Gaussian 16 GINC-IRENE6058 PENASFRA cl_dibenzofuran_prot AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 279.87289999999996 1 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,31,32,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;s20;s20;/rC:-.6672,1.0379,.2016;.2826,2.0614,.14;-.0422,-.2034,.2602;1.5803,1.4079,.1526;1.2754,.0459,.2165;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;.5391,4.2083,.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,.2202;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;-4.8239,.3931,.4624;-2.7949,-1.1535,-1.3096; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_dibenzofuran_prot.log nprocshared=128 mem=30GB chk=cl_dibenzofuran_prot.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_prot 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 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 31 32 22 26 30 23 24 25 27 28 29 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 1.891 1.9304 1.4973 1.4947 1.0261 1.0883 1.0884 1.0877 1.0885 1.088 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 32 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 110.4887 126.5021 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 124.1746 121.8034 119.5094 118.6856 118.9667 121.0567 119.9759 121.2624 117.3558 121.3815 119.4346 121.563 119.0024 123.2249 118.7514 118.0237 112.6902 120.2936 127.0051 111.7216 108.7091 108.7491 112.0136 113.0016 105.1038 112.3222 106.6441 107.1511 108.4515 108.5054 108.1916 110.6059 110.4606 110.545 108.4536 108.6343 108.3914 110.2749 110.6399 110.3796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 0.3902 179.6945 -179.0273 0.277 -0.8409 178.6007 -0.2329 -179.1031 -179.5822 1.5476 0.1963 179.1633 -178.9368 0.0303 -179.9895 -0.1661 -0.9387 178.8846 1.0016 -177.8836 -0.7591 178.1395 -179.9683 -1.0697 -178.5355 1.1914 0.327 -179.946 179.7606 1.4926 0.9776 -177.2903 0.4749 -179.9934 -179.2539 0.2778 -0.1426 -179.8568 177.9875 -1.7267 110.6111 -121.3135 -4.8007 -67.5591 60.5163 177.0291 -0.5743 179.143 179.8902 -0.3924 -179.879 0.0529 -0.0559 179.876 -0.0222 179.8906 179.91 -0.1773 0.1004 178.8788 -179.813 -1.0345 173.5069 -66.4792 -5.1879 114.8261 65.5026 -174.3043 -54.3348 -62.9325 57.2606 177.2301 179.9726 -59.8344 60.1351 174.5793 -65.5501 54.4102 -57.5063 62.3642 -177.6754 59.2856 179.1561 -60.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00407 0.00472 0.01245 0.01439 0.01685 0.01767 0.01938 0.01982 0.02075 0.02131 0.02154 0.02163 0.02164 0.02183 0.02185 0.02203 0.02222 0.02228 0.02251 0.02616 0.03249 0.03506 0.04967 0.05666 0.06003 0.06043 0.06044 0.06145 0.06480 0.15813 0.15952 0.15992 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16020 0.16072 0.16393 0.17695 0.18642 0.18882 0.20605 0.22098 0.22165 0.23493 0.23659 0.24634 0.24782 0.24925 0.25018 0.25154 0.26414 0.27595 0.31216 0.32712 0.33067 0.34981 0.34995 0.35018 0.35048 0.35068 0.35188 0.35473 0.35497 0.35551 0.35591 0.35605 0.35655 0.35661 0.36017 0.36614 0.39871 0.41844 0.43403 0.43679 0.44218 0.45259 0.45664 0.46097 0.46477 0.46739 0.47396 0.47709 0.49243 0.54142 0.60917 -3.74293204e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.64272 2.60061 2.63949 2.74539 2.62922 2.56028 2.63166 2.62919 2.60521 2.62790 2.04658 2.61739 2.77849 2.63955 2.04534 2.04780 2.04744 2.62098 2.04607 2.63332 2.65717 2.04687 2.92842 3.32226 3.33584 2.83315 2.83114 1.93605 2.05592 2.05616 2.05504 2.05703 2.05526 2.05560 1.93111 2.16996 2.18211 1.85201 2.08548 2.34569 1.85261 1.81915 2.38791 2.07613 1.96989 2.17368 2.13961 2.07154 2.11127 2.10038 2.06968 2.06301 2.15026 2.12325 2.08798 2.07196 2.08616 2.10885 2.08816 2.10866 2.06417 2.11036 2.09162 2.10923 2.08234 2.14768 2.06739 2.06812 1.98985 2.18406 2.10927 2.10847 2.14728 2.02743 1.95134 1.97138 1.84769 1.95716 1.86216 1.86493 1.89264 1.89350 1.88852 1.92902 1.92609 1.93284 1.88935 1.89728 1.89323 1.92344 1.93319 1.92634 -0.00021 -3.14116 -3.14123 0.00101 0.00020 3.14121 0.00045 -3.13832 -3.14048 0.00394 0.00014 3.14073 3.14094 -0.00165 3.13982 -0.00159 -0.00090 3.14087 -0.00011 3.13777 -0.00002 -3.13798 -3.14083 0.00439 3.14117 -0.00011 -0.00153 3.14037 3.13887 