Gaussian 16 GINC-IRENE4208 PENASFRA cl_xanthene AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 315.90499999999986 0 1 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,41,42,30,11;40/E:(1,2)(3,4)(19,20);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0ClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;;s29;s29;/rC:-.0521,2.2506,-.1274;-.9158,3.184,-.7057;-2.2615,2.886,-.8948;-2.7703,1.6351,-.5498;-1.9463,.6752,.0309;-.6265,1.0485,.2551;-.5246,4.1414,-1.0326;-2.9191,3.6218,-1.3442;-3.8118,1.4135,-.7511;-2.346,-.7557,.4113;.2293,.1159,.8086;-3.635,-1.1925,-.2848;-3.9028,-2.2109,.0062;-4.4659,-.5498,.0141;-3.5402,-1.1538,-1.3729;-2.5485,-.8358,1.9416;-3.3696,-.1794,2.242;-2.7945,-1.8601,2.2351;-1.6505,-.528,2.4806;-1.1606,-1.6448,.0195;.1041,-1.1171,.2446;-1.2264,-2.9033,-.572;1.2801,-1.7389,-.1628;-.0622,-3.5785,-.926;-2.1861,-3.3628,-.7742;1.1897,-3.0006,-.7388;-.1302,-4.5603,-1.3796;2.0789,-3.5248,-1.0661;1.5252,2.4339,-.0042;2.4967,-.9749,-.0307;2.9937,-.9046,1.3569;3.3313,-1.8905,1.6933;3.8259,-.2004,1.3917;2.2029,-.5361,2.0057;3.562,-1.355,-.963;4.3405,-.5918,-.9164;4.0048,-2.323,-.7074;3.1636,-1.3901,-1.977;2.0638,1.2345,-.7234;2.1917,.3949,-.3937;2.2851,3.7755,-1.0623;2.3103,2.3093,1.6885; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_xanthene.log nprocshared=128 mem=30GB chk=cl_xanthene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_xanthene Add virtual bond connecting atoms H40 and H39 Dist= 1.72D+00. Add virtual bond connecting atoms H39 and B29 Dist= 2.83D+00. Add virtual bond connecting atoms H40 and N30 Dist= 2.74D+00. The following ModRedundant input section has been read: B 29 39 F B 39 40 F B 30 40 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.397 1.3861 1.5927 1.3912 1.0847 1.3938 1.0843 1.392 1.0837 1.3898 1.5336 1.3815 1.5286 1.5458 1.5327 1.3616 1.0925 1.0921 1.093 1.0932 1.0936 1.0916 1.3888 1.3921 1.3913 1.3916 1.0831 1.3899 1.4426 1.3916 1.0836 1.0829 1.4986 1.87 1.87 1.4757 1.4658 1.4495 1.095 1.0907 1.0873 1.0911 1.0947 1.0901 0.911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40 115.943 124.5731 119.2612 120.7456 119.4395 119.7971 120.7748 119.8458 119.3514 120.3999 119.2349 120.3602 116.3748 126.3371 117.2692 125.5892 116.0654 118.1322 111.9322 109.1464 106.0382 108.9967 111.7159 108.9243 112.8575 110.5969 110.4107 111.7198 106.811 108.6289 108.5181 109.8344 110.0962 111.4977 108.6467 108.2357 108.4593 116.2596 126.6159 117.0949 119.6663 116.6321 123.5397 120.4745 120.3142 119.2062 118.1645 116.7044 124.9978 121.1229 119.576 119.281 119.4287 120.7483 119.8027 103.1036 116.1811 118.5637 99.0096 103.3075 112.9144 113.2873 114.6712 107.4645 111.4435 105.1499 103.8095 110.4749 108.526 109.4065 109.6516 110.2463 108.4902 108.0631 112.0102 109.5302 108.659 108.8472 109.6638 127.9101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 30 30 40 40 39 39 5 5 -1 -2 184.8259 estimate D2E/DX2|estimate D2E/DX2 186.0824 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29 29 -1.0971 -179.5583 173.4197 -5.0415 4.4797 179.0498 -170.3459 4.2242 -122.3891 -15.3148 124.2948 51.9585 159.0328 -61.3576 -1.9997 179.9369 176.456 -1.6074 2.0679 -177.1201 -179.8592 0.9528 0.9619 -177.4025 -179.8593 1.7763 -4.426 -178.8947 174.0917 -0.3769 17.3057 -103.4416 139.3636 -161.0457 78.2069 -38.9879 -130.5815 44.4124 -179.6267 -61.6245 59.2398 -58.7925 59.2097 -179.926 61.6259 179.6281 -59.5076 62.7014 -177.7012 -57.2722 -59.8243 59.7731 -179.7979 178.0548 -62.3478 58.0812 38.5604 -139.3929 160.7561 -17.1971 -78.7831 103.2636 -45.1422 130.3975 1.2133 -174.0025 179.3681 4.1523 177.3139 -1.8651 -0.6243 -179.8033 179.7955 -4.1896 -4.8547 171.1602 -2.0482 179.596 177.1398 -1.216 1.9622 -179.6789 -173.6913 4.6676 76.6416 -153.8872 -39.0602 -107.6477 21.8235 136.6505 1.3516 -177.023 179.7122 1.3376 -84.1522 156.1403 39.8704 67.6637 -172.09 -53.8821 -63.4288 56.8174 175.0254 -175.2694 -55.0231 63.1848 168.4849 -71.8578 50.0461 -61.1373 58.52 -179.5761 51.5488 171.2061 -66.89 86.0657 -36.4599 -153.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00231 0.00387 0.00617 0.00753 0.00784 0.01072 0.01330 0.01434 0.01540 0.01742 0.01768 0.01875 0.01951 0.02162 0.02185 0.02185 0.02197 0.02200 0.02204 0.02215 0.02219 0.02330 0.02781 0.03457 0.03826 0.04266 0.04506 0.04935 0.04976 0.05437 0.05444 0.05605 0.05661 0.05671 0.05869 0.05944 0.06172 0.06233 0.06491 0.08471 0.08728 0.10788 0.12273 0.14823 0.15280 0.15926 0.15993 0.15995 0.15995 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16010 0.16019 0.16036 0.16079 0.16170 0.16172 0.16493 0.17601 0.18703 0.20236 0.20837 0.21616 0.22118 0.22219 0.23109 0.23621 0.23691 0.24160 0.24941 0.25313 0.28064 0.28188 0.28378 0.29627 0.34244 0.34284 0.34401 0.34446 0.34472 0.34528 0.34573 0.34636 0.34685 0.34763 0.34804 0.35121 0.35265 0.35478 0.35513 0.35563 0.35576 0.35637 0.35670 0.36656 0.37584 0.38405 0.39159 0.42232 0.42720 0.44406 0.45202 0.46490 0.46788 0.46892 0.47055 0.47138 0.47308 0.47444 0.48383 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.34579867e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.64182 2.62515 3.00307 2.62660 2.04914 2.63217 2.04869 2.62901 2.04753 2.62770 2.89799 2.60884 2.88884 2.92152 2.89419 2.57191 2.06442 2.06352 2.06538 2.06573 2.06654 2.06288 2.62359 2.63034 2.62659 2.63040 2.04667 2.62524 2.72972 2.62926 2.04750 2.04635 2.83197 3.46331 3.47176 2.79185 2.77342 2.73911 2.06881 2.06050 2.05554 2.06129 2.06774 2.05940 1.72153 2.02012 2.17242 2.08892 2.11095 2.08352 2.08841 2.10813 2.08971 2.08487 2.09996 2.08218 2.10100 2.03479 2.19887 2.04938 2.18906 2.03119 2.06004 1.95403 1.90366 1.85321 1.90273 1.94943 1.89937 1.97568 1.92978 1.92775 1.94983 1.86352 1.89618 1.89425 1.91657 1.92172 1.94629 1.89648 1.88854 1.89321 2.02826 2.21200 2.04268 2.09198 2.03364 2.15531 2.10414 2.09917 2.07981 2.06649 2.03369 2.18167 2.11383 2.08695 2.08214 2.08174 2.10825 2.09289 1.83090 2.02402 2.04066 1.72403 1.82445 1.96912 1.96847 2.00117 1.87189 1.94748 1.83920 1.81976 1.92404 1.89569 1.90721 1.91633 1.92409 1.89600 