Gaussian 16 30-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,15.2/rA:39nC3HC3NN2NCHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;s6;/rC:1.999,.3276,-.1273;1.1044,.6379,.3844;3.251,.0027,.3449;2.0372,.1731,-1.4731;3.2091,-.2088,-1.8913;3.9152,-.3198,-.802;.9521,.3828,-2.4318;.5472,1.3828,-2.2906;1.3705,.28,-3.4293;.1827,-.3685,-2.2628;4.7406,-1.3621,2.1778;3.5707,1.0708,2.8343;4.7455,-1.6071,3.7045;3.7325,.6191,4.3012;4.8934,-.3412,4.5429;5.5429,-2.3208,3.9422;3.8042,-2.0977,3.983;3.8348,1.5084,4.9337;2.8047,.1246,4.6156;4.9236,-.6102,5.602;5.8494,.1511,4.3334;3.8374,-.1081,1.8244;4.6852,2.0966,2.4717;4.6283,2.4175,1.426;4.55,2.9872,3.0939;5.6915,1.7168,2.6554;2.2185,1.785,2.6865;1.3769,1.0959,2.8106;2.124,2.5513,3.4626;2.1212,2.2955,1.7243;4.2613,-2.653,1.4859;3.2091,-2.8626,1.7019;4.3793,-2.626,.3989;4.8459,-3.5039,1.8494;6.1912,-1.0649,1.7159;6.8012,-1.9595,1.8762;6.2766,-.8128,.653;6.6494,-.2465,2.2729;4.8782,-.617,-.8965; NProcShared=9 Mem=20GB OldChk=E:\Documents\Gaussian\TriazoleFLP\QHBcycloMe2\H+\QHBcycloMe2-H+.chk Chk=QHBcycloMe2-H+_p.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBcycloMe2-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcycloMe2-H+_p.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00123 0.00213 0.00314 0.00386 0.00477 0.00592 0.00837 0.00938 0.01024 0.01321 0.01431 0.01673 0.02170 0.02316 0.02389 0.03087 0.03722 0.03852 0.03895 0.03985 0.04360 0.04416 0.04491 0.04548 0.04582 0.04596 0.04647 0.04722 0.04879 0.05128 0.05381 0.05437 0.05510 0.05706 0.06028 0.06058 0.06362 0.06497 0.07253 0.07492 0.08233 0.08744 0.09941 0.10619 0.10701 0.11371 0.11427 0.11540 0.12038 0.12198 0.12426 0.13555 0.13621 0.13810 0.14099 0.14214 0.14577 0.14912 0.15051 0.15303 0.15457 0.15786 0.16933 0.17089 0.18517 0.19102 0.20063 0.20230 0.20431 0.24365 0.24652 0.26572 0.26932 0.26963 0.27175 0.28034 0.28210 0.28790 0.29521 0.31120 0.32720 0.32856 0.33361 0.33400 0.33451 0.33486 0.33501 0.33548 0.33569 0.33667 0.33806 0.33895 0.33981 0.34076 0.34153 0.34341 0.34499 0.34801 0.35219 0.35416 0.35770 0.36080 0.38004 0.39533 0.39770 0.42819 0.47017 0.49422 0.50821 0.60770 -2.00837687e-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 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 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 2.03396 2.60248 2.56118 2.57689 3.01484 2.45958 2.76434 2.46219 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0.00013 0.00014 0.00013 0.00012 0.00014 0.00014 0.00014 0.00015 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 2.03397 2.60249 2.56119 2.57688 3.01487 2.45957 2.76431 2.46219 1.91255 2.05672 2.05316 2.05645 2.92215 2.99650 2.91203 2.93195 2.91688 2.97618 2.94311 2.90322 2.88330 2.07169 2.07377 2.88367 2.07159 2.07372 2.06584 2.07007 2.06935 2.06901 2.06195 2.06892 2.06870 2.06680 2.06811 2.06669 2.06864 2.06845 2.07072 2.06121 2.29343 2.12722 1.86245 1.78284 2.30440 2.19313 1.95860 2.23035 2.09419 1.81739 2.00330 2.22822 2.05163 1.90045 1.87952 1.89808 1.92747 1.93022 1.92696 1.92640 1.88773 1.89660 1.96791 1.89009 1.89377 1.95169 1.91638 1.89633 1.79663 2.02196 1.87566 1.99490 1.89480 1.89612 1.92857 1.89112 1.85280 1.99805 1.89705 1.89222 1.92631 1.89082 1.85367 1.94055 1.90711 1.93073 1.90646 1.92963 1.84680 2.06113 2.07330 2.14638 1.95809 1.89093 1.97404 1.87398 1.88676 1.87580 1.95369 1.91062 1.96031 1.86798 1.90280 1.86404 1.95079 1.97384 1.91264 1.88077 1.87402 1.86729 1.89760 1.99089 1.96401 1.86195 1.87950 1.86427 3.12650 0.06438 -0.00051 -3.06263 -3.13995 0.01262 -0.01124 3.14133 0.01235 -3.13900 3.08131 -0.07004 2.35234 -0.86114 -0.69359 2.37611 0.01812 -3.13348 1.04254 3.13284 -1.06198 -2.08733 0.00298 2.09134 -0.01906 3.13125 -0.75592 -2.91743 1.35811 -2.91629 1.20538 -0.80226 1.31429 -0.84723 -2.85487 -2.75022 0.46649 -0.63693 2.57977 1.45879 -1.60769 1.17107 -2.98581 -0.90426 -0.96410 1.16221 -3.03942 -3.05770 -0.93139 1.15016 1.14764 -3.06025 -0.93286 -3.04261 -0.96731 1.16008 -0.90112 1.17417 -2.98162 0.69320 2.85572 -1.41968 -1.28969 0.87282 2.88061 2.94669 -1.17398 0.83381 2.77856 -0.43865 -1.44861 1.61737 0.59292 -2.62429 3.10829 -1.10922 0.96840 1.02755 3.09323 -1.11234 -1.11522 0.95045 3.02807 -1.18405 0.88424 2.95175 1.02965 3.09795 -1.11773 3.02652 -1.18837 0.87914 1.06835 -3.10916 -1.08275 -3.07154 -0.96586 1.06055 -1.04843 1.05724 3.08365 -1.02779 -3.13385 1.12393 3.10859 1.00253 -1.02287 1.08585 -1.02020 -3.04561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001054 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.004172e-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 1 1 1 3 3 4 4 5 6 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 39 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0763 1.3772 1.3553 1.3636 1.5954 1.3016 1.4628 1.3029 1.0121 1.0884 1.0865 1.0883 1.5463 1.5857 1.541 1.5515 1.5435 1.5749 1.5574 1.5363 1.5258 1.0963 1.0974 1.526 1.0962 1.0974 1.0932 1.0954 1.0951 1.0949 1.0911 1.0948 1.0947 1.0937 1.0944 1.0936 1.0947 1.0946 1.0958 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 39 39 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.4029 121.8802 106.7116 102.1485 132.0271 125.662 112.2185 127.7908 119.9877 104.1295 114.7803 127.6693 117.5481 108.8879 107.688 108.7537 110.436 110.5977 110.4003 110.3738 108.1575 108.6683 112.7571 108.2906 108.5056 111.8228 109.8011 108.6521 102.9402 115.8507 107.4655 114.2989 108.5641 108.6398 110.4989 108.354 106.1576 114.4795 108.6931 108.4166 110.3692 108.3359 106.2068 111.1857 109.2695 110.6211 109.2323 110.5603 105.8142 118.0923 118.7924 122.979 112.1892 108.3432 113.1046 107.3711 108.104 107.4744 111.9393 109.4706 112.3164 107.0273 109.0223 106.8012 111.773 113.0962 109.5845 107.7586 107.3732 106.9867 108.7254 114.0685 112.5302 106.6832 107.6866 106.