0.02004 -0.00678 -3.12561 0.00130 3.14012 -3.14060 -0.00178 0.00630 -3.13037 3.12392 -0.01275 1.91021 -2.14592 -0.11099 -1.20749 1.01956 3.05450 -0.00374 3.13299 3.14060 -0.00586 -3.14130 0.00075 0.00047 -3.14066 0.00079 3.14095 -3.14035 -0.00018 -0.00135 3.13756 -3.14151 -0.00261 -3.13132 0.01167 0.01328 -3.12692 1.14718 -3.04021 -0.94222 -1.08747 1.00831 3.10631 -3.12364 -1.02785 1.07015 3.07261 -1.12122 0.97388 -0.98658 1.10277 -3.08531 1.04792 3.13727 -1.05082 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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1.93111 2.16996 2.18211 1.85201 2.08548 2.34569 1.85261 1.81915 2.38790 2.07613 1.96990 2.17368 2.13960 2.07154 2.11127 2.10038 2.06968 2.06301 2.15026 2.12324 2.08798 2.07196 2.08616 2.10885 2.08816 2.10866 2.06417 2.11036 2.09162 2.10923 2.08234 2.14768 2.06739 2.06812 1.98985 2.18406 2.10928 2.10847 2.14728 2.02744 1.95134 1.97138 1.84769 1.95716 1.86215 1.86493 1.89264 1.89350 1.88852 1.92902 1.92609 1.93284 1.88934 1.89728 1.89323 1.92344 1.93319 1.92635 -0.00018 -3.14114 -3.14121 0.00101 0.00018 3.14120 0.00046 -3.13829 -3.14049 0.00394 0.00010 3.14070 3.14094 -0.00165 3.13983 -0.00160 -0.00092 3.14083 -0.00011 3.13780 0.00000 -3.13798 -3.14081 0.00439 3.14116 -0.00011 -0.00154 3.14038 3.13886 0.02003 -0.00677 -3.12560 0.00131 3.14013 -3.14060 -0.00179 0.00629 -3.13037 3.12391 -0.01276 1.91021 -2.14592 -0.11098 -1.20749 1.01956 3.05451 -0.00374 3.13298 3.14060 -0.00586 -3.14129 0.00077 0.00046 -3.14067 0.00078 3.14094 -3.14035 -0.00019 -0.00135 3.13754 -3.14151 -0.00262 -3.13127 0.01170 0.01335 -3.12687 1.14718 -3.04022 -0.94222 -1.08748 1.00831 3.10631 -3.12364 -1.02785 1.07014 3.07260 -1.12124 0.97387 -0.98659 1.10275 -3.08533 1.04790 3.13724 -1.05084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000193 0.000023 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.284341e-10 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 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 31 32 22 26 30 23 24 25 27 28 29 1.3985 1.3762 1.3968 1.4528 1.3913 1.3548 1.3926 1.3913 1.3786 1.3906 1.083 1.3851 1.4703 1.3968 1.0823 1.0837 1.0835 1.387 1.0827 1.3935 1.4061 1.0832 1.5497 1.7581 1.7653 1.4992 1.4982 1.0245 1.0879 1.0881 1.0875 1.0885 1.0876 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 32 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 110.6443 124.3298 125.0258 106.1124 119.4893 134.3983 106.1469 104.2298 136.8169 118.9532 112.8665 124.5427 122.5905 118.6903 120.9666 120.3431 118.5837 118.2017 123.2009 121.653 119.6322 118.7146 119.5281 120.8283 119.643 120.8171 118.2682 120.9147 119.8408 120.8499 119.3092 123.0527 118.4529 118.4943 114.0099 125.1377 120.8523 120.8063 123.0303 116.1634 111.8033 112.9517 105.8648 112.137 106.6938 106.8525 108.4403 108.4898 108.2043 110.5247 110.3567 110.7437 108.2516 108.7062 108.4743 110.2052 110.7634 110.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 -0.0122 -179.9751 -179.9792 0.0579 0.0115 179.9782 0.0259 -179.8123 -179.9363 0.2255 0.0079 179.9505 179.9627 -0.0947 179.8983 -0.0913 -0.0518 179.9586 -0.0062 179.7811 -0.0011 -179.7933 -179.9562 0.2516 179.9758 -0.0065 -0.0878 179.9299 179.8439 1.1483 -0.3886 -179.0843 0.0747 179.9158 -179.943 -0.1018 0.361 -179.3568 178.9872 -0.7306 109.4471 -122.9521 -6.3591 -69.1841 58.4167 175.0098 -0.2142 179.507 179.9432 -0.3356 -179.9835 0.0429 0.0269 -179.9467 0.0452 179.9633 -179.9285 -0.0105 -0.0772 179.7687 -179.9952 -0.1494 -179.4114 0.6687 0.7608 -179.1592 65.7288 -174.1914 -53.985 -62.3077 57.7721 177.9785 -178.9714 -58.8916 61.3148 176.0476 -64.2414 55.7991 -56.527 63.184 -176.7755 60.0412 179.7522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 32 17 No pseudopotential on this center. 32 32 32 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 0 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,31,32,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;s20;s20;/rC:-.