073,-2.5678,2.3008;.7496,-2.2642,.3135;-2.7199,-.817,1.2189;-4.8239,.3931,.4624;-2.7949,-1.1535,-1.3096; Gaussian 16 GINC-IRENE5829 PENASFRA cl_dibenzofuran_h2 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/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHClCl/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;s20;/rC:-.6672,1.0379,.2016;.2826,2.0614,.14;-.0422,-.2034,.2602;1.5803,1.4079,.1526;1.2754,.0459,.2164;2.9198,1.7819,.1025;2.2413,-.9352,.21;3.9005,.7921,.1107;3.2023,2.8266,.0531;3.5757,-.5658,.158;4.9448,1.0756,.072;4.3621,-1.3112,.1491;-.1606,3.3822,.0691;.539,4.2083,.0196;-1.5297,3.5948,.0608;-1.9113,4.6082,.0045;-2.4391,2.5278,.1222;-2.0453,1.1902,.1948;-3.5013,2.7466,.1145;-3.006,-.0996,.2939;1.7695,-2.328,.2201;2.0386,-3.0212,-1.0795;3.116,-3.1044,-1.2088;1.5794,-4.0075,-1.0465;1.6046,-2.4247,-1.8788;2.2716,-3.1062,1.3933;1.8041,-4.0891,1.3803;3.3523,-3.2016,1.3104;2.0073,-2.5678,2.3008;.7496,-2.2642,.3135;-2.7199,-.817,1.2189;-4.8239,.3931,.4624;-2.7949,-1.1535,-1.3096; cl_dibenzofuran_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.3976 1.391 1.3865 1.453 1.395 1.3418 1.3972 1.3916 1.3767 1.3935 1.0834 1.3855 1.4706 1.397 1.0828 1.0836 1.0837 1.3855 1.0843 1.4033 1.3963 1.0845 1.6113 1.2051 1.891 1.9304 1.4973 1.4947 1.0261 1.0883 1.0884 1.0877 1.0885 1.088 1.0878 3.8667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 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 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 110.4888 126.502 123.0066 106.0968 118.6636 135.2346 105.9046 104.1162 137.6044 118.2725 113.3847 123.8296 122.7758 119.1013 120.7852 120.113 119.0704 116.7302 124.1747 121.8034 119.5094 118.6856 118.9667 121.0567 119.976 121.2624 117.3558 121.3815 119.4346 121.563 119.0024 123.2249 118.7514 118.0236 112.6902 120.2936 127.0051 112.4652 111.7216 108.7091 108.3557 106.6586 108.749 112.0135 113.0015 105.1038 112.3223 106.6442 107.1511 108.4515 108.5054 108.1916 110.6058 110.4607 110.545 108.4536 108.6343 108.3914 110.2749 110.64 110.3795 104.8378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 21 21 30 30 31 31 2 2 -1 -2 162.1814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.8368 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 22 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 31 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 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 20 0.3902 179.6945 -179.0272 0.277 -0.8409 178.6007 -0.2329 -179.1032 -179.5822 1.5476 0.1963 179.1634 -178.9368 0.0303 -179.9895 -0.1662 -0.9387 178.8846 1.0016 -177.8835 -0.759 178.1395 -179.9683 -1.0698 -178.5356 1.1914 0.327 -179.946 179.7606 1.4926 0.9777 -177.2903 0.4749 -179.9934 -179.2539 0.2777 -0.1427 -179.8568 177.9875 -1.7267 110.6111 -121.3135 -4.8007 -67.559 60.5163 177.0291 -0.5743 179.143 179.8903 -0.3924 -179.8791 0.0529 -0.0559 179.876 -0.0223 179.8905 179.91 -0.1772 0.1004 178.8788 -179.813 -1.0345 51.3962 