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 22 22 1 1 6 6 1 7 1 1 1 5 5 5 4 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 39 5 39 11 12 11 12 6 6 8 9 10 8 9 10 3 39 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 179.1275 3.6888 -0.0248 -175.4635 -179.9004 0.728 -0.6492 179.9792 0.7057 -179.8609 176.536 -4.0305 134.7919 -49.3242 -39.717 136.1669 1.0421 -179.5312 59.7033 179.4691 -60.8832 -119.6251 0.1407 119.7884 -1.093 179.4128 -43.3124 -167.1574 77.813 -167.0964 69.0587 -45.9709 75.2977 -48.5473 -163.5769 -157.57 26.7304 -36.4873 147.8131 83.5896 -92.11 67.096 -171.0744 -51.8105 -55.2406 66.589 -174.1471 -175.1937 -53.364 65.8999 65.7543 -175.3382 -53.4494 -174.3312 -55.4236 66.4652 -51.6301 67.2774 -170.8337 39.7178 163.6211 -81.3412 -73.8949 50.0083 165.0461 168.8336 -67.2632 47.7746 159.1942 -25.1348 -83.0036 92.6674 33.9662 -150.3628 178.084 -63.5611 55.4771 58.8669 177.2218 -63.74 -63.9057 54.4492 173.4874 -67.8433 50.6622 169.1207 58.9919 177.4974 -64.044 173.4047 -68.0898 50.3687 61.213 -178.1404 -62.0361 -175.9861 -55.3395 60.7648 -60.0703 60.5764 176.6807 -58.8884 -179.557 64.3955 178.1082 57.4397 -58.6078 62.215 -58.4535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0.000000 1.076247 0.000000 1.377019 2.238933 0.000000 1.355123 2.129827 2.192591 0.000000 2.205400 3.213297 2.246571 1.301614 0.000000 2.132234 3.197701 1.364023 2.054375 1.302901 0.000000 2.531676 2.831789 3.624806 1.463005 2.394996 3.453960 0.000000 2.810876 2.832165 4.020116 2.086093 3.127058 4.056928 1.088070 0.000000 3.361558 3.839645 4.225817 2.069439 2.446365 3.706483 1.086556 1.786210 0.000000 2.888481 2.978215 4.043771 2.087078 3.053247 4.008474 1.088550 1.789005 1.786611 0.000000 3.960461 4.520842 2.727847 4.795235 4.498122 3.262939 6.216535 6.714618 6.744863 6.440505 0.000000 3.434208 3.503113 2.727637 4.659480 4.909102 3.908312 5.921273 5.958495 6.685675 6.287265 2.778256 0.000000 5.096042 5.414864 4.013998 6.108337 5.969002 4.759749 7.483551 7.906161 8.114354 7.613259 1.546269 3.051033 0.000000 4.764641 4.716802 4.032874 6.034494 6.269490 5.192068 7.288276 7.360815 8.090368 7.527377 3.074126 1.543433 2.517565 0.000000 5.534943 5.710305 4.520910 6.679367 6.652286 5.433674 8.043827 8.279998 8.737934 8.276922 2.580519 2.581213 1.525482 1.525873 0.000000 6.011185 6.411838 4.857158 6.916267 6.628473 5.400053 8.307338 8.804645 8.860658 8.428781 2.162374 4.076768 1.096195 3.471210 2.168255 0.000000 5.102562 5.265229 4.237221 6.168328 6.199189 5.105874 7.445606 7.879160 8.155895 7.423974 2.162623 3.378448 1.097437 2.736288 2.141242 1.753418 0.000000 5.511701 5.376709 4.864711 6.786867 7.065527 6.020595 7.989198 7.938228 8.804633 8.285511 4.081150 2.160790 3.470891 1.096162 2.166735 4.308587 3.729506 0.000000 4.815217 4.588904 4.295755 6.137108 6.528035 5.548131 7.291430 7.374037 8.173245 7.377705 3.449799 2.157669 2.756019 1.097309 2.141203 3.732430 2.517502 1.754216 0.000000 6.500661 6.585412 5.550750 7.681293 7.697454 6.489437 9.016691 9.242265 9.745844 9.186367 3.510586 3.509537 2.150816 2.149923 1.093208 2.462637 2.467145 2.474072 2.450020 0.000000 5.895309 6.192397 4.762513 6.946099 6.771077 5.507708 8.354877 8.573668 8.963022 8.711485 2.857595 2.878437 2.169191 2.168245 1.095565 2.521399 3.059878 2.502251 3.057822 1.745336 0.000000 2.716383 3.177898 1.595296 3.767357 3.769767 2.636038 5.165309 5.475539 5.816947 5.488978 1.585293 1.575097 2.570324 2.583510 2.925692 3.505678 2.935879 3.504492 2.985267 3.962666 3.226530 0.000000 4.135198 4.393875 3.311231 5.125691 5.150677 4.141096 6.396604 6.349184 7.007742 6.983085 3.471585 1.557446 3.903946 2.537305 3.205641 4.734054 4.544503 2.670352 3.467212 4.145219 2.933599 2.449197 0.000000 3.700490 4.082780 2.982727 4.489485 4.462748 3.600710 5.704050 5.615958 6.225396 6.413360 3.855288 2.217017 4.626333 3.507678 4.170847 5.442367 5.254037 3.709490 4.330918 5.166615 3.883365 2.676395 1.095320 0.000000 4.894666 4.973198 4.260473 5.923748 6.071670 5.149499 7.089490 6.898557 7.745344 7.682950 4.448836 2.167719 4.638845 2.781046 3.646376 5.466297 5.215696 2.466444 3.681925 4.401369 3.356775 3.420645 1.094833 1.764269 0.000000 4.827887 5.230953 3.772607 5.725519 5.526584 4.388227 7.079605 7.144168 7.599939 7.673564 3.257601 2.224212 3.611637 2.784195 2.904336 4.240293 4.458167 2.946491 3.835562 3.832429 2.300400 2.731101 1.091213 1.770035 1.763324 0.000000 3.176483 2.803012 3.118637 4.464679 5.090504 4.413493 5.455907 5.265670 6.355097 5.768660 4.064987 1.536342 4.350697 2.501732 3.888675 5.430090 4.389884 2.781848 2.611946 4.642732 4.308679 2.635916 2.495512 2.792091 2.654636 3.473819 0.000000 3.099807 2.484087 3.284370 4.431431 5.212229 4.636621 5.307714 5.176283 6.293030 5.413856 4.213826 2.194053 4.410479 2.827992 4.175054 5.505364 4.179120 3.273933 2.497994 4.825083 4.818069 2.911370 3.472862 3.772943 3.704854 4.361813 1.094822 0.000000 4.224674 3.765087 4.181539 5.479405 6.120433 5.444095 6.388980 6.078758 7.295496 6.713660 4.879734 2.163208 4.921690 2.650257 4.147648 5.971255 4.970643 2.485645 2.771628 4.733942 4.516310 3.562560 2.783524 3.230578 2.492245 3.751653 1.094696 1.761113 0.000000 2.704837 2.361523 2.904492 3.838603 4.530780 4.054703 4.722107 4.408006 5.584396 5.172161 4.521592 2.198367 5.102775 3.470847 4.751979 6.159287 5.218665 3.722358 3.679639 5.597608 5.030358 2.955103 2.678067 2.527687 2.872867 3.734838 1.093544 1.781320 1.756963 0.000000 4.074852 4.691373 3.061902 4.657145 4.299570 3.286003 5.959412 6.659147 6.412305 5.992177 1.541029 4.020150 2.500119 4.348772 3.884413 2.790374 2.598660 5.420967 4.430792 4.642627 4.300368 2.602001 4.869246 5.084075 5.872024 4.744263 5.030932 4.912054 5.963188 5.396667 0.000000 3.871408 4.291726 3.170678 4.546377 4.466946 3.637845 5.719612 6.407002 6.291688 5.576602 2.196182 4.109059 2.819031 4.376259 4.155057 3.280034 2.478400 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28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 