1.88683 1.95066 1.91032 1.89768 1.90260 1.91498 2.31331 3.27533 3.26677 -0.02495 -3.13989 3.05321 -0.06173 0.08446 -3.14080 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0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00038 -0.00004 -0.00008 0.00011 0.00016 0.00022 0.00004 -0.00003 -0.00022 -0.00001 0.00026 -0.00002 -0.00001 -0.00000 0.00005 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00048 -0.00052 -0.00011 0.00009 0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00006 -0.00002 -0.00014 0.00009 -0.00011 -0.00022 -0.00000 -0.00009 -0.00008 -0.00007 -0.00006 0.00000 0.00009 -0.00001 0.00008 0.00008 0.00011 -0.00002 0.00002 -0.00008 -0.00007 -0.00011 -0.00010 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00019 0.00018 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 0.00005 0.00008 0.00003 0.00007 0.00002 0.00005 -0.00014 -0.00007 0.00004 -0.00004 0.00001 -0.00007 -0.00004 0.00002 -0.00000 0.00005 0.00003 0.00002 0.00011 0.00010 0.00005 0.00005 -0.00001 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 -0.00021 -0.00002 -0.00003 -0.00022 -0.00001 -0.00004 -0.00002 -0.00005 -0.00088 -0.00076 -0.00108 0.00024 0.00021 0.00027 0.00026 0.00023 0.00029 0.00015 0.00012 0.00018 0.00019 0.00020 0.00020 0.00021 0.00022 0.00022 0.00049 0.00051 0.00050 0.00089 0.00092 0.00076 2.64185 2.62512 3.00316 2.62658 2.04915 2.63219 2.04869 2.62899 2.04753 2.62772 2.89799 2.60889 2.88884 2.92154 2.89419 2.57199 2.06442 2.06352 2.06538 2.06573 2.06654 2.06287 2.62360 2.63033 2.62659 2.63040 2.04667 2.62526 2.72972 2.62924 2.04750 2.04635 2.83197 3.46328 3.47159 2.79183 2.77340 2.73911 2.06881 2.06050 2.05553 2.06129 2.06774 2.05941 1.72153 2.02011 2.17238 2.08897 2.11097 2.08350 2.08840 2.10812 2.08971 2.08488 2.09994 2.08219 2.10100 2.03482 2.19886 2.04937 2.18905 2.03124 2.06000 1.95402 1.90368 1.85322 1.90272 1.94943 1.89938 1.97564 1.92977 1.92775 1.94983 1.86352 1.89618 1.89425 1.91656 1.92172 1.94630 1.89647 1.88854 1.89321 2.02828 2.21197 2.04269 2.09191 2.03370 2.15532 2.10413 2.09917 2.07983 2.06647 2.03377 2.18161 2.11383 2.08696 2.08213 2.08176 2.10823 2.09289 1.83051 2.02398 2.04059 1.72414 1.82461 1.96934 1.96851 2.00114 1.87166 1.94747 1.83946 1.81973 1.92403 1.89569 1.90726 1.91632 1.92404 1.89603 1.88682 1.95067 1.91031 1.89769 1.90259 1.91498 2.31379 3.27481 3.26666 -0.02486 -3.13981 3.05321 -0.06174 0.08446 -3.14082 -2.99686 0.06104 -2.26128 -0.38034 2.01074 0.81445 2.69539 -1.19672 -0.03381 3.14115 3.08107 -0.02716 0.03950 -3.09106 -3.13537 0.01725 0.01404 -3.10903 -3.13871 0.02141 -0.07951 -3.13617 3.04519 -0.01146 0.31837 -1.78894 2.45011 -2.80456 1.37132 -0.67282 -2.29599 0.76836 -3.13607 -1.07725 1.03301 -1.02820 1.03062 3.14088 1.07137 3.13018 -1.04274 1.09441 -3.10128 -0.99878 -1.04402 1.04347 -3.13721 3.10905 -1.08664 1.01586 0.67354 -2.44306 2.80820 -0.30841 -1.37346 1.79312 -0.77262 2.29941 0.00802 -3.05893 3.12714 0.06019 3.10854 -0.02066 -0.00788 -3.13709 -3.14124 -0.05232 -0.07200 3.01692 -0.03062 3.13558 3.09871 -0.01826 0.03027 -3.13770 -3.05379 0.06142 1.38270 -2.64577 -0.63460 -1.81546 0.43926 2.45043 0.01900 -3.09645 3.13605 0.02060 -1.31202 2.87738 0.84454 1.16804 -3.01487 -0.94910 -1.11403 0.98625 3.05202 -3.07864 -0.97836 1.08741 2.94104 -1.25430 0.87079 -1.07701 1.01084 3.13592 0.89996 2.98780 -1.17030 1.38695 -0.75241 -2.78871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000980 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.041589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.398 1.3892 1.5892 1.3899 1.0844 1.3929 1.0841 1.3912 1.0835 1.3905 1.5336 1.3805 1.5287 1.546 1.5315 1.361 1.0924 1.092 1.093 1.0931 1.0936 1.0916 1.3883 1.3919 1.3899 1.3919 1.0831 1.3892 1.4445 1.3913 1.0835 1.0829 1.4986 1.8327 1.8372 1.4774 1.4676 1.4495 1.0948 1.0904 1.0877 1.0908 1.0942 1.0898 0.911 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0123|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0076|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0061 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40 115.7443 124.4707 119.6865 120.9488 119.3767 119.6571 120.787 119.7316 119.4541 120.3187 119.3001 120.3782 116.5849 125.9861 117.421 125.4241 116.3786 118.0313 111.9575 109.0717 106.1813 109.0187 111.6943 108.8259 113.198 110.568 110.4521 111.7169 106.7717 108.643 108.5325 109.8114 110.1062 111.514 108.66 108.2055 108.4728 116.2108 126.7381 117.0368 119.8617 116.5187 123.4903 120.5581 120.2738 119.1644 118.4013 116.5219 125.0004 121.1136 119.5737 119.2978 119.2751 120.7937 119.9139 104.9026 115.9676 116.9213 98.7799 104.5333 112.8225 112.7852 114.6587 107.2512 111.5826 105.3785 104.2643 110.2393 108.6152 109.2751 109.7975 110.2422 108.633 108.1073 111.7646 109.4532 108.7289 109.0108 109.7202 132.5428 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011 A81 30 40 39 5 -1 187.6624 -DE/DX|=|0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29 -1.4296 -179.9022 174.9358 -3.5368 4.8394 -179.9546 -171.7117 3.4943 -129.5604 -21.7841 115.2018 46.671 154.4473 -68.5669 -1.9321 179.9793 176.5363 -1.5523 2.263 -177.1102 -179.6431 0.9837 0.7997 -178.1408 -179.8339 1.2257 -4.5513 -179.6854 174.4829 -0.6513 18.2433 -102.4975 140.3835 -160.6893 78.5699 -38.549 -131.5616 44.0134 -179.6823 -61.7209 59.1882 -58.9108 59.0507 179.9598 61.3857 179.3471 -59.7437 62.7034 -177.691 -57.2275 -59.8203 59.7853 -179.7512 178.1328 -62.2616 58.2018 38.5885 -139.9819 160.896 -17.6744 -78.6947 102.7349 -44.2597 131.7505 0.4575 -175.2613 179.1713 3.4526 178.1085 -1.185 -0.4516 -179.745 -179.982 -2.9993 -4.1312 172.8515 -1.7572 179.6529 177.544 -1.0459 1.7378 -179.7755 -174.9661 3.5206 79.2234 -151.5901 -36.3478 -104.0169 25.1696 140.4119 1.0895 -177.4108 179.6832 1.1829 -75.1229 164.9051 48.4504 66.91 -172.7515 -54.3951 -63.8437 56.4947 174.8512 -176.4014 -56.0629 62.2936 168.4984 -71.8777 49.8809 -61.7198 57.9041 179.6626 51.5356 171.1595 -67.0819 79.4156 -43.1623 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0003 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 17 No pseudopotential on this center. 