173.5069 -66.4792 -127.2985 -5.1878 114.8261 -67.0974 168.905 51.9833 65.5027 -174.3044 -54.3349 -62.9324 57.2606 177.23 179.9726 -59.8344 60.135 174.5794 -65.5501 54.4102 -57.5063 62.3642 -177.6755 59.2857 179.1562 -60.8835 59.3615 -56.2288 173.7173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00251 0.00300 0.00582 0.00659 0.00827 0.01006 0.01146 0.01463 0.01613 0.01678 0.01856 0.01910 0.01969 0.02072 0.02342 0.02408 0.02559 0.02716 0.02839 0.02982 0.03030 0.03149 0.03260 0.03735 0.03878 0.04741 0.04759 0.04779 0.04809 0.04993 0.05536 0.08187 0.09821 0.10967 0.10992 0.11167 0.11694 0.11800 0.11948 0.12281 0.12350 0.13160 0.13749 0.13856 0.13862 0.15232 0.15743 0.16600 0.17614 0.18106 0.18351 0.18606 0.18671 0.18878 0.19393 0.19426 0.20473 0.21743 0.21810 0.24008 0.25453 0.25696 0.26156 0.30247 0.31516 0.31806 0.34158 0.35027 0.35148 0.35277 0.35406 0.35467 0.35618 0.35743 0.35820 0.36087 0.36227 0.36346 0.36410 0.36529 0.36770 0.37556 0.38973 0.42004 0.42529 0.42832 0.45601 0.46818 0.47539 0.48662 0.50937 0.51953 Angle between quadratic step and forces= 58.41 degrees. 1 2 0.00033502 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64106 2.62863 2.62018 2.74582 2.63620 2.53556 2.64034 2.62966 2.60168 2.63327 2.04724 2.61830 2.77906 2.63996 2.04616 2.04762 2.04795 2.61830 2.04909 2.65178 2.63859 2.04943 3.04493 2.27728 3.57349 3.64785 2.82950 2.82448 1.93910 2.05667 2.05684 2.05546 2.05696 2.05611 2.05567 7.30706 1.92839 2.20788 2.14687 1.85174 2.07107 2.36029 1.84838 1.81717 2.40165 2.06424 1.97894 2.16123 2.14284 2.07871 2.10810 2.09637 2.07817 2.03733 2.16726 2.12587 2.08583 2.07145 2.07636 2.11284 2.09398 2.11643 2.04825 2.11851 2.08453 2.12167 2.07698 2.15068 2.07260 2.05990 1.96682 2.09952 2.21666 1.96289 1.94991 1.89733 1.89116 1.86154 1.89803 1.95500 1.97225 1.83441 1.96039 1.86129 1.87014 1.89284 1.89378 1.88830 1.93044 1.92790 1.92937 1.89287 1.89603 1.89179 1.92466 1.93103 1.92649 1.82976 2.83060 3.33073 0.00681 3.13626 -3.12461 0.00484 -0.01468 3.11717 -0.00407 -3.12594 -3.13430 0.02701 0.00343 3.12699 -3.12304 0.00053 -3.14141 -0.00290 -0.01638 3.12212 0.01748 -3.10465 -0.01325 3.10912 -3.14104 -0.01867 -3.11603 0.02079 0.00571 -3.14065 3.13741 0.02605 0.01706 -3.09430 0.00829 -3.14148 -3.12857 0.00485 -0.00249 -3.13909 3.10647 -0.03014 1.93053 -2.11732 -0.08379 -1.17913 1.05621 3.08974 -0.01002 3.12663 3.13968 -0.00685 -3.13948 0.00092 -0.00098 3.13943 -0.00039 3.13968 3.14002 -0.00309 0.00175 3.12202 -3.13833 -0.01806 0.89703 3.02827 -1.16028 -2.22178 -0.09054 2.00409 -1.17107 2.94795 0.90728 1.14324 -3.04218 -0.94832 -1.09838 0.99939 3.09325 3.14111 -1.04431 1.04955 3.04698 -1.14407 0.94964 -1.00367 1.08846 -3.10102 1.03473 3.12687 -1.06262 1.03605 -0.98138 3.03194 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00037 -0.00049 -0.00006 0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00015 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00002 -0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00002 -0.00009 0.00005 -0.00017 0.00018 0.00006 0.00011 -0.00011 -0.00002 -0.00000 -0.00004 0.00005 -0.00001 -0.00002 -0.00000 -0.00004 0.00003 0.00004 0.00001 0.00000 -0.00000 0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00018 0.00000 -0.00004 0.00007 0.00003 0.00001 -0.00006 -0.00005 -0.00017 0.00002 -0.00010 -0.00001 0.00003 0.00004 0.00008 0.00001 0.00002 -0.00005 -0.00003 -0.00001 -0.00008 0.00002 0.00009 -0.00001 0.00006 0.00002 -0.00002 0.00006 0.00002 -0.00006 -0.00034 -0.00014 -0.00042 -0.00010 -0.00010 -0.00006 -0.00005 0.00009 0.00002 0.00040 0.00033 0.00022 0.00023 0.00022 -0.00008 -0.00008 -0.00008 0.00002 0.00009 0.00002 0.00009 -0.00002 -0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00016 0.00004 0.00016 0.00028 -0.00002 0.00003 0.00015 -0.00015 -0.00010 -0.00009 0.00016 0.00008 -0.00009 -0.00015 -0.00011 -0.00003 -0.00010 -0.00006 -0.00007 -0.00014 -0.00010 0.00022 0.00028 0.00023 0.00028 0.00034 0.00030 0.00026 0.00032 0.00028 -0.00038 -0.00050 -0.00047 -0.00004 0.00007 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00037 -0.00049 -0.00006 0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00015 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00002 -0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00002 -0.00009 0.00005 -0.00017 0.00018 0.00006 0.00011 -0.00011 -0.00002 -0.00000 -0.00004 0.00005 -0.00001 -0.00002 -0.00000 -0.00004 0.00003 0.00004 0.00001 0.00000 -0.00000 0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00018 0.00000 -0.00004 0.00007 0.00003 0.00001 -0.00006 -0.00005 -0.00017 0.00002 -0.00010 -0.00001 0.00003 0.00004 0.00008 0.00001 0.00002 -0.00005 -0.00003 -0.00001 -0.00008 0.00002 0.00009 -0.00001 0.00006 0.00002 -0.00002 0.00006 0.00002 -0.00006 -0.00034 -0.00014 -0.00042 -0.00010 -0.00010 -0.00006 -0.00005 0.00009 0.00002 0.00040 0.00033 0.00022 0.00023 0.00022 -0.00008 -0.00008 -0.00008 0.00002 0.00009 0.00002 0.00009 -0.00002 -0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00016 0.00004 0.00016 0.00028 -0.00002 0.00003 0.00015 -0.00015 -0.00010 -0.00009 0.00016 0.00008 -0.00009 -0.00015 -0.00011 -0.00003 -0.00010 -0.00006 -0.00007 -0.00014 -0.00010 0.00022 0.00028 0.00023 0.00028 0.00034 0.00030 0.00026 0.00032 0.00028 -0.00038 -0.00050 -0.00047 2.64102 2.62870 2.62016 2.74583 2.63621 2.53556 2.64033 2.62965 2.60167 2.63327 2.04724 2.61831 2.77910 2.63997 2.04615 2.04762 2.04795 2.61829 2.04909 2.65180 2.63858 2.04942 3.04494 2.27729 3.57386 3.64736 2.82944 2.82450 1.93913 2.05665 2.05684 2.05546 2.05695 2.05612 2.05568 7.30721 1.92840 2.20788 2.14686 1.85174 2.07108 2.36028 1.84836 1.81717 2.40160 2.06429 1.97894 2.16127 2.14280 2.07870 2.10808 2.09639 2.07820 2.03735 2.16722 2.12585 2.08585 2.07145 2.07636 2.11288 2.09393 2.11641 2.04824 2.11853 2.08454 2.12168 2.07697 2.15067 2.07261 2.05991 1.96682 2.09948 2.21669 1.96287 1.94982 1.89738 1.89100 1.86172 