Gaussian 16 GINC-IRENE5702 PENASFRA me_xanthene_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 269.0203999999999 -1 1 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4/rA:47nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHCHHHCHHHH/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;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3196;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8558,.6811;-.7439,.2741,1.6852;1.0333,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5145;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.376,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-4.6816,.9844,1.3296; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_xanthene_hydride.log nprocshared=128 mem=30GB chk=me_xanthene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_xanthene_hydride 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 R46 R47 R48 R49 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 31 31 31 35 35 35 39 39 39 43 43 43 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 31 35 47 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4023 1.3879 1.6435 1.3923 1.0863 1.3933 1.0854 1.3926 1.0835 1.3913 1.5373 1.4027 1.5288 1.5459 1.532 1.3447 1.0929 1.0917 1.0928 1.093 1.094 1.0917 1.3895 1.3906 1.384 1.3961 1.0835 1.385 1.4705 1.3912 1.0831 1.0831 1.6294 1.6508 1.2583 1.4926 1.4863 1.0986 1.1 1.098 1.0984 1.0998 1.1023 1.0892 1.0891 1.0877 1.0887 1.089 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 31 31 35 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 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 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 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 31 35 47 35 47 47 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.3329 123.8983 121.5302 122.1935 118.861 118.8929 120.9064 119.8175 119.2237 119.5171 119.6761 120.8029 116.3387 125.4364 118.1755 127.1788 116.0391 116.5179 112.0754 109.3617 106.5084 109.0089 111.3434 108.452 112.954 110.6229 110.4156 111.6313 106.846 108.7403 108.4342 109.5979 110.392 111.4086 108.6684 108.0861 108.6151 115.5345 127.8836 116.5818 120.74 116.3309 122.8623 121.0363 120.1452 118.8178 120.2085 114.658 125.1185 121.3093 119.4917 119.1857 117.8853 121.6899 120.4078 113.5647 105.4605 110.0393 111.3285 107.6712 108.7027 111.766 114.2217 111.7247 111.492 112.1587 112.8457 106.1842 106.9566 106.7917 110.3296 112.4199 113.953 106.7416 105.3953 107.5192 108.7865 108.35 108.179 110.8842 110.7369 109.824 107.7611 109.5893 108.7369 110.0577 109.7185 110.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 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 D119 D120 D121 D122 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 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 23 23 23 39 39 39 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 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 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 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 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 39 43 39 43 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 46 -3.5603 179.1089 163.858 -13.4729 8.6183 -177.5331 -159.1348 14.7138 39.8935 -82.2698 160.6639 -153.6783 84.1584 -32.9078 -2.0276 -179.3755 175.3024 -2.0455 3.4722 -175.8058 -179.1643 1.5576 0.8461 -176.5409 -179.8841 2.7288 -7.4237 178.7533 170.1614 -3.6616 18.7382 -102.2637 140.7323 -158.6053 80.3928 -36.6112 -128.2666 46.2581 -179.9134 -61.8487 58.8534 -58.7081 59.3567 -179.9412 60.8978 178.9626 -60.3354 62.6211 -177.7194 -56.9532 -60.2255 59.434 -179.7997 178.3913 -61.9492 58.8171 38.502 -141.3898 160.9584 -18.9333 -79.1056 101.0027 -45.0218 132.0886 0.0612 -176.8554 179.9657 3.0491 179.7962 0.1043 -0.0946 -179.7865 178.8771 -2.4613 -4.0797 174.5819 -1.8509 179.4864 177.8451 -0.8177 1.9745 -179.5185 -176.5384 1.9686 89.5286 -142.3985 -91.8855 36.1874 0.8893 -177.6377 179.556 1.0291 -179.3268 -60.393 60.2748 -60.4773 58.4565 179.1243 58.5794 177.5132 -61.819 65.5803 -175.3963 -52.7391 -58.0124 61.011 -176.3318 -176.4514 -57.428 65.2293 64.4423 -174.9244 -55.9125 -64.9504 55.6829 174.6947 168.5362 -71.7117 49.6701 -63.3699 56.3822 177.7641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00252 0.00263 0.00405 0.00472 0.00576 0.00634 0.00779 0.01053 0.01313 0.01397 0.01423 0.01635 0.01655 0.01926 0.02047 0.02139 0.02167 0.02171 0.02183 0.02183 0.02192 0.02203 0.02266 0.02436 0.02812 0.03266 0.03782 0.04827 0.04862 0.05019 0.05150 0.05279 0.05380 0.05438 0.05459 0.05503 0.05576 0.05642 0.05684 0.06868 0.07052 0.07260 0.07502 0.08413 0.08607 0.12759 0.13008 0.15222 0.15772 0.15953 0.15976 0.15986 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16008 0.16015 0.16036 0.16060 0.16071 0.16151 0.16264 0.16469 0.16575 0.17489 0.17701 0.17991 0.18865 0.20353 0.21038 0.21259 0.21927 0.22075 0.22092 0.22345 0.22895 0.23195 0.23602 0.23749 0.24258 0.25434 0.26647 0.28035 0.28178 0.29318 0.29638 0.33559 0.33602 0.33787 0.33826 0.33868 0.33904 0.34265 0.34353 0.34370 0.34470 0.34487 0.34527 0.34616 0.34703 0.34711 0.34892 0.34926 0.35034 0.35131 0.35182 0.35349 0.35358 0.35508 0.35623 0.35645 0.35778 0.36348 0.39020 0.39668 0.42382 0.42842 0.44454 0.45435 0.45933 0.46353 0.46402 0.46833 0.46995 0.47240 0.48314 0.51638 0.59531 0.83036 -2.68398230e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A83 A84 A85 A86 A87 A88 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 D119 D120 D121 D122 2.64627 2.64863 3.10501 2.63279 2.05236 2.62240 2.05290 2.63743 2.04781 2.63391 2.88535 2.62236 2.89281 2.92466 2.88295 2.56683 2.06477 2.06360 2.06602 2.06769 2.06919 2.06426 2.62958 2.63938 2.67284 2.61595 2.04589 2.64261 2.64563 2.62890 2.05007 2.04540 3.10694 3.11063 2.34880 2.75268 2.72945 2.07766 2.08382 2.07975 2.08296 2.08174 2.07192 2.08533 2.06423 2.05212 2.06400 2.08796 2.06375 1.98949 2.14624 2.14738 2.14766 2.06538 2.07012 2.09687 2.09739 2.08889 2.09069 2.08864 2.10377 2.05350 2.16108 2.06612 2.18733 2.02941 2.06626 1.95915 1.88957 1.88177 1.89238 1.95532 1.88322 2.06402 1.93383 1.92915 1.94787 1.86045 1.89641 1.89344 1.91998 1.92537 1.93680 1.90016 1.88805 1.89258 2.04319 2.16455 2.07463 2.10360 2.04653 2.13300 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-0.00004 -0.00001 -0.00005 -0.00007 -0.00001 -0.00005 -0.00007 0.00015 0.00021 0.00012 0.00016 0.00021 0.00013 0.00014 0.00020 0.00011 0.00034 0.00035 0.00035 0.00015 0.00017 0.00017 0.00001 0.00001 0.00003 0.00018 0.00018 0.00020 2.64627 2.64865 3.10502 2.63279 2.05236 2.62239 2.05290 2.63743 2.04781 2.63391 2.88536 2.62238 2.89281 2.92466 2.88292 2.56686 2.06478 2.06359 2.06602 2.06769 2.06919 2.06426 2.62957 2.63938 2.67285 2.61594 2.04590 2.64262 2.64562 2.62890 2.05007 2.04540 3.10694 3.11065 2.34878 2.75269 2.72947 2.07765 2.08382 2.07975 2.08296 2.08175 2.07191 2.08533 2.06423 2.05212 2.06400 2.08796 2.06375 1.98949 2.14623 2.14739 2.14767 2.06538 2.07011 2.09687 2.09738 2.08889 2.09069 2.08864 2.10378 2.05351 2.16109 2.06610 2.18733 2.02944 2.06623 1.95918 1.88960 1.88175 1.89238 