42 17 No pseudopotential on this center. 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.90499999999986 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|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 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|24 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|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 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|30 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|31 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 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 1.10439 0.88473 0.23645 0.22338 0.17814 0.75330 0.54824 0.51275 0.44767 0.43204 0.20333 0.17453 0.35497 -0.07185 -0.44757 -0.16337 -0.17615 0.00640 0.00784 0.00936 0.01697 0.01446 1.10444 0.88466 0.23517 0.22432 0.17574 0.75671 0.52821 0.51380 0.44020 0.46891 0.16640 0.26680 0.34010 -0.13084 -0.08059 0.02853 -0.01669 0.00563 0.01187 0.00601 0.01885 0.01780 1.10439 0.88472 0.23360 0.22595 0.17994 0.75300 0.52487 0.51450 0.45038 0.44368 0.20191 0.22016 0.35263 0.36952 0.07906 0.09384 0.04589 0.00410 0.00972 0.00804 0.01595 0.02036 1.10441 0.88468 0.22881 0.23034 0.17923 0.75492 0.51764 0.52103 0.44714 0.46872 0.25594 0.18223 0.34169 -0.34673 0.05846 0.06864 0.08481 0.00694 0.00573 0.01086 0.01898 0.01618 1.10439 0.88473 0.23160 0.21944 0.18691 0.75296 0.52172 0.51071 0.46335 0.38195 0.18963 0.20371 0.32734 -0.20856 -0.13507 0.06457 0.10429 0.00768 0.01072 0.00999 0.02219 0.01711 1.10456 0.88453 0.22312 0.21553 0.18384 0.76173 0.50797 0.50218 0.46111 0.43474 0.13112 0.10365 0.29866 0.09864 0.32541 0.01836 0.08323 0.01200 0.01815 0.01916 0.03149 0.03744 0.27233 0.48360 0.04487 -0.01775 0.00580 0.01275 0.00628 0.27239 0.49487 0.02557 -0.06080 0.00810 0.00919 0.00733 0.27284 0.49163 0.05080 -0.02401 0.01427 0.00510 0.00600 1.10447 0.88496 0.20733 0.20135 0.20909 0.72667 0.50586 0.50118 0.51702 0.53500 0.27156 0.24579 0.29736 -0.32418 0.07063 0.32116 -0.26396 0.01981 0.01588 0.01337 0.01593 0.01817 1.08448 0.90862 0.35763 0.27278 0.34544 0.98696 0.74686 0.61129 0.72448 0.86795 0.55245 0.35498 0.56827 -0.09630 -0.08247 -0.06154 -0.04874 0.00233 0.00257 0.00470 0.00307 0.00357 1.10426 0.88495 0.21041 0.21850 0.21770 0.73257 0.50283 0.51372 0.51364 0.49492 0.26651 0.35450 0.32055 0.15115 -0.00848 -0.04213 -0.00952 0.01484 0.00654 0.00355 0.00905 0.01059 0.27203 0.47914 0.05839 0.00156 0.00529 0.01192 0.00535 0.27195 0.47734 0.05510 -0.00160 0.00941 0.00779 0.00540 0.27135 0.47330 0.03436 0.00517 0.00443 0.00464 0.01270 1.10431 0.88486 0.22055 0.21966 0.20261 0.73624 0.51777 0.51626 0.48724 0.47873 0.35066 0.34512 0.22134 0.35095 0.03935 0.06012 0.02904 0.01101 0.01007 0.00715 0.00768 0.00846 0.27135 0.47982 0.04012 -0.00454 0.00929 0.00779 0.00494 0.27156 0.48144 0.04329 -0.00641 0.00528 0.01178 0.00492 0.27172 0.47328 0.03398 -0.00978 0.01074 0.00566 0.00617 1.10441 0.88469 0.22690 0.22498 0.18474 0.75585 0.52077 0.51490 0.45795 0.38207 0.17464 0.21630 0.32441 0.13562 -0.28645 -0.23112 0.13310 0.00799 0.01211 0.00909 0.01862 0.02084 1.10449 0.88457 0.25324 0.19015 0.18628 0.76024 0.55070 0.46567 0.46674 0.40653 0.16801 0.06528 0.27368 -0.01513 -0.00701 0.03539 0.12848 0.01356 0.01656 0.02183 0.03335 0.03421 1.10440 0.88468 0.23499 0.22358 0.18027 0.75408 0.52768 0.51109 0.44923 0.47531 0.22646 0.20600 0.33899 -0.49339 0.12241 -0.10648 0.09630 0.00699 0.00773 0.00891 0.01734 0.01744 1.10440 0.88468 0.20828 0.22818 0.19921 0.75081 0.49184 0.52132 0.48737 0.39182 0.06783 0.11699 0.38544 -0.30213 0.02393 0.21738 -0.11201 0.00965 0.01400 0.00976 0.02479 0.03012 1.10439 0.88473 0.23581 0.22217 0.18095 0.75326 0.52875 0.51013 0.45212 0.43749 0.15024 0.27808 0.34785 0.36524 -0.01889 0.09307 0.04213 0.00425 0.01237 0.00609 0.01977 0.01598 0.27239 0.49017 0.04530 -0.02688 0.01310 0.00636 0.00595 1.10437 0.88467 0.23603 0.22149 0.18410 0.75158 0.52972 0.50639 0.45699 0.47338 0.22971 0.19566 0.34830 0.29089 0.00026 0.04998 0.05195 0.00628 0.00889 0.00882 0.01723 0.01609 0.27204 0.49293 0.01720 -0.06018 0.00418 0.01310 0.00746 0.27163 0.49034 0.04023 -0.01621 0.01165 0.00714 0.00671 1.13304 0.85495 0.17668 0.09897 0.12458 0.64710 0.42872 0.29818 0.36988 0.29061 0.17647 0.21396 0.06181 0.17738 0.18598 0.13707 0.08899 0.04293 0.04182 0.03612 0.03321 0.02826 1.09546 0.89592 0.24173 0.29496 0.24205 0.84879 0.57021 0.65760 0.57307 0.75353 0.35781 0.54877 0.37006 -0.39736 -0.09080 -0.02407 -0.06419 0.00870 0.00941 0.00501 0.00512 0.00754 1.10438 0.88479 0.22565 0.22837 0.18219 0.74189 0.53199 0.53725 0.45301 0.49156 0.35269 0.33470 0.15882 0.10731 0.00035 0.04724 -0.04453 0.01746 0.01399 0.01033 0.00652 0.01163 0.27163 0.47817 0.02952 0.00024 0.00533 0.01183 0.00385 0.27198 0.47350 0.01559 0.00300 0.00985 0.00850 0.00315 0.27182 0.45879 0.00058 0.03287 0.00950 0.00620 0.00660 1.10435 0.88488 0.20330 0.22580 0.20940 0.73726 0.49183 0.53212 0.50158 0.50583 0.25164 0.33933 0.25881 0.13450 -0.00169 0.00335 -0.04044 0.01516 0.01558 0.00452 0.00823 0.01701 0.27158 0.47283 0.01776 0.00601 0.00858 0.00879 0.00404 0.27204 0.47497 0.04067 0.00579 0.00553 0.01175 0.00418 0.27170 0.47119 0.01268 -0.00061 0.00476 0.00471 0.01193 0.26471 0.57415 0.20099 0.00697 0.00169 0.01045 0.00340 0.19846 0.38753 0.15104 -0.08085 0.00259 0.03853 0.00404 0.77751 1.18744 0.89440 1.08852 0.98522 1.07268 -0.07182 -0.07244 -0.08472 -0.06514 1.54236 1.54462 1.54382 0.42809 0.42392 0.42541 0.37958 0.35635 0.36455 1.01865 0.94799 0.97428 0.53267 0.41787 0.43348 0.00203 0.00259 0.00549 0.00242 0.00303 0.77751 1.18744 0.89443 1.08839 0.98550 1.06451 -0.07977 -0.06983 -0.09674 -0.04743 1.54223 1.54170 1.54680 0.42831 0.42929 0.41977 0.38112 0.38652 0.33499 1.02101 1.03898 0.87316 0.53859 0.56274 0.29827 0.00703 0.00483 0.00233 0.00069 0.00031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H Cl Cl 0.749990 0.033967 -0.736238 -0.040644 0.128642 -0.456636 0.192110 0.243346 0.183372 -0.094428 -0.109383 -0.470625 0.166322 0.174603 0.194053 -0.809156 0.191225 0.188145 0.208235 0.207584 -0.036835 0.205984 0.246333 -0.625983 0.193604 -0.572790 0.253272 0.188501 -0.646726 0.090690 -0.397600 0.199431 0.214434 0.213646 -0.402349 0.210429 0.185063 0.223640 -0.062361 0.298659 -0.060839 -0.062690 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 84 85 86 87 88 89 90 91 92 93 O O O O O V V V V V -0.357437 -0.338777 -0.328381 -0.321296 -0.312127 0.023834 0.034099 0.042243 0.043668 0.044472 1.561720 1.354174 1.326597 1.495863 1.564697 1.243208 0.204968 0.472639 1.067957 1.009601 1.729542928309D+03 -1.0905 -9.2132 -1.1541 9.3490 -126.9357 -155.0199 -150.2966 -20.4626 -1.0253 0.6005 17.1484 -10.9359 -6.2125 -20.4626 -1.0253 0.6005 -67.2301 -222.9613 3.9462 -74.2559 -108.1895 -10.3471 -24.4250 -63.4352 -25.5548 7.7589 -3906.1166 -4673.9395 -1011.9193 -468.1064 -21.5378 -496.0292 62.3829 -27.4480 12.0005 -1506.1685 -857.7542 -975.8219 -2.1473 15.3932 -134.1948 0 -1735.0920962 9.213E-9 0.002414 12.7494112,-8.1305601,-4.6188512,-15.2134786,-0.7622495,0.4464816 C01 [X(C17H20B1Cl2N1O1)] -0.4290403 -3.6247554 -0.4540654 -0.000021963 -0.000020755 0.000008157 -0.000003302 -0.000004314 -0.000005712 0.000004378 0.000006615 -0.000002595 -0.000004329 -0.000009614 0.000007695 -0.000004564 0.000001153 -0.000004815 0.000000623 0.000022927 -0.000007657 -0.000000173 0.000001698 -0.000003721 -0.000001364 0.000000261 0.000000669 0.000000287 -0.000001580 -0.000002824 0.000004628 -0.000001406 -0.000004713 -0.000001604 0.000002201 0.000009895 0.000002145 0.000000202 -0.000000786 0.000000298 -0.000000988 -0.000000208 -0.000000379 -0.000001783 -0.000000710 0.000000565 -0.000000826 -0.000000818 0.000000872 -0.000001918 0.000003731 -0.000000777 -0.000000527 -0.000000696 -0.000000170 -0.000000283 -0.000000039 -0.000000550 0.000000191 -0.000000561 -0.000009227 0.000000722 0.000001504 0.000011679 -0.000014641 -0.000012697 -0.000002347 0.000001711 0.000006771 -0.000002710 0.000011066 0.000002523 0.000007385 0.000000423 0.000001283 0.000000311 -0.000000062 -0.000001641 -0.000002708 -0.000003568 -0.000004452 0.000001264 -0.000000020 0.000000015 0.000002357 0.000000418 0.000000488 0.005378935 -0.010870017 -0.005157468 -0.001719228 0.007921639 -0.001685440 -0.000006878 0.000000513 -0.000012771 0.000000527 0.000000830 0.000003258 0.000000491 0.000001334 0.000000640 0.000003629 -0.000003214 0.000001967 -0.000005035 -0.000000079 0.000003005 0.000000764 -0.000000098 0.000003231 -0.000000933 -0.000001423 -0.000001429 -0.000000723 0.000003718 -0.000000017 -0.005845717 0.016060601 0.003294852 0.002244686 -0.013094652 0.003574146 -0.000012869 0.000001212 -0.000010664 -0.000018274 -0.000007669 -0.000001399 315.90499999999986 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,41,42,30,11;40/E:(1,2)(3,4)(19,20);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0ClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;;s29;s29;/rC:-.0556,2.2681,-.1602;-.9397,3.2015,-.7095;-2.2857,2.8983,-.8776;-2.7809,1.6411,-.5395;-1.941,.6819,.0173;-.6182,1.0574,.2238;-.5627,4.1661,-1.031;-2.9539,3.6371,-1.3053;-3.8243,1.4149,-.7243;-2.3367,-.7496,.3996;.2431,.1263,.7688;-3.6304,-1.1878,-.287;-3.8937,-2.207,.0051;-4.4605,-.5478,.0192;-3.544,-1.1476,-1.3758;-2.5276,-.8289,1.9317;-3.3469,-.173,2.2374;-2.7704,-1.8532,2.2278;-1.6262,-.5194,2.464;-1.1553,-1.6395,.0021;.1103,-1.1123,.2206;-1.2229,-2.9031,-.5777;1.2835,-1.747,-.1702;-.0604,-3.5859,-.924;-2.1836,-3.3625,-.7754;1.1933,-3.013,-.735;-.1314,-4.5712,-1.3692;2.0829,-3.5442,-1.0499;1.5143,2.481,-.0361;2.5068,-.9951,-.013;3.0033,-.9946,1.3784;3.3199,-2.0018,1.668;3.8479,-.3082,1.4464;2.2154,-.6427,2.0407;3.5677,-1.3458,-.9646;4.3515,-.5906,-.892;4.0023,-2.3256,-.7447;3.1634,-1.3416,-1.9766;2.1189,1.2421,-.6238;2.2017,.3899,-.3128;2.2489,3.717,-1.1726;2.2097,2.5725,1.6619; Gaussian 16 GINC-IRENE4208 PENASFRA cl_xanthene 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 0 0 0 0 0 0 0 0 0 315.90499999999986 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,41,42,30,11;40/E:(1,2)(3,4)(19,20);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0ClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;;s29;s29;/rC:-.0556,2.2681,-.1602;-.9397,3.2015,-.7095;-2.2857,2.8983,-.8776;-2.7809,1.641,-.5395;-1.941,.6819,.0173;-.6182,1.0574,.2238;-.5627,4.1661,-1.031;-2.9539,3.6371,-1.3053;-3.8243,1.4149,-.7243;-2.3367,-.7496,.3996;.2431,.1263,.7688;-3.6304,-1.1878,-.287;-3.8937,-2.207,.0051;-4.4605,-.5478,.0192;-3.544,-1.1476,-1.3758;-2.5276,-.8289,1.9317;-3.3469,-.173,2.2374;-2.7704,-1.8532,2.2278;-1.6262,-.5194,2.464;-1.1553,-1.6395,.0021;.1103,-1.1123,.2206;-1.2229,-2.9031,-.5777;1.2835,-1.747,-.1702;-.0604,-3.5859,-.924;-2.1836,-3.3625,-.7754;1.1933,-3.013,-.735;-.1314,-4.5712,-1.3692;2.0829,-3.5442,-1.0499;1.5143,2.481,-.0361;2.5068,-.9951,-.013;3.0033,-.9946,1.3784;3.3199,-2.0018,1.668;3.8479,-.3082,1.4464;2.2154,-.6427,2.0407;3.5677,-1.3458,-.9646;4.3515,-.5906,-.892;4.0023,-2.3256,-.7447;3.1634,-1.3416,-1.9766;2.1189,1.2421,-.6238;2.2017,.3899,-.3128;2.2489,3.717,-1.1726;2.2097,2.5725,1.6619; cl_xanthene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.398 1.3892 1.5892 1.3899 1.0844 1.3929 1.0841 1.3912 1.0835 1.3905 1.5336 1.3805 1.5287 1.546 1.5315 1.361 1.0924 1.092 1.093 1.0931 1.0936 1.0916 1.3883 1.3919 1.3899 1.3919 1.0831 1.3892 1.4445 1.3913 1.0835 1.0829 1.4986 1.8327 1.8372 1.4774 1.4676 1.4495 1.0948 1.0904 1.0877 1.0908 1.0942 1.0898 0.911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40 115.7443 124.4707 119.6865 120.9488 119.3767 119.6571 120.787 119.7316 119.4541 120.3187 119.3001 120.3782 116.5849 125.9861 117.421 125.4241 116.3786 118.0313 111.9575 109.0717 106.1813 109.0187 111.6943 108.8259 113.198 110.568 110.4521 111.7169 106.7717 108.643 108.5325 109.8114 110.1062 111.514 108.66 108.2055 108.4728 116.2108 126.7381 117.0368 119.8617 116.5187 123.4903 120.5581 120.2738 119.1644 118.4013 116.5219 125.0004 121.1136 119.5737 119.2978 119.2751 120.7937 119.9139 104.9026 115.9676 116.9213 98.7799 104.5333 112.8225 112.7852 114.6587 107.2512 