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;-4.8239,.3931,.4624;-2.7949,-1.1535,-1.3096; 0.000000 1.397587 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0.23201 0.02432 0.02448 0.15061 0.02647 0.05613 0.05225 0.07760 0.00984 0.02787 0.02773 0.06050 0.06008 1.09542 0.89598 0.27073 0.25499 0.25748 0.85812 0.62052 0.60332 0.60886 0.68577 0.44229 0.37843 0.38448 -0.34567 0.07371 -0.01406 -0.06704 0.00970 0.00459 0.00972 0.01048 0.00421 1.10441 0.88479 0.23294 0.22214 0.18006 0.74337 0.54876 0.52833 0.45034 0.53702 0.33916 0.29795 0.17044 0.10574 -0.01017 0.03674 -0.02482 0.01506 0.00725 0.01454 0.01122 0.00661 0.27025 0.46514 -0.00313 -0.00150 0.01398 0.00450 0.00344 0.26995 0.46725 0.00973 0.00273 0.00603 0.01275 0.00316 0.26932 0.46912 -0.00197 -0.00022 0.00592 0.00672 0.00927 1.10440 0.88480 0.22778 0.21619 0.19148 0.74188 0.53923 0.51747 0.47118 0.54358 0.32243 0.28271 0.20352 0.08216 -0.02214 0.02311 -0.02414 0.01310 0.00767 0.01477 0.01189 0.00710 0.26969 0.46812 0.00708 0.00264 0.00574 0.01275 0.00345 0.27053 0.46523 0.00754 0.00785 0.01409 0.00443 0.00355 0.26909 0.46976 -0.00949 -0.00453 0.00511 0.00574 0.01104 0.26393 0.37174 -0.07555 -0.00518 0.02376 0.00710 0.00688 0.77753 1.18741 0.89471 1.08804 0.99226 1.06799 -0.05926 -0.02150 -0.08755 -0.07685 1.54705 1.54097 1.54286 0.41922 0.43064 0.42737 0.33357 0.39423 0.37091 0.85147 1.06015 1.02655 0.23429 0.51006 0.51105 0.00298 0.00335 0.00023 0.00831 0.00455 0.77752 1.18742 0.89463 1.08808 0.99104 1.06357 -0.08380 -0.09925 -0.02461 -0.08154 1.54081 1.54705 1.54290 0.43084 0.41922 0.42728 0.39689 0.33350 0.37074 1.05796 0.85241 1.02433 0.53178 0.25118 0.52428 0.00288 0.00021 0.00310 0.00804 0.00435 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 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 Cl Cl -0.103445 1.268597 0.015345 0.963752 -1.016942 -0.439919 -0.229115 -0.330090 0.213599 -0.294060 0.278549 0.221936 -0.280468 0.223759 -0.639643 0.272453 -0.239045 -0.168198 0.201559 0.015349 -0.042021 -0.401866 0.247328 0.228402 0.241840 -0.360177 0.230524 0.226782 0.253278 0.407317 0.017414 0.017203 1.00000 ./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 -0.443853 -0.434910 -0.414054 -0.378037 -0.369238 -0.067753 -0.040217 -0.009305 -0.007741 0.004877 1.227429 2.546404 1.233195 1.475624 1.248733 1.271230 1.406447 0.353006 1.442910 0.316020 1.611587221772D+03 10.3623 -5.6943 0.6158 11.8398 -90.3352 -68.4781 -119.5937 -23.8810 1.7918 -1.1464 2.4671 24.3243 -26.7914 -23.8810 1.7918 -1.1464 200.3953 -104.7012 -39.0608 94.5047 -36.6150 -7.3751 30.2639 -52.0465 -6.2769 -3.4234 -4899.9984 -2211.5132 -274.4123 271.3341 -6.6273 198.6124 -10.5638 -30.9511 -6.3897 -1124.3188 -953.0742 -518.8633 -6.1100 5.3690 113.0137 0 -1616.4138751 9.104E-9 3.933E-6 1.8342172,18.0845041,-19.9187213,-17.7549526,1.3321965,-0.8522996 C01 [X(C14H13B1Cl2N1O1)] 4.4838666 -2.4736627 0.0380261 -0.000000574 -0.000000374 0.000000028 -0.000002731 -0.000001045 0.000002937 -0.000001891 -0.000004215 0.000002301 -0.000002249 0.000000744 -0.000003820 -0.000001376 0.000001315 0.000001103 -0.000002118 0.000003381 -0.000005738 0.000000368 0.000002125 -0.000002386 -0.000000542 0.000004489 -0.000005358 -0.000003834 0.000003267 -0.000005149 0.000000442 0.000003517 -0.000004908 -0.000001451 0.000005512 -0.000007990 0.000001990 0.000004628 -0.000006087 -0.000004918 -0.000000499 0.000002140 -0.000005739 -0.000000154 -0.000001271 -0.000003978 -0.000002481 0.000002133 -0.000006332 -0.000003643 0.000003064 -0.000003824 -0.000005250 0.000005636 0.000001875 -0.000002705 0.000003267 -0.000003859 -0.000005950 0.000007061 -0.000001537 -0.000007679 0.000009682 0.000003213 0.000002158 -0.000001140 0.000002108 0.000000894 -0.000001435 0.000000945 0.000002973 -0.000003339 0.000002842 0.000000863 0.000000131 -0.000000451 0.000000328 -0.000000390 0.000006531 0.000003277 -0.000000641 0.000008122 0.000001673 -0.000000831 0.000006812 0.000003007 -0.000003773 0.000007456 0.000002354 -0.000001424 0.000003228 -0.000000717 -0.000000206 -0.000002732 -0.000007141 0.000009496 0.000004204 -0.000004653 0.000006910 