1.89809 1.95512 1.97214 1.83439 1.96039 1.86125 1.87019 1.89283 1.89375 1.88830 1.93040 1.92793 1.92942 1.89288 1.89603 1.89178 1.92470 1.93101 1.92645 1.82975 2.83059 3.33055 0.00681 3.13622 -3.12455 0.00486 -0.01467 3.11711 -0.00412 -3.12611 -3.13428 0.02691 0.00342 3.12702 -3.12299 0.00061 -3.14140 -0.00288 -0.01643 3.12209 0.01747 -3.10474 -0.01323 3.10921 -3.14105 -0.01861 -3.11602 0.02077 0.00577 -3.14063 3.13736 0.02571 0.01693 -3.09472 0.00819 -3.14157 -3.12863 0.00479 -0.00240 -3.13907 3.10687 -0.02981 1.93075 -2.11709 -0.08356 -1.17921 1.05613 3.08966 -0.01000 3.12673 3.13970 -0.00676 -3.13950 0.00088 -0.00098 3.13940 -0.00038 3.13969 3.14001 -0.00310 0.00179 3.12219 -3.13829 -0.01790 0.89731 3.02825 -1.16025 -2.22163 -0.09070 2.00399 -1.17116 2.94811 0.90736 1.14315 -3.04234 -0.94844 -1.09841 0.99929 3.09319 3.14104 -1.04444 1.04946 3.04720 -1.14379 0.94987 -1.00339 1.08880 -3.10073 1.03499 3.12719 -1.06234 1.03568 -0.98188 3.03147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001441 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.232538e-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 1.3976 1.391 1.3865 1.453 1.395 1.3418 1.3972 1.3916 1.3767 1.3935 1.0834 1.3855 1.4706 1.397 1.0828 1.0836 1.0837 1.3855 1.0843 1.4033 1.3963 1.0845 1.6113 1.2051 1.891 1.9304 1.4973 1.4947 1.0261 1.0883 1.0884 1.0877 1.0885 1.088 1.0878 3.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 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 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 110.4888 126.502 123.0066 106.0968 118.6636 135.2346 105.9046 104.1162 137.6044 118.2725 113.3847 123.8296 122.7758 119.1013 120.7852 120.113 119.0704 116.7302 124.1747 121.8034 119.5094 118.6856 118.9667 121.0567 119.976 121.2624 117.3558 121.3815 119.4346 121.563 119.0024 123.2249 118.7514 118.0236 112.6902 120.2936 127.0051 112.4652 111.7216 108.7091 108.3557 106.6586 108.749 112.0135 113.0015 105.1038 112.3223 106.6442 107.1511 108.4515 108.5054 108.1916 110.6058 110.4607 110.545 108.4536 108.6343 108.3914 110.2749 110.64 110.3795 104.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 21 30 31 2 -1 162.1814 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 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 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 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 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 0.3902 179.6945 -179.0272 0.277 -0.8409 178.6007 -0.2329 -179.1032 -179.5822 1.5476 0.1963 179.1634 -178.9368 0.0303 -179.9895 -0.1662 -0.9387 178.8846 1.0016 -177.8835 -0.759 178.1395 -179.9683 -1.0698 -178.5356 1.1914 0.327 -179.946 179.7606 1.4926 0.9777 -177.2903 0.4749 -179.9934 -179.2539 0.2777 -0.1427 -179.8568 177.9875 -1.7267 110.6111 -121.3135 -4.8007 -67.559 60.5163 177.0291 -0.5743 179.143 179.8903 -0.3924 -179.8791 0.0529 -0.0559 179.876 -0.0223 179.8905 179.91 -0.1772 0.1004 178.8788 -179.813 -1.0345 51.3962 173.5069 -66.4792 -127.2985 -5.1878 114.8261 -67.0974 168.905 51.9833 65.5027 -174.3044 -54.3349 -62.9324 57.2606 177.23 179.9726 -59.8344 60.135 174.5794 -65.5501 54.4102 -57.5063 62.3642 -177.6755 59.2857 179.1562 -60.8835 59.3615 -56.