1.95529 1.88321 2.06396 1.93382 1.92916 1.94787 1.86046 1.89641 1.89344 1.91998 1.92537 1.93680 1.90015 1.88805 1.89258 2.04319 2.16453 2.07466 2.10356 2.04657 2.13299 2.09646 2.10044 2.08628 2.04120 2.10792 2.13223 2.10290 2.09508 2.08514 2.11726 2.08863 2.07723 1.94514 1.91937 1.87917 1.92294 1.89370 1.90238 2.06706 2.04617 1.96528 1.93133 1.96826 1.98093 1.85170 1.86067 1.86288 1.94294 1.94317 1.97411 1.85946 1.87202 1.86617 1.94436 1.89720 1.93349 1.89468 1.92019 1.87190 1.89184 1.98069 1.92895 1.88146 1.88381 1.89423 -0.00905 3.14026 3.11959 -0.01428 -0.02622 3.13655 3.12833 0.00792 0.20703 -1.93070 2.28186 -2.94867 1.19678 -0.87385 0.02425 -3.12657 -3.12508 0.00728 -0.00508 3.12344 -3.13748 -0.00897 -0.02696 3.03753 3.12782 -0.09087 0.04457 -3.11861 -3.02423 0.09578 0.40735 -1.68090 2.56914 -2.81186 1.38307 -0.65007 -2.62051 0.54072 -3.10997 -1.05154 1.05734 -1.02334 1.03510 -3.13921 1.05300 3.11144 -1.06287 1.07944 -3.10723 -1.00931 -1.05031 1.04621 -3.13905 3.11163 -1.07503 1.02289 0.64900 -2.53638 2.81314 -0.37223 -1.38831 1.70950 -0.54368 2.58612 -0.09702 3.05696 3.08601 -0.04319 -3.06937 0.07005 0.02771 -3.11607 -3.10769 -0.02967 0.02190 3.09992 0.00792 3.13758 -3.13151 -0.00185 0.01489 -3.13909 -3.06218 0.06703 0.95140 -2.88172 -2.25714 0.19292 -0.02984 3.12406 3.12362 -0.00566 3.07707 -1.13512 0.98612 -1.07043 1.00056 3.12180 1.01095 3.08193 -1.08001 1.12712 -3.08400 -0.98215 -1.02368 1.04837 -3.13296 -3.09977 -1.02771 1.07414 1.30306 -2.89315 -0.84058 -1.17719 0.90980 2.96236 2.91600 -1.27771 0.85481 -0.87843 1.21105 -2.93962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001501 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.272832e-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 R46 R47 R48 R49 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 31 31 31 35 35 35 39 39 39 43 43 43 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 31 35 47 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4003 1.4016 1.6431 1.3932 1.0861 1.3877 1.0863 1.3957 1.0837 1.3938 1.5269 1.3877 1.5308 1.5477 1.5256 1.3583 1.0926 1.092 1.0933 1.0942 1.095 1.0924 1.3915 1.3967 1.4144 1.3843 1.0826 1.3984 1.4 1.3912 1.0848 1.0824 1.6441 1.6461 1.2429 1.4567 1.4444 1.0994 1.1027 1.1006 1.1023 1.1016 1.0964 1.1035 1.0923 1.0859 1.0922 1.1049 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 31 31 35 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 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 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 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 31 35 47 35 47 47 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.9896 122.9703 123.0356 123.0519 118.3374 118.6093 120.1417 120.1715 119.6847 119.788 119.6704 120.5374 117.6568 123.8206 118.38 125.3249 116.2764 118.388 112.2509 108.2645 107.8175 108.4252 112.0317 107.9006 118.2594 110.8003 110.5323 111.6048 106.5962 108.6565 108.4859 110.0068 110.3154 110.9707 108.871 108.1772 108.4368 117.0663 124.0195 118.8678 120.5272 117.2575 122.2117 120.1193 120.3465 119.5341 116.9535 120.7749 122.1668 120.487 120.0394 119.4701 121.3093 119.6695 119.0175 111.4479 109.9726 107.668 110.1767 108.5 108.9988 118.4318 117.2336 112.6008 110.6561 112.7772 113.4958 106.0946 106.6084 106.7355 111.3214 111.3329 113.109 106.5383 107.2577 106.9283 111.4039 108.7011 110.7808 108.5566 110.0195 107.2521 108.3951 113.4851 110.5202 107.7993 107.9352 108.5311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 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 D119 D120 D121 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 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 23 23 23 39 39 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 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 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 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 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 39 43 39 43 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 -0.5172 179.925 178.7406 -0.8172 -1.5066 179.707 179.2361 0.4497 11.8803 -110.604 130.7569 -168.9285 68.5871 -50.0519 1.3911 -179.138 -179.0522 0.4187 -0.2925 178.9582 -179.766 -0.5152 -1.5461 174.0341 179.2098 -5.2101 2.5582 -178.6788 -173.2687 5.4943 23.343 -96.303 147.2063 -161.1067 79.2473 -37.2434 -150.1591 30.9664 -178.1781 -60.2388 60.5907 -58.6259 59.3134 -179.8571 60.3413 178.2806 -60.8899 61.8449 -178.0332 -57.831 -60.1771 59.9447 -179.8531 178.2819 -61.5962 58.606 37.1797 -145.3302 161.1756 -21.3342 -79.5482 97.9419 -31.1376 148.1857 -5.5616 175.1494 176.8138 -2.4752 -175.8614 4.0145 1.5864 -178.5376 -178.0545 -1.6972 1.2566 177.6139 0.4551 179.7708 -179.4219 -0.1061 0.8513 -179.8576 -175.4513 3.8398 54.513 -165.1192 -129.3231 11.0447 -1.7095 178.9949 178.9709 -0.3247 176.3027 -65.0364 56.5028 -61.3304 57.3306 178.8698 57.9237 176.5847 -61.8761 64.5707 -176.7123 -56.2801 -58.6618 60.0551 -179.5127 -177.6117 -58.8948 61.5374 74.6404 -165.7852 -48.1817 -67.4565 52.1178 169.7214 167.0739 -73.2077 48.9757 -50.341 69.3775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 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 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 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 0 0 0 0 0 269.0203999999999 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0.88498 0.20669 0.20673 0.20587 0.72661 0.50584 0.51028 0.50906 0.52737 0.28218 0.25831 0.28229 -0.33719 0.07942 0.14814 0.06058 0.01229 0.01964 0.01966 0.01609 0.01630 1.08448 0.90860 0.30358 0.35756 0.31334 0.98820 0.66038 0.74557 0.67536 0.85936 0.44853 0.56671 0.46452 -0.09099 -0.10124 -0.07711 -0.08923 0.00401 0.00250 0.00333 0.00390 0.00195 1.10427 0.88494 0.21388 0.21533 0.21658 0.73403 0.50622 0.50920 0.51031 0.48708 0.29536 0.32746 0.32677 0.11363 -0.06576 0.03887 -0.02984 0.00454 0.01330 0.01044 0.00791 0.00896 0.27304 0.48125 0.07310 -0.00310 0.00593 0.01074 0.00596 0.27289 0.47904 0.06899 -0.00544 0.00923 0.00555 0.00792 0.27167 0.47428 0.03754 0.00324 0.00553 0.00699 0.00915 1.10433 0.88483 0.21791 0.21227 0.21106 0.73879 0.51354 0.50204 0.50201 0.47329 0.33826 0.30498 0.28158 0.30418 0.04934 0.05177 0.04577 0.00482 0.01450 0.00991 0.00659 0.00924 0.27193 0.48108 0.05277 -0.00413 0.00907 0.00499 0.00784 0.27211 0.48331 0.05964 -0.00277 0.00608 0.01027 0.00547 0.27181 0.47252 0.04004 -0.00397 0.00895 0.00672 0.00667 1.10440 0.88473 0.20982 0.20716 0.21986 0.75307 0.49761 0.48873 0.50803 0.37796 0.24801 0.23521 0.22496 -0.04767 -0.09282 -0.30156 0.04605 0.01473 0.01687 0.01227 0.01222 0.01249 1.10451 0.88466 0.22541 0.21078 0.18887 0.75653 0.51973 0.49955 0.46348 0.43122 0.22358 0.22182 0.08317 0.00828 -0.00407 -0.08944 0.12029 0.02980 0.02258 0.02568 0.02162 0.01747 1.10435 0.88471 0.21987 0.20471 0.21850 0.74848 0.50483 0.48381 0.50346 0.46313 0.23991 0.31751 0.23778 -0.33565 0.10439 0.04139 0.06935 0.01458 0.01347 0.01048 0.00768 0.01241 1.10447 0.88477 0.21206 0.19358 0.22309 0.75725 0.50143 0.47437 0.51689 0.37742 0.15183 0.15430 0.25546 -0.05940 0.04579 0.10888 -0.10574 0.01579 0.01781 0.01581 0.02896 0.01762 1.10438 0.88473 0.22127 0.20560 0.21388 0.75141 0.50711 0.48617 0.49505 0.43012 0.21870 0.28308 0.28697 0.31374 0.10257 -0.00050 0.07454 0.01121 0.01232 0.01112 0.01370 0.01203 0.27383 0.49465 0.07013 -0.00736 0.00909 0.01071 0.00607 1.10434 0.88471 0.21630 0.20843 0.21937 0.74687 0.50017 0.48985 0.50523 0.45982 0.28604 0.28750 0.25880 0.19540 0.11491 -0.09507 0.07332 0.01156 0.01298 0.01122 0.01129 0.00886 0.27314 0.49924 0.04027 -0.06058 0.00526 0.00759 0.01189 0.27385 0.48958 0.06158 -0.00626 0.01218 0.00600 0.00773 1.13189 0.85533 0.16089 0.16070 0.16540 0.58752 0.37133 0.37001 0.37774 0.12900 0.12905 0.11932 0.12274 0.21360 -0.01235 -0.00753 0.04134 0.01928 0.02245 0.02779 0.01092 0.03113 1.09530 0.89606 0.27440 0.28917 0.23278 0.83604 0.62288 0.64607 0.55582 0.68933 0.43252 0.48842 0.30855 -0.39719 -0.14062 -0.02466 -0.10496 0.00780 0.00964 0.00624 0.00597 0.00519 1.10438 0.88489 0.20583 0.21572 0.21372 0.73371 0.48552 0.50767 0.50291 0.51950 0.36107 0.39223 0.36757 0.03028 0.01823 -0.00735 -0.00860 0.00738 0.00746 0.00631 0.00132 0.01308 0.27114 0.49049 0.10599 -0.01398 0.00897 0.00840 0.00610 0.27088 0.49121 0.11576 -0.00443 0.00868 0.00765 0.00703 0.27128 0.48828 0.11539 -0.01281 0.00622 0.00715 0.00991 1.10437 0.88488 0.20542 0.20884 0.22134 0.73410 0.48515 0.49344 0.52049 0.51244 0.34503 0.36315 0.39824 0.08290 0.02999 0.01276 0.00394 0.00471 0.00758 0.00912 0.00095 0.01283 0.27081 0.49194 0.11652 -0.00542 0.00876 0.00710 0.00742 0.27095 0.49469 0.11965 0.00952 0.00870 0.00809 0.00653 0.27128 0.47034 0.09968 -0.03851 0.00642 0.00962 0.00893 1.10436 0.88487 0.22358 0.22278 0.19039 0.73790 0.52684 0.52525 0.47018 0.50215 0.36133 0.33878 0.18125 0.03813 -0.00833 0.03754 -0.03499 0.01877 0.01692 0.01021 0.00595 0.01302 0.27231 0.48991 0.07927 -0.01011 0.00894 0.00823 0.00333 0.27362 0.48283 0.06747 -0.01079 0.00583 0.01176 0.00377 0.27055 0.44340 0.05705 0.03841 0.01241 0.00523 0.00722 1.10436 0.88492 0.20568 0.21793 0.21315 0.73806 0.49744 0.51660 0.50763 0.48256 0.26381 0.33522 0.27815 0.08928 0.00373 0.01395 -0.02021 0.01340 0.01581 0.00965 0.01175 0.01714 0.27336 0.48026 0.05258 0.00093 0.00524 0.01113 0.00507 0.27194 0.48484 0.08120 -0.00003 0.00915 0.00750 0.00407 0.27343 0.47784 0.05606 0.00851 0.00538 0.00490 0.01128 0.26085 0.53281 0.39505 -0.03820 0.00475 0.00302 0.00298 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 43 44 45 46 47 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 C H H H C H H H H 0.192333 -0.061714 -0.778302 -0.357251 0.490440 -0.091876 0.154274 0.201907 0.129012 -0.245582 -0.033324 -0.433477 0.153070 0.161794 0.191589 -0.781011 0.176439 0.165897 0.197255 0.367878 0.034488 -0.069151 0.107568 -0.639185 0.142884 -0.511889 0.223187 0.155340 -0.027542 0.265242 -0.562841 0.122875 0.103230 0.114577 -0.641666 0.102850 0.081868 0.172248 -0.366880 0.148116 0.165514 0.165731 -0.399994 0.171417 0.141336 0.162590 -0.161267 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.268516 -0.255745 -0.249864 -0.232243 -0.217855 0.067293 0.074481 0.080184 0.084850 0.091300 1.302020 1.119474 1.361362 1.238718 1.524063 0.124386 0.127240 0.116619 0.128885 0.130084 8.899205917108D+02 14.9131 -4.4025 -5.2624 16.4157 -188.2076 -158.5744 -157.4726 16.4222 17.4062 0.9485 -20.1227 9.5105 10.6122 16.4222 17.4062 0.9485 1580.3596 -1258.4940 76.6288 566.8162 -472.8648 -30.0452 521.7347 -406.5152 36.4092 -7.9866 -13785.4647 -10703.2306 -2528.1689 4244.3792 -729.2599 4290.6212 1119.6536 -920.5743 1099.2073 -4433.3820 -2739.4021 -2165.9874 398.0686 -409.9984 1286.6536 0 -893.9409859 6.315E-9 1.06E-5 -14.96076,7.0708244,7.8899356,12.2094769,12.9410882,0.7051494 C01 [X(C19H25B1N1O1)] -0.660342 3.8125569 -2.7166804 0.000009793 -0.000012871 -0.000005245 0.000003661 -0.000004048 -0.000014391 0.000003309 -0.000000309 -0.000010545 0.000002904 -0.000000103 0.000000651 -0.000003700 -0.000001134 0.000001265 -0.000001060 -0.000000062 -0.000005837 0.000007462 -0.000007479 -0.000018479 0.000003869 -0.000000917 -0.000011427 -0.000001560 0.000002414 0.000002450 -0.000004393 0.000003271 0.000010059 0.000000126 -0.000000440 0.000008005 -0.000008761 0.000011747 0.000011548 -0.000010824 0.000012384 0.000017736 -0.000008098 0.000008831 0.000011958 -0.000007099 0.000015864 0.000009525 -0.000004662 -0.000004002 0.000015462 -0.000002958 -0.000006434 0.000016727 -0.000006631 -0.000001711 0.000023444 -0.000001863 -0.000008917 0.000014770 -0.000002687 0.000006298 0.000014605 0.000000236 0.000001981 0.000003995 -0.000010638 0.000012736 0.000012261 -0.000004679 0.000006477 0.000000574 -0.000004835 0.000018851 0.000016377 -0.000008414 0.000018809 0.000019404 -0.000008134 0.000013241 0.000013385 -0.000010849 0.000021537 0.000018237 -0.000004701 0.000015177 0.000011194 0.000010273 -0.000008618 -0.000013514 0.000001407 -0.000002235 0.000001224 0.000009819 -0.000016440 -0.000021158 0.000014231 -0.000018737 -0.000024341 0.000011546 -0.000009834 -0.000028046 0.000012161 -0.000021531 -0.000019682 0.000005221 -0.000002992 -0.000020372 0.000007018 -0.000000286 -0.000021547 0.000003639 -0.000003801 -0.000023945 0.000000486 0.000001677 -0.000010576 -0.000000032 -0.000004751 0.000002831 0.000001496 -0.000010588 0.000007172 0.000006126 -0.000013272 -0.000003057 0.000002455 -0.000009329 0.000001786 -0.000004480 0.000002050 -0.000002843 0.000000639 0.000002014 -0.000005477 -0.000003136 0.000004233 0.000004778 -0.000003198 0.000009707 -0.000002029 0.000009512 -0.000018457 -0.000008912 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4/rA:47nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHCHHHCHHHH/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;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;/rC:-2.2568,1.4982,1.1447;-.8963,1.3412,1.4369;.0716,2.2753,1.0739;-.2965,3.4402,.4156;-1.6392,3.6707,.1126;-2.5602,2.6852,.464;-.5824,.4456,1.9649;1.1167,2.0993,1.3123;.4605,4.1693,.1519;-2.1634,4.9726,-.4886;-3.8956,2.8863,.1448;-1.074,5.7458,-1.2362;-1.4661,6.6871,-1.6286;-.2567,6.0061,-.5603;-.6651,5.1639,-2.0665;-2.6908,5.8612,.6635;-1.8757,6.1045,1.3518;-3.1078,6.7921,.2654;-3.4715,5.3466,1.2282;-3.343,4.6278,-1.3925;-4.1893,3.6082,-.9677;-3.6429,5.3031,-2.5777;-5.3699,3.2673,-1.6681;-4.7829,4.9787,-3.2928;-2.9882,6.0843,-2.9428;-5.6443,3.9865,-2.8356;-5.0166,5.5066,-4.2112;-6.5374,3.7634,-3.4048;-3.3925,.3812,1.5473;-6.1739,2.2034,-1.2418;-2.7883,-.7445,2.5821;-3.575,-1.4464,2.8942;-1.9932,-1.3588,2.1279;-2.3682,-.313,3.5033;-3.9701,-.3481,.1893;-3.1822,-.9251,-.3217;-4.7754,-1.0606,.4286;-4.3782,.3618,-.5399;-6.65,2.2023,.1349;-7.4609,2.9364,.2811;-7.0346,1.2077,.3717;-5.8359,2.4054,.8243;-7.1621,1.7079,-2.1713;-7.5399,.754,-1.7967;-8.0249,2.386,-2.2996;-6.7117,1.5302,-3.1502;-4.3243,.9778,2.1137; Gaussian 16 GINC-IRENE5702 PENASFRA me_xanthene_hydride 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 0 0 0 0 