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,31,32,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;s20;s20;/rC:-.6934,1.0307,.1031;.2627,2.0513,.1091;-.0855,-.2037,.1236;1.5567,1.3914,.1357;1.2483,.0334,.1428;2.8929,1.7788,.1527;2.2164,-.9478,.1713;3.8734,.793,.1781;3.1696,2.8258,.1466;3.5474,-.5652,.1853;4.9177,1.0772,.1902;4.3381,-1.3061,.1972;-.1527,3.379,.0913;.5694,4.1867,.0972;-1.5145,3.641,.0661;-1.866,4.665,.0515;-2.4422,2.6012,.0596;-2.0735,1.2444,.0787;-3.4962,2.85,.0403;-3.1489,.1285,.0758;1.7826,-2.3526,.1557;2.1014,-3.0194,-1.1487;3.1831,-3.0738,-1.252;1.6683,-4.0175,-1.1409;1.6745,-2.4205,-1.9497;2.2911,-3.134,1.3284;1.8698,-4.1365,1.2785;3.3763,-3.1795,1.2732;1.9791,-2.6296,2.2402;.7612,-2.3312,.2334;-4.8604,.5276,.0284;-2.7515,-1.5908,.1208; Gaussian 16 GINC-IRENE6058 PENASFRA cl_dibenzofuran_prot 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 0 279.87289999999996 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,31,32,21,3/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;s20;s20;/rC:-.6934,1.0307,.1031;.2627,2.0513,.1091;-.0855,-.2037,.1236;1.5567,1.3914,.1357;1.2483,.0334,.1428;2.8929,1.7788,.1527;2.2164,-.9478,.1713;3.8734,.793,.1781;3.1696,2.8258,.1466;3.5474,-.5652,.1853;4.9177,1.0772,.1902;4.3381,-1.3061,.1972;-.1527,3.379,.0913;.5694,4.1867,.0972;-1.5145,3.641,.0661;-1.866,4.665,.0515;-2.4422,2.6012,.0596;-2.0735,1.2444,.0787;-3.4962,2.85,.0403;-3.1489,.1285,.0758;1.7826,-2.3526,.1557;2.1014,-3.0194,-1.1487;3.1831,-3.0738,-1.252;1.6683,-4.0175,-1.1409;1.6745,-2.4205,-1.9497;2.2911,-3.134,1.3284;1.8698,-4.1365,1.2785;3.3763,-3.1795,1.2732;1.9791,-2.6296,2.2402;.7612,-2.3312,.2334;-4.8604,.5276,.0284;-2.7515,-1.5908,.1208; cl_dibenzofuran_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 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 31 32 22 26 30 23 24 25 27 28 29 1.3985 1.3762 1.3968 1.4528 1.3913 1.3548 1.3926 1.3913 1.3786 1.3906 1.083 1.3851 1.4703 1.3968 1.0823 1.0837 1.0835 1.387 1.0827 1.3935 1.4061 1.0832 1.5497 1.7581 1.7653 1.4992 1.4982 1.0245 1.0879 1.0881 1.0875 1.0885 1.0876 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 32 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 110.6443 124.3298 125.0258 106.1124 119.4893 134.3983 106.1469 104.2298 136.8169 118.9532 112.8665 124.5427 122.5905 118.6903 120.9666 120.3431 118.5837 118.2017 123.2009 121.653 119.6322 118.7146 119.5281 120.8283 119.643 120.8171 118.2682 120.9147 119.8408 120.8499 119.3092 123.0527 118.4529 118.4943 114.0099 125.1377 120.8523 120.8063 123.0303 116.1634 111.8033 112.9517 105.8648 112.137 106.6938 106.8525 108.4403 108.4898 108.2043 110.5247 110.3567 110.7437 108.2516 108.7062 108.4743 110.2052 110.7634 110.3714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -0.0122 -179.9751 -179.9792 0.0579 0.0115 179.9782 0.0259 -179.8123 -179.9363 0.2255 0.0079 179.9505 179.9627 -0.0947 179.8983 -0.0913 -0.0518 179.9586 -0.0062 179.7811 -0.0011 -179.7933 -179.9562 0.2516 179.9758 -0.0065 -0.0878 179.9299 179.8439 1.1483 -0.3886 -179.0843 0.0747 179.9158 -179.943 -0.1018 0.361 -179.3568 178.9872 -0.7306 109.4471 -122.9521 -6.3591 -69.1841 58.4167 175.0098 -0.2142 179.507 179.9432 -0.3356 -179.9835 0.0429 0.0269 -179.9467 0.0452 179.9633 -179.9285 -0.0105 -0.0772 179.7687 -179.9952 -0.1494 -179.4114 0.6687 0.7608 -179.1592 65.7288 -174.1914 -53.985 -62.3077 57.7721 177.9785 -178.9714 -58.8916 61.3148 176.0476 -64.2414 55.7991 -56.527 63.184 -176.7755 60.0412 179.7522 -60.2073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00444 0.00525 0.00950 0.01093 0.01240 0.01576 0.01684 0.01905 0.01974 0.02073 0.02134 0.02304 0.02510 0.02589 0.02689 0.02774 0.02897 0.03048 0.03075 0.03244 0.03663 0.04238 0.04671 0.04814 0.04921 0.04954 0.05306 0.05646 0.06772 0.11144 0.11441 0.12019 0.12343 0.12363 0.12510 0.13190 0.13227 0.13858 0.15218 0.15708 0.16435 0.16637 0.17721 0.17921 0.18353 0.18735 0.19296 0.19328 0.19626 0.19784 0.20812 0.21458 0.22071 0.23066 0.24820 0.25863 0.27524 0.27722 0.29880 0.31588 0.31757 0.31923 0.33317 0.35095 0.35469 0.35530 0.35615 0.35704 0.35893 0.36106 0.36399 0.36465 0.36575 0.36664 0.36682 0.36752 0.37551 0.39205 0.40152 0.42685 0.43332 0.43578 0.45890 0.46889 0.47249 0.49687 0.50662 0.52680 0.58188 Angle between quadratic step and forces= 71.96 degrees. 