111.5826 105.3785 104.2643 110.2393 108.6152 109.2751 109.7975 110.2422 108.633 108.1073 111.7646 109.4532 108.7289 109.0108 109.7202 132.5428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 30 30 40 40 39 39 5 5 -1 -2 187.6624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.1722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29 29 -1.4296 -179.9022 174.9358 -3.5368 4.8394 -179.9546 -171.7117 3.4943 -129.5604 -21.7841 115.2018 46.671 154.4473 -68.5669 -1.9321 179.9793 176.5363 -1.5523 2.263 -177.1102 -179.6431 0.9837 0.7997 -178.1408 -179.8339 1.2257 -4.5513 -179.6854 174.4829 -0.6513 18.2433 -102.4975 140.3835 -160.6893 78.5699 -38.549 -131.5616 44.0134 -179.6823 -61.7209 59.1882 -58.9108 59.0507 179.9598 61.3857 179.3471 -59.7437 62.7034 -177.691 -57.2275 -59.8203 59.7853 -179.7512 178.1328 -62.2616 58.2018 38.5885 -139.9819 160.896 -17.6744 -78.6947 102.7349 -44.2597 131.7505 0.4575 -175.2613 179.1713 3.4526 178.1085 -1.185 -0.4516 -179.745 -179.982 -2.9993 -4.1312 172.8515 -1.7572 179.6529 177.544 -1.0459 1.7378 -179.7755 -174.9661 3.5206 79.2234 -151.5901 -36.3478 -104.0169 25.1696 140.4119 1.0895 -177.4108 179.6832 1.1829 -75.1229 164.9051 48.4504 66.91 -172.7515 -54.3951 -63.8437 56.4947 174.8512 -176.4014 -56.0629 62.2936 168.4984 -71.8777 49.8809 -61.7198 57.9041 179.6626 51.5356 171.1595 -67.0819 79.4156 -43.1623 -159.8253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00290 0.00312 0.00409 0.00438 0.00669 0.00862 0.01319 0.01392 0.01520 0.01606 0.01752 0.01841 0.01858 0.01950 0.02037 0.02073 0.02315 0.02373 0.02465 0.02511 0.02708 0.02885 0.02923 0.02970 0.03177 0.03462 0.03788 0.04477 0.04547 0.04573 0.04619 0.04724 0.04760 0.04818 0.04842 0.04859 0.04933 0.05006 0.05799 0.07538 0.07780 0.10101 0.10728 0.10835 0.11316 0.11532 0.11962 0.12127 0.12287 0.12354 0.12396 0.12478 0.12919 0.13001 0.13617 0.13947 0.14235 0.15027 0.15184 0.15681 0.15887 0.17356 0.17402 0.17599 0.17783 0.18167 0.18411 0.18517 0.19149 0.19234 0.19241 0.19417 0.20032 0.20175 0.20641 0.22126 0.24976 0.25360 0.25811 0.27571 0.27861 0.28593 0.30947 0.32822 0.33038 0.33329 0.33729 0.33838 0.34011 0.34088 0.34171 0.34218 0.34582 0.34670 0.34730 0.34749 0.35109 0.35563 0.35679 0.36081 0.36251 0.36277 0.36542 0.36682 0.36722 0.37112 0.38053 0.40106 0.42272 0.44116 0.46286 0.47231 0.47630 0.48040 0.51033 0.51645 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 71.07 degrees. 1 2 1 0.00025049 0.00000015 0.00000001 0.00000012 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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2.63041 2.04667 2.62526 2.72975 2.62924 2.04750 2.04635 2.83197 3.46324 3.47162 2.79179 2.77340 2.73911 2.06882 2.06050 2.05553 2.06129 2.06774 2.05941 1.72153 2.02012 2.17240 2.08894 2.11097 2.08351 2.08840 2.10812 2.08972 2.08487 2.09994 2.08218 2.10101 2.03481 2.19886 2.04937 2.18906 2.03123 2.06000 1.95401 1.90368 1.85323 1.90273 1.94942 1.89936 1.97568 1.92978 1.92776 1.94982 1.86351 1.89618 1.89425 1.91656 1.92172 1.94628 1.89647 1.88854 1.89322 2.02827 2.21198 2.04268 2.09192 2.03369 2.15532 2.10413 2.09918 2.07981 2.06647 2.03375 2.18164 2.11383 2.08695 2.08214 2.08176 2.10825 2.09288 1.83041 2.02396 2.04058 1.72425 1.82460 1.96937 1.96849 2.00114 1.87158 1.94751 1.83958 1.81968 1.92404 1.89571 1.90725 1.91631 1.92404 1.89601 1.88682 1.95069 1.91030 1.89767 1.90260 1.91499 2.31380 3.27463 3.26659 -0.02486 -3.13981 3.05314 -0.06180 0.08447 -3.14083 -2.99678 0.06110 -2.26122 -0.38023 2.01087 0.81444 2.69543 -1.19665 -0.03382 3.14114 3.08105 -0.02717 0.03950 -3.09107 -3.13537 0.01725 0.01405 -3.10902 -3.13869 0.02142 -0.07953 -3.13616 3.04517 -0.01145 0.31840 -1.78892 2.45014 -2.80453 1.37133 -0.67279 -2.29602 0.76830 -3.13607 -1.07726 1.03300 -1.02820 1.03061 3.14087 1.07135 3.13017 -1.04276 1.09439 -3.10129 -0.99880 -1.04404 1.04346 -3.13723 3.10904 -1.08664 1.01585 0.67353 -2.44315 2.80819 -0.30849 -1.37347 1.79303 -0.77254 2.29952 0.00798 -3.05901 3.12716 0.06017 3.10861 -0.02059 -0.00788 -3.13709 -3.14126 -0.05231 -0.07198 3.01697 -0.03062 3.13558 3.09872 -0.01826 0.03026 -3.13772 -3.05383 0.06138 1.38264 -2.64578 -0.63474 -1.81549 0.43927 2.45032 0.01900 -3.09644 3.13605 0.02061 -1.31250 2.87692 0.84401 1.16797 -3.01492 -0.94917 -1.11411 0.98619 3.05194 -3.07874 -0.97845 1.08730 2.94135 -1.25401 0.87109 -1.07669 1.01113 3.13624 0.90040 2.98823 -1.16985 1.38751 -0.75181 -2.78821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001435 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.689792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.398 1.3892 1.5892 1.3899 1.0844 1.3929 1.0841 1.3912 1.0835 1.3905 1.5336 1.3805 1.5287 1.546 1.5315 1.361 1.0924 1.092 1.093 1.0931 1.0936 1.0916 1.3883 1.3919 1.3899 1.3919 1.0831 1.3892 1.4445 1.3913 1.0835 1.0829 1.4986 1.8327 1.8372 1.4774 1.4676 1.4495 1.0948 1.0904 1.0877 1.0908 1.0942 1.0898 0.911 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0123|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0076|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0061 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40 115.7443 124.4707 119.6865 120.9488 119.3767 119.6571 120.787 119.7316 119.4541 120.3187 119.3001 120.3782 116.5849 125.9861 117.421 125.4241 116.3786 118.0313 111.9575 109.0717 106.1813 109.0187 111.6943 108.8259 113.198 110.568 110.4521 111.7169 106.7717 108.643 108.5325 109.8114 110.1062 111.514 108.66 108.2055 108.4728 116.2108 126.7381 117.0368 119.8617 116.5187 123.4903 120.5581 120.2738 119.1644 118.4013 116.5219 125.0004 121.1136 119.5737 119.2978 119.2751 120.7937 119.9139 104.9026 115.9676 116.9213 98.7799 104.5333 112.8225 112.7852 114.6587 107.2512 111.5826 105.3785 104.2643 110.2393 108.6152 109.2751 109.7975 110.2422 108.633 108.1073 111.7646 109.4532 108.7289 109.0108 109.7202 132.5428 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011 A81 30 40 39 5 -1 187.6624 -DE/DX|=|0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29 -1.4296 -179.9022 174.9358 -3.5368 4.8394 -179.9546 -171.7117 