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4/rA:47nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHCHHHCHHHH/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;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;/rC:-2.2568,1.4982,1.1447;-.8963,1.3412,1.4369;.0716,2.2753,1.0739;-.2965,3.4402,.4156;-1.6392,3.6707,.1126;-2.5602,2.6852,.464;-.5824,.4456,1.9649;1.1167,2.0993,1.3123;.4605,4.1693,.1519;-2.1634,4.9726,-.4886;-3.8956,2.8863,.1448;-1.074,5.7458,-1.2362;-1.4661,6.6871,-1.6286;-.2567,6.0061,-.5603;-.6651,5.1639,-2.0665;-2.6908,5.8612,.6635;-1.8757,6.1045,1.3518;-3.1078,6.7921,.2654;-3.4715,5.3466,1.2282;-3.343,4.6278,-1.3925;-4.1893,3.6082,-.9677;-3.6429,5.3031,-2.5777;-5.3699,3.2673,-1.6681;-4.7829,4.9787,-3.2928;-2.9882,6.0843,-2.9428;-5.6443,3.9865,-2.8356;-5.0166,5.5066,-4.2112;-6.5374,3.7634,-3.4048;-3.3925,.3812,1.5473;-6.1739,2.2034,-1.2418;-2.7883,-.7445,2.5821;-3.575,-1.4464,2.8942;-1.9932,-1.3588,2.1279;-2.3682,-.313,3.5033;-3.9701,-.3481,.1893;-3.1822,-.9251,-.3217;-4.7754,-1.0606,.4286;-4.3782,.3618,-.5399;-6.65,2.2023,.1349;-7.4609,2.9364,.2811;-7.0346,1.2077,.3717;-5.8359,2.4054,.8243;-7.1621,1.7079,-2.1713;-7.5399,.754,-1.7967;-8.0249,2.386,-2.2996;-6.7117,1.5302,-3.1502;-4.3243,.9778,2.1137; me_xanthene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 31 31 31 35 35 35 39 39 39 43 43 43 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 31 35 47 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4003 1.4016 1.6431 1.3932 1.0861 1.3877 1.0863 1.3957 1.0837 1.3938 1.5269 1.3877 1.5308 1.5477 1.5256 1.3583 1.0926 1.092 1.0933 1.0942 1.095 1.0924 1.3915 1.3967 1.4144 1.3843 1.0826 1.3984 1.4 1.3912 1.0848 1.0824 1.6441 1.6461 1.2429 1.4567 1.4444 1.0994 1.1027 1.1006 1.1023 1.1016 1.0964 1.1035 1.0923 1.0859 1.0922 1.1049 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 31 31 35 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 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 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 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 31 35 47 35 47 47 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.9896 122.9703 123.0356 123.0519 118.3374 118.6093 120.1417 120.1715 119.6847 119.788 119.6704 120.5374 117.6568 123.8206 118.38 125.3249 116.2764 118.388 112.2509 108.2645 107.8175 108.4252 112.0317 107.9006 118.2594 110.8003 110.5323 111.6048 106.5962 108.6565 108.4859 110.0068 110.3154 110.9707 108.871 108.1772 108.4368 117.0663 124.0195 118.8678 120.5272 117.2575 122.2117 120.1193 120.3465 119.5341 116.9535 120.7749 122.1668 120.487 120.0394 119.4701 121.3093 119.6695 119.0175 111.4479 109.9726 107.668 110.1767 108.5 108.9988 118.4318 117.2336 112.6008 110.6561 112.7772 113.4958 106.0946 106.6084 106.7355 111.3214 111.3329 113.109 106.5383 107.2577 106.9283 111.4039 108.7011 110.7808 108.5566 110.0195 107.2521 108.3951 113.4851 110.5202 107.7993 107.9352 108.5311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 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 D119 D120 D121 D122 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 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 23 23 23 39 39 39 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 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 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 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 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 39 43 39 43 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 46 -0.5172 179.925 178.7406 -0.8172 -1.5066 179.707 179.2361 0.4497 11.8803 -110.604 130.7569 -168.9285 68.5871 -50.0519 1.3911 -179.138 -179.0522 0.4187 -0.2925 178.9582 -179.766 -0.5152 -1.5461 174.0341 179.2098 -5.2101 2.5582 -178.6788 -173.2687 5.4943 23.343 -96.303 147.2063 -161.1067 79.2473 -37.2434 -150.1591 30.9664 -178.1781 -60.2388 60.5907 -58.6259 59.3134 -179.8571 60.3413 178.2806 -60.8899 61.8449 -178.0332 -57.831 -60.1771 59.9447 -179.8531 178.2819 -61.5962 58.606 37.1797 -145.3302 161.1756 -21.3342 -79.5482 97.9419 -31.1376 148.1857 -5.5616 175.1494 176.8138 -2.4752 -175.8614 4.0145 1.5864 -178.5376 -178.0545 -1.6972 1.2566 177.6139 0.4551 179.7708 -179.4219 -0.1061 0.8513 -179.8576 -175.4513 3.8398 54.513 -165.1192 -129.3231 11.0447 -1.7095 178.9949 178.9709 -0.3247 176.3027 -65.0364 56.5028 -61.3304 57.3306 178.8698 57.9237 176.5847 -61.8761 64.5707 -176.7123 -56.2801 -58.6618 60.0551 -179.5127 -177.6117 -58.8948 61.5374 74.6404 -165.7852 -48.1817 -67.4565 52.1178 169.7214 167.0739 -73.2077 48.9757 -50.341 69.3775 -168.4391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00281 0.00362 0.00370 0.00405 0.00448 0.00502 0.00615 0.00815 0.01016 0.01200 0.01418 0.01497 0.01642 0.01723 0.01784 0.01884 0.01954 0.02061 0.02219 0.02229 0.02430 0.02438 0.02485 0.02822 0.02894 0.02917 0.03001 0.03578 0.03738 0.03988 0.04099 0.04169 0.04438 0.04522 0.04597 0.04608 0.04628 0.04771 0.05187 0.05351 0.06162 0.06255 0.06336 0.06364 0.07533 0.08979 0.09733 0.10166 0.10318 0.10880 0.11097 0.11385 0.11604 0.11892 0.12039 0.12179 0.12300 0.12466 0.12502 0.12637 0.12826 0.13220 0.13455 0.13856 0.14518 0.14889 0.14918 0.15538 0.16041 0.16688 0.17158 0.17395 0.17890 0.17968 0.18174 0.18376 0.18885 0.19015 0.19313 0.19459 0.20004 0.20178 0.20441 0.21362 0.21575 0.22447 0.23999 0.24519 0.25494 0.26433 0.27370 0.28655 0.29471 0.30590 0.30982 0.31023 0.31664 0.31952 0.32251 0.32718 0.32990 0.33393 0.33549 0.33615 0.33790 0.34000 0.34010 0.34124 0.34289 0.34390 0.34485 0.34607 0.34643 0.34972 0.35630 0.35720 0.36099 0.36411 0.36417 0.37027 0.37514 0.37851 0.39123 0.39574 0.40814 0.42786 0.45259 0.46294 0.46964 0.47318 0.49491 0.50431 0.52592 0.59615 0.85912 Angle between quadratic step and forces= 70.64 degrees. 1 2 0.00024205 0.00000003 0.00000002 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 R46 R47 R48 R49 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 A83 A84 A85 A86 A87 A88 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 D119 D120 D121 D122 2.64627 2.64863 3.10501 2.63279 2.05236 2.62240 2.05290 2.63743 2.04781 2.63391 2.88535 2.62236 2.89281 2.92466 2.88295 2.56683 2.06477 2.06360 2.06602 2.06769 2.06919 2.06426 2.62958 2.63938 2.67284 2.61595 2.04589 2.64261 2.64563 2.62890 2.05007 2.04540 3.10694 3.11063 2.34880 2.75268 2.72945 2.07766 2.08382 2.07975 2.08296 2.08174 2.07192 2.08533 2.06423 2.05212 2.06400 2.08796 2.06375 1.98949 2.14624 2.14738 2.14766 2.06538 2.07012 2.09687 2.09739 2.08889 2.09069 2.08864 2.10377 2.05350 2.16108 2.06612 2.18733 2.02941 2.06626 1.95915 1.88957 1.88177 1.89238 1.95532 1.88322 2.06402 1.93383 1.92915 1.94787 1.86045 1.89641 1.89344 1.91998 1.92537 1.93680 1.90016 1.88805 1.89258 2.04319 2.16455 2.07463 2.10360 2.04653 2.13300 2.09648 2.10044 2.08626 2.04122 2.10792 2.13221 2.10289 2.09508 2.08515 2.11725 2.08863 2.07725 1.94513 1.91938 1.87916 1.92295 1.89368 1.90239 2.06703 2.04611 1.96525 1.93131 1.96833 1.98088 1.85170 1.86067 1.86289 1.94292 1.94313 1.97412 1.85944 1.87200 1.86625 1.94436 1.89719 1.93349 1.89467 1.92020 1.87190 1.89185 1.98069 1.92894 1.88145 1.88383 1.89422 -0.00903 3.14028 3.11961 -0.01426 -0.02630 3.13648 3.12826 0.00785 0.20735 -1.93040 2.28214 -2.94836 1.19707 -0.87357 0.02428 -3.12655 -3.12505 0.00731 -0.00511 3.12341 -3.13751 -0.00899 -0.02698 3.03747 3.12780 -0.09093 0.04465 -3.11853 -3.02411 0.09589 0.40741 -1.68080 2.56924 -2.81184 1.38313 -0.65002 -2.62077 0.54047 -3.10979 -1.05137 1.05751 -1.02321 1.03521 -3.13910 1.05315 3.11158 -1.06273 1.07940 -3.10727 -1.00934 -1.05029 1.04623 -3.13903 3.11161 -1.07506 1.02287 0.64891 -2.53649 2.81305 -0.37235 -1.38838 1.70941 -0.54345 2.58633 -0.09707 3.05693 3.08598 -0.04320 -3.06936 0.07007 0.02769 -3.11607 -3.10764 -0.02962 0.02193 3.09995 0.00794 3.13759 -3.13150 -0.00185 0.01486 -3.13911 -3.06220 0.06702 0.95143 -2.88187 -2.25711 0.19277 -0.02984 3.12405 3.12363 -0.00567 3.07706 -1.13510 0.98616 -1.07042 1.00061 3.12187 1.01096 3.08198 -1.07994 1.12697 -3.08421 -0.98227 -1.02384 1.04816 -3.13309 -3.09991 -1.02791 1.07403 1.30272 -2.89350 -0.84093 -1.17734 0.90963 2.96220 2.91599 -1.27772 0.85479 -0.87862 1.21087 -2.93982 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 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2.89281 2.92466 2.88293 2.56685 2.06478 2.06359 2.06602 2.06769 2.06919 2.06426 2.62958 2.63938 2.67285 2.61594 2.04590 2.64261 2.64563 2.62891 2.05007 2.04540 3.10695 3.11065 2.34879 2.75269 2.72946 2.07765 2.08382 2.07975 2.08296 2.08174 2.07191 2.08533 2.06424 2.05213 2.06400 2.08796 2.06375 1.98949 2.14624 2.14738 2.14767 2.06538 2.07012 2.09687 2.09738 2.08889 2.09069 2.08864 2.10378 2.05350 2.16108 2.06612 2.18733 2.02943 2.06624 1.95917 1.88959 1.88176 1.89238 1.95530 1.88321 2.06397 1.93382 1.92916 1.94787 1.86046 1.89641 1.89344 1.91998 1.92537 1.93680 1.90015 1.88805 1.89258 2.04319 2.16454 2.07464 2.10357 2.04656 2.13299 2.09647 2.10044 2.08627 2.04121 2.10792 2.13223 2.10289 2.09508 2.08515 2.11725 2.08863 2.07724 1.94513 1.91937 1.87916 1.92295 1.89370 1.90237 2.06704 2.04614 1.96527 1.93133 1.96828 1.98091 1.85170 1.86067 1.86288 1.94294 1.94317 1.97411 1.85945 1.87202 1.86618 1.94436 1.89721 1.93349 1.89468 1.92020 1.87189 1.89185 1.98070 1.92894 1.88145 1.88382 1.89423 -0.00905 3.14027 3.11957 -0.01431 -0.02621 3.13657 3.12837 0.00797 0.20713 -1.93063 2.28195 -2.94861 1.19682 -0.87379 0.02424 -3.12658 -3.12509 0.00728 -0.00507 3.12345 -3.13748 -0.00896 -0.02695 3.03754 3.12782 -0.09087 0.04455 -3.11863 -3.02425 0.09575 0.40740 -1.68085 2.56920 -2.81181 1.38313 -0.65001 -2.62055 0.54069 -3.10992 -1.05149 1.05739 -1.02330 1.03513 -3.13918 1.05305 3.11148 -1.06283 1.07941 -3.10725 -1.00933 -1.05032 1.04621 -3.13906 3.11161 -1.07505 1.02287 0.64896 -2.53644 2.81310 -0.37229 -1.38834 1.70945 -0.54363 2.58619 -0.09703 3.05693 3.08601 -0.04320 -3.06934 0.07007 0.02771 -3.11607 -3.10769 -0.02967 0.02191 3.09993 0.00793 3.13759 -3.13150 -0.00184 0.01489 -3.13911 -3.06218 0.06701 0.95142 -2.88180 -2.25712 0.19284 -0.02985 3.12407 3.12361 -0.00566 3.07707 -1.13511 0.98613 -1.07042 1.00059 3.12183 1.01096 3.08196 -1.07998 1.12716 -3.08398 -0.98211 -1.02364 1.04840 -3.13292 -3.09973 -1.02769 1.07418 1.30293 -2.89327 -0.84071 -1.17721 0.90977 2.96233 2.91601 -1.27769 0.85482 -0.87851 1.21097 -2.93970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001196 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.095952e-09 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 R46 R47 R48 R49 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 31 31 31 35 35 35 39 39 39 43 43 43 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 31 35 47 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4003 1.4016 1.6431 1.3932 1.0861 1.3877 1.0863 1.3957 1.0837 1.3938 1.5269 1.3877 1.5308 1.5477 1.5256 1.3583 1.0926 1.092 1.0933 1.0942 1.095 1.0924 1.3915 1.3967 1.4144 1.3843 1.0826 1.3984 1.4 1.3912 1.0848 1.0824 1.6441 1.6461 1.2429 1.4567 1.4444 1.0994 1.1027 1.1006 1.1023 1.1016 1.0964 1.1035 1.0923 1.0859 1.0922 1.1049 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 31 31 35 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 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 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 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 31 35 47 35 47 47 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.9896 122.9703 123.0356 123.0519 118.3374 118.6093 120.1417 120.1715 119.6847 119.788 119.6704 120.5374 117.6568 123.8206 118.38 125.3249 116.2764 118.388 112.2509 108.2645 107.8175 108.4252 112.0317 107.9006 118.2594 110.8003 110.5323 111.6048 106.5962 108.6565 108.4859 110.0068 110.3154 110.9707 108.871 108.1772 108.4368 117.0663 124.0195 118.8678 120.5272 117.2575 122.2117 120.1193 120.3465 119.5341 116.9535 120.7749 122.1668 120.487 120.0394 119.4701 121.3093 119.6695 119.0175 111.4479 109.9726 107.668 110.1767 108.5 108.9988 118.4318 117.2336 112.6008 110.6561 112.7772 113.4958 106.0946 106.6084 106.7355 111.3214 111.3329 113.109 106.5383 107.2577 106.9283 111.4039 108.7011 110.7808 108.5566 110.0195 107.2521 108.3951 113.4851 110.5202 107.7993 107.9352 108.5311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 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 D119 D120 D121 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 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 23 23 23 39 39 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 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 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 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 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 39 43 39 43 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 -0.5172 179.925 178.7406 -0.8172 -1.5066 179.707 179.2361 0.4497 11.8803 -110.604 130.7569 -168.9285 68.5871 -50.0519 1.3911 -179.138 -179.0522 0.4187 -0.2925 178.9582 -179.766 -0.5152 -1.5461 174.0341 179.2098 -5.2101 2.5582 -178.6788 -173.2687 5.4943 23.343 -96.303 147.2063 -161.1067 79.2473 -37.2434 -150.1591 30.9664 -178.1781 -60.2388 60.5907 -58.6259 59.3134 -179.8571 60.3413 178.2806 -60.8899 61.8449 -178.0332 -57.831 -60.1771 59.9447 -179.8531 178.2819 -61.5962 58.606 37.1797 -145.3302 161.1756 -21.3342 -79.5482 97.9419 -31.1376 148.1857 -5.5616 175.1494 176.8138 -2.4752 -175.8614 4.0145 1.5864 -178.5376 -178.0545 -1.6972 1.2566 177.6139 0.4551 179.7708 -179.4219 -0.1061 0.8513 -179.8576 -175.4513 3.8398 54.513 -165.1192 -129.3231 11.0447 -1.7095 178.9949 178.9709 -0.3247 176.3027 -65.0364 56.5028 -61.3304 57.3306 178.8698 57.9237 176.5847 -61.8761 64.5707 -176.7123 -56.2801 -58.6618 60.0551 -179.5127 -177.6117 -58.8948 61.5374 74.6404 -165.7852 -48.1817 -67.4565 52.1178 169.7214 167.0739 -73.2077 48.9757 -50.341 69.3775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.400348 0.000000 2.455634 1.393212 0.000000 2.854054 2.410072 1.387714 0.000000 2.483202 2.780672 2.407902 1.395666 0.000000 1.401597 2.349771 2.732403 2.386728 1.393803 0.000000 2.141098 1.086062 2.137670 3.383775 3.866443 3.343715 0.000000 3.430756 2.154657 1.086349 2.144541 3.391701 3.818691 2.459294 0.000000 3.937574 3.389776 2.142159 1.083653 2.158497 3.380008 4.271019 2.462137 0.000000 3.840339 4.301214 3.835643 2.579030 1.526864 2.509399 5.386452 4.717870 