1 2 0.00002806 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.64272 2.60061 2.63949 2.74539 2.62922 2.56028 2.63166 2.62919 2.60521 2.62790 2.04658 2.61739 2.77849 2.63955 2.04534 2.04780 2.04744 2.62098 2.04607 2.63332 2.65717 2.04687 2.92842 3.32226 3.33584 2.83315 2.83114 1.93605 2.05592 2.05616 2.05504 2.05703 2.05526 2.05560 1.93111 2.16996 2.18211 1.85201 2.08548 2.34569 1.85261 1.81915 2.38791 2.07613 1.96989 2.17368 2.13961 2.07154 2.11127 2.10038 2.06968 2.06301 2.15026 2.12325 2.08798 2.07196 2.08616 2.10885 2.08816 2.10866 2.06417 2.11036 2.09162 2.10923 2.08234 2.14768 2.06739 2.06812 1.98985 2.18406 2.10927 2.10847 2.14728 2.02743 1.95134 1.97138 1.84769 1.95716 1.86216 1.86493 1.89264 1.89350 1.88852 1.92902 1.92609 1.93284 1.88935 1.89728 1.89323 1.92344 1.93319 1.92634 -0.00021 -3.14116 -3.14123 0.00101 0.00020 3.14121 0.00045 -3.13832 -3.14048 0.00394 0.00014 3.14073 3.14094 -0.00165 3.13982 -0.00159 -0.00090 3.14087 -0.00011 3.13777 -0.00002 -3.13798 -3.14083 0.00439 3.14117 -0.00011 -0.00153 3.14037 3.13887 0.02004 -0.00678 -3.12561 0.00130 3.14012 -3.14060 -0.00178 0.00630 -3.13037 3.12392 -0.01275 1.91021 -2.14592 -0.11099 -1.20749 1.01956 3.05450 -0.00374 3.13299 3.14060 -0.00586 -3.14130 0.00075 0.00047 -3.14066 0.00079 3.14095 -3.14035 -0.00018 -0.00135 3.13756 -3.14151 -0.00261 -3.13132 0.01167 0.01328 -3.12692 1.14718 -3.04021 -0.94222 -1.08747 1.00831 3.10631 -3.12364 -1.02785 1.07015 3.07261 -1.12122 0.97388 -0.98658 1.10277 -3.08531 1.04792 3.13727 -1.05082 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00002 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00005 0.00003 0.00007 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00002 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00005 0.00003 0.00007 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 2.64272 2.60061 2.63948 2.74539 2.62922 2.56028 2.63166 2.62919 2.60521 2.62790 2.04658 2.61739 2.77848 2.63955 2.04534 2.04780 2.04744 2.62098 2.04607 2.63332 2.65717 2.04687 2.92843 3.32226 3.33584 2.83315 2.83114 1.93605 2.05592 2.05616 2.05504 2.05703 2.05526 2.05560 1.93111 2.16997 2.18211 1.85201 2.08548 2.34569 1.85261 1.81915 2.38790 2.07613 1.96989 2.17368 2.13960 2.07154 2.11126 2.10038 2.06968 2.06302 2.15025 2.12324 2.08798 2.07196 2.08616 2.10885 2.08816 2.10866 2.06417 2.11036 2.09162 2.10923 2.08234 2.14767 2.06739 2.06812 1.98985 2.18406 2.10928 2.10847 2.14727 2.02744 1.95134 1.97138 1.84769 1.95716 1.86215 1.86493 1.89264 1.89350 1.88852 1.92902 1.92609 1.93284 1.88934 1.89728 1.89324 1.92343 1.93319 1.92635 -0.00018 -3.14115 -3.14121 0.00101 0.00018 3.14120 0.00046 -3.13829 -3.14048 0.00396 0.00011 3.14070 3.14095 -0.00165 3.13983 -0.00160 -0.00093 3.14083 -0.00011 3.13780 -0.00001 -3.13799 -3.14081 0.00439 3.14117 -0.00011 -0.00154 3.14038 3.13885 0.02003 -0.00677 -3.12560 0.00131 3.14013 -3.14060 -0.00178 0.00630 -3.13037 3.12391 -0.01275 1.91021 -2.14592 -0.11098 -1.20749 1.01956 3.05450 -0.00374 3.13298 3.14060 -0.00586 -3.14129 0.00076 0.00046 -3.14067 0.00078 3.14094 -3.14035 -0.00019 -0.00135 3.13753 -3.14151 -0.00263 -3.13127 0.01170 0.01335 -3.12687 1.14718 -3.04022 -0.94222 -1.08748 1.00831 3.10630 -3.12364 -1.02785 1.07014 3.07258 -1.12127 0.97384 -0.98661 1.10272 -3.08535 1.04787 3.13721 -1.05086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000188 0.000028 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.509744e-10 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 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 31 32 22 26 30 23 24 25 27 28 29 1.3985 1.3762 1.3968 1.4528 1.3913 1.3548 1.3926 1.3913 1.3786 1.3906 1.083 1.3851 1.4703 1.3968 1.0823 1.0837 1.0835 1.387 1.0827 1.3935 1.4061 1.0832 1.5497 1.7581 1.7653 1.4992 1.4982 1.0245 1.0879 1.0881 1.0875 1.0885 1.0876 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 32 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 110.6443 124.3298 125.0258 106.1124 119.4893 134.3983 106.1469 104.2298 136.8169 118.9532 112.8665 124.5427 122.5905 118.6903 120.9666 120.3431 118.5837 118.2017 123.2009 121.653 119.6322 118.7146 119.5281 120.8283 119.643 120.8171 118.2682 120.9147 119.8408 120.8499 119.3092 123.0527 118.4529 118.4943 114.0099 125.1377 120.8523 120.8063 123.0303 116.1634 111.8033 112.9517 105.8648 112.137 106.6938 106.8525 108.4403 108.4898 108.2043 110.5247 110.3567 110.7437 108.2516 108.7062 108.4743 110.2052 110.7634 110.