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.397587 0.000000 1.391013 2.291092 0.000000 2.278290 1.453023 2.289250 0.000000 2.181321 2.248051 1.341760 1.397206 0.000000 3.664620 2.652203 3.569269 1.391558 2.393848 0.000000 3.514624 3.580606 2.398457 2.435225 1.376749 2.802560 0.000000 4.575226 3.834251 4.069234 2.400909 2.731127 1.393468 2.397126 0.000000 4.265463 3.019572 4.444177 2.157147 3.387002 1.083354 3.885747 2.151786 0.000000 4.536092 4.212737 3.637489 2.806654 2.380939 2.438280 1.385547 1.397006 3.414533 0.000000 5.613606 4.765769 5.151878 3.381802 3.813849 2.144890 3.372124 1.082779 2.470344 2.139203 0.000000 5.551120 5.293090 4.542875 3.889988 3.372495 3.413199 2.154724 2.153680 4.298364 1.083552 2.458160 0.000000 2.402019 1.395018 3.592637 2.633565 3.635239 3.471436 4.942559 4.817006 3.408548 5.436462 5.602297 6.518409 0.000000 3.396968 2.165567 4.456345 2.990679 4.231648 3.400323 5.421208 4.793610 3.000531 5.659775 5.406223 6.715494 1.083727 0.000000 2.702077 2.375322 4.083936 3.803061 4.526348 4.804822 5.896059 6.111097 4.793988 6.586785 6.947370 7.667485 1.385542 2.158242 0.000000 3.785942 3.364207 5.168189 4.738692 5.569100 5.597930 6.929313 6.953535 5.415300 7.543311 7.712973 8.626472 2.138255 2.482822 1.084331 0.000000 2.316399 2.761433 3.636411 4.172641 4.468402 5.410565 5.822903 6.572968 5.649732 6.763867 7.525520 7.809939 2.433986 3.421119 1.403264 2.149513 0.000000 1.386539 2.486193 2.441037 3.632432 3.512448 5.001070 4.784613 5.959757 5.498678 5.889050 6.992141 6.878518 2.893593 3.977296 2.462906 3.425931 1.396281 0.000000 3.310467 3.845509 4.548475 5.255126 5.488283 6.493127 6.822160 7.655529 6.704350 7.813957 8.609904 8.848715 3.400905 4.297682 2.146944 2.450661 1.084510 2.132766 0.000000 2.602447 3.938081 2.965795 4.829833 4.284631 6.220259 5.314101 6.966281 6.867597 6.599622 8.040274 7.468469 4.502205 5.585789 3.985255 4.842056 2.693361 1.611305 2.894519 0.000000 4.155398 4.635073 2.792476 3.741334 2.424768 4.269464 1.470616 3.779969 5.352646 2.524197 4.657176 2.785765 6.029483 6.654158 6.781567 7.855292 6.426565 5.189507 7.317353 5.270354 0.000000 5.043727 5.513929 3.750302 4.620104 3.415983 5.024272 2.460760 4.407294 6.069090 3.150070 5.153236 3.135605 6.867287 7.464771 7.602931 8.659362 7.230865 6.003170 8.086006 5.989159 1.497306 0.000000 5.784564 6.044269 4.533066 4.957138 3.917098 5.063021 2.735657 4.187972 6.064403 2.919592 4.738949 2.571425 7.378748 7.850227 8.250714 9.286043 8.022032 6.859541 8.931649 6.983295 2.111387 1.088345 0.000000 5.662301 6.318300 4.336889 5.546601 4.256458 6.052581 3.384668 5.455476 7.109694 4.157036 6.197957 4.054922 7.673348 8.349779 8.287810 9.355220 7.760466 6.457221 8.531093 