2.817865 0.000000 2.369024 3.612839 4.120065 3.651539 2.389048 1.387695 4.499677 5.206318 4.541149 2.784719 0.000000 5.010959 5.155318 4.323554 2.940886 2.538663 3.803454 6.211390 4.958891 2.601265 1.530808 4.247990 0.000000 5.936429 6.188760 5.397429 4.011179 3.487212 4.646590 7.256141 6.030573 3.636110 2.173739 4.847012 1.092631 0.000000 5.218050 5.114549 4.086188 2.745489 2.796083 4.169268 6.115721 4.544815 2.096448 2.169902 4.844747 1.092009 1.751547 0.000000 5.126695 5.190438 4.330040 3.044396 2.815548 4.017277 6.206669 4.897275 2.679126 2.184290 4.529193 1.093292 1.775782 1.773377 0.000000 4.410868 4.924309 4.545102 3.414031 2.491539 3.184922 5.955514 5.391643 3.613163 1.547663 3.251276 2.497252 2.726902 2.728269 3.470287 0.000000 4.626676 4.863711 4.304921 3.235629 2.741378 3.598347 5.837148 4.999794 3.262349 2.179729 3.986672 2.732997 3.064394 2.507429 3.746424 1.094175 0.000000 5.433459 5.997945 5.582453 4.377393 3.453009 4.147943 7.038778 6.400381 4.429995 2.184246 3.986237 2.736052 2.508720 3.070601 3.749093 1.094967 1.780783 0.000000 4.036379 4.766360 4.691482 3.791492 2.722212 2.915005 5.736664 5.621696 4.243249 2.190574 2.721488 3.461315 3.739016 3.737456 4.331808 1.092361 1.770930 1.774474 0.000000 4.172706 4.979292 4.824575 3.736433 2.466626 2.798714 6.031919 5.796386 4.130621 1.525589 2.387772 2.534342 2.796284 3.481014 2.812957 2.484779 3.444562 2.736439 2.720547 0.000000 3.556507 4.665299 4.909139 4.134709 2.770178 2.357027 5.622445 5.968996 4.815523 2.489107 1.358306 3.787726 4.163216 4.623980 4.005959 3.159533 4.118782 3.581501 2.891220 1.391516 0.000000 5.500472 6.273573 6.024885 4.860976 3.730607 4.156631 7.321077 6.931845 5.057089 2.581171 3.649265 2.931727 2.748519 4.003796 3.024515 3.423992 4.382509 3.253679 3.810037 1.396700 2.400775 0.000000 4.553324 5.776121 6.173473 5.487351 4.153486 3.574779 6.639319 7.233449 6.174101 3.818512 2.367556 4.978392 5.189984 5.905308 5.088272 4.398034 5.420232 4.612956 4.039306 2.456650 1.414407 2.820386 0.000000 6.179477 7.120849 7.066960 6.020564 4.815624 4.930872 8.113968 8.018916 6.325692 3.837346 4.120941 4.309815 4.085252 5.385980 4.300493 4.561612 5.593883 4.330676 4.721690 2.409872 2.763438 1.384301 2.431611 0.000000 6.186684 6.786371 6.324926 5.051323 4.120795 4.831468 7.852975 7.129966 5.013777 2.817660 4.536964 2.586807 2.099334 3.625437 2.647941 3.625496 4.436467 3.287556 4.263276 2.156576 3.387484 1.082641 3.902919 2.136807 0.000000 5.788734 6.913398 7.133251 6.282343 4.983187 4.700237 7.823406 8.153389 6.799056 4.312465 3.626439 5.151804 5.119271 6.187219 5.173958 4.947875 6.018484 4.890861 4.804684 2.790990 2.397737 2.409492 1.398408 1.391153 3.386298 0.000000 7.236679 8.138076 8.016411 6.925095 5.785548 5.987611 9.133490 8.929504 7.129057 4.720536 5.205532 4.944919 4.546306 6.019563 4.863339 5.412792 6.416372 5.033450 5.656877 3.393864 3.848242 2.143999 3.406871 1.084848 2.461052 2.144097 0.000000 6.644796 7.818678 8.121103 7.324604 6.031049 5.652335 8.677816 9.143667 7.860437 5.394343 4.510946 6.203429 6.117279 7.250425 6.183562 5.979078 7.059614 5.865621 5.776814 3.873124 3.387856 3.381327 2.150711 2.137212 4.265799 1.082382 2.449910 0.000000 1.643098 2.676766 3.976408 4.497085 3.994172 2.678659 2.841684 4.831230 5.580641 5.170831 2.914747 6.473234 7.318635 6.776041 6.585844 5.595043 5.924149 6.544008 4.976271 5.165132 4.168156 6.426837 4.751664 6.818809 7.269823 6.105608 7.878329 6.771520 0.000000 4.640676 5.980899 6.661282 6.230571 4.954814 4.024988 6.681078 7.725713 7.058482 4.931515 2.753068 6.209467 6.512753 7.066634 6.308014 5.398295 6.357600 5.720813 4.825236 3.730161 2.446823 4.218887 1.400006 3.720655 5.301260 2.449521 4.590010 2.691601 4.339941 0.000000 2.716344 3.039991 4.424130 5.330538 5.187774 4.037561 2.581283 4.994926 6.372369 6.519666 4.511039 7.722866 8.643362 7.864733 7.812029 6.879408 7.018228 7.891104 6.277030 6.705742 5.788773 7.995532 6.389329 8.440825 8.786228 7.738917 9.496911 8.379801 1.644124 5.896973 0.000000 3.669976 4.131525 5.519179 6.385136 6.137463 4.899581 3.660327 6.089852 7.439189 7.391861 5.141383 8.662678 9.542342 8.859045 8.761954 7.691440 7.891879 8.660279 6.994995 7.438055 6.390596 8.689193 6.801073 9.001011 9.545979 8.162618 10.045332 8.694566 2.277552 6.097622 1.099448 0.000000 3.032956 2.995128 4.310550 5.370389 5.429798 4.409607 2.296188 4.721814 6.362857 6.852934 5.056978 7.914398 8.895296 8.030140 7.867868 7.400008 7.504497 8.434963 6.925114 7.074937 6.251143 8.321433 6.871146 8.793748 9.061037 8.157177 9.821384 8.803338 2.307143 6.443777 1.102709 1.759815 0.000000 2.975907 3.028721 4.307440 5.283225 5.281885 4.273645 2.476082 4.771252 6.271005 6.626907 4.883457 7.800460 8.726540 7.803979 7.995050 6.803653 6.786469 7.843063 6.198736 7.023589 6.219483 8.375265 6.969374 8.945351 9.102904 8.330678 10.019776 9.040034 2.314555 6.582630 1.100557 1.764007 1.768081 0.000000 2.693879 3.722695 4.898938 5.281805 4.646421 3.356238 3.906287 5.755590 6.327625 5.659828 3.235523 6.895989 7.685580 7.397702 6.811280 6.357415 6.882841 7.192403 5.810051 5.258726 4.127756 6.300741 4.298814 6.415531 7.221445 5.544468 7.398411 6.034304 1.646072 3.662552 2.698077 2.946007 2.947583 3.681052 0.000000 2.979842 3.668029 4.772576 5.284606 4.867350 3.746888 3.723770 5.504392 6.280732 5.987460 3.905601 7.055663 7.911958 7.527084 6.815916 6.875099 7.343275 7.739870 6.466866 5.657497 4.688549 6.640268 4.916797 6.800299 7.485975 6.041994 7.736945 6.537998 2.289964 4.425407 2.936032 3.281481 2.757288 3.958319 1.102254 0.000000 3.661112 4.672565 5.919274 6.349650 5.685132 4.352009 4.712730 6.744148 7.405679 6.638082 4.053721 7.924611 8.672406 8.445971 7.865439 7.232733 7.784544 8.029430 6.587199 6.142148 4.908223 7.128671 4.845632 7.093753 8.100020 6.073164 8.044535 6.408671 2.289636 3.924217 2.947219 2.769269 3.273750 3.975822 1.101611 1.766296 0.000000 2.937650 4.121972 5.105512 5.200958 4.344731 3.116341 4.548524 6.053428 6.195917 5.115479 2.659888 6.355347 7.048060 6.988922 6.259237 5.877039 6.543699 6.603861 5.366239 4.471833 3.279906 5.395404 3.270800 5.390497 6.360282 4.473453 6.352576 4.943791 2.308323 2.666191 3.674080 3.963285 3.970658 4.565428 1.096413 1.770354 1.766082 0.000000 4.562448 5.961716 6.787252 6.479084 5.221566 4.131405 6.576530 7.856161 7.377621 5.309753 2.838093 6.747473 7.077858 7.471693 7.031096 5.416884 6.285041 5.799122 4.602677 4.376324 3.040916 5.100606 2.454336 4.789857 6.160437 3.608095 5.698691 3.870310 3.990325 1.456657 5.439269 5.512034 6.191942 6.000595 3.699898 4.692038 3.774509 3.000688 0.000000 5.467807 6.853796 7.602882 7.183385 5.870249 4.910594 7.506839 8.679855 8.017864 5.727387 3.568272 7.140602 7.324809 7.876022 7.527037 5.608503 6.509821 5.815152 4.756212 4.755967 3.565699 5.324657 2.877765 4.910710 6.348902 3.757197 5.723816 3.888841 4.968289 2.124340 6.377828 6.413802 7.194125 6.846652 4.793895 5.794987 4.817580 4.099472 1.103511 0.000000 4.848627 6.231453 7.220121 7.098435 5.936609 4.712972 6.689496 8.253699 8.062020 6.216392 3.566842 7.662137 8.064288 8.356574 7.884572 6.372516 