3.4943 -129.5604 -21.7841 115.2018 46.671 154.4473 -68.5669 -1.9321 179.9793 176.5363 -1.5523 2.263 -177.1102 -179.6431 0.9837 0.7997 -178.1408 -179.8339 1.2257 -4.5513 -179.6854 174.4829 -0.6513 18.2433 -102.4975 140.3835 -160.6893 78.5699 -38.549 -131.5616 44.0134 -179.6823 -61.7209 59.1882 -58.9108 59.0507 179.9598 61.3857 179.3471 -59.7437 62.7034 -177.691 -57.2275 -59.8203 59.7853 -179.7512 178.1328 -62.2616 58.2018 38.5885 -139.9819 160.896 -17.6744 -78.6947 102.7349 -44.2597 131.7505 0.4575 -175.2613 179.1713 3.4526 178.1085 -1.185 -0.4516 -179.745 -179.982 -2.9993 -4.1312 172.8515 -1.7572 179.6529 177.544 -1.0459 1.7378 -179.7755 -174.9661 3.5206 79.2234 -151.5901 -36.3478 -104.0169 25.1696 140.4119 1.0895 -177.4108 179.6832 1.1829 -75.1229 164.9051 48.4504 66.91 -172.7515 -54.3951 -63.8437 56.4947 174.8512 -176.4014 -56.0629 62.2936 168.4984 -71.8777 49.8809 -61.7198 57.9041 179.6626 51.5356 171.1595 -67.0819 79.4156 -43.1623 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0003 1 0.000000 1.397994 0.000000 2.425880 1.389936 0.000000 2.822121 2.419494 1.392885 0.000000 2.470350 2.807025 2.414960 1.391210 0.000000 1.389170 2.360351 2.717008 2.366536 1.390521 0.000000 2.148835 1.084359 2.144596 3.396673 3.890776 3.352764 0.000000 3.403722 2.145192 1.084119 2.144879 3.392418 3.801073 2.464273 0.000000 3.905044 3.393115 2.142727 1.083508 2.152683 3.362401 4.277934 2.456280 0.000000 3.824060 4.335052 3.865321 2.606621 1.533551 2.499881 5.418212 4.746644 2.856788 0.000000 2.353686 3.611237 4.097443 3.626383 2.375656 1.380537 4.495364 5.181529 4.520342 2.749292 0.000000 4.973741 5.165618 4.341953 2.964372 2.538095 3.791403 6.215069 4.977316 2.646263 1.528710 4.224316 0.000000 5.897861 6.203873 5.424777 4.042539 3.486891 4.629563 7.265263 6.062447 3.695232 2.168829 4.810420 1.092446 0.000000 5.231115 5.194619 4.172444 2.814988 2.803505 4.169128 6.206085 4.640829 2.193088 2.167013 4.810369 1.091970 1.753365 0.000000 5.031275 5.112809 4.266215 3.009688 2.803081 3.997617 6.102608 4.821445 2.658843 2.183567 4.534763 1.092951 1.775203 1.773588 0.000000 4.480913 5.073599 4.673583 3.503104 2.508242 3.181366 6.130867 5.532178 3.710845 1.546003 3.152972 2.503483 2.734430 2.733631 3.474780 0.000000 4.747678 5.085872 4.501328 3.364872 2.763318 3.607567 6.104173 5.217463 3.394240 2.175003 3.890269 2.735441 3.069082 2.510175 3.747506 1.093137 0.000000 5.482544 6.126111 5.696931 4.457364 3.464193 4.137617 7.192000 6.531468 4.528379 2.179076 3.889453 2.739787 2.515405 3.072213 3.752601 1.093564 1.776453 0.000000 4.138099 4.938377 4.825115 3.875840 2.743797 2.919111 5.941324 5.766028 4.328801 2.195359 2.604744 3.468613 3.746412 3.743137 4.337806 1.091628 1.769812 1.773142 0.000000 4.062671 4.897733 4.758451 3.701072 2.450807 2.758809 5.926453 5.725948 4.120756 1.531542 2.379376 2.532490 2.796572 3.480850 2.801125 2.502773 3.456975 2.758255 2.745465 0.000000 3.405860 4.536090 4.799106 4.064220 2.732852 2.288762 5.466309 5.854434 4.770839 2.480198 1.360996 3.775706 4.156541 4.609923 3.987950 3.157030 4.111240 3.588331 2.898259 1.388343 0.000000 5.317772 6.112571 5.905551 4.803999 3.704335 4.085815 7.114396 6.804412 5.043244 2.614063 3.624854 2.970341 2.820911 4.047949 3.017680 3.507410 4.459832 3.371608 3.885462 1.391915 2.371026 0.000000 4.232531 5.451629 5.900643 5.304194 4.041312 3.411200 6.254078 6.944921 6.032767 3.798047 2.339543 4.946956 5.200550 5.870880 5.011736 4.448089 5.451136 4.711219 4.112472 2.447244 1.389931 2.790113 0.000000 5.903687 6.847473 6.855571 5.905115 4.757862 4.815527 7.769002 7.790354 6.262217 3.870165 4.091277 4.347600 4.178388 5.429604 4.276104 4.673708 5.695969 4.503328 4.830531 2.417646 2.730967 1.391947 2.399195 0.000000 6.050658 6.681090 6.262412 5.044581 4.128452 4.794183 7.705283 7.061732 5.051545 2.869004 4.521587 2.657287 2.206565 3.706503 2.667764 3.723687 4.539085 3.411917 4.345969 2.151838 3.364107 1.083052 3.872559 2.140054 0.000000 5.457129 6.570345 6.860499 6.123123 4.903292 4.557301 7.396618 7.857974 6.692004 4.344094 3.608275 5.176874 5.203382 6.213809 5.131516 5.072183 6.124930 5.082728 4.939783 2.818821 2.387194 2.423811 1.389218 1.391344 3.395167 0.000000 6.945750 7.842331 7.789404 6.804392 5.726415 5.869889 8.754410 8.680181 7.063028 4.753554 5.174733 4.986099 4.651115 6.070905 4.833887 5.535577 6.533865 5.223960 5.774511 3.394618 3.814426 2.144799 3.378738 1.083493 2.454550 2.141307 0.000000 6.256796 7.399669 7.785808 7.127645 5.932158 5.485686 8.151530 8.775217 7.719669 5.426159 4.490573 6.227013 6.214541 7.275760 6.124655 6.125318 7.187089 6.095631 5.937535 3.901309 3.379240 3.400282 2.154733 2.147373 4.279114 1.082882 2.461667 0.000000 1.589156 2.644734 3.914364 4.405454 3.896073 2.577181 2.853660 4.786689 5.487382 5.045496 2.794419 6.323818 7.157208 6.698888 6.367764 5.582564 5.987006 6.501510 5.011595 4.909901 3.866408 6.064214 4.236409 6.330578 6.954677 5.547570 7.363370 6.136295 0.000000 4.151640 5.474867 6.234863 5.931813 4.753593 3.746273 6.090623 7.276411 6.811552 4.867249 2.644504 6.146319 6.514274 6.981724 6.204272 5.399551 6.325080 5.797118 4.841892 3.718435 2.410728 4.227333 1.444508 3.759425 5.309023 2.513680 4.646330 2.784415 3.615067 0.000000 4.729659 6.124810 6.943865 6.639455 5.395358 4.319652 6.719675 8.008936 7.539478 5.434511 3.040891 6.842279 7.136176 7.599713 7.104701 5.561014 6.460538 5.898684 4.778793 4.427713 3.118333 5.032897 2.433566 4.626345 6.095081 3.437574 5.492611 3.639356 4.037031 1.477386 0.000000 5.741788 7.132294 7.868432 7.440596 6.132183 5.191602 7.771809 8.944105 8.272593 5.930697 3.847570 7.265668 7.405579 8.084935 7.556894 5.969762 6.936475 6.117712 5.224424 4.788900 3.631418 5.147039 2.755099 4.544684 6.173268 3.364388 5.266686 3.360993 5.124373 2.121374 1.094766 0.000000 4.945284 6.315551 7.300869 7.189162 6.044332 4.827582 6.753510 8.330733 8.157410 6.288022 3.693574 7.726704 8.100266 8.433437 7.956692 6.415082 7.239401 6.840964 5.571857 5.374952 4.014770 6.045081 3.355494 5.624666 7.116391 4.372747 6.475760 4.451784 3.927209 2.097619 1.090370 1.787743 0.000000 4.298219 5.682955 6.427659 6.069296 4.808815 3.771094 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2.943378 3.057121 0.000000 0.3101808 0.2321247 0.1592089 1 -1735.09209617 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 1.42D+02 2.98D+00. AX will form 62 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 1.39D+01 3.98D-01. 