6.172091 2.112139 1.088431 1.789687 0.000000 4.634510 5.093900 3.495918 4.337729 3.256058 4.832193 2.643264 4.424519 5.818982 3.389532 5.216721 3.599394 6.374174 6.981099 7.058308 8.085135 6.699433 5.539757 7.535603 5.602160 2.107585 1.087701 1.787516 1.788500 0.000000 5.218305 5.677216 3.881251 4.732296 3.509001 5.097050 2.472752 4.415310 6.153082 3.111276 5.136097 3.023240 7.054701 7.641418 7.818515 8.884692 7.453109 6.207352 8.319668 6.172671 1.494651 2.485141 2.735684 2.691423 3.408167 0.000000 5.812356 6.456148 4.445504 5.636923 4.328099 6.111172 3.392375 5.461949 7.179379 4.128696 6.184678 3.971878 7.835823 8.502911 8.479270 9.557223 7.960624 6.640368 8.745073 6.343025 2.109208 2.691843 3.065052 2.438553 3.664960 1.088494 0.000000 5.946375 6.204166 4.649188 5.072283 4.007026 5.146007 2.753515 4.205849 6.159735 2.885325 4.729093 2.437563 7.564910 8.030409 8.460884 9.508094 8.232759 7.047444 9.153285 7.147301 2.111182 2.733067 2.532129 3.057319 3.718684 1.088046 1.785907 0.000000 4.955943 5.391953 3.735685 4.539127 3.422247 4.958348 2.663045 4.435043 5.964871 3.325544 5.183722 3.428355 6.714415 7.299038 7.450260 8.492599 7.105131 5.914548 7.960392 5.937495 2.107912 3.410690 3.719504 3.668804 4.201374 1.087816 1.789672 1.786486 0.000000 3.594951 4.354117 2.208300 3.768313 2.371122 4.596153 2.000516 4.394299 5.656784 3.300803 5.367686 3.739665 5.724474 6.482565 6.291769 7.375980 5.759111 4.445008 6.573976 4.334788 1.026127 2.043284 2.936578 2.361666 2.358570 2.047309 2.362330 2.940504 2.371398 0.000000 2.947772 4.296959 2.909554 4.957747 4.208593 6.309233 5.064141 6.902704 7.050331 6.389313 7.977789 7.179372 5.050257 6.108420 4.713957 5.617930 3.531190 2.352128 3.811717 1.205083 4.841008 5.725786 6.721937 5.813428 5.557142 5.494204 5.585664 6.524296 5.155858 3.866731 0.000000 4.214544 5.381784 4.822986 6.491562 6.114183 7.875468 7.193431 8.740649 8.397007 8.459667 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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= 3.41D-14 1.00D-09 XBig12= 1.43D+02 6.12D+00. AX will form 48 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.41D-14 1.00D-09 XBig12= 1.44D+01 3.40D-01. 99 vectors produced by pass 2 Test12= 3.41D-14 1.00D-09 XBig12= 3.93D-01 1.07D-01. 99 vectors produced by pass 3 Test12= 3.41D-14 1.00D-09 XBig12= 4.84D-03 9.81D-03. 99 vectors produced by pass 4 Test12= 3.41D-14 1.00D-09 XBig12= 4.65D-05 6.24D-04. 99 vectors produced by pass 5 Test12= 3.41D-14 1.00D-09 XBig12= 4.25D-07 5.22D-05. 98 vectors produced by pass 6 Test12= 3.41D-14 1.00D-09 XBig12= 3.37D-09 3.74D-06. 47 vectors produced by pass 7 Test12= 3.41D-14 1.00D-09 XBig12= 2.36D-11 3.40D-07. 4 vectors produced by pass 8 Test12= 3.41D-14 1.00D-09 XBig12= 1.70D-13 2.73D-08. 3 vectors produced by pass 9 Test12= 3.41D-14 1.00D-09 XBig12= 1.17D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 746 with 102 vectors. Isotropic polarizability for W= 0.000000 249.64 Bohr**3. 