7.180036 6.827562 5.528047 5.332640 3.956222 6.080718 3.342737 5.719966 7.151241 4.465540 6.599686 4.587028 3.915318 2.082166 5.169920 5.037460 5.923449 5.821918 3.441600 4.457650 3.201897 2.933085 1.092341 1.782741 0.000000 3.706211 5.089984 5.914218 5.650081 4.440719 3.307408 5.722003 6.976495 6.573366 4.669292 2.111378 6.170914 6.591296 6.783045 6.534811 4.675527 5.444705 5.195930 3.795279 4.008490 2.714635 4.977964 2.678101 4.967954 5.986248 3.991391 5.970366 4.496875 3.254310 2.103227 4.722294 4.922655 5.534960 5.156759 3.386169 4.410023 3.646144 2.857021 1.085937 1.793733 1.753875 0.000000 5.924670 7.239718 7.948511 7.538528 6.290537 5.392369 7.873600 8.990403 8.340268 6.202988 4.174083 7.365077 7.584916 8.291799 7.359723 6.728971 7.725809 6.944290 6.198150 4.870082 3.727896 5.047353 2.428358 4.197129 6.096672 2.817279 4.816093 2.477279 5.458718 1.444364 6.909365 6.962459 7.389559 7.698476 4.470782 5.117923 4.485562 3.496203 2.413537 2.759121 2.594841 3.349451 0.000000 6.092356 7.412028 8.275792 8.035965 6.853496 5.799837 7.915241 9.295842 8.914486 6.958079 4.647267 8.187816 8.492376 9.064083 8.172048 7.459923 8.403800 7.768756 6.840590 5.725680 4.478840 6.040798 3.322962 5.261803 7.102347 3.888652 5.897812 3.556322 5.340586 2.067560 6.633047 6.524316 7.115663 7.481646 4.231063 4.897378 3.985861 3.424848 2.573058 3.014359 2.272265 3.535585 1.092224 0.000000 6.776658 8.116075 8.771907 8.259120 6.946001 6.131150 8.794459 9.833532 9.010747 6.657975 4.824637 7.793303 7.871986 8.745059 7.870092 7.022183 8.060605 7.083138 6.476464 5.269658 4.240285 5.271601 2.867925 4.268374 6.281734 2.918303 4.737404 2.309017 6.346431 2.139847 7.813694 7.839939 8.367127 8.541500 5.487365 6.190931 5.466398 4.526887 2.801952 2.698367 3.083008 3.814573 1.104901 1.775262 0.000000 6.188183 7.409197 8.025644 7.584082 6.399834 5.624224 8.056620 9.028972 8.325257 6.294584 4.541663 7.295140 7.511657 8.270928 7.137188 7.033518 8.036127 7.234738 6.650881 4.902324 3.929885 4.896996 2.648504 3.953778 5.886193 2.696650 4.450966 2.254413 5.865468 2.093970 7.309390 7.431943 7.646541 8.156765 4.711301 5.146489 4.823851 3.691085 3.353712 3.783189 3.551330 4.162896 1.092091 1.766422 1.783385 0.000000 2.341858 3.513011 4.699818 5.016983 4.297182 2.957905 3.782417 5.612909 6.076947 5.234570 2.775390 6.672355 7.400723 6.998508 6.956129 5.349719 5.732308 6.221107 4.538481 5.155480 4.053654 6.417361 4.542816 6.741448 7.309596 5.940549 7.809875 6.565969 1.242929 4.022698 2.354752 2.654612 3.300592 2.724591 2.363586 3.294938 2.682860 2.724692 3.290024 4.127091 3.230040 2.446595 5.191079 5.067683 5.929182 5.806339 0.000000 0.3541514 0.2933320 0.1774798 1 -893.940985889 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.58D-14 1.00D-09 XBig12= 1.40D+02 2.99D+00. AX will form 46 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.58D-14 1.00D-09 XBig12= 1.27D+01 3.97D-01. 141 vectors produced by pass 2 Test12= 4.58D-14 1.00D-09 XBig12= 3.60D-01 5.29D-02. 141 vectors produced by pass 3 Test12= 4.58D-14 1.00D-09 XBig12= 4.18D-03 4.90D-03. 141 vectors produced by pass 4 Test12= 4.58D-14 1.00D-09 XBig12= 3.83D-05 4.16D-04. 141 vectors produced by pass 5 Test12= 4.58D-14 1.00D-09 XBig12= 2.55D-07 2.44D-05. 137 vectors produced by pass 6 Test12= 4.58D-14 1.00D-09 XBig12= 1.68D-09 1.95D-06. 59 vectors produced by pass 7 Test12= 4.58D-14 1.00D-09 XBig12= 1.01D-11 1.60D-07. 3 vectors produced by pass 8 Test12= 4.58D-14 1.00D-09 XBig12= 5.92D-14 1.78D-08. 3 vectors produced by pass 9 Test12= 4.58D-14 1.00D-09 XBig12= 3.45D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1048 with 144 vectors. Isotropic polarizability for W= 0.000000 305.30 Bohr**3. 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350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 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 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 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|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10461 0.88459 0.23822 0.21622 0.16524 0.76633 0.54568 0.50637 0.41421 0.50452 0.19967 0.22102 0.27309 -0.04438 -0.12892 -0.05782 -0.05892 0.00677 0.01032 0.00970 0.01953 0.01161 1.10443 0.88470 0.23723 0.21601 0.18306 0.75366 0.52833 0.49982 0.45114 0.46108 0.17864 0.27347 0.36045 -0.13403 -0.14313 0.13527 0.01157 0.00457 0.01216 0.00719 0.01708 0.01903 1.10439 0.88471 0.22780 0.22518 0.18686 0.75170 0.51309 0.51245 0.45873 0.43677 0.24364 0.21076 0.33601 0.38096 0.05095 0.15192 0.04271 0.00796 0.00742 0.01003 0.02013 0.01412 1.10436 0.88472 0.22949 0.22276 0.18985 0.74909 0.51696 0.50711 0.46543 0.45785 0.20614 0.25916 0.34278 -0.12777 0.10024 0.13487 0.05547 0.00749 0.01104 0.00671 0.01386 0.01963 1.10438 0.88476 0.23704 0.21437 0.18673 0.75039 0.52919 0.50142 0.46528 0.37889 0.18980 0.17453 0.34364 -0.36129 -0.12214 -0.06838 0.03309 0.00604 0.01454 0.00876 0.01674 0.02177 1.10460 0.88455 0.17877 0.23914 0.20001 0.76068 0.44306 0.53345 0.48830 0.45591 0.02361 0.22949 0.31661 0.04659 0.13454 0.02329 -0.08531 0.01188 0.02304 0.01110 0.03457 0.03400 0.27453 0.48791 0.07413 -0.01565 0.00470 0.01207 0.00803 0.27350 0.50168 0.05310 -0.05472 0.01315 0.00501 0.00638 0.27425 0.49716 0.07835 -0.00453 0.00918 0.00975 0.00683 1.10445 0.88498 0.20669 0.20673 0.20587 0.72661 0.50584 0.51028 0.50906 0.52737 0.28218 0.25831 0.28229 -0.33719 0.07942 0.14814 0.06058 0.01229 0.01964 0.01966 0.01609 0.01630 1.08448 0.90860 0.30358 0.35756 0.31334 0.98820 0.66038 0.74557 0.67536 0.85936 0.44853 0.56671 0.46452 -0.09099 -0.10124 -0.07711 -0.08923 0.00401 0.00250 0.00333 0.00390 0.00195 1.10427 0.88494 0.21388 0.21533 0.21658 0.73403 0.50622 0.50920 0.51031 0.48708 0.29536 0.32746 0.32677 0.11363 -0.06576 0.03887 -0.02984 0.00454 0.01330 0.01044 0.00791 0.00896 0.27304 0.48125 0.07310 -0.00310 0.00593 0.01074 0.00596 0.27289 0.47904 0.06899 -0.00544 0.00923 0.00555 0.00792 0.27167 0.47428 0.03754 0.00324 0.00553 0.00699 0.00915 1.10433 0.88483 0.21791 0.21227 0.21106 0.73879 0.51354 0.50204 0.50201 0.47329 0.33826 0.30498 0.28158 0.30418 0.04934 0.05177 0.04577 0.00482 0.01450 0.00991 0.00659 0.00924 0.27193 0.48108 0.05277 -0.00413 0.00907 0.00499 0.00784 0.27211 0.48331 0.05964 -0.00277 0.00608 0.01027 0.00547 0.27181 0.47252 0.04004 -0.00397 0.00895 0.00672 0.00667 1.10440 0.88473 0.20982 0.20716 0.21986 0.75307 0.49761 0.48873 0.50803 0.37796 0.24801 0.23521 0.22496 -0.04767 -0.09282 -0.30156 0.04605 0.01473 0.01687 0.01227 0.01222 0.01249 1.10451 0.88466 0.22541 0.21078 0.18887 0.75653 0.51973 0.49955 0.46348 0.43122 0.22358 0.22182 0.08317 0.00828 -0.00407 -0.08944 0.12029 0.02980 0.02258 0.02568 0.02162 0.01747 1.10435 0.88471 0.21987 0.20471 0.21850 0.74848 0.50483 0.48381 0.50346 0.46313 0.23991 0.31751 0.23778 -0.33565 0.10439 0.04139 0.06935 0.01458 0.01347 0.01048 0.00768 0.01241 1.10447 0.88477 0.21206 0.19358 0.22309 0.75725 0.50143 0.47437 0.51689 0.37742 0.15183 0.15430 0.25546 -0.05940 0.04579 0.10888 -0.10574 0.01579 0.01781 0.01581 0.02896 0.01762 1.10438 0.88473 0.22127 0.20560 0.21388 0.75141 0.50711 0.48617 