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-0.36848 0.03121 0.08749 0.16509 0.01664 0.01210 0.01350 0.01098 0.01401 1.10437 0.88506 0.19800 0.21437 0.21450 0.71977 0.48955 0.51889 0.51642 0.52074 0.29357 0.32747 0.30080 -0.55277 0.04695 0.06399 -0.01764 0.01551 0.01150 0.01475 0.01150 0.01475 1.10435 0.88494 0.21857 0.21275 0.20386 0.73427 0.51582 0.50820 0.49743 0.47839 0.37542 0.28369 0.18773 -0.06306 0.04573 -0.05996 0.00971 0.01687 0.00756 0.01251 0.00639 0.01593 1.10435 0.88494 0.21337 0.21721 0.20483 0.73404 0.51080 0.51517 0.49654 0.47570 0.29647 0.31020 0.22996 0.04703 -0.07098 0.01799 0.03605 0.01269 0.00815 0.01582 0.01041 0.01231 1.10430 0.88498 0.21310 0.20925 0.21716 0.73099 0.51064 0.50922 0.51336 0.48031 0.27965 0.22838 0.35693 0.15510 -0.07393 -0.01341 0.04326 0.01589 0.00439 0.01058 0.01176 0.01587 0.27330 0.47291 0.04700 -0.01250 0.00898 0.00778 0.00451 0.27355 0.47638 0.03875 -0.00544 0.01041 0.00592 0.00477 0.27335 0.47378 0.04642 -0.00782 0.00447 0.00981 0.00698 0.27361 0.47669 0.03913 0.00302 0.01010 0.00598 0.00498 0.27283 0.47957 0.02152 -0.04630 0.00465 0.00504 0.01232 0.27412 0.47965 0.05066 0.01799 0.01075 0.00630 0.00515 1.13295 0.85343 0.08748 0.18144 0.18015 0.66950 0.19759 0.36838 0.38935 0.33371 0.01334 0.00881 -0.00646 -0.19849 0.04673 0.21907 0.05074 0.03362 0.01640 0.02569 0.01675 0.01833 1.10432 0.88486 0.21392 0.20845 0.21826 0.73337 0.50790 0.49794 0.51359 0.51001 0.28520 0.32575 0.35314 0.25842 0.03886 -0.00173 0.03957 0.01175 0.00295 0.01044 0.01149 0.00879 0.27148 0.47995 0.03462 -0.02411 0.00472 0.00555 0.01185 0.26926 0.47175 0.02517 -0.01569 0.00466 0.01006 0.00745 0.27256 0.47548 0.04897 0.01151 0.01191 0.00589 0.00524 1.10429 0.88494 0.20975 0.21455 0.21865 0.73230 0.50123 0.50747 0.51339 0.50056 0.24847 0.33486 0.35956 0.15929 -0.03745 0.03101 -0.00852 0.00891 0.00395 0.01312 0.00747 0.01300 0.27206 0.48207 0.04174 0.00871 0.00939 0.00764 0.00496 0.27061 0.47208 0.03576 0.00103 0.00441 0.00867 0.00897 0.27294 0.47994 0.06874 0.00348 0.00467 0.00671 0.01099 1.10430 0.88493 0.21825 0.20936 0.21459 0.73338 0.51351 0.50053 0.50574 0.48889 0.34256 0.27567 0.30975 0.09141 0.01221 -0.00591 -0.01310 0.01538 0.00302 0.00641 0.01096 0.01053 0.27142 0.48358 0.03036 -0.01572 0.01203 0.00498 0.00507 0.27337 0.48856 0.05266 -0.00119 0.00510 0.00479 0.01268 0.27058 0.47358 0.03537 -0.00195 0.00706 0.00940 0.00555 1.10433 0.88484 0.20475 0.22231 0.21336 0.73473 0.49273 0.52148 0.50160 0.49326 0.26860 0.36254 0.31872 0.12701 0.03940 -0.01426 -0.03330 0.01280 0.00591 0.00634 0.00686 0.01408 0.26974 0.47121 0.02523 -0.01057 0.00685 0.01035 0.00486 0.27310 0.49916 0.06717 0.02865 0.00501 0.00573 0.01162 0.27232 0.47441 0.04458 -0.00286 0.00603 0.00967 0.00740 0.26123 0.37820 -0.11170 -0.04081 0.02278 0.01105 0.00474 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H H -0.685296 0.326432 -0.217959 0.348197 0.112050 -0.169480 -0.389660 0.236791 0.237782 0.237925 -0.302559 0.087959 -0.197105 -0.283012 -0.407775 0.198014 0.195660 0.192999 0.186500 0.250364 0.155375 0.361507 -0.737224 0.215942 0.227340 0.168441 -0.520805 0.173441 0.198471 0.152536 -0.432352 0.208288 0.164029 0.200401 -0.488075 0.222338 0.109559 0.188446 0.474512 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.455889 -0.453915 -0.440423 -0.417893 -0.405617 -0.072117 -0.045527 -0.006929 0.005074 0.008419 1.295244 1.355176 1.195952 1.433640 1.383011 1.772507 1.502703 0.224455 0.409362 0.368396 6.569790748471D+02 13.5015 0.3826 -0.5511 13.5182 -38.8464 -93.0408 -76.6184 -3.7067 10.0661 -1.1400 30.6555 -23.5389 -7.1165 -3.7067 10.0661 -1.1400 -784.7736 22.5768 -399.2677 -341.0176 -23.1438 -84.7650 -302.6289 13.4815 -130.2732 -0.9658 -7699.7645 -1112.2757 -3789.2589 97.1786 -1762.3017 277.2666 15.8644 -1856.0792 10.0203 -1633.2123 -1971.4843 -818.0440 -7.1268 -626.9429 100.7210 Gaussian 16 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 0 196.9595 AuxInfo=1/0/N:23,27,31,35,7,15,14,13,1,3,12,11,22,6,5,4/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,15.2/rA:39nC3HC3NN2NCHHHCCCCCHHHHHHBCHHHCHHHCHHHCHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s23;s23;s23;s12;s27;s27;s27;s11;s31;s31;s31;s11;s35;s35;s35;s6;/rC:1.9926,.3189,-.1287;1.0942,.6207,.3813;3.2471,.0048,.3449;2.0345,.1651,-1.4746;3.2104,-.2057,-1.8913;3.9158,-.3104,-.8009;.9519,.3777,-2.4352;.6189,1.4116,-2.3677;1.3446,.1696,-3.4266;.1364,-.3033,-2.1996;4.7391,-1.3605,2.1758;3.5699,1.0707,2.836;4.7459,-1.609,3.7021;3.7289,.6147,4.3021;4.8909,-.3445,4.5434;5.5469,-2.32,3.9363;3.8071,-2.104,3.9811;3.8288,1.5026,4.9373;2.8011,.1183,4.6133;4.9193,-.6167,5.6018;5.8467,.1492,4.3364;3.8329,-.1076,1.8246;4.6879,2.0941,2.4776;4.6319,2.4188,1.4333;4.5555,2.9824,3.1037;5.6932,1.7113,2.6602;2.221,1.7912,2.6891;1.3758,1.1061,2.8121;2.1293,2.5562,3.4668;2.1268,2.3045,1.728;4.2657,-2.652,1.4811;3.2166,-2.8711,1.7028;4.3771,-2.6198,.3937;4.8592,-3.4996,1.8385;6.1893,-1.0569,1.7156;6.7993,-1.9539,1.8614;6.2749,-.7869,.657;6.648,-.2479,2.2856;4.8805,-.6023,-.8937; QHBcycloMe2-H+ 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 1 1 1 3 3 4 4 5 6 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 39 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0763 1.3772 1.3553 1.3636 1.5954 1.3016 1.4628 1.3029 1.0121 1.0884 1.0865 1.0883 1.5463 1.5857 1.541 1.5515 1.5435 1.5749 1.5574 1.5363 1.5258 1.0963 1.0974 1.526 1.0962 1.0974 1.0932 1.0954 1.0951 1.0949 1.0911 1.0948 1.0947 1.0937 1.0944 1.0936 1.0947 1.0946 1.0958 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 39 39 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.4029 121.8802 106.7116 102.1485 132.0271 125.662 112.2185 127.7908 119.9877 104.1295 114.7803 127.6693 117.5481 108.8879 107.688 108.7537 110.436 110.5977 110.4003 110.3738 108.1575 