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 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 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 1.10460 0.88446 0.25176 0.18103 0.18751 0.76716 0.55146 0.44798 0.47449 0.45138 0.10787 0.03085 0.36859 0.32231 0.20649 0.21817 0.05086 0.00735 0.01598 0.01717 0.03224 0.04220 1.10430 0.88476 0.21921 0.24190 0.18464 0.75112 0.51537 0.53572 0.47636 0.36108 0.18208 0.17204 0.37935 -0.98359 -0.08501 -0.11180 -0.04498 0.00477 0.00911 0.01363 0.01687 0.02949 1.08452 0.90856 0.27931 0.32572 0.36390 0.99508 0.62055 0.69691 0.75652 0.86678 0.34988 0.48656 0.60666 -0.12139 -0.11084 -0.08987 -0.06635 0.00209 0.00283 0.00214 0.00600 0.00432 1.10435 0.88468 0.23957 0.22698 0.17584 0.75691 0.53470 0.52697 0.45716 0.38935 0.18534 0.19125 0.36423 -0.82053 -0.22481 -0.02409 -0.04776 0.00465 0.01457 0.00897 0.02881 0.01928 1.10444 0.88453 0.19933 0.25243 0.18413 0.76218 0.47461 0.55246 0.47278 0.39716 -0.07689 0.15733 0.33699 0.43281 0.06647 0.46437 0.08526 0.00770 0.02823 0.01366 0.03689 0.03717 1.10443 0.88469 0.23401 0.23582 0.16641 0.75578 0.53127 0.52948 0.42888 0.46630 0.15926 0.21416 0.34807 0.24407 -0.09901 0.14303 0.03710 0.00382 0.01113 0.00464 0.02153 0.01782 1.10434 0.88470 0.24673 0.18623 0.20773 0.74526 0.54621 0.45597 0.51556 0.40499 0.18848 0.05191 0.40608 0.18591 -0.17828 0.26305 -0.08551 0.00613 0.01402 0.00963 0.02663 0.02850 1.10440 0.88476 0.23406 0.23173 0.17194 0.75256 0.52811 0.52309 0.44132 0.44689 0.26553 0.15219 0.36907 0.14601 0.07530 -0.03921 0.00954 0.00387 0.00429 0.01071 0.02140 0.01747 0.27063 0.49327 0.02146 -0.01377 0.00494 0.01436 0.00559 1.10437 0.88470 0.22960 0.23653 0.17505 0.75114 0.51827 0.53185 0.44561 0.45503 0.18012 0.20295 0.37178 0.00339 -0.02386 0.14356 0.03076 0.00406 0.00931 0.00801 0.01556 0.02062 0.27156 0.48984 0.00974 -0.05308 0.01402 0.00485 0.00600 0.27055 0.49021 0.03001 -0.02558 0.01035 0.00909 0.00621 1.10439 0.88471 0.23772 0.22910 0.17240 0.75219 0.53139 0.52070 0.44037 0.45861 0.18643 0.19451 0.36665 0.08205 0.00421 0.08903 0.04953 0.00385 0.00863 0.00747 0.01646 0.02292 0.27154 0.49710 0.03787 -0.01986 0.00832 0.01061 0.00613 1.10441 0.88473 0.23634 0.23163 0.16971 0.75384 0.52826 0.52390 0.43504 0.44480 0.15474 0.25140 0.37570 0.30454 0.05784 0.05427 0.00839 0.00376 0.01063 0.00425 0.02050 0.01902 0.27248 0.49442 0.02566 -0.05331 0.00545 0.01313 0.00595 1.10447 0.88468 0.23459 0.23513 0.16297 0.75844 0.53235 0.52827 0.41927 0.46946 0.24739 0.16539 0.35921 -0.16453 0.07092 -0.23725 0.02348 0.00379 0.00391 0.01053 0.02203 0.01894 1.10448 0.88466 0.23082 0.24205 0.15796 0.76109 0.53137 0.55181 0.41088 0.44906 0.22309 0.20616 0.33273 0.24124 -0.00427 -0.46820 -0.05719 0.00368 0.00892 0.00923 0.02187 0.01389 0.27189 0.47894 0.04868 0.00085 0.01542 0.00436 0.00538 1.13263 0.85502 0.12470 0.16628 0.14074 0.62126 0.35097 0.40139 0.37709 0.29230 0.10600 0.16656 0.17764 0.12463 0.09752 