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 31 32 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 -0.0122 -179.9751 -179.9792 0.0579 0.0115 179.9782 0.0259 -179.8123 -179.9363 0.2255 0.0079 179.9505 179.9627 -0.0947 179.8983 -0.0913 -0.0518 179.9586 -0.0062 179.7811 -0.0011 -179.7933 -179.9562 0.2516 179.9758 -0.0065 -0.0878 179.9299 179.8439 1.1483 -0.3886 -179.0843 0.0747 179.9158 -179.943 -0.1018 0.361 -179.3568 178.9872 -0.7306 109.4471 -122.9521 -6.3591 -69.1841 58.4167 175.0098 -0.2142 179.507 179.9432 -0.3356 -179.9835 0.0429 0.0269 -179.9467 0.0452 179.9633 -179.9285 -0.0105 -0.0772 179.7687 -179.9952 -0.1494 -179.4114 0.6687 0.7608 -179.1592 65.7288 -174.1914 -53.985 -62.3077 57.7721 177.9785 -178.9714 -58.8916 61.3148 176.0476 -64.2414 55.7991 -56.527 63.184 -176.7755 60.0412 179.7522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.398469 0.000000 1.376181 2.281809 0.000000 2.279039 1.452798 2.289393 0.000000 2.183237 2.246030 1.354843 1.392616 0.000000 3.663791 2.644635 3.577952 1.391308 2.398133 0.000000 3.519349 3.579836 2.419578 2.430676 1.378618 2.809269 0.000000 4.573648 3.824354 4.082853 2.393170 2.733073 1.390625 2.403414 0.000000 4.259966 3.008607 4.446844 2.158527 3.389557 1.083004 3.892181 2.151366 0.000000 4.531939 4.200176 3.651394 2.791736 2.376156 2.433828 1.385061 1.396792 3.412145 0.000000 5.612020 4.756584 5.165043 3.376160 3.815320 2.143288 3.376166 1.082347 2.472886 2.138970 0.000000 5.548514 5.281030 4.559509 3.875147 3.368117 3.406913 2.151985 2.150022 4.294208 1.083651 2.452786 0.000000 2.409792 1.391321 3.583561 2.621981 3.627544 3.440982 4.933595 4.785928 3.368587 5.408973 5.569370 6.490733 0.000000 3.399272 2.157355 4.439102 2.964765 4.208692 3.346577 5.392651 4.737086 2.935238 5.608614 5.346514 6.662118 1.083460 0.000000 2.736602 2.384798 4.102098 3.807568 4.544643 4.785422 5.914982 6.095353 4.755241 6.582492 6.925462 7.664468 1.386963 2.154444 0.000000 3.819078 3.371319 5.184562 4.736880 5.582013 5.566620 6.941386 6.924532 5.361849 7.528454 7.675305 8.611972 2.142537 2.482382 1.082736 0.000000 2.350824 2.760615 3.664088 4.178531 4.496678 5.398858 5.857419 6.570421 5.616989 6.776211 7.517170 7.826764 2.418191 3.403703 1.393491 2.142732 0.000000 1.396757 2.471805 2.459933 3.633610 3.536253 4.995592 4.818407 5.964887 5.476876 5.906012 6.994142 6.901318 2.871651 3.955106 2.460964 3.426987 1.406116 0.000000 3.342058 3.843391 4.578781 5.260040 5.518530 6.479206 6.861015 7.652553 6.666716 7.829257 8.599963 8.869864 3.385421 4.280093 2.133841 2.439583 1.083156 2.145598 0.000000 2.616077 3.916195 3.081700 4.872407 4.398695 6.263499 5.472937 7.054405 6.870478 6.733027 8.122994 7.624172 4.420710 5.504068 3.874054 4.714373 2.571667 1.549651 2.743784 0.000000 4.192815 4.658987 2.847460 3.750811 2.445041 4.277907 1.470311 3.777167 5.360893 2.512061 4.646930 2.761852 6.049850 6.651084 6.841125 7.910016 6.511290 5.273809 7.412505 5.520965 0.000000 5.077519 5.538489 3.785383 4.626162 3.422739 5.034097 2.459068 4.408515 6.081523 3.145428 5.148454 3.122459 6.896273 7.471735 7.675330 8.730975 7.327658 6.092294 8.197344 6.242913 1.499239 0.000000 5.806044 6.053739 4.562119 4.950620 3.917050 5.060082 2.734977 4.180195 6.063092 2.914057 4.724389 2.561074 7.387210 7.833637 8.300132 9.331678 8.097438 6.931725 9.020731 7.218799 2.112637 1.087948 0.000000 5.710467 6.353626 4.383996 5.558628 4.270121 6.063797 3.383105 5.453793 7.123368 4.148346 6.187668 4.033679 7.716422 8.369540 8.380861 9.449757 7.883114 6.570813 8.673487 6.471054 2.113363 1.088074 1.788190 0.000000 4.661709 5.121395 3.508579 4.346619 3.252957 4.851593 2.638359 4.437289 5.844074 3.392392 5.227972 3.598058 6.413950 7.004685 7.139603 8.169650 6.797129 5.620772 7.646816 5.819340 2.109271 1.087481 1.785882 1.790172 0.000000 5.268174 5.699894 3.960568 4.737243 3.539123 5.087247 2.474735 4.387376 6.139051 3.079669 5.092136 2.968449 7.065607 7.620571 7.872524 8.929504 7.543599 6.307266 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4.622078 