126 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 3.77D-01 7.80D-02. 126 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 4.02D-03 7.07D-03. 126 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 3.97D-05 5.57D-04. 126 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 3.50D-07 4.29D-05. 125 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 2.65D-09 3.20D-06. 57 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.61D-11 2.94D-07. 3 vectors produced by pass 8 Test12= 4.80D-14 1.00D-09 XBig12= 9.86D-14 1.64D-08. 3 vectors produced by pass 9 Test12= 4.80D-14 1.00D-09 XBig12= 5.94D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 944 with 129 vectors. Isotropic polarizability for W= 0.000000 289.74 Bohr**3. 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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 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 30 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 31 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 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 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 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 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 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|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 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|24 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|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 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|30 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|31 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 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 1.10439 0.88473 0.23645 0.22338 0.17814 0.75330 0.54824 0.51275 0.44767 0.43204 0.20333 0.17453 0.35497 -0.07185 -0.44757 -0.16337 -0.17615 0.00640 0.00784 0.00936 0.01697 0.01446 1.10444 0.88466 0.23517 0.22432 0.17574 0.75671 0.52821 0.51380 0.44020 0.46891 0.16640 0.26680 0.34010 -0.13084 -0.08059 0.02853 -0.01669 0.00563 0.01187 0.00601 0.01885 0.01780 1.10439 0.88472 0.23360 0.22595 0.17994 0.75300 0.52487 0.51450 0.45038 0.44368 0.20191 0.22016 0.35263 0.36952 0.07906 0.09384 0.04589 0.00410 0.00972 0.00804 0.01595 0.02036 1.10441 0.88468 0.22881 0.23034 0.17923 0.75492 0.51764 0.52103 0.44714 0.46872 0.25594 0.18223 0.34169 -0.34673 0.05846 0.06864 0.08481 0.00694 0.00573 0.01086 0.01898 0.01618 1.10439 0.88473 0.23160 0.21944 0.18691 0.75296 0.52172 0.51071 0.46335 0.38195 0.18963 0.20371 0.32734 -0.20856 -0.13507 0.06457 0.10429 0.00768 0.01072 0.00999 0.02219 0.01711 1.10456 0.88453 0.22312 0.21553 0.18384 0.76173 0.50797 0.50218 0.46111 0.43474 0.13112 0.10365 0.29866 0.09864 0.32541 0.01836 0.08323 0.01200 0.01815 0.01916 0.03149 0.03744 0.27233 0.48360 0.04487 -0.01775 0.00580 0.01275 0.00628 0.27239 0.49487 0.02557 -0.06080 0.00810 0.00919 0.00733 0.27284 0.49163 0.05080 -0.02401 0.01427 0.00510 0.00600 1.10447 0.88496 0.20733 0.20135 0.20909 0.72667 0.50586 0.50118 0.51702 0.53500 0.27156 0.24579 0.29736 -0.32418 0.07063 0.32116 -0.26396 0.01981 0.01588 0.01337 0.01593 0.01817 1.08448 0.90862 0.35763 0.27278 0.34544 0.98696 0.74686 0.61129 0.72448 0.86795 0.55245 0.35498 0.56827 -0.09630 -0.08247 -0.06154 -0.04874 0.00233 0.00257 0.00470 0.00307 0.00357 1.10426 0.88495 0.21041 0.21850 0.21770 0.73257 0.50283 0.51372 0.51364 0.49492 0.26651 0.35450 0.32055 0.15115 -0.00848 -0.04213 -0.00952 0.01484 0.00654 0.00355 0.00905 0.01059 0.27203 0.47914 0.05839 0.00156 0.00529 0.01192 0.00535 0.27195 0.47734 0.05510 -0.00160 0.00941 0.00779 0.00540 0.27135 0.47330 0.03436 0.00517 0.00443 0.00464 0.01270 1.10431 0.88486 0.22055 0.21966 0.20261 0.73624 0.51777 0.51626 0.48724 0.47873 0.35066 0.34512 0.22134 0.35095 0.03935 0.06012 0.02904 0.01101 0.01007 0.00715 0.00768 0.00846 0.27135 0.47982 0.04012 -0.00454 0.00929 0.00779 0.00494 0.27156 0.48144 0.04329 -0.00641 0.00528 0.01178 0.00492 0.27172 0.47328 0.03398 -0.00978 0.01074 0.00566 0.00617 1.10441 0.88469 0.22690 0.22498 0.18474 0.75585 0.52077 0.51490 0.45795 0.38207 0.17464 0.21630 0.32441 0.13562 -0.28645 -0.23112 0.13310 0.00799 0.01211 0.00909 0.01862 0.02084 1.10449 0.88457 0.25324 0.19015 0.18628 0.76024 0.55070 0.46567 0.46674 0.40653 0.16801 0.06528 0.27368 -0.01513 -0.00701 0.03539 0.12848 0.01356 0.01656 0.02183 0.03335 0.03421 1.10440 0.88468 0.23499 0.22358 0.18027 0.75408 0.52768 0.51109 0.44923 0.47531 0.22646 0.20600 0.33899 -0.49339 0.12241 -0.10648 0.09630 0.00699 0.00773 0.00891 0.01734 0.01744 1.10440 0.88468 0.20828 0.22818 0.19921 0.75081 0.49184 0.52132 0.48737 0.39182 0.06783 0.11699 0.38544 -0.30213 0.02393 0.21738 -0.11201 0.00965 0.01400 0.00976 0.02479 0.03012 1.10439 0.88473 0.23581 0.22217 0.18095 0.75326 0.52875 0.51013 0.45212 0.43749 0.15024 0.27808 0.34785 0.36524 -0.01889 0.09307 0.04213 0.00425 0.01237 0.00609 0.01977 0.01598 0.27239 0.49017 0.04530 -0.02688 0.01310 0.00636 0.00595 1.10437 0.88467 0.23603 0.22149 0.18410 0.75158 0.52972 0.50639 0.45699 0.47338 0.22971 0.19566 0.34830 0.29089 0.00026 0.04998 0.05195 0.00628 0.00889 0.00882 0.01723 0.01609 0.27204 0.49293 0.01720 -0.06018 0.00418 0.01310 0.00746 0.27163 0.49034 0.04023 -0.01621 0.01165 0.00714 0.00671 1.13304 0.85495 0.17668 0.09897 0.12458 0.64710 0.42873 0.29818 0.36988 0.29061 0.17647 0.21396 0.06181 0.17738 0.18598 0.13707 0.08899 0.04293 0.04182 0.03612 0.03321 0.02826 1.09546 0.89592 0.24173 0.29496 0.24205 0.84879 0.57021 0.65760 0.57307 0.75353 0.35781 0.54877 0.37006 -0.39736 -0.09080 -0.02407 -0.06419 0.00870 0.00941 0.00501 0.00512 0.00754 1.10438 0.88479 0.22565 0.22837 0.18219 0.74189 