108.6683 112.7571 108.2906 108.5056 111.8228 109.8011 108.6521 102.9402 115.8507 107.4655 114.2989 108.5641 108.6398 110.4989 108.354 106.1576 114.4795 108.6931 108.4166 110.3692 108.3359 106.2068 111.1857 109.2695 110.6211 109.2323 110.5603 105.8142 118.0923 118.7924 122.979 112.1892 108.3432 113.1046 107.3711 108.104 107.4744 111.9393 109.4706 112.3164 107.0273 109.0223 106.8012 111.773 113.0962 109.5845 107.7586 107.3732 106.9867 108.7254 114.0685 112.5302 106.6832 107.6866 106.8138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 22 22 1 1 6 6 1 7 1 1 1 5 5 5 4 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 39 5 39 11 12 11 12 6 6 8 9 10 8 9 10 3 39 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 179.1275 3.6888 -0.0248 -175.4635 -179.9004 0.728 -0.6492 179.9792 0.7057 -179.8609 176.536 -4.0305 134.7919 -49.3242 -39.717 136.1669 1.0421 -179.5312 59.7033 179.4691 -60.8832 -119.6251 0.1407 119.7884 -1.093 179.4128 -43.3124 -167.1574 77.813 -167.0964 69.0587 -45.9709 75.2977 -48.5473 -163.5769 -157.57 26.7304 -36.4873 147.8131 83.5896 -92.11 67.096 -171.0744 -51.8105 -55.2406 66.589 -174.1471 -175.1937 -53.364 65.8999 65.7543 -175.3382 -53.4494 -174.3312 -55.4236 66.4652 -51.6301 67.2774 -170.8337 39.7178 163.6211 -81.3412 -73.8949 50.0083 165.0461 168.8336 -67.2632 47.7746 159.1942 -25.1348 -83.0036 92.6674 33.9662 -150.3628 178.084 -63.5611 55.4771 58.8669 177.2218 -63.74 -63.9057 54.4492 173.4874 -67.8433 50.6622 169.1207 58.9919 177.4974 -64.044 173.4047 -68.0898 50.3687 61.213 -178.1404 -62.0361 -175.9861 -55.3395 60.7648 -60.0703 60.5764 176.6807 -58.8884 -179.557 64.3955 178.1082 57.4397 -58.6078 62.215 -58.4535 -174.5011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00145 0.00262 0.00344 0.00355 0.00445 0.00592 0.00798 0.00942 0.01118 0.01257 0.01469 0.01637 0.02162 0.02378 0.02476 0.03111 0.03746 0.03865 0.03890 0.03991 0.04375 0.04459 0.04498 0.04556 0.04583 0.04658 0.04666 0.04815 0.04845 0.05151 0.05257 0.05506 0.05667 0.05812 0.06022 0.06069 0.06404 0.06639 0.07228 0.07545 0.08253 0.08793 0.10062 0.10516 0.10740 0.11348 0.11497 0.11555 0.11976 0.12190 0.12299 0.13347 0.13588 0.13675 0.14160 0.14335 0.14664 0.15098 0.15127 0.15408 0.15433 0.15882 0.17051 0.17084 0.18141 0.19320 0.20258 0.20296 0.20461 0.24415 0.24639 0.26670 0.26946 0.27068 0.27180 0.27975 0.28423 0.28878 0.29451 0.31198 0.32573 0.32686 0.33257 0.33296 0.33319 0.33351 0.33442 0.33486 0.33492 0.33612 0.33768 0.33824 0.33909 0.34046 0.34106 0.34289 0.34518 0.34765 0.35175 0.35198 0.35685 0.36029 0.38204 0.39314 0.41160 0.42671 0.47056 0.49378 0.50879 0.60660 Angle between quadratic step and forces= 73.61 degrees. 1 2 0.00020228 0.00000005 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 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 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 2.03396 2.60248 2.56118 2.57689 3.01484 2.45958 2.76434 2.46219 1.91255 2.05671 2.05315 2.05651 2.92215 2.99650 2.91204 2.93195 2.91689 2.97620 2.94310 2.90325 2.88330 2.07170 2.07378 2.88368 2.07160 2.07372 2.06584 2.07007 2.06937 2.06901 2.06195 2.06892 2.06870 2.06680 2.06811 2.06669 2.06863 2.06846 2.07071 2.06122 2.29341 2.12721 1.86247 1.78283 2.30431 2.19322 1.95858 2.23037 2.09418 1.81740 2.00329 2.22825 2.05160 1.90045 1.87951 1.89811 1.92747 1.93029 1.92685 1.92639 1.88770 1.89662 1.96798 1.89003 1.89378 1.95168 1.91639 1.89634 1.79665 2.02198 1.87563 1.99489 1.89480 1.89612 1.92857 1.89113 1.85280 1.99804 1.89705 1.89223 1.92631 1.89082 1.85366 1.94056 1.90711 1.93070 1.90646 1.92964 1.84681 2.06110 2.07332 2.14639 1.95807 1.89095 1.97405 1.87398 1.88677 1.87578 1.95371 1.91062 1.96029 1.86798 1.90280 1.86403 1.95081 1.97390 1.91261 1.88074 1.87402 1.86727 1.89762 1.99087 1.96402 1.86197 1.87949 1.86425 3.12636 0.06438 -0.00043 -3.06242 -3.13985 0.01271 -0.01133 3.14123 0.01232 -3.13916 3.08113 -0.07035 2.35256 -0.86087 -0.69319 2.37656 0.01819 -3.13341 1.04202 3.13233 -1.06261 -2.08785 0.00246 2.09070 -0.01908 3.13134 -0.75594 -2.91745 1.35809 -2.91638 1.20530 -0.80234 1.31419 -0.84731 -2.85496 -2.75011 0.46653 -0.63682 2.57983 1.45891 -1.60762 1.17105 -2.98581 -0.90426 -0.96413 1.16220 -3.03944 -3.05771 -0.93138 1.15017 1.14763 -3.06023 -0.93287 -3.04265 -0.96733 1.16004 -0.90111 1.17421 -2.98161 0.69321 2.85573 -1.41967 -1.28971 0.87281 2.88060 2.94670 -1.17396 0.83382 2.77846 -0.43869 -1.44869 1.61735 0.59282 -2.62433 3.10815 -1.10935 0.96826 1.02742 3.09310 -1.11247 -1.11536 0.95032 3.02793 -1.18409 0.88422 2.95171 1.02960 3.09791 -1.11778 3.02648 -1.18839 0.87910 1.06837 -3.10914 -1.08273 -3.07154 -0.96586 1.06055 -1.04842 1.05726 3.08366 -1.02780 -3.13386 1.12391 3.10858 1.00251 -1.02290 1.08586 -1.02021 -3.04562 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00005 -0.00002 0.00012 0.00011 0.00012 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00011 0.00010 0.00012 0.00011 0.00010 0.00012 0.00012 0.00010 0.00012 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00013 -0.00013 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00008 0.00011 0.00000 0.00003 -0.00002 -0.00006 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00013 -0.00002 -0.00008 -0.00024 -0.00008 -0.00009 0.00011 0.00010 0.00004 0.00019 0.00019 0.00035 -0.00021 -0.00028 -0.00041 -0.00047 -0.00008 -0.00008 0.00054 0.00054 0.00065 0.00053 0.00053 0.00064 0.00003 -0.00011 0.00001 -0.00001 0.00000 0.00006 0.00005 0.00006 0.00007 0.00005 0.00006 -0.00006 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00003 0.00001 0.00001 0.00005 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00007 -0.00011 -0.00007 -0.00004 -0.00008 -0.00004 -0.00009 -0.00013 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00005 -0.00002 0.00012 0.00011 0.00012 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00011 0.00010 0.00012 0.00011 0.00010 