1.024514 2.044455 2.936526 2.356925 2.368091 2.045513 2.362347 2.939298 2.366368 0.000000 4.197872 5.345415 4.831497 6.475792 6.129695 7.854500 7.230297 8.739116 8.353222 8.479981 9.794870 9.381019 5.504190 6.547985 4.570437 5.107249 3.185596 2.877973 2.693428 1.758064 7.241556 7.901461 8.905412 8.040425 7.436970 8.138838 8.283257 9.117818 7.850983 6.310064 0.000000 3.332942 4.727620 3.005262 5.239675 4.317050 6.573728 5.009558 7.041018 7.386944 6.382233 8.120382 7.095774 5.608381 6.664001 5.376312 6.318513 4.203817 2.915425 4.503565 1.765252 4.597738 5.215659 6.269203 5.197594 4.956287 5.409917 5.401609 6.434414 5.286703 3.591655 2.990603 0.000000 0.4862425 0.2232390 0.1579655 1 -1616.41387515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.36D-14 1.01D-09 XBig12= 1.42D+02 5.18D+00. AX will form 47 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.36D-14 1.01D-09 XBig12= 1.48D+01 5.10D-01. 96 vectors produced by pass 2 Test12= 3.36D-14 1.01D-09 XBig12= 4.29D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 3.36D-14 1.01D-09 XBig12= 5.44D-03 9.15D-03. 96 vectors produced by pass 4 Test12= 3.36D-14 1.01D-09 XBig12= 5.39D-05 7.25D-04. 96 vectors produced by pass 5 Test12= 3.36D-14 1.01D-09 XBig12= 5.42D-07 9.19D-05. 95 vectors produced by pass 6 Test12= 3.36D-14 1.01D-09 XBig12= 4.35D-09 7.23D-06. 53 vectors produced by pass 7 Test12= 3.36D-14 1.01D-09 XBig12= 2.83D-11 5.47D-07. 3 vectors produced by pass 8 Test12= 3.36D-14 1.01D-09 XBig12= 1.91D-13 4.52D-08. 3 vectors produced by pass 9 Test12= 3.36D-14 1.01D-09 XBig12= 1.23D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 730 with 99 vectors. Isotropic polarizability for W= 0.000000 237.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 71 72 73 74 75 76 77 78 79 80 O O O O O V V V V V -0.443853 -0.434910 -0.414054 -0.378037 -0.369238 -0.067753 -0.040217 -0.009305 -0.007741 0.004877 1.227429 2.546404 1.233195 1.475624 1.248733 1.271230 1.406447 0.353006 1.442911 0.316021 1.611587221419D+03 PT52697.200S 2024-03-28T19:25:11.000 -10.42550 -10.42541 -10.41521 -10.41444 -10.37921 -10.37630 -10.36873 -10.36668 -10.36329 -10.36217 -10.35755 -10.35074 -10.34492 -9.63705 -9.63284 -7.38364 -7.37942 -7.37840 -7.37648 -7.37413 -7.37236 -7.00057 -1.30307 -1.21250 -1.05042 -1.03490 -1.00610 -0.96850 -0.96648 -0.94715 -0.93004 -0.91361 -0.90503 -0.87726 -0.81551 -0.80894 -0.77872 -0.76157 -0.72939 -0.70491 -0.69653 -0.67428 -0.66544 -0.65461 -0.63800 -0.63620 -0.61675 -0.60594 -0.59705 -0.59487 -0.58498 -0.58305 -0.57261 -0.56931 -0.56226 -0.54312 -0.53392 -0.53054 -0.52089 -0.51875 -0.50677 -0.50085 -0.49524 -0.45341 -0.44923 -0.44385 -0.43491 -0.41405 -0.37804 -0.36924 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-0.01017 0.03674 -0.02482 0.01506 0.00725 0.01454 0.01122 0.00661 0.27025 0.46514 -0.00313 -0.00150 0.01398 0.00450 0.00344 0.26995 0.46725 0.00973 0.00273 0.00603 0.01275 0.00316 0.26932 0.46912 -0.00197 -0.00022 0.00592 0.00672 0.00927 1.10440 0.88480 0.22778 0.21619 0.19148 0.74188 0.53923 0.51747 0.47118 0.54358 0.32243 0.28271 0.20352 0.08216 -0.02214 0.02311 -0.02414 0.01310 0.00767 0.01477 0.01189 0.00710 0.26969 0.46812 0.00708 0.00264 0.00574 0.01275 0.00345 0.27053 0.46523 0.00754 0.00785 0.01409 0.00443 0.00355 0.26909 0.46976 -0.00949 -0.00453 0.00511 0.00574 0.01104 0.26393 0.37174 -0.07555 -0.00518 0.02376 0.00710 0.00688 0.77753 1.18741 0.89471 1.08804 0.99226 1.06799 -0.05926 -0.02150 -0.08755 -0.07685 1.54705 1.54097 1.54286 0.41922 0.43064 0.42737 0.33357 0.39423 0.37091 0.85147 1.06015 1.02655 0.23429 0.51006 0.51105 0.00298 0.00335 0.00023 0.00831 0.00455 0.77752 1.18742 0.89463 1.08808 0.99104 1.06357 -0.08380 -0.09925 -0.02461 -0.08154 1.54081 1.54705 1.54290 0.43084 0.41922 0.42728 0.39689 0.33350 0.37074 1.05796 0.85241 1.02433 0.53178 0.25118 0.52428 0.00288 0.00021 0.00310 0.00804 0.00435 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 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 Cl Cl -0.103445 1.268598 0.015345 0.963752 -1.016941 -0.439919 -0.229115 -0.330090 0.213599 -0.294060 0.278549 0.221936 -0.280468 0.223759 -0.639643 