0.53199 0.53725 0.45301 0.49156 0.35269 0.33470 0.15882 0.10731 0.00035 0.04724 -0.04453 0.01746 0.01399 0.01033 0.00652 0.01163 0.27163 0.47817 0.02952 0.00024 0.00533 0.01183 0.00385 0.27198 0.47350 0.01559 0.00300 0.00985 0.00850 0.00315 0.27182 0.45879 0.00058 0.03287 0.00950 0.00620 0.00660 1.10435 0.88488 0.20330 0.22580 0.20940 0.73726 0.49183 0.53212 0.50158 0.50583 0.25164 0.33933 0.25881 0.13450 -0.00169 0.00335 -0.04044 0.01516 0.01558 0.00452 0.00823 0.01701 0.27158 0.47283 0.01776 0.00601 0.00858 0.00879 0.00404 0.27204 0.47497 0.04067 0.00579 0.00553 0.01175 0.00418 0.27170 0.47119 0.01268 -0.00061 0.00476 0.00471 0.01193 0.26471 0.57415 0.20099 0.00697 0.00169 0.01045 0.00340 0.19846 0.38753 0.15104 -0.08085 0.00259 0.03853 0.00404 0.77751 1.18744 0.89440 1.08852 0.98522 1.07268 -0.07182 -0.07244 -0.08472 -0.06514 1.54236 1.54462 1.54382 0.42809 0.42392 0.42541 0.37958 0.35635 0.36455 1.01865 0.94799 0.97428 0.53267 0.41787 0.43348 0.00203 0.00259 0.00549 0.00242 0.00303 0.77751 1.18744 0.89443 1.08839 0.98550 1.06451 -0.07977 -0.06983 -0.09674 -0.04743 1.54223 1.54170 1.54680 0.42831 0.42929 0.41977 0.38112 0.38652 0.33499 1.02101 1.03898 0.87316 0.53859 0.56274 0.29827 0.00703 0.00483 0.00233 0.00069 0.00031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H Cl Cl 0.749990 0.033967 -0.736238 -0.040644 0.128642 -0.456636 0.192110 0.243346 0.183372 -0.094428 -0.109383 -0.470625 0.166322 0.174603 0.194053 -0.809156 0.191225 0.188145 0.208235 0.207584 -0.036835 0.205985 0.246333 -0.625983 0.193604 -0.572790 0.253272 0.188501 -0.646726 0.090690 -0.397600 0.199431 0.214434 0.213646 -0.402349 0.210429 0.185063 0.223640 -0.062361 0.298659 -0.060839 -0.062690 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 41 42 C C C C C C C O C C C C C C C C B N C C Cl Cl 0.749990 0.226077 -0.492892 0.142727 0.128642 -0.456636 -0.094428 -0.109383 0.064353 -0.221551 0.207584 -0.036835 0.399589 0.246333 -0.372711 -0.384289 -0.709087 0.389349 0.229911 0.216784 -0.060839 -0.062690 -0.00000 318.042 1.089 341.034 6.218 -2.588 210.146 294.431 1.529 308.753 7.802 -2.171 224.922 -946.7827 0.0018 0.0019 0.0026 6.6138 9.9306 12.3792 43.9065 63.8784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -946.7811 43.7931 63.8639 76.3085 98.1116 111.1624 137.8549 152.8534 163.1635 169.9490 189.4529 201.9202 249.0931 251.3330 258.2153 282.8807 294.6707 298.9925 305.9777 308.6534 308.9194 322.0436 345.6501 371.6664 399.1471 416.0537 444.3606 462.1258 521.3494 524.9229 548.6102 565.0969 579.3117 584.5450 605.1554 643.1032 661.2888 663.5630 684.3549 727.7105 767.3643 770.0211 786.9681 802.8319 826.8687 832.2117 855.4286 861.8548 902.5800 925.4789 934.8240 948.9841 960.6482 981.1466 993.0180 1004.2230 1011.2448 1023.8215 1028.4415 1071.3097 1104.5851 1107.5217 1127.3498 1150.1985 1172.1857 1188.3807 1193.7199 1202.2988 1207.3271 1216.2461 1244.0423 1255.1824 1275.3632 1283.3949 1292.2923 1300.8749 1308.2589 1335.7330 1351.0576 1360.1737 1388.2245 1404.7983 1425.5012 1453.9957 1465.3396 1482.1639 1485.6411 1486.2263 1490.4318 1500.1140 1506.8290 1508.3943 1509.3458 1517.0863 1523.0961 1525.4967 1532.5026 1646.2126 1665.4574 1674.5211 1691.8176 2067.3025 3044.3279 3046.2310 3049.9670 3051.8224 3122.0881 3128.9570 3132.1433 3133.6829 3140.3701 3140.4907 3163.1314 3185.4832 3190.4552 3201.5547 3204.5780 3215.3758 3217.5711 3225.7498 1.3543 5.7995 4.0955 13.4407 4.4138 6.9837 3.1416 4.1065 3.1906 5.4234 3.9771 5.2162 1.1553 1.1798 4.5878 4.0719 1.5688 1.4249 2.5920 1.3524 3.1357 3.6469 3.7632 4.6747 4.7669 3.3660 3.4212 4.0058 4.7291 4.2454 3.8931 3.9586 4.0878 4.5371 3.8581 4.5045 4.7330 3.3152 5.2032 2.1643 3.1201 1.6899 1.7411 2.4252 2.9630 3.5693 3.4638 5.4319 5.9753 2.5151 1.4974 1.4384 1.5709 1.9938 1.5231 1.3260 1.3333 1.9911 1.3372 1.5800 2.1684 1.9247 1.2744 1.9998 2.3572 2.2239 1.4414 1.2970 1.6635 1.9744 3.2241 2.9263 1.8454 1.7083 3.1338 2.3322 2.1769 5.5826 5.4181 1.9542 1.1985 1.2442 1.2244 1.1579 3.1297 1.1307 1.0941 1.0536 1.1270 1.1003 1.2411 1.0762 1.0951 1.8633 1.6133 1.5073 2.4495 6.0106 7.1503 8.0162 8.3454 1.0613 1.0352 1.0397 1.0370 1.0362 1.1034 1.1016 1.1010 1.1034 1.0990 1.1019 1.1057 1.1039 1.0867 1.0874 1.0919 1.0963 1.0918 1.0965 0.7153 0.0066 0.0098 0.0461 0.0250 0.0508 0.0352 0.0565 0.0500 0.0923 0.0841 0.1253 0.0422 0.0439 0.1802 0.1920 0.0803 0.0750 0.1430 0.0759 0.1763 0.2228 0.2649 0.3805 0.4475 0.3433 0.3980 0.5040 0.7573 0.6892 0.6904 0.7448 0.8083 0.9134 0.8325 1.0976 1.2195 0.8601 1.4358 0.6753 1.0825 0.5904 0.6353 0.9210 1.1936 1.4565 1.4934 2.3772 2.8680 1.2692 0.7710 0.7632 0.8541 1.1308 0.8849 0.7879 0.8033 1.2297 0.8333 1.0684 1.5588 1.3910 0.9543 1.5588 1.9083 1.8505 1.2101 1.1046 1.4286 1.7207 2.9399 2.7163 1.7685 1.6578 3.0835 2.3253 2.1952 5.8685 5.8270 2.1301 1.3608 1.4466 1.4659 1.4423 3.9594 1.4634 1.4228 1.3712 1.4751 1.4589 1.6603 1.4427 1.4699 2.5266 2.2051 2.0667 3.3894 9.5971 11.6854 13.2434 14.0736 2.6724 5.6525 5.6846 5.6834 5.6860 6.3368 6.3546 6.3641 6.3837 6.3854 6.4033 6.5181 6.5997 6.5173 6.5668 6.6064 6.6777 6.6595 6.7224 6152.4097 1.5127 0.1452 0.7660 3.7052 6.9099 2.9727 6.3910 0.1114 6.2037 0.8105 13.4761 0.3669 1.2717 2.8805 7.6804 0.5750 0.3573 0.1791 0.0797 1.7194 0.8071 0.5817 5.6044 3.4498 10.6141 3.8418 1.2078 22.1624 1.4507 14.1148 18.9043 16.3761 7.3446 9.4916 23.0478 11.9312 34.0214 7.6042 4.6310 114.3664 18.3280 35.7594 129.5670 42.4181 5.0758 53.3737 12.3477 31.5310 37.9224 7.0550 2.1889 27.0216 66.0802 91.2218 2.2644 0.7708 31.9426 0.1260 15.3132 6.0838 38.3242 3.2416 18.7714 6.8683 10.7698 29.7193 4.8044 27.1978 1.0824 61.7809 42.4429 133.4154 22.1920 27.5044 2.7470 135.2367 5.5874 13.8237 8.9698 52.1004 11.0624 10.6077 10.1961 252.5546 0.2997 1.4825 1.7063 34.2574 16.6905 5.8239 12.6827 70.6848 3.1728 8.1037 11.6734 91.9280 13.8570 11.9425 21.9243 1.3344 4287.7491 31.9384 31.2138 33.5179 24.5653 13.4940 44.4080 13.5403 24.0316 17.4202 17.0366 9.5813 5.0627 1.9593 2.6603 9.6306 23.5578 9.5625 10.3358 0.00 -0.01 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