0.00012 0.00012 0.00010 0.00012 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 2.03397 2.60249 2.56119 2.57688 3.01487 2.45956 2.76431 2.46219 1.91255 2.05672 2.05316 2.05644 2.92215 2.99650 2.91203 2.93196 2.91688 2.97618 2.94311 2.90322 2.88330 2.07169 2.07377 2.88367 2.07159 2.07372 2.06584 2.07007 2.06935 2.06901 2.06195 2.06892 2.06870 2.06680 2.06811 2.06669 2.06864 2.06845 2.07072 2.06121 2.29345 2.12720 1.86244 1.78284 2.30444 2.19309 1.95860 2.23034 2.09419 1.81739 2.00330 2.22821 2.05164 1.90045 1.87952 1.89807 1.92747 1.93022 1.92696 1.92639 1.88773 1.89660 1.96792 1.89009 1.89377 1.95169 1.91637 1.89633 1.79665 2.02196 1.87565 1.99491 1.89481 1.89611 1.92857 1.89112 1.85279 1.99805 1.89705 1.89221 1.92630 1.89082 1.85367 1.94055 1.90711 1.93073 1.90646 1.92964 1.84680 2.06112 2.07331 2.14637 1.95809 1.89092 1.97405 1.87397 1.88676 1.87581 1.95369 1.91063 1.96031 1.86798 1.90280 1.86404 1.95079 1.97384 1.91264 1.88077 1.87402 1.86728 1.89760 1.99088 1.96402 1.86195 1.87950 1.86427 3.12649 0.06436 -0.00052 -3.06265 -3.13993 0.01262 -0.01122 3.14133 0.01235 -3.13897 3.08133 -0.07000 2.35235 -0.86114 -0.69360 2.37609 0.01811 -3.13349 1.04255 3.13287 -1.06196 -2.08733 0.00299 2.09135 -0.01905 3.13123 -0.75594 -2.91746 1.35809 -2.91632 1.20535 -0.80229 1.31426 -0.84726 -2.85489 -2.75017 0.46654 -0.63689 2.57983 1.45884 -1.60763 1.17108 -2.98580 -0.90425 -0.96408 1.16223 -3.03941 -3.05769 -0.93138 1.15017 1.14756 -3.06034 -0.93294 -3.04270 -0.96741 1.15999 -0.90120 1.17409 -2.98170 0.69323 2.85575 -1.41965 -1.28969 0.87283 2.88062 2.94670 -1.17396 0.83383 2.77850 -0.43871 -1.44866 1.61731 0.59287 -2.62434 3.10827 -1.10925 0.96838 1.02753 3.09320 -1.11236 -1.11524 0.95043 3.02805 -1.18398 0.88432 2.95183 1.02971 3.09801 -1.11766 3.02660 -1.18829 0.87922 1.06834 -3.10917 -1.08277 -3.07155 -0.96588 1.06053 -1.04845 1.05723 3.08363 -1.02778 -3.13383 1.12395 3.10860 1.00254 -1.02286 1.08586 -1.02019 -3.04559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001102 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.095150e-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 1 1 1 3 3 4 4 5 6 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 6 22 5 7 6 39 8 9 10 13 22 31 35 14 22 23 27 15 16 17 15 18 19 20 21 24 25 26 28 29 30 32 33 34 36 37 38 1.0763 1.3772 1.3553 1.3636 1.5954 1.3016 1.4628 1.3029 1.0121 1.0884 1.0865 1.0883 1.5463 1.5857 1.541 1.5515 1.5435 1.5749 1.5574 1.5363 1.5258 1.0963 1.0974 1.526 1.0962 1.0974 1.0932 1.0954 1.0951 1.0949 1.0911 1.0948 1.0947 1.0937 1.0944 1.0936 1.0947 1.0946 1.0958 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 8 8 9 13 13 13 22 22 31 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 12 12 12 24 24 25 12 12 12 28 28 29 11 11 11 32 32 33 11 11 11 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 6 22 22 5 7 7 6 5 39 39 8 9 10 9 10 10 22 31 35 31 35 35 22 23 27 23 27 27 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.4029 121.8802 106.7116 102.1485 132.0271 125.662 112.2185 127.7908 119.9877 104.1295 114.7803 127.6693 117.5481 108.8879 107.688 108.7537 110.436 110.5977 110.4003 110.3738 108.1575 108.6683 112.7571 108.2906 108.5056 111.8228 109.8011 108.6521 102.9402 115.8507 107.4655 114.2989 108.5641 108.6398 110.4989 108.354 106.1576 114.4795 108.6931 108.4166 110.3692 108.3359 106.2068 111.1857 109.2695 110.6211 109.2323 110.5603 105.8142 118.0923 118.7924 122.979 112.1892 108.3432 113.1046 107.3711 108.104 107.4744 111.9393 109.4706 112.3164 107.0273 109.0223 106.8012 111.773 113.0962 109.5845 107.7586 107.3732 106.9867 108.7254 114.0685 112.5302 106.6832 107.6866 106.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 22 22 1 1 6 6 1 7 1 1 1 5 5 5 4 4 22 22 22 31 31 31 35 35 35 13 13 31 31 35 35 13 13 13 22 22 22 35 35 35 13 13 13 22 22 22 31 31 31 22 22 22 23 23 23 27 27 27 14 14 23 23 27 27 14 14 14 22 22 22 27 27 27 14 14 14 22 22 22 23 23 23 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 39 5 39 11 12 11 12 6 6 8 9 10 8 9 10 3 39 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 179.1275 3.6888 -0.0248 -175.4635 -179.9004 0.728 -0.6492 179.9792 0.7057 -179.8609 176.536 -4.0305 134.7919 -49.3242 -39.717 136.1669 1.0421 -179.5312 59.7033 179.4691 -60.8832 -119.6251 0.1407 119.7884 -1.093 179.4128 -43.3124 -167.1574 77.813 -167.0964 69.0587 -45.9709 75.2977 -48.5473 -163.5769 -157.57 26.7304 -36.4873 147.8131 83.5896 -92.11 67.096 -171.0744 -51.8105 -55.2406 66.589 -174.1471 -175.1937 -53.364 65.8999 65.7543 -175.3382 -53.4494 -174.3312 -55.4236 66.4652 -51.6301 67.2774 -170.8337 39.7178 163.6211 -81.3412 -73.8949 50.0083 165.0461 168.8336 -67.2632 47.7746 159.1942 -25.1348 -83.0036 92.6674 33.9662 -150.3628 178.084 -63.5611 55.4771 58.8669 177.2218 -63.74 -63.9057 54.4492 173.4874 -67.8433 50.6622 169.1207 58.9919 177.4974 -64.044 173.4047 -68.0898 50.3687 61.213 -178.1404 -62.0361 -175.9861 -55.3395 60.7648 -60.0703 60.5764 176.6807 -58.8884 -179.557 64.3955 178.1082 57.4397 -58.6078 62.215 -58.4535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.076324 0.000000 1.377176 2.239577 0.000000 1.355319 2.129844 2.192475 0.000000 2.205679 3.213473 2.246445 1.301552 0.000000 2.132258 3.197874 1.363631 2.054173 1.302934 0.000000 2.531114 2.830562 3.624378 1.462826 2.395231 3.453906 0.000000 2.845041 2.899729 4.030483 2.086902 3.091684 4.036092 1.088362 0.000000 3.364269 3.842722 4.227401 2.070287 2.445210 3.706188 1.086481 1.786262 0.000000 2.849827 2.903864 4.030651 2.085133 3.091037 4.029992 1.088259 1.789472 1.785790 0.000000 3.959031 4.520014 2.728025 4.792507 4.495803 3.262088 6.214939 6.730805 6.726846 6.437919 0.000000 3.441319 3.515296 2.728741 4.664702 4.909816 3.905693 5.926226 5.991917 6.707040 6.247782 2.777330 0.000000 5.096285 5.416115 4.015115 6.107179 5.967685 4.759402 7.483825 7.937149 8.096294 7.601488 1.546334 