0.49505 0.43012 0.21870 0.28308 0.28697 0.31374 0.10257 -0.00050 0.07454 0.01121 0.01232 0.01112 0.01370 0.01203 0.27383 0.49465 0.07013 -0.00736 0.00909 0.01071 0.00607 1.10434 0.88471 0.21630 0.20843 0.21937 0.74687 0.50017 0.48985 0.50523 0.45982 0.28604 0.28750 0.25880 0.19540 0.11491 -0.09507 0.07332 0.01156 0.01298 0.01122 0.01129 0.00886 0.27314 0.49924 0.04027 -0.06058 0.00526 0.00759 0.01189 0.27385 0.48958 0.06158 -0.00626 0.01218 0.00600 0.00773 1.13189 0.85533 0.16089 0.16070 0.16540 0.58752 0.37133 0.37001 0.37774 0.12900 0.12905 0.11932 0.12274 0.21360 -0.01235 -0.00753 0.04134 0.01928 0.02245 0.02779 0.01092 0.03113 1.09530 0.89606 0.27440 0.28917 0.23278 0.83604 0.62288 0.64607 0.55582 0.68933 0.43252 0.48842 0.30855 -0.39719 -0.14062 -0.02466 -0.10496 0.00780 0.00964 0.00624 0.00597 0.00519 1.10438 0.88489 0.20583 0.21572 0.21372 0.73371 0.48552 0.50767 0.50291 0.51950 0.36107 0.39223 0.36757 0.03028 0.01823 -0.00735 -0.00860 0.00738 0.00746 0.00631 0.00132 0.01308 0.27114 0.49049 0.10599 -0.01398 0.00897 0.00840 0.00610 0.27088 0.49121 0.11576 -0.00443 0.00868 0.00765 0.00703 0.27128 0.48828 0.11539 -0.01281 0.00622 0.00715 0.00991 1.10437 0.88488 0.20542 0.20884 0.22134 0.73410 0.48515 0.49344 0.52049 0.51244 0.34503 0.36315 0.39824 0.08290 0.02999 0.01276 0.00394 0.00471 0.00758 0.00912 0.00095 0.01283 0.27081 0.49194 0.11652 -0.00542 0.00876 0.00710 0.00742 0.27095 0.49469 0.11965 0.00952 0.00870 0.00809 0.00653 0.27128 0.47034 0.09968 -0.03851 0.00642 0.00962 0.00893 1.10436 0.88487 0.22358 0.22278 0.19039 0.73790 0.52684 0.52525 0.47018 0.50215 0.36133 0.33878 0.18125 0.03813 -0.00833 0.03754 -0.03499 0.01877 0.01692 0.01021 0.00595 0.01302 0.27231 0.48991 0.07927 -0.01011 0.00894 0.00823 0.00333 0.27362 0.48283 0.06747 -0.01079 0.00583 0.01176 0.00377 0.27055 0.44340 0.05705 0.03841 0.01241 0.00523 0.00722 1.10436 0.88492 0.20568 0.21793 0.21315 0.73806 0.49744 0.51660 0.50763 0.48256 0.26381 0.33522 0.27815 0.08928 0.00373 0.01395 -0.02021 0.01340 0.01581 0.00965 0.01175 0.01714 0.27336 0.48026 0.05258 0.00093 0.00524 0.01113 0.00507 0.27194 0.48484 0.08120 -0.00003 0.00915 0.00750 0.00407 0.27343 0.47784 0.05606 0.00851 0.00538 0.00490 0.01128 0.26085 0.53281 0.39505 -0.03820 0.00475 0.00302 0.00298 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 43 44 45 46 47 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 C H H H C H H H H 0.192333 -0.061714 -0.778302 -0.357251 0.490440 -0.091876 0.154274 0.201907 0.129012 -0.245582 -0.033324 -0.433477 0.153070 0.161794 0.191589 -0.781011 0.176439 0.165897 0.197255 0.367878 0.034488 -0.069151 0.107568 -0.639185 0.142884 -0.511889 0.223187 0.155340 -0.027542 0.265242 -0.562842 0.122875 0.103230 0.114577 -0.641666 0.102850 0.081868 0.172248 -0.366880 0.148116 0.165514 0.165731 -0.399994 0.171417 0.141336 0.162590 -0.161267 -1.00000 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 39 43 C C C C C C C O C C C C C C C C B N C C C C 0.192333 0.092560 -0.576395 -0.228239 0.490440 -0.091876 -0.245582 -0.033324 0.072976 -0.241420 0.367878 0.034488 0.073733 0.107568 -0.415998 -0.356549 -0.188809 0.265242 -0.222159 -0.284699 0.112481 0.075349 -1.00000 333.215 29.360 309.875 36.835 -55.633 272.822 303.277 22.759 283.546 18.180 -38.502 262.040 -0.0004 -0.0003 0.0004 1.8454 15.7230 22.2861 44.9607 55.7301 70.1015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6916 55.2710 69.9145 116.8363 118.5554 147.7811 154.8027 166.2421 185.8249 195.8496 238.3271 254.6624 257.9739 272.0573 279.6522 285.9961 290.9099 306.2324 310.4191 318.9226 320.7791 349.0457 358.5416 379.4098 383.9922 391.1845 417.1691 447.6932 471.0942 502.1281 520.2092 552.8651 563.8717 580.6567 587.5057 597.9206 617.1656 652.9559 687.8028 703.7154 748.7170 756.8458 760.5476 770.2965 792.9600 805.5003 814.2093 820.2051 848.4090 877.9538 893.6827 896.6371 906.3003 925.6186 943.9531 963.6902 975.6007 976.7958 993.9127 1016.2436 1027.7682 1036.5979 1095.7994 1101.1699 1114.5271 1122.6121 1133.1817 1138.4541 1161.8028 1168.5753 1180.4533 1188.1794 1192.9234 1204.0560 1222.4568 1242.5947 1256.0866 1282.1436 1286.6341 1290.6665 1294.2404 1312.9661 1318.8315 1336.6608 1349.8935 1390.8337 1395.4569 1417.8054 1451.5858 1455.2448 1470.4185 1481.1513 1483.0719 1484.8676 1489.4393 1490.0162 1494.1736 1501.5125 1505.3310 1510.8720 1512.2542 1515.4752 1518.3933 1525.6383 1530.6888 1550.7167 1632.1612 1649.2811 1653.1798 1673.2237 2253.4242 2938.2471 2952.5499 2964.2618 2978.1264 3017.7269 3030.0513 3032.3686 3041.1601 3049.2020 3079.6346 3082.5540 3106.4612 3108.7163 3122.6469 3127.8048 3127.9909 3130.4213 3160.8981 3182.7732 3183.0030 3193.9753 3204.3669 3216.6345 3222.0123 3.9030 3.6589 3.4498 3.0637 2.6373 3.4963 3.0156 2.8698 3.3248 3.5525 2.1570 1.4095 1.6669 1.8468 1.4252 2.0762 2.3251 1.6015 1.2587 2.4572 1.4975 2.7370 2.1058 2.4388 2.5168 2.2546 2.6736 4.3192 3.4313 3.3438 4.2468 3.8506 3.7478 3.8145 3.6403 4.2641 4.0111 4.4095 5.7921 3.6758 1.8211 1.4389 1.4194 1.4668 1.5048 2.9579 3.9922 4.1691 4.9759 3.0568 1.4417 4.2257 1.5200 1.6733 1.7895 1.8501 1.3574 1.8513 1.3788 1.7900 1.3318 2.2423 1.4397 1.7363 2.5164 1.8508 1.3702 1.7224 1.6118 2.3024 1.5210 2.6518 1.4197 1.4380 2.2432 2.2492 2.4508 1.3945 2.9918 3.7262 2.0170 1.2585 2.3090 5.5649 6.4406 2.6550 1.2829 1.2586 2.1039 1.3533 1.0956 1.1616 1.1100 1.0740 1.1134 1.0850 1.0574 1.5587 1.1531 1.4213 1.3651 1.1750 1.3490 1.1392 1.2262 1.7860 5.4409 7.3696 6.0403 7.7936 1.0791 1.0596 1.0602 1.0392 1.0414 1.0953 1.0354 1.0948 1.0965 1.0360 1.0726 1.0936 1.1028 1.0794 1.1012 1.1037 1.1023 1.1022 1.0856 1.0918 1.0877 1.0965 1.0927 1.0903 1.0943 0.0046 0.0066 0.0099 0.0246 0.0218 0.0450 0.0426 0.0467 0.0676 0.0803 0.0722 0.0539 0.0654 0.0805 0.0657 0.1001 0.1159 0.0885 0.0715 0.1473 0.0908 0.1965 0.1595 0.2068 0.2187 0.2033 0.2741 0.5101 0.4487 0.4967 0.6771 0.6935 0.7021 0.7578 0.7403 0.8982 0.9002 1.1077 1.6144 1.0725 0.6015 0.4856 0.4837 0.5128 0.5575 1.1308 1.5593 1.6525 2.1102 1.3882 0.6784 2.0016 0.7356 0.8447 0.9395 1.0123 0.7612 1.0407 0.8025 1.0892 0.8288 1.4196 1.0185 1.2405 1.8416 1.3742 1.0366 1.3153 1.2818 1.8525 1.2488 2.2058 1.1904 1.2283 1.9750 2.0462 2.2783 1.3507 2.9181 3.6571 1.9906 1.2782 2.3662 5.8580 6.9148 3.0259 1.4719 1.4906 2.6119 1.6886 1.3957 1.5015 1.4384 1.3952 1.4553 1.4192 1.3909 2.0705 1.5395 1.9116 1.8394 1.5900 1.8324 1.5623 1.6927 2.5305 8.5397 11.8109 9.7264 12.8557 3.2284 5.3899 5.4453 5.3801 5.4421 5.8770 5.6008 5.9310 5.9750 5.6754 5.9933 6.1226 6.2701 6.1458 6.3263 6.3620 6.3546 6.3638 6.3905 6.5162 6.4930 6.5906 6.6105 6.6467 6.6930 0.5398 0.6872 2.0091 0.6463 4.0007 1.0532 0.8093 1.4032 2.8277 1.9398 3.1869 1.1878 0.4042 2.4405 0.9896 2.4257 2.0762 0.1669 0.3484 0.5728 4.9446 2.3066 0.1670 1.8666 0.7860 0.2672 1.7784 6.5781 0.2684 1.5303 0.1162 3.7156 1.5491 0.9260 4.0518 5.1710 1.4315 2.2503 2.1382 0.0141 3.7309 52.0721 10.2665 63.3071 1.3616 4.3935 8.3237 9.6395 6.1616 2.3325 1.5881 35.4664 6.4509 2.1269 2.7997 10.6604 0.3071 7.0465 0.9311 13.3072 1.8283 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