0.10045 0.11384 0.02946 0.02357 0.03401 0.02986 0.03403 1.09542 0.89598 0.27200 0.25571 0.25609 0.85787 0.62304 0.60433 0.60642 0.68407 0.44495 0.37829 0.37999 -0.35826 0.07968 -0.02349 -0.06667 0.00960 0.00464 0.00996 0.01012 0.00447 1.10440 0.88480 0.23279 0.22085 0.18168 0.74294 0.54820 0.52591 0.45362 0.53556 0.33545 0.29847 0.17756 0.11874 -0.00634 0.03517 -0.02958 0.01500 0.00700 0.01500 0.01100 0.00697 0.27086 0.46819 0.00542 -0.00265 0.01370 0.00454 0.00356 0.27016 0.46921 0.01201 0.00340 0.00630 0.01245 0.00314 0.26895 0.46647 -0.00728 0.01083 0.00606 0.00671 0.00913 1.10439 0.88481 0.22698 0.21661 0.19240 0.74146 0.53746 0.51795 0.47306 0.53982 0.32003 0.28691 0.20738 0.06776 -0.01388 0.02343 -0.02828 0.01334 0.00729 0.01515 0.01150 0.00773 0.27012 0.46909 0.01035 0.00142 0.00605 0.01231 0.00349 0.27100 0.46798 0.01167 0.00265 0.01384 0.00449 0.00355 0.26930 0.46893 -0.00563 -0.00319 0.00498 0.00606 0.01081 0.26193 0.36739 -0.08232 -0.04064 0.02419 0.00726 0.00674 0.26734 0.52365 0.21253 -0.04624 0.00167 0.00418 0.00569 0.77750 1.18747 0.89398 1.08924 0.98360 1.05302 -0.08679 -0.02770 -0.07744 -0.06410 1.54690 1.54206 1.54185 0.41973 0.42869 0.42913 0.33309 0.38268 0.38386 0.88187 1.02797 1.04061 0.33461 0.58259 0.58320 0.00193 0.00226 0.00037 0.00490 0.00326 0.77750 1.18746 0.89411 1.08907 0.98322 1.05763 -0.04634 -0.06777 -0.05572 -0.04534 1.54196 1.54345 1.54553 0.42885 0.42613 0.42230 0.38416 0.36846 0.34662 1.02867 0.98643 0.92719 0.61461 0.52774 0.40595 0.00366 0.00124 0.00463 0.00104 0.00071 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 -0.721911 1.143593 0.030116 1.003568 -0.874055 -0.442683 -0.214265 -0.355008 0.203524 -0.298396 0.257081 0.209160 -0.363316 0.188278 -0.577703 0.236211 0.146576 0.144656 0.174461 -0.499968 -0.024194 -0.415167 0.236389 0.223314 0.239133 -0.353298 0.227162 0.224830 0.248732 0.455464 0.031181 -0.200313 -0.283149 -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 -0.721911 1.143593 0.030116 1.003568 -0.874055 -0.239158 -0.214265 -0.097927 -0.089236 -0.175039 -0.341492 0.321036 0.144656 -0.468787 0.431270 0.283669 0.347425 -0.200313 -0.283149 -0.00000 318.829 -25.932 276.796 -1.582 3.462 153.286 282.507 -14.633 259.923 -3.038 0.842 161.366 -10.1586 0.0010 0.0015 0.0019 3.0607 11.2354 30.3231 48.7473 65.7205 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 29.5481 48.6770 65.6429 78.1160 98.8279 121.8520 144.7442 167.5027 188.8582 227.6368 242.0825 252.5388 271.9433 286.6192 287.5859 297.1751 326.5152 374.3665 429.5274 469.5624 494.3888 559.0948 563.4192 579.9190 587.1953 606.9549 609.3852 638.3863 652.7555 667.2989 703.4759 759.2097 775.0020 788.3167 801.6974 819.2618 861.0374 886.0041 910.4577 932.8256 947.5994 980.6713 1001.3803 1011.7720 1026.1368 1029.3492 1062.1603 1076.6226 1088.0811 1088.9485 1148.8605 1176.8491 1182.1171 1189.6931 1197.8868 1210.1431 1256.1471 1274.6593 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