3.051893 0.000000 4.768043 4.723817 4.032788 6.036877 6.269007 5.189539 7.291043 7.402234 8.100356 7.484753 3.072924 1.543550 2.517828 0.000000 5.537965 5.715783 4.522353 6.681033 6.652042 5.432662 8.046053 8.312496 8.738535 8.250835 2.580869 2.581311 1.525778 1.525976 0.000000 6.010034 6.411882 4.857104 6.913100 6.625011 5.398104 8.305869 8.828934 8.835677 8.425569 2.161579 4.076248 1.096295 3.471495 2.168268 0.000000 5.104169 5.267051 4.240499 6.168909 6.200386 5.108396 7.448429 7.926563 8.130570 7.410614 2.163370 3.383186 1.097395 2.738706 2.141672 1.753773 0.000000 5.516998 5.386378 4.865368 6.791281 7.066175 6.018432 7.993503 7.979635 8.826273 8.235968 4.080621 2.160770 3.471172 1.096241 2.166765 4.308784 3.731226 0.000000 4.814651 4.590865 4.293144 6.136226 6.525590 5.544394 7.291694 7.427606 8.170961 7.327680 3.447289 2.158010 2.756150 1.097366 2.141588 3.734009 2.519938 1.754273 0.000000 6.502285 6.589121 5.551354 7.681783 7.696543 6.488111 9.017930 9.280113 9.742130 9.156270 3.510445 3.509677 2.150345 2.150044 1.093198 2.463547 2.464956 2.474262 2.450320 0.000000 5.900808 6.200903 4.765562 6.949912 6.772032 5.507378 8.358574 8.594645 8.974019 8.690902 2.859023 2.878198 2.169160 2.168567 1.095433 2.519226 3.059868 2.502884 3.058271 1.745781 0.000000 2.717302 3.180228 1.595384 3.767444 3.769009 2.634653 5.165419 5.496616 5.817511 5.467796 1.585678 1.574936 2.571539 2.582702 2.927044 3.505967 2.938790 3.504479 2.982013 3.963185 3.229614 0.000000 4.148271 4.413566 3.314984 5.136263 5.153513 4.138345 6.406150 6.363829 7.052657 6.952660 3.468092 1.557423 3.900715 2.537089 3.202435 4.727512 4.545296 2.671722 3.467719 4.142782 2.929288 2.450417 0.000000 3.716871 4.105502 2.988276 4.503515 4.467803 3.599029 5.716091 5.618312 6.283581 6.388855 3.853070 2.216512 4.624273 3.507159 4.168468 5.436761 5.256153 3.709806 4.330943 5.164658 3.880107 2.678479 1.095061 0.000000 4.910291 4.996949 4.264862 5.937484 6.076443 5.147602 7.102805 6.920954 7.801684 7.645229 4.444723 2.167390 4.634180 2.779421 3.640561 5.458141 5.215469 2.465769 3.682398 4.396186 3.348740 3.421432 1.094873 1.764602 0.000000 4.838527 5.247291 3.775785 5.733607 5.527713 4.384739 7.086760 7.149684 7.637834 7.652148 3.252903 2.224823 3.606622 2.785101 2.901160 4.230986 4.456333 2.950379 3.836269 3.830375 2.296440 2.732704 1.091136 1.769838 1.762607 0.000000 3.187466 2.822328 3.120805 4.473883 5.093815 4.412434 5.465082 5.318053 6.387450 5.712446 4.066612 1.536334 4.354647 2.501943 3.889522 5.433129 4.399663 2.779017 2.614919 4.643576 4.307615 2.636436 2.494424 2.789928 2.653468 3.473315 0.000000 3.106186 2.494689 3.286549 4.437910 5.216187 4.638084 5.314519 5.243654 6.308648 5.351604 4.219054 2.194504 4.418360 2.828224 4.178282 5.513629 4.193131 3.269730 2.500387 4.827762 4.819533 2.912925 3.472395 3.771761 3.703462 4.362268 1.094825 0.000000 4.236944 3.786485 4.183915 5.490322 6.124212 5.442637 6.400419 6.134481 7.336900 6.652537 4.880360 2.163308 4.924560 2.650647 4.147282 5.973067 4.979610 2.482155 2.776576 4.733907 4.513209 3.562924 2.781822 3.227560 2.489974 3.750486 1.094709 1.760383 0.000000 2.721793 2.390629 2.908053 3.852580 4.535935 4.053871 4.735538 4.454816 5.633788 5.117494 4.522922 2.198315 5.106145 3.471060 4.752314 6.161141 5.228245 3.720184 3.682349 5.598055 5.028596 2.956036 2.676778 2.524934 2.872361 3.733658 1.093702 1.781962 1.756908 0.000000 4.072386 4.688136 3.063800 4.653053 4.297874 3.288297 5.958000 6.680223 6.370212 6.009608 1.540986 4.022243 2.500188 4.349425 3.885004 2.789205 2.600073 5.421858 4.430593 4.642196 4.301006 2.603735 4.867869 5.084242 5.870543 4.739926 5.038051 4.924055 5.969272 5.403971 0.000000 3.876661 4.294628 3.180469 4.551063 4.474668 3.648897 5.727711 6.454367 6.249875 5.595566 2.196234 4.116662 2.815780 4.378336 4.154065 3.274526 2.475398 5.474112 4.192877 4.814978 4.793226 2.834024 5.236185 5.482598 6.165927 5.296139 4.868366 4.520779 5.809417 5.289191 1.094394 0.000000 3.820243 4.612878 2.857895 4.090735 3.522836 2.640595 5.359048 6.164531 5.618794 5.484074 2.211989 4.498497 3.478955 5.114498 4.760418 3.742806 3.668866 6.159480 5.271291 5.606378 5.037048 2.941950 5.163273 5.151020 6.225799 5.062405 5.419844 5.360877 6.425531 5.576122 1.093645 1.767448 0.000000 5.164038 5.768470 4.136404 5.690822 5.242108 4.245774 6.968801 7.732497 7.316801 6.987640 2.168828 4.852301 2.657054 4.926909 4.156004 2.503068 2.765040 5.973772 5.002445 4.741059 4.530790 3.543892 5.632617 5.936582 6.611283 5.340829 5.972927 5.856137 6.839297 6.416047 1.094674 1.763928 1.758943 0.000000 4.785989 5.527610 3.414994 5.378939 4.754760 3.472493 6.834981 7.334524 7.170530 7.248039 1.551523 3.555725 2.516798 3.941788 3.192189 2.634327 3.450194 4.743642 4.610615 4.112137 2.905303 2.542795 3.572569 3.819102 4.572973 2.966728 4.980641 5.389835 5.710045 5.272835 2.509896 3.482571 2.733848 2.784048 0.000000 5.677157 6.431784 4.330637 6.190562 5.478998 4.254786 7.621640 8.210315 7.888318 7.975652 2.166963 4.530717 2.779093 4.688520 3.664089 2.451064 3.670022 5.498400 5.277580 4.394713 3.384708 3.494317 4.606951 4.899165 5.562871 3.910975 5.972625 6.299369 6.687872 6.323326 2.655406 3.701633 2.909389 2.480638 1.094579 0.000000 4.491959 5.375602 3.145111 4.840604 4.027757 2.813833 6.265175 6.780291 6.472882 6.787903 2.234872 3.938997 3.505114 4.661861 4.149128 3.692407 4.344433 5.435594 5.342181 5.130074 3.820665 2.790758 3.759371 3.684907 4.811471 3.254575 5.216343 5.677029 6.021381 5.283025 2.862635 3.845863 2.651468 3.280023 1.095773 1.757122 0.000000 5.274663 5.935087 3.923772 5.966089 5.409721 4.122476 7.424455 7.794639 7.805685 7.907019 2.212205 3.393553 2.734349 3.651181 2.862572 2.868873 3.793438 4.247740 4.511179 3.757870 2.237321 2.856051 3.060015 3.449999 3.934828 2.211468 4.890720 5.468651 5.447642 5.221753 3.478790 4.358307 3.789689 3.738013 1.090750 1.764451 1.755538 0.000000 3.126216 4.178192 2.137888 3.004362 1.985370 1.012079 4.332491 4.938574 4.417433 4.929644 3.164909 4.292678 4.706605 5.459210 5.443210 5.169421 5.212495 6.287810 5.930425 6.495616 5.371389 2.954881 4.321175 3.821450 5.379089 4.317807 5.063398 5.379004 6.046359 4.785943 3.196686 3.828513 2.445544 3.982337 2.954251 3.619268 2.093581 3.654755 0.000000 0.8682232 0.3706169 0.3048008 1 -660.012789058 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 7.40D+01 3.14D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 6.73D+00 4.81D-01. 