0.272453 -0.239045 -0.168199 0.201559 0.015349 -0.042021 -0.401866 0.247328 0.228402 0.241840 -0.360177 0.230524 0.226782 0.253278 0.407317 0.017414 0.017204 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 31 32 C C O C C C C C C C C C C B N C C Cl Cl -0.103445 1.268598 0.015345 0.963752 -1.016941 -0.226320 -0.229115 -0.051541 -0.072124 -0.056709 -0.367190 -0.037486 -0.168199 0.015349 0.365296 0.315704 0.350407 0.017414 0.017204 1.00000 312.382 -20.665 273.609 3.665 -1.475 127.648 277.269 -11.736 261.148 2.606 -1.456 140.368 0.0013 0.0018 0.0024 7.7515 15.3786 22.6777 32.9096 65.1934 80.8155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6425 64.1840 80.5013 93.4391 111.7959 136.8791 150.5380 185.7400 220.0187 245.0905 270.3565 294.5303 299.2142 300.5118 302.2370 318.9993 378.0460 381.2550 435.5417 447.7599 485.5458 555.1479 573.2245 578.3096 592.9546 593.6810 634.0337 639.0672 688.3159 718.0280 774.1612 777.2852 823.4476 827.6610 840.7502 878.1451 884.4084 929.8745 940.5794 966.8013 981.1635 1020.3651 1027.8887 1029.1631 1030.5459 1089.1438 1098.1654 1105.1246 1161.0269 1177.3441 1188.4262 1203.9758 1212.2620 1234.2484 1264.1536 1272.9827 1282.0297 1313.2682 1342.9541 1364.9348 1388.2476 1441.9661 1444.8787 1457.5765 1463.6245 1480.4523 1492.6426 1505.5383 1508.3306 1517.1517 1523.5028 1540.3190 1547.8149 1658.6145 1667.5536 1677.0568 1725.0531 3097.1088 3102.1575 3202.8570 3206.2626 3208.6927 3210.5229 3210.8741 3215.2283 3219.7571 3220.4865 3230.0164 3231.3331 3460.4123 22.2077 5.6636 4.1522 5.4792 2.9153 4.1815 7.4487 3.8912 15.2635 7.7052 1.2955 4.0906 2.4555 4.0447 3.6459 1.3331 10.2569 4.7108 6.0657 3.2554 4.7442 3.6134 4.0286 6.8674 6.0032 5.7348 4.5320 5.3129 6.6413 6.2596 4.6097 2.5690 1.4150 5.9601 1.8138 7.2410 5.7056 8.5262 4.6885 1.3423 1.3709 2.4672 1.3381 3.4980 1.3721 1.1556 1.8998 2.2729 2.5027 1.4120 1.8360 1.3584 1.6168 2.8793 3.0074 1.9971 2.3294 2.0313 2.4872 6.6871 3.6217 1.3125 2.3475 1.4661 1.1933 1.0831 1.1279 1.2541 1.5600 1.1346 1.0966 2.7100 3.0321 6.7921 7.6452 7.2188 8.1764 1.0310 1.0306 1.1087 1.1080 1.1078 1.0947 1.0882 1.1017 1.0922 1.0949 1.0978 1.0981 1.0768 0.0139 0.0137 0.0159 0.0282 0.0215 0.0462 0.0995 0.0791 0.4353 0.2727 0.0558 0.2091 0.1295 0.2152 0.1962 0.0799 0.8637 0.4034 0.6779 0.3845 0.6590 0.6561 0.7799 1.3532 1.2436 1.1909 1.0734 1.2784 1.8539 1.9014 1.6277 0.9145 0.5653 2.4055 0.7554 3.2899 2.6294 4.3437 2.4438 0.7392 0.7775 1.5134 0.8330 2.1829 0.8585 0.8077 1.3498 1.6355 1.9876 1.1532 1.5278 1.1602 1.3999 2.5843 2.8317 1.9068 2.2558 2.0641 2.6430 7.3403 4.1125 1.6079 2.8875 1.8351 1.5062 1.3986 1.4805 1.6748 2.0910 1.5387 1.4996 3.7883 4.2799 11.0089 12.5256 11.9622 14.3357 5.8269 5.8435 6.7009 6.7112 6.7200 6.6483 6.6101 6.7101 6.6711 6.6905 6.7481 6.7552 7.5968 0.4373 2.0766 4.6559 5.0589 4.1705 0.0902 3.1142 0.0320 2.0637 1.8037 0.8671 0.4384 1.4451 0.9046 1.9580 0.0571 1.3002 4.6072 3.0701 1.4119 16.0009 0.1059 2.0116 14.0744 15.1375 12.2861 13.5442 1.8056 23.5899 24.6628 39.1917 5.2122 82.0022 63.2348 3.5971 57.4395 16.4888 373.0393 61.4198 0.6922 0.0383 31.3550 0.9199 130.8066 12.1490 2.5690 40.1159 1.1767 66.1340 39.6215 2.1259 32.3828 68.3302 169.9070 58.6066 28.9494 222.5466 34.7456 5.0560 0.6507 0.3706 76.2005 107.3464 40.7291 17.6803 3.8131 8.8555 7.1574 24.4467 41.9696 11.8970 164.7133 13.0985 44.7103 130.9918 0.5912 10.0865 3.3159 1.0049 1.8938 0.5646 0.3598 2.6561 0.5490 0.4496 0.0471 1.7925 6.6135 0.9043 105.7643 -0.00 -0.01 0.07 -0.00 -0.01 0.09 0.00 -0.01 0.02 -0.00 -0.00 0.04 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.09 0.00 0.01 -0.08 -0.01 0.01 0.03 0.01 0.01 -0.13 0.00 0.01 -0.11 0.01 0.01 -0.19 -0.00 -0.01 0.14 -0.00 -0.01 0.16 -0.00 -0.01 0.14 -0.00 -0.01 0.17 -0.00 -0.01 0.09 -0.00 -0.01 0.06 -0.00 -0.01 0.07 -0.01 0.00 0.03 0.03 -0.01 -0.11 0.00 0.02 -0.13 0.00 0.04 -0.16 0.02 0.01 -0.14 -0.03 0.03 -0.11 0.06 -0.03 -0.14 0.04 -0.02 -0.13 0.06 -0.05 -0.19 0.11 -0.03 -0.12 0.03 -0.02 -0.09 0.00 0.01 -0.52 -0.05 0.01 0.55 -0.00 -0.01 -0.11 -0.00 -0.01 -0.05 0.00 -0.01 -0.11 -0.00 -0.01 0.04 -0.00 -0.01 -0.02 -0.01 -0.00 0.18 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