117 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 1.27D-01 5.13D-02. 117 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 1.22D-03 3.49D-03. 117 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 8.72D-06 2.16D-04. 117 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 5.27D-08 1.48D-05. 112 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 3.24D-10 1.21D-06. 30 vectors produced by pass 7 Test12= 2.72D-14 1.00D-09 XBig12= 1.75D-12 1.03D-07. 3 vectors produced by pass 8 Test12= 2.72D-14 1.00D-09 XBig12= 9.26D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 847 with 120 vectors. Isotropic polarizability for W= 0.000000 185.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.455889 -0.453915 -0.440423 -0.417893 -0.405617 -0.072117 -0.045527 -0.006929 0.005074 0.008419 1.295244 1.355176 1.195952 1.433640 1.383011 1.772507 1.502703 0.224455 0.409362 0.368396 6.569790747558D+02 PT23356S 2021-05-30T22:26:13.000 -10.41143 -10.33439 -10.33229 -10.33184 -10.32686 -10.32278 -10.32173 -10.31840 -10.31728 -10.31349 -6.92876 -1.36201 -1.16593 -1.04454 -0.98286 -0.96247 -0.94944 -0.89929 -0.86840 -0.84072 -0.83275 -0.82453 -0.81386 -0.77343 -0.75954 -0.71235 -0.70969 -0.69320 -0.67324 -0.64539 -0.63451 -0.61437 -0.61115 -0.59308 -0.58810 -0.57821 -0.57194 -0.55811 -0.55648 -0.54795 -0.53764 -0.52477 -0.52043 -0.51626 -0.50270 -0.49768 -0.49079 -0.47261 -0.47022 -0.46239 -0.45589 -0.45392 -0.44042 -0.41789 -0.40562 -0.07212 -0.04553 -0.00693 0.00507 0.00842 0.01355 0.02313 0.02726 0.03066 0.03186 0.03447 0.03564 0.04285 0.04969 0.05110 0.05378 0.06044 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-0.36848 0.03121 0.08749 0.16509 0.01664 0.01210 0.01350 0.01098 0.01401 1.10437 0.88506 0.19800 0.21437 0.21450 0.71977 0.48955 0.51889 0.51642 0.52074 0.29357 0.32747 0.30080 -0.55277 0.04695 0.06399 -0.01764 0.01551 0.01150 0.01475 0.01150 0.01475 1.10435 0.88494 0.21857 0.21275 0.20386 0.73427 0.51582 0.50820 0.49743 0.47839 0.37542 0.28369 0.18773 -0.06306 0.04573 -0.05996 0.00971 0.01687 0.00756 0.01251 0.00639 0.01593 1.10435 0.88494 0.21337 0.21721 0.20483 0.73404 0.51080 0.51517 0.49654 0.47570 0.29647 0.31020 0.22996 0.04703 -0.07098 0.01799 0.03605 0.01269 0.00815 0.01582 0.01041 0.01231 1.10430 0.88498 0.21310 0.20925 0.21716 0.73099 0.51064 0.50922 0.51336 0.48031 0.27965 0.22838 0.35693 0.15510 -0.07393 -0.01341 0.04326 0.01589 0.00439 0.01058 0.01176 0.01587 0.27330 0.47291 0.04700 -0.01250 0.00898 0.00778 0.00451 0.27355 0.47638 0.03875 -0.00544 0.01041 0.00592 0.00477 0.27335 0.47378 0.04642 -0.00782 0.00447 0.00981 0.00698 0.27361 0.47669 0.03913 0.00302 0.01010 0.00598 0.00498 0.27283 0.47957 0.02152 -0.04630 0.00465 0.00504 0.01232 0.27412 0.47965 0.05066 0.01799 0.01075 0.00630 0.00515 1.13295 0.85343 0.08748 0.18144 0.18015 0.66950 0.19759 0.36838 0.38935 0.33371 0.01334 0.00881 -0.00646 -0.19849 0.04673 0.21907 0.05074 0.03362 0.01640 0.02569 0.01675 0.01833 1.10432 0.88486 0.21392 0.20845 0.21826 0.73337 0.50790 0.49794 0.51359 0.51001 0.28520 0.32575 0.35314 0.25842 0.03886 -0.00173 0.03957 0.01175 0.00295 0.01044 0.01149 0.00879 0.27148 0.47995 0.03462 -0.02411 0.00472 0.00555 0.01185 0.26926 0.47175 0.02517 -0.01569 0.00466 0.01006 0.00745 0.27256 0.47548 0.04897 0.01151 0.01191 0.00589 0.00524 1.10429 0.88494 0.20975 0.21455 0.21865 0.73230 0.50123 0.50747 0.51339 0.50056 0.24847 0.33486 0.35956 0.15929 -0.03745 0.03101 -0.00852 0.00891 0.00395 0.01312 0.00747 0.01300 0.27206 0.48207 0.04174 0.00871 0.00939 0.00764 0.00496 0.27061 0.47208 0.03576 0.00103 0.00441 0.00867 0.00897 0.27294 0.47994 0.06874 0.00348 0.00467 0.00671 0.01099 1.10430 0.88493 0.21825 0.20936 0.21459 0.73338 0.51351 0.50053 0.50574 0.48889 0.34256 0.27567 0.30975 0.09141 0.01221 -0.00591 -0.01310 0.01538 0.00302 0.00641 0.01096 0.01053 0.27142 0.48358 0.03036 -0.01572 0.01203 0.00498 0.00507 0.27337 0.48856 0.05266 -0.00119 0.00510 0.00479 0.01268 0.27058 0.47358 0.03537 -0.00195 0.00706 0.00940 0.00555 1.10433 0.88484 0.20475 0.22231 0.21336 0.73473 0.49273 0.52148 0.50160 0.49326 0.26860 0.36254 0.31872 0.12701 0.03940 -0.01426 -0.03330 0.01280 0.00591 0.00634 0.00686 0.01408 0.26974 0.47121 0.02523 -0.01057 0.00685 0.01035 0.00486 0.27310 0.49916 0.06717 0.02865 0.00501 0.00573 0.01162 0.27232 0.47441 0.04458 -0.00286 0.00603 0.00967 0.00740 0.26123 0.37820 -0.11170 -0.04081 0.02278 0.01105 0.00474 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 C H C N N N C H H H C C C C C H H H H H H B C H H H C H H H C H H H C H H H H -0.685296 0.326432 -0.217959 0.348197 0.112051 -0.169480 -0.389660 0.236791 0.237782 0.237925 -0.302559 0.087959 -0.197105 -0.283012 -0.407775 0.198014 0.195660 0.192999 0.186500 0.250364 0.155375 0.361507 -0.737224 0.215942 0.227340 0.168441 -0.520805 0.173441 0.198471 0.152536 -0.432352 0.208288 0.164029 0.200401 -0.488075 0.222338 0.109559 0.188446 0.474512 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 14 15 22 23 27 31 35 C C N N N C C C C C C B C C C C -0.358864 -0.217959 0.348197 0.112051 0.305032 0.322838 -0.302559 0.087959 0.196569 0.096487 -0.002035 0.361507 -0.125500 0.003643 0.140366 0.032268 1.00000 182.809 -15.161 167.952 18.211 3.398 207.117 185.375 -8.469 162.468 3.965 2.994 190.807 -20.2191 -0.0008 -0.0005 0.0007 15.1720 24.0614 48.1617 82.2343 100.4815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4892 81.9677 100.3216 118.1354 120.2209 145.5832 168.8124 191.2312 212.9834 227.7847 232.0073 242.7333 285.4969 289.1448 302.8178 312.8152 335.1344 345.1828 367.8006 383.7604 398.6788 420.7325 462.7908 492.9235 518.0365 567.6750 660.7288 696.2373 699.4897 732.6913 769.0066 788.2202 801.8474 877.6503 886.6690 896.4237 905.6508 928.1169 948.1217 956.5615 972.0955 977.1568 1000.4713 1011.0616 1038.7526 1048.3532 1085.2773 1087.1631 1090.1600 1095.0979 1101.5435 1156.9334 1185.6563 1191.7654 1197.5274 1206.2787 1217.6465 1242.1997 1258.1429 1272.1778 1332.3538 1333.9910 1353.9992 1372.8932 1387.3682 1398.0927 1400.4618 1408.0266 1420.1220 1427.4807 1433.3125 1442.8794 1461.0910 1479.1516 1484.0124 1488.4832 1490.2173 1493.9778 1495.2727 1500.0282 1505.7955 1507.5155 1512.2303 1512.7609 1513.7795 1517.9821 1524.3734 1626.0217 3021.0662 3023.3269 3031.8960 3035.4961 3036.4932 3040.0611 3050.6747 3066.5472 3072.7881 3097.0832 3098.2837 3098.9794 3101.3423 3103.8907 3105.5686 3112.8735 3119.2407 3136.4752 3146.7392 3194.0966 3213.6705 3321.0219 3639.7565 3.1670 3.7270 3.9726 2.4153 2.2876 1.2536 2.0523 2.6510 1.9658 2.4216 1.2266 2.4082 1.3592 1.6711 2.3903 2.2974 1.9342 1.6076 2.2738 2.1482 2.7674 1.9852 3.1928 2.7125 2.6622 2.1863 5.0108 5.5311 5.1419 6.3093 2.6581 2.4257 1.2322 1.5610 2.2314 1.3631 2.7733 2.0478 2.0009 1.8965 1.5832 1.3601 1.6014 1.4025 1.5751 1.7615 1.8258 3.8639 2.7788 1.6429 1.8609 1.3418 2.5196 1.6982 1.8001 2.4806 2.2944 1.4460 2.0101 2.6983 1.5791 2.1159 3.9687 1.4300 1.4896 1.5103 1.2300 1.2524 3.0693 1.2328 1.2361 2.9187 1.4056 1.0683 1.0622 1.1313 1.0449 1.0997 1.0645 1.6446 1.0839 1.0632 1.1289 1.2032 1.1213 1.0733 1.0807 3.6655 1.0616 1.0592 1.0376 1.0371 1.0371 1.0390 1.0725 1.1029 1.0918 1.0317 1.1007 1.1000 1.1010 1.1019 1.1024 1.1024 1.0997 1.0996 1.0968 1.1081 1.1078 1.1026 1.0846 0.0042 0.0148 0.0236 0.0199 0.0195 0.0157 0.0345 0.0571 0.0525 0.0740 0.0389 0.0836 0.0653 0.0823 0.1291 0.1325 0.1280 0.1129 0.1812 0.1864 0.2592 0.2070 0.4029 0.3883 0.4209 0.4151 1.2888 1.5797 1.4823 1.9956 0.9261 0.8879 0.4668 0.7084 1.0336 0.6454 1.3402 1.0393 1.0598 1.0224 0.8815 0.7652 0.9444 0.8447 1.0013 1.1406 1.2670 2.6907 1.9457 1.1608 1.3304 1.0582 2.0869 1.4211 1.5209 2.1266 2.0043 1.3146 1.8747 2.5730 1.6516 2.2185 4.2868 1.5880 1.6893 1.7393 1.4214 1.4629 3.6470 1.4800 1.4962 3.5801 1.7679 1.3771 1.3782 1.4768 1.3672 1.4462 1.4022 2.1802 1.4481 1.4235 1.5211 1.6223 1.5139 1.4572 1.4796 5.7101 5.7086 5.7041 5.6197 5.6303 5.6339 5.6575 5.8806 6.1105 6.0736 5.8306 6.2254 6.2239 6.2394 6.2545 6.2642 6.2938 6.3039 6.3734 6.3985 6.6607 6.7410 7.1650 8.4658 0.3262 0.7737 0.3296 0.2808 0.0899 0.3218 0.6342 0.4274 2.4603 3.0325 0.1912 1.5581 0.6235 0.9356 0.8561 0.0484 3.0211 0.4836 0.1465 0.5752 6.0130 0.3709 0.5341 0.4337 0.8794 1.2576 0.2549 6.9503 4.7155 13.8088 8.4896 14.1297 74.0453 13.7578 2.0547 26.5486 74.5269 10.0742 14.5227 0.6977 3.3332 29.3825 18.3429 0.3159 22.5153 6.3091 4.4480 3.1950 4.2734 1.8398 46.2026 0.0119 2.2777 53.0482 76.7888 2.6061 0.4577 0.2816 37.4604 56.5732 5.9299 17.5168 10.2007 1.3341 0.5783 0.2513 3.2091 15.5899 2.1144 17.2785 4.9341 4.5162 6.0782 0.3433 0.6960 6.1281 22.2781 5.6084 7.4548 2.2417 17.8039 24.0376 6.9554 6.5292 27.4626 27.2058 27.3557 7.3464 47.0298 24.3697 51.4829 36.1933 17.1092 39.3254 5.9176 30.8074 63.0531 3.8060 82.9881 18.2951 47.3334 22.3164 28.9993 38.1311 42.8127 20.9715 32.7126 0.0793 0.6566 20.3805 188.3551 -0.01 0.02 -0.02 -0.01 0.05 -0.04 -0.04 -0.06 0.02 0.04 0.07 -0.02 0.03 0.01 0.01 -0.02 -0.06 0.03 0.10 0.18 -0.06 0.20 0.22 -0.07 0.11 0.15 -0.05 0.02 0.27 -0.10 -0.01 -0.03 0.03 -0.05 -0.04 0.00 0.08 0.04 0.04 0.07 0.03 0.01 0.12 0.08 -0.03 0.11 0.06 0.02 0.11 0.04 0.12 0.09 0.07 -0.04 0.11 0.02 0.10 0.20 0.13 -0.02 0.09 0.09 -0.12 -0.05 -0.06 0.02 -0.13 0.01 -0.12 -0.22 -0.03 -0.13 -0.13 0.02 -0.14 -0.09 0.07 -0.18 -0.10 -0.12 0.06 -0.05 -0.17 0.08 -0.11 -0.13 0.08 -0.16 -0.11 0.07 -0.03 -0.06 0.11 -0.01 -0.07 0.18 -0.10 -0.11 0.10 0.00 -0.04 0.11 -0.03 -0.03 -0.05 0.00 0.00 0.02 -0.07 -0.14 -0.08 -0.04 0.04 -0.15 -0.03 -0.11 0.06 -0.06 -0.15 -0.01 -0.14 -0.33 -0.03 -0.03 0.02 0.03 0.03 -0.06 -0.02 0.11 0.17 0.01 0.07 0.21 0.04 0.04 -0.17 -0.05 -0.02 -0.18 -0.13 0.07 -0.22 -0.03 0.07 -0.19 -0.03 -0.07 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.01 0.00 0.10 0.04 0.03 0.07 -0.01 -0.02 -0.05 -0.05 -0.03 -0.03 0.04 0.04 0.17 0.05 0.01 0.10 0.08 0.11 0.12 0.01 -0.02 0.08 -0.05 -0.08 -0.04 0.01 0.03 0.00 -0.01 -0.06 -0.09 0.00 -0.05 0.08 -0.01 -0.04 0.01 -0.03 -0.16 0.00 0.01 0.08 0.02 0.02 0.21 0.07 0.08 0.01 -0.07 -0.10 0.03 -0.14 0.02 -0.01 -0.15 0.05 0.02 -0.17 0.06 -0.01 -0.16 -0.01 -0.05 -0.08 -0.06 -0.05 -0.11 -0.10 -0.12 -0.11 -0.02 -0.04 -0.02 -0.11 -0.04 0.12 0.34 0.07 -0.09 -0.19 0.04 -0.13 -0.33 0.06 -0.07 -0.14 0.02 -0.05 0.02 0.02 -0.01 0.18 -0.01 -0.02 0.08 -0.01 -0.03 0.14 0.03 0.03 0.15 0.10 -0.04 0.18 0.02 -0.07 0.17 -0.01 0.04 -0.03 0.05 0.01 -0.03 -0.07 -0.01 0.00 0.06 -0.04 0.03 -0.05 -0.06 0.03 0.04 -0.01 0.02 0.11 -0.02 0.00 0.03 -0.05 0.06 -0.08 -0.06 0.06 -0.06 -0.13 0.05 0.04 -0.05 0.02 0.08 -0.01 -0.09 0.00 0.07 -0.10 -0.11 0.08 -0.13 -0.12 0.11 -0.07 -0.15 0.05 -0.14 -0.09 0.06 0.04 -0.14 0.01 0.10 -0.06 0.11 0.13 -0.21 0.08 -0.06 -0.19 0.15 -0.06 0.04 0.16 -0.14 0.03 0.14 -0.02 0.04 0.21 -0.02 0.02 0.05 0.03 0.10 0.07 0.04 0.07 0.05 0.07 0.11 0.01 0.01 0.14 0.00 0.17 -0.03 0.09 0.03 0.04 0.12 0.02 0.09 0.12 0.03 -0.04 0.02 0.05 0.04 0.00 0.06 -0.04 0.06 0.05 -0.08 -0.08 -0.03 0.13 -0.38 -0.14 0.42 -0.07 0.34 0.06 0.12 -0.32 0.00 0.00 -0.03 0.03 -0.01 -0.01 -0.04 -0.04 0.00 0.03 0.00 0.03 -0.03 -0.01 0.02 -0.01 -0.08 -